Starting phenix.real_space_refine on Mon Feb 19 02:41:46 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/5w5f_8767/02_2024/5w5f_8767.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/5w5f_8767/02_2024/5w5f_8767.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.4 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/5w5f_8767/02_2024/5w5f_8767.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/5w5f_8767/02_2024/5w5f_8767.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/5w5f_8767/02_2024/5w5f_8767.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/5w5f_8767/02_2024/5w5f_8767.pdb" } resolution = 3.4 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= 0.002 sd= 0.007 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 4 Type Number sf(0) Gaussians S 72 5.16 5 C 14904 2.51 5 N 3942 2.21 5 O 4554 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "A ARG 8": "NH1" <-> "NH2" Residue "A ARG 17": "NH1" <-> "NH2" Residue "A ARG 82": "NH1" <-> "NH2" Residue "A TYR 107": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A ARG 118": "NH1" <-> "NH2" Residue "R ARG 8": "NH1" <-> "NH2" Residue "R ARG 17": "NH1" <-> "NH2" Residue "R ARG 82": "NH1" <-> "NH2" Residue "R TYR 107": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R ARG 118": "NH1" <-> "NH2" Residue "C ARG 8": "NH1" <-> "NH2" Residue "C ARG 17": "NH1" <-> "NH2" Residue "C ARG 82": "NH1" <-> "NH2" Residue "C TYR 107": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C ARG 118": "NH1" <-> "NH2" Residue "B ARG 8": "NH1" <-> "NH2" Residue "B ARG 17": "NH1" <-> "NH2" Residue "B ARG 82": "NH1" <-> "NH2" Residue "B TYR 107": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ARG 118": "NH1" <-> "NH2" Residue "D ARG 8": "NH1" <-> "NH2" Residue "D ARG 17": "NH1" <-> "NH2" Residue "D ARG 82": "NH1" <-> "NH2" Residue "D TYR 107": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D ARG 118": "NH1" <-> "NH2" Residue "E ARG 8": "NH1" <-> "NH2" Residue "E ARG 17": "NH1" <-> "NH2" Residue "E ARG 82": "NH1" <-> "NH2" Residue "E TYR 107": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E ARG 118": "NH1" <-> "NH2" Residue "F ARG 8": "NH1" <-> "NH2" Residue "F ARG 17": "NH1" <-> "NH2" Residue "F ARG 82": "NH1" <-> "NH2" Residue "F TYR 107": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F ARG 118": "NH1" <-> "NH2" Residue "G ARG 8": "NH1" <-> "NH2" Residue "G ARG 17": "NH1" <-> "NH2" Residue "G ARG 82": "NH1" <-> "NH2" Residue "G TYR 107": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G ARG 118": "NH1" <-> "NH2" Residue "H ARG 8": "NH1" <-> "NH2" Residue "H ARG 17": "NH1" <-> "NH2" Residue "H ARG 82": "NH1" <-> "NH2" Residue "H TYR 107": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H ARG 118": "NH1" <-> "NH2" Residue "I ARG 8": "NH1" <-> "NH2" Residue "I ARG 17": "NH1" <-> "NH2" Residue "I ARG 82": "NH1" <-> "NH2" Residue "I TYR 107": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I ARG 118": "NH1" <-> "NH2" Residue "J ARG 8": "NH1" <-> "NH2" Residue "J ARG 17": "NH1" <-> "NH2" Residue "J ARG 82": "NH1" <-> "NH2" Residue "J TYR 107": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J ARG 118": "NH1" <-> "NH2" Residue "K ARG 8": "NH1" <-> "NH2" Residue "K ARG 17": "NH1" <-> "NH2" Residue "K ARG 82": "NH1" <-> "NH2" Residue "K TYR 107": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K ARG 118": "NH1" <-> "NH2" Residue "L ARG 8": "NH1" <-> "NH2" Residue "L ARG 17": "NH1" <-> "NH2" Residue "L ARG 82": "NH1" <-> "NH2" Residue "L TYR 107": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L ARG 118": "NH1" <-> "NH2" Residue "M ARG 8": "NH1" <-> "NH2" Residue "M ARG 17": "NH1" <-> "NH2" Residue "M ARG 82": "NH1" <-> "NH2" Residue "M TYR 107": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M ARG 118": "NH1" <-> "NH2" Residue "N ARG 8": "NH1" <-> "NH2" Residue "N ARG 17": "NH1" <-> "NH2" Residue "N ARG 82": "NH1" <-> "NH2" Residue "N TYR 107": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N ARG 118": "NH1" <-> "NH2" Residue "O ARG 8": "NH1" <-> "NH2" Residue "O ARG 17": "NH1" <-> "NH2" Residue "O ARG 82": "NH1" <-> "NH2" Residue "O TYR 107": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O ARG 118": "NH1" <-> "NH2" Residue "P ARG 8": "NH1" <-> "NH2" Residue "P ARG 17": "NH1" <-> "NH2" Residue "P ARG 82": "NH1" <-> "NH2" Residue "P TYR 107": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P ARG 118": "NH1" <-> "NH2" Residue "Q ARG 8": "NH1" <-> "NH2" Residue "Q ARG 17": "NH1" <-> "NH2" Residue "Q ARG 82": "NH1" <-> "NH2" Residue "Q TYR 107": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q ARG 118": "NH1" <-> "NH2" Time to flip residues: 0.06s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5238/modules/chem_data/mon_lib" Total number of atoms: 23472 Number of models: 1 Model: "" Number of chains: 18 Chain: "A" Number of atoms: 1304 Number of conformers: 1 Conformer: "" Number of residues, atoms: 163, 1304 Classifications: {'peptide': 163} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 5, 'TRANS': 157} Chain: "R" Number of atoms: 1304 Number of conformers: 1 Conformer: "" Number of residues, atoms: 163, 1304 Classifications: {'peptide': 163} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 5, 'TRANS': 157} Chain: "C" Number of atoms: 1304 Number of conformers: 1 Conformer: "" Number of residues, atoms: 163, 1304 Classifications: {'peptide': 163} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 5, 'TRANS': 157} Chain: "B" Number of atoms: 1304 Number of conformers: 1 Conformer: "" Number of residues, atoms: 163, 1304 Classifications: {'peptide': 163} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 5, 'TRANS': 157} Chain: "D" Number of atoms: 1304 Number of conformers: 1 Conformer: "" Number of residues, atoms: 163, 1304 Classifications: {'peptide': 163} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 5, 'TRANS': 157} Chain: "E" Number of atoms: 1304 Number of conformers: 1 Conformer: "" Number of residues, atoms: 163, 1304 Classifications: {'peptide': 163} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 5, 'TRANS': 157} Chain: "F" Number of atoms: 1304 Number of conformers: 1 Conformer: "" Number of residues, atoms: 163, 1304 Classifications: {'peptide': 163} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 5, 'TRANS': 157} Chain: "G" Number of atoms: 1304 Number of conformers: 1 Conformer: "" Number of residues, atoms: 163, 1304 Classifications: {'peptide': 163} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 5, 'TRANS': 157} Chain: "H" Number of atoms: 1304 Number of conformers: 1 Conformer: "" Number of residues, atoms: 163, 1304 Classifications: {'peptide': 163} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 5, 'TRANS': 157} Chain: "I" Number of atoms: 1304 Number of conformers: 1 Conformer: "" Number of residues, atoms: 163, 1304 Classifications: {'peptide': 163} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 5, 'TRANS': 157} Chain: "J" Number of atoms: 1304 Number of conformers: 1 Conformer: "" Number of residues, atoms: 163, 1304 Classifications: {'peptide': 163} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 5, 'TRANS': 157} Chain: "K" Number of atoms: 1304 Number of conformers: 1 Conformer: "" Number of residues, atoms: 163, 1304 Classifications: {'peptide': 163} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 5, 'TRANS': 157} Chain: "L" Number of atoms: 1304 Number of conformers: 1 Conformer: "" Number of residues, atoms: 163, 1304 Classifications: {'peptide': 163} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 5, 'TRANS': 157} Chain: "M" Number of atoms: 1304 Number of conformers: 1 Conformer: "" Number of residues, atoms: 163, 1304 Classifications: {'peptide': 163} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 5, 'TRANS': 157} Chain: "N" Number of atoms: 1304 Number of conformers: 1 Conformer: "" Number of residues, atoms: 163, 1304 Classifications: {'peptide': 163} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 5, 'TRANS': 157} Chain: "O" Number of atoms: 1304 Number of conformers: 1 Conformer: "" Number of residues, atoms: 163, 1304 Classifications: {'peptide': 163} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 5, 'TRANS': 157} Chain: "P" Number of atoms: 1304 Number of conformers: 1 Conformer: "" Number of residues, atoms: 163, 1304 Classifications: {'peptide': 163} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 5, 'TRANS': 157} Chain: "Q" Number of atoms: 1304 Number of conformers: 1 Conformer: "" Number of residues, atoms: 163, 1304 Classifications: {'peptide': 163} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 5, 'TRANS': 157} Time building chain proxies: 11.52, per 1000 atoms: 0.49 Number of scatterers: 23472 At special positions: 0 Unit cell: (102.96, 101.64, 146.52, 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 72 16.00 O 4554 8.00 N 3942 7.00 C 14904 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: 8.09 Conformation dependent library (CDL) restraints added in 4.2 seconds 5796 Ramachandran restraints generated. 2898 Oldfield, 0 Emsley, 2898 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 5472 Finding SS restraints... Secondary structure from input PDB file: 90 helices and 36 sheets defined 22.1% alpha, 49.1% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 3.02 Creating SS restraints... Processing helix chain 'A' and resid 4 through 10 removed outlier: 3.642A pdb=" N ARG A 8 " --> pdb=" O ASP A 4 " (cutoff:3.500A) removed outlier: 3.593A pdb=" N PHE A 10 " --> pdb=" O VAL A 6 " (cutoff:3.500A) Processing helix chain 'A' and resid 11 through 14 removed outlier: 3.725A pdb=" N ASP A 14 " --> pdb=" O GLU A 11 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 11 through 14' Processing helix chain 'A' and resid 31 through 34 removed outlier: 3.543A pdb=" N PHE A 34 " --> pdb=" O ASN A 31 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 31 through 34' Processing helix chain 'A' and resid 79 through 93 removed outlier: 4.242A pdb=" N PHE A 85 " --> pdb=" O ALA A 81 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N TRP A 88 " --> pdb=" O LYS A 84 " (cutoff:3.500A) removed outlier: 4.136A pdb=" N ALA A 92 " --> pdb=" O TRP A 88 " (cutoff:3.500A) Processing helix chain 'A' and resid 103 through 108 removed outlier: 3.512A pdb=" N TYR A 107 " --> pdb=" O LYS A 103 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N LYS A 108 " --> pdb=" O PRO A 104 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 103 through 108' Processing helix chain 'R' and resid 4 through 10 removed outlier: 3.642A pdb=" N ARG R 8 " --> pdb=" O ASP R 4 " (cutoff:3.500A) removed outlier: 3.594A pdb=" N PHE R 10 " --> pdb=" O VAL R 6 " (cutoff:3.500A) Processing helix chain 'R' and resid 11 through 14 removed outlier: 3.725A pdb=" N ASP R 14 " --> pdb=" O GLU R 11 " (cutoff:3.500A) No H-bonds generated for 'chain 'R' and resid 11 through 14' Processing helix chain 'R' and resid 31 through 34 removed outlier: 3.543A pdb=" N PHE R 34 " --> pdb=" O ASN R 31 " (cutoff:3.500A) No H-bonds generated for 'chain 'R' and resid 31 through 34' Processing helix chain 'R' and resid 79 through 93 removed outlier: 4.242A pdb=" N PHE R 85 " --> pdb=" O ALA R 81 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N TRP R 88 " --> pdb=" O LYS R 84 " (cutoff:3.500A) removed outlier: 4.135A pdb=" N ALA R 92 " --> pdb=" O TRP R 88 " (cutoff:3.500A) Processing helix chain 'R' and resid 103 through 108 removed outlier: 3.512A pdb=" N TYR R 107 " --> pdb=" O LYS R 103 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N LYS R 108 " --> pdb=" O PRO R 104 " (cutoff:3.500A) No H-bonds generated for 'chain 'R' and resid 103 through 108' Processing helix chain 'C' and resid 4 through 10 removed outlier: 3.642A pdb=" N ARG C 8 " --> pdb=" O ASP C 4 " (cutoff:3.500A) removed outlier: 3.594A pdb=" N PHE C 10 " --> pdb=" O VAL C 6 " (cutoff:3.500A) Processing helix chain 'C' and resid 11 through 14 removed outlier: 3.726A pdb=" N ASP C 14 " --> pdb=" O GLU C 11 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 11 through 14' Processing helix chain 'C' and resid 31 through 34 removed outlier: 3.543A pdb=" N PHE C 34 " --> pdb=" O ASN C 31 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 31 through 34' Processing helix chain 'C' and resid 79 through 93 removed outlier: 4.243A pdb=" N PHE C 85 " --> pdb=" O ALA C 81 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N TRP C 88 " --> pdb=" O LYS C 84 " (cutoff:3.500A) removed outlier: 4.135A pdb=" N ALA C 92 " --> pdb=" O TRP C 88 " (cutoff:3.500A) Processing helix chain 'C' and resid 103 through 108 removed outlier: 3.512A pdb=" N TYR C 107 " --> pdb=" O LYS C 103 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N LYS C 108 " --> pdb=" O PRO C 104 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 103 through 108' Processing helix chain 'B' and resid 4 through 10 removed outlier: 3.642A pdb=" N ARG B 8 " --> pdb=" O ASP B 4 " (cutoff:3.500A) removed outlier: 3.593A pdb=" N PHE B 10 " --> pdb=" O VAL B 6 " (cutoff:3.500A) Processing helix chain 'B' and resid 11 through 14 removed outlier: 3.725A pdb=" N ASP B 14 " --> pdb=" O GLU B 11 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 11 through 14' Processing helix chain 'B' and resid 31 through 34 removed outlier: 3.543A pdb=" N PHE B 34 " --> pdb=" O ASN B 31 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 31 through 34' Processing helix chain 'B' and resid 79 through 93 removed outlier: 4.242A pdb=" N PHE B 85 " --> pdb=" O ALA B 81 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N TRP B 88 " --> pdb=" O LYS B 84 " (cutoff:3.500A) removed outlier: 4.136A pdb=" N ALA B 92 " --> pdb=" O TRP B 88 " (cutoff:3.500A) Processing helix chain 'B' and resid 103 through 108 removed outlier: 3.512A pdb=" N TYR B 107 " --> pdb=" O LYS B 103 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N LYS B 108 " --> pdb=" O PRO B 104 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 103 through 108' Processing helix chain 'D' and resid 4 through 10 removed outlier: 3.642A pdb=" N ARG D 8 " --> pdb=" O ASP D 4 " (cutoff:3.500A) removed outlier: 3.594A pdb=" N PHE D 10 " --> pdb=" O VAL D 6 " (cutoff:3.500A) Processing helix chain 'D' and resid 11 through 14 removed outlier: 3.724A pdb=" N ASP D 14 " --> pdb=" O GLU D 11 " (cutoff:3.500A) No H-bonds generated for 'chain 'D' and resid 11 through 14' Processing helix chain 'D' and resid 31 through 34 removed outlier: 3.543A pdb=" N PHE D 34 " --> pdb=" O ASN D 31 " (cutoff:3.500A) No H-bonds generated for 'chain 'D' and resid 31 through 34' Processing helix chain 'D' and resid 79 through 93 removed outlier: 4.242A pdb=" N PHE D 85 " --> pdb=" O ALA D 81 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N TRP D 88 " --> pdb=" O LYS D 84 " (cutoff:3.500A) removed outlier: 4.135A pdb=" N ALA D 92 " --> pdb=" O TRP D 88 " (cutoff:3.500A) Processing helix chain 'D' and resid 103 through 108 removed outlier: 3.512A pdb=" N TYR D 107 " --> pdb=" O LYS D 103 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N LYS D 108 " --> pdb=" O PRO D 104 " (cutoff:3.500A) No H-bonds generated for 'chain 'D' and resid 103 through 108' Processing helix chain 'E' and resid 4 through 10 removed outlier: 3.642A pdb=" N ARG E 8 " --> pdb=" O ASP E 4 " (cutoff:3.500A) removed outlier: 3.594A pdb=" N PHE E 10 " --> pdb=" O VAL E 6 " (cutoff:3.500A) Processing helix chain 'E' and resid 11 through 14 removed outlier: 3.724A pdb=" N ASP E 14 " --> pdb=" O GLU E 11 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 11 through 14' Processing helix chain 'E' and resid 31 through 34 removed outlier: 3.543A pdb=" N PHE E 34 " --> pdb=" O ASN E 31 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 31 through 34' Processing helix chain 'E' and resid 79 through 93 removed outlier: 4.242A pdb=" N PHE E 85 " --> pdb=" O ALA E 81 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N TRP E 88 " --> pdb=" O LYS E 84 " (cutoff:3.500A) removed outlier: 4.136A pdb=" N ALA E 92 " --> pdb=" O TRP E 88 " (cutoff:3.500A) Processing helix chain 'E' and resid 103 through 108 removed outlier: 3.512A pdb=" N TYR E 107 " --> pdb=" O LYS E 103 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N LYS E 108 " --> pdb=" O PRO E 104 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 103 through 108' Processing helix chain 'F' and resid 4 through 10 removed outlier: 3.642A pdb=" N ARG F 8 " --> pdb=" O ASP F 4 " (cutoff:3.500A) removed outlier: 3.594A pdb=" N PHE F 10 " --> pdb=" O VAL F 6 " (cutoff:3.500A) Processing helix chain 'F' and resid 11 through 14 removed outlier: 3.725A pdb=" N ASP F 14 " --> pdb=" O GLU F 11 " (cutoff:3.500A) No H-bonds generated for 'chain 'F' and resid 11 through 14' Processing helix chain 'F' and resid 31 through 34 removed outlier: 3.543A pdb=" N PHE F 34 " --> pdb=" O ASN F 31 " (cutoff:3.500A) No H-bonds generated for 'chain 'F' and resid 31 through 34' Processing helix chain 'F' and resid 79 through 93 removed outlier: 4.242A pdb=" N PHE F 85 " --> pdb=" O ALA F 81 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N TRP F 88 " --> pdb=" O LYS F 84 " (cutoff:3.500A) removed outlier: 4.136A pdb=" N ALA F 92 " --> pdb=" O TRP F 88 " (cutoff:3.500A) Processing helix chain 'F' and resid 103 through 108 removed outlier: 3.511A pdb=" N TYR F 107 " --> pdb=" O LYS F 103 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N LYS F 108 " --> pdb=" O PRO F 104 " (cutoff:3.500A) No H-bonds generated for 'chain 'F' and resid 103 through 108' Processing helix chain 'G' and resid 4 through 10 removed outlier: 3.642A pdb=" N ARG G 8 " --> pdb=" O ASP G 4 " (cutoff:3.500A) removed outlier: 3.594A pdb=" N PHE G 10 " --> pdb=" O VAL G 6 " (cutoff:3.500A) Processing helix chain 'G' and resid 11 through 14 removed outlier: 3.725A pdb=" N ASP G 14 " --> pdb=" O GLU G 11 " (cutoff:3.500A) No H-bonds generated for 'chain 'G' and resid 11 through 14' Processing helix chain 'G' and resid 31 through 34 removed outlier: 3.543A pdb=" N PHE G 34 " --> pdb=" O ASN G 31 " (cutoff:3.500A) No H-bonds generated for 'chain 'G' and resid 31 through 34' Processing helix chain 'G' and resid 79 through 93 removed outlier: 4.242A pdb=" N PHE G 85 " --> pdb=" O ALA G 81 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N TRP G 88 " --> pdb=" O LYS G 84 " (cutoff:3.500A) removed outlier: 4.136A pdb=" N ALA G 92 " --> pdb=" O TRP G 88 " (cutoff:3.500A) Processing helix chain 'G' and resid 103 through 108 removed outlier: 3.512A pdb=" N TYR G 107 " --> pdb=" O LYS G 103 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N LYS G 108 " --> pdb=" O PRO G 104 " (cutoff:3.500A) No H-bonds generated for 'chain 'G' and resid 103 through 108' Processing helix chain 'H' and resid 4 through 10 removed outlier: 3.642A pdb=" N ARG H 8 " --> pdb=" O ASP H 4 " (cutoff:3.500A) removed outlier: 3.593A pdb=" N PHE H 10 " --> pdb=" O VAL H 6 " (cutoff:3.500A) Processing helix chain 'H' and resid 11 through 14 removed outlier: 3.725A pdb=" N ASP H 14 " --> pdb=" O GLU H 11 " (cutoff:3.500A) No H-bonds generated for 'chain 'H' and resid 11 through 14' Processing helix chain 'H' and resid 31 through 34 removed outlier: 3.544A pdb=" N PHE H 34 " --> pdb=" O ASN H 31 " (cutoff:3.500A) No H-bonds generated for 'chain 'H' and resid 31 through 34' Processing helix chain 'H' and resid 79 through 93 removed outlier: 4.242A pdb=" N PHE H 85 " --> pdb=" O ALA H 81 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N TRP H 88 " --> pdb=" O LYS H 84 " (cutoff:3.500A) removed outlier: 4.135A pdb=" N ALA H 92 " --> pdb=" O TRP H 88 " (cutoff:3.500A) Processing helix chain 'H' and resid 103 through 108 removed outlier: 3.512A pdb=" N TYR H 107 " --> pdb=" O LYS H 103 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N LYS H 108 " --> pdb=" O PRO H 104 " (cutoff:3.500A) No H-bonds generated for 'chain 'H' and resid 103 through 108' Processing helix chain 'I' and resid 4 through 10 removed outlier: 3.642A pdb=" N ARG I 8 " --> pdb=" O ASP I 4 " (cutoff:3.500A) removed outlier: 3.594A pdb=" N PHE I 10 " --> pdb=" O VAL I 6 " (cutoff:3.500A) Processing helix chain 'I' and resid 11 through 14 removed outlier: 3.725A pdb=" N ASP I 14 " --> pdb=" O GLU I 11 " (cutoff:3.500A) No H-bonds generated for 'chain 'I' and resid 11 through 14' Processing helix chain 'I' and resid 31 through 34 removed outlier: 3.543A pdb=" N PHE I 34 " --> pdb=" O ASN I 31 " (cutoff:3.500A) No H-bonds generated for 'chain 'I' and resid 31 through 34' Processing helix chain 'I' and resid 79 through 93 removed outlier: 4.242A pdb=" N PHE I 85 " --> pdb=" O ALA I 81 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N TRP I 88 " --> pdb=" O LYS I 84 " (cutoff:3.500A) removed outlier: 4.135A pdb=" N ALA I 92 " --> pdb=" O TRP I 88 " (cutoff:3.500A) Processing helix chain 'I' and resid 103 through 108 removed outlier: 3.512A pdb=" N TYR I 107 " --> pdb=" O LYS I 103 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N LYS I 108 " --> pdb=" O PRO I 104 " (cutoff:3.500A) No H-bonds generated for 'chain 'I' and resid 103 through 108' Processing helix chain 'J' and resid 4 through 10 removed outlier: 3.642A pdb=" N ARG J 8 " --> pdb=" O ASP J 4 " (cutoff:3.500A) removed outlier: 3.594A pdb=" N PHE J 10 " --> pdb=" O VAL J 6 " (cutoff:3.500A) Processing helix chain 'J' and resid 11 through 14 removed outlier: 3.724A pdb=" N ASP J 14 " --> pdb=" O GLU J 11 " (cutoff:3.500A) No H-bonds generated for 'chain 'J' and resid 11 through 14' Processing helix chain 'J' and resid 31 through 34 removed outlier: 3.543A pdb=" N PHE J 34 " --> pdb=" O ASN J 31 " (cutoff:3.500A) No H-bonds generated for 'chain 'J' and resid 31 through 34' Processing helix chain 'J' and resid 79 through 93 removed outlier: 4.242A pdb=" N PHE J 85 " --> pdb=" O ALA J 81 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N TRP J 88 " --> pdb=" O LYS J 84 " (cutoff:3.500A) removed outlier: 4.135A pdb=" N ALA J 92 " --> pdb=" O TRP J 88 " (cutoff:3.500A) Processing helix chain 'J' and resid 103 through 108 removed outlier: 3.511A pdb=" N TYR J 107 " --> pdb=" O LYS J 103 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N LYS J 108 " --> pdb=" O PRO J 104 " (cutoff:3.500A) No H-bonds generated for 'chain 'J' and resid 103 through 108' Processing helix chain 'K' and resid 4 through 10 removed outlier: 3.642A pdb=" N ARG K 8 " --> pdb=" O ASP K 4 " (cutoff:3.500A) removed outlier: 3.593A pdb=" N PHE K 10 " --> pdb=" O VAL K 6 " (cutoff:3.500A) Processing helix chain 'K' and resid 11 through 14 removed outlier: 3.724A pdb=" N ASP K 14 " --> pdb=" O GLU K 11 " (cutoff:3.500A) No H-bonds generated for 'chain 'K' and resid 11 through 14' Processing helix chain 'K' and resid 31 through 34 removed outlier: 3.542A pdb=" N PHE K 34 " --> pdb=" O ASN K 31 " (cutoff:3.500A) No H-bonds generated for 'chain 'K' and resid 31 through 34' Processing helix chain 'K' and resid 79 through 93 removed outlier: 4.242A pdb=" N PHE K 85 " --> pdb=" O ALA K 81 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N TRP K 88 " --> pdb=" O LYS K 84 " (cutoff:3.500A) removed outlier: 4.136A pdb=" N ALA K 92 " --> pdb=" O TRP K 88 " (cutoff:3.500A) Processing helix chain 'K' and resid 103 through 108 removed outlier: 3.512A pdb=" N TYR K 107 " --> pdb=" O LYS K 103 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N LYS K 108 " --> pdb=" O PRO K 104 " (cutoff:3.500A) No H-bonds generated for 'chain 'K' and resid 103 through 108' Processing helix chain 'L' and resid 4 through 10 removed outlier: 3.642A pdb=" N ARG L 8 " --> pdb=" O ASP L 4 " (cutoff:3.500A) removed outlier: 3.594A pdb=" N PHE L 10 " --> pdb=" O VAL L 6 " (cutoff:3.500A) Processing helix chain 'L' and resid 11 through 14 removed outlier: 3.724A pdb=" N ASP L 14 " --> pdb=" O GLU L 11 " (cutoff:3.500A) No H-bonds generated for 'chain 'L' and resid 11 through 14' Processing helix chain 'L' and resid 31 through 34 removed outlier: 3.543A pdb=" N PHE L 34 " --> pdb=" O ASN L 31 " (cutoff:3.500A) No H-bonds generated for 'chain 'L' and resid 31 through 34' Processing helix chain 'L' and resid 79 through 93 removed outlier: 4.241A pdb=" N PHE L 85 " --> pdb=" O ALA L 81 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N TRP L 88 " --> pdb=" O LYS L 84 " (cutoff:3.500A) removed outlier: 4.136A pdb=" N ALA L 92 " --> pdb=" O TRP L 88 " (cutoff:3.500A) Processing helix chain 'L' and resid 103 through 108 removed outlier: 3.512A pdb=" N TYR L 107 " --> pdb=" O LYS L 103 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N LYS L 108 " --> pdb=" O PRO L 104 " (cutoff:3.500A) No H-bonds generated for 'chain 'L' and resid 103 through 108' Processing helix chain 'M' and resid 4 through 10 removed outlier: 3.643A pdb=" N ARG M 8 " --> pdb=" O ASP M 4 " (cutoff:3.500A) removed outlier: 3.594A pdb=" N PHE M 10 " --> pdb=" O VAL M 6 " (cutoff:3.500A) Processing helix chain 'M' and resid 11 through 14 removed outlier: 3.725A pdb=" N ASP M 14 " --> pdb=" O GLU M 11 " (cutoff:3.500A) No H-bonds generated for 'chain 'M' and resid 11 through 14' Processing helix chain 'M' and resid 31 through 34 removed outlier: 3.542A pdb=" N PHE M 34 " --> pdb=" O ASN M 31 " (cutoff:3.500A) No H-bonds generated for 'chain 'M' and resid 31 through 34' Processing helix chain 'M' and resid 79 through 93 removed outlier: 4.242A pdb=" N PHE M 85 " --> pdb=" O ALA M 81 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N TRP M 88 " --> pdb=" O LYS M 84 " (cutoff:3.500A) removed outlier: 4.135A pdb=" N ALA M 92 " --> pdb=" O TRP M 88 " (cutoff:3.500A) Processing helix chain 'M' and resid 103 through 108 removed outlier: 3.512A pdb=" N TYR M 107 " --> pdb=" O LYS M 103 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N LYS M 108 " --> pdb=" O PRO M 104 " (cutoff:3.500A) No H-bonds generated for 'chain 'M' and resid 103 through 108' Processing helix chain 'N' and resid 4 through 10 removed outlier: 3.642A pdb=" N ARG N 8 " --> pdb=" O ASP N 4 " (cutoff:3.500A) removed outlier: 3.594A pdb=" N PHE N 10 " --> pdb=" O VAL N 6 " (cutoff:3.500A) Processing helix chain 'N' and resid 11 through 14 removed outlier: 3.725A pdb=" N ASP N 14 " --> pdb=" O GLU N 11 " (cutoff:3.500A) No H-bonds generated for 'chain 'N' and resid 11 through 14' Processing helix chain 'N' and resid 31 through 34 removed outlier: 3.543A pdb=" N PHE N 34 " --> pdb=" O ASN N 31 " (cutoff:3.500A) No H-bonds generated for 'chain 'N' and resid 31 through 34' Processing helix chain 'N' and resid 79 through 93 removed outlier: 4.242A pdb=" N PHE N 85 " --> pdb=" O ALA N 81 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N TRP N 88 " --> pdb=" O LYS N 84 " (cutoff:3.500A) removed outlier: 4.136A pdb=" N ALA N 92 " --> pdb=" O TRP N 88 " (cutoff:3.500A) Processing helix chain 'N' and resid 103 through 108 removed outlier: 3.512A pdb=" N TYR N 107 " --> pdb=" O LYS N 103 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N LYS N 108 " --> pdb=" O PRO N 104 " (cutoff:3.500A) No H-bonds generated for 'chain 'N' and resid 103 through 108' Processing helix chain 'O' and resid 4 through 10 removed outlier: 3.642A pdb=" N ARG O 8 " --> pdb=" O ASP O 4 " (cutoff:3.500A) removed outlier: 3.594A pdb=" N PHE O 10 " --> pdb=" O VAL O 6 " (cutoff:3.500A) Processing helix chain 'O' and resid 11 through 14 removed outlier: 3.725A pdb=" N ASP O 14 " --> pdb=" O GLU O 11 " (cutoff:3.500A) No H-bonds generated for 'chain 'O' and resid 11 through 14' Processing helix chain 'O' and resid 31 through 34 removed outlier: 3.543A pdb=" N PHE O 34 " --> pdb=" O ASN O 31 " (cutoff:3.500A) No H-bonds generated for 'chain 'O' and resid 31 through 34' Processing helix chain 'O' and resid 79 through 93 removed outlier: 4.243A pdb=" N PHE O 85 " --> pdb=" O ALA O 81 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N TRP O 88 " --> pdb=" O LYS O 84 " (cutoff:3.500A) removed outlier: 4.136A pdb=" N ALA O 92 " --> pdb=" O TRP O 88 " (cutoff:3.500A) Processing helix chain 'O' and resid 103 through 108 removed outlier: 3.512A pdb=" N TYR O 107 " --> pdb=" O LYS O 103 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N LYS O 108 " --> pdb=" O PRO O 104 " (cutoff:3.500A) No H-bonds generated for 'chain 'O' and resid 103 through 108' Processing helix chain 'P' and resid 4 through 10 removed outlier: 3.642A pdb=" N ARG P 8 " --> pdb=" O ASP P 4 " (cutoff:3.500A) removed outlier: 3.594A pdb=" N PHE P 10 " --> pdb=" O VAL P 6 " (cutoff:3.500A) Processing helix chain 'P' and resid 11 through 14 removed outlier: 3.726A pdb=" N ASP P 14 " --> pdb=" O GLU P 11 " (cutoff:3.500A) No H-bonds generated for 'chain 'P' and resid 11 through 14' Processing helix chain 'P' and resid 31 through 34 removed outlier: 3.543A pdb=" N PHE P 34 " --> pdb=" O ASN P 31 " (cutoff:3.500A) No H-bonds generated for 'chain 'P' and resid 31 through 34' Processing helix chain 'P' and resid 79 through 93 removed outlier: 4.242A pdb=" N PHE P 85 " --> pdb=" O ALA P 81 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N TRP P 88 " --> pdb=" O LYS P 84 " (cutoff:3.500A) removed outlier: 4.136A pdb=" N ALA P 92 " --> pdb=" O TRP P 88 " (cutoff:3.500A) Processing helix chain 'P' and resid 103 through 108 removed outlier: 3.512A pdb=" N TYR P 107 " --> pdb=" O LYS P 103 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N LYS P 108 " --> pdb=" O PRO P 104 " (cutoff:3.500A) No H-bonds generated for 'chain 'P' and resid 103 through 108' Processing helix chain 'Q' and resid 4 through 10 removed outlier: 3.641A pdb=" N ARG Q 8 " --> pdb=" O ASP Q 4 " (cutoff:3.500A) removed outlier: 3.594A pdb=" N PHE Q 10 " --> pdb=" O VAL Q 6 " (cutoff:3.500A) Processing helix chain 'Q' and resid 11 through 14 removed outlier: 3.725A pdb=" N ASP Q 14 " --> pdb=" O GLU Q 11 " (cutoff:3.500A) No H-bonds generated for 'chain 'Q' and resid 11 through 14' Processing helix chain 'Q' and resid 31 through 34 removed outlier: 3.543A pdb=" N PHE Q 34 " --> pdb=" O ASN Q 31 " (cutoff:3.500A) No H-bonds generated for 'chain 'Q' and resid 31 through 34' Processing helix chain 'Q' and resid 79 through 93 removed outlier: 4.242A pdb=" N PHE Q 85 " --> pdb=" O ALA Q 81 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N TRP Q 88 " --> pdb=" O LYS Q 84 " (cutoff:3.500A) removed outlier: 4.135A pdb=" N ALA Q 92 " --> pdb=" O TRP Q 88 " (cutoff:3.500A) Processing helix chain 'Q' and resid 103 through 108 removed outlier: 3.512A pdb=" N TYR Q 107 " --> pdb=" O LYS Q 103 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N LYS Q 108 " --> pdb=" O PRO Q 104 " (cutoff:3.500A) No H-bonds generated for 'chain 'Q' and resid 103 through 108' Processing sheet with id=AA1, first strand: chain 'A' and resid 21 through 24 removed outlier: 6.744A pdb=" N ALA A 111 " --> pdb=" O LYS A 130 " (cutoff:3.500A) removed outlier: 5.217A pdb=" N LYS A 130 " --> pdb=" O ALA A 111 " (cutoff:3.500A) removed outlier: 6.853A pdb=" N VAL A 113 " --> pdb=" O GLU A 128 " (cutoff:3.500A) removed outlier: 4.921A pdb=" N GLU A 128 " --> pdb=" O VAL A 113 " (cutoff:3.500A) removed outlier: 7.217A pdb=" N GLN A 115 " --> pdb=" O GLU A 126 " (cutoff:3.500A) removed outlier: 5.730A pdb=" N GLU A 126 " --> pdb=" O GLN A 115 " (cutoff:3.500A) removed outlier: 6.766A pdb=" N THR A 156 " --> pdb=" O THR A 135 " (cutoff:3.500A) removed outlier: 5.432A pdb=" N VAL A 137 " --> pdb=" O GLU A 154 " (cutoff:3.500A) removed outlier: 7.801A pdb=" N GLU A 154 " --> pdb=" O VAL A 137 " (cutoff:3.500A) removed outlier: 5.200A pdb=" N THR A 70 " --> pdb=" O ALA A 40 " (cutoff:3.500A) removed outlier: 6.340A pdb=" N MET A 74 " --> pdb=" O CYS A 36 " (cutoff:3.500A) removed outlier: 6.425A pdb=" N CYS A 36 " --> pdb=" O MET A 74 " (cutoff:3.500A) removed outlier: 3.675A pdb=" N LEU D 142 " --> pdb=" O THR A 39 " (cutoff:3.500A) removed outlier: 3.754A pdb=" N LEU D 140 " --> pdb=" O LEU A 41 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'A' and resid 161 through 163 removed outlier: 3.711A pdb=" N TYR A 161 " --> pdb=" O LYS A 130 " (cutoff:3.500A) removed outlier: 4.295A pdb=" N GLU A 128 " --> pdb=" O GLU A 163 " (cutoff:3.500A) removed outlier: 22.513A pdb=" N ILE A 129 " --> pdb=" O GLY P 52 " (cutoff:3.500A) removed outlier: 20.122A pdb=" N GLY P 52 " --> pdb=" O ILE A 129 " (cutoff:3.500A) removed outlier: 16.307A pdb=" N GLY A 131 " --> pdb=" O PRO P 50 " (cutoff:3.500A) removed outlier: 12.473A pdb=" N TRP A 133 " --> pdb=" O LYS P 48 " (cutoff:3.500A) removed outlier: 9.012A pdb=" N LYS P 48 " --> pdb=" O TRP A 133 " (cutoff:3.500A) removed outlier: 5.426A pdb=" N THR A 135 " --> pdb=" O VAL P 46 " (cutoff:3.500A) removed outlier: 3.694A pdb=" N ILE P 45 " --> pdb=" O THR P 65 " (cutoff:3.500A) removed outlier: 4.060A pdb=" N ASP P 63 " --> pdb=" O GLU P 47 " (cutoff:3.500A) removed outlier: 5.690A pdb=" N ILE P 49 " --> pdb=" O ALA P 61 " (cutoff:3.500A) removed outlier: 5.796A pdb=" N ALA P 61 " --> pdb=" O ILE P 49 " (cutoff:3.500A) removed outlier: 7.273A pdb=" N VAL P 51 " --> pdb=" O ASN P 59 " (cutoff:3.500A) removed outlier: 5.864A pdb=" N ASN P 59 " --> pdb=" O VAL P 51 " (cutoff:3.500A) removed outlier: 6.984A pdb=" N PHE P 53 " --> pdb=" O LYS P 57 " (cutoff:3.500A) removed outlier: 5.103A pdb=" N LYS P 57 " --> pdb=" O PHE P 53 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'A' and resid 56 through 66 removed outlier: 5.104A pdb=" N LYS A 57 " --> pdb=" O PHE A 53 " (cutoff:3.500A) removed outlier: 6.983A pdb=" N PHE A 53 " --> pdb=" O LYS A 57 " (cutoff:3.500A) removed outlier: 5.865A pdb=" N ASN A 59 " --> pdb=" O VAL A 51 " (cutoff:3.500A) removed outlier: 7.274A pdb=" N VAL A 51 " --> pdb=" O ASN A 59 " (cutoff:3.500A) removed outlier: 5.795A pdb=" N ALA A 61 " --> pdb=" O ILE A 49 " (cutoff:3.500A) removed outlier: 5.691A pdb=" N ILE A 49 " --> pdb=" O ALA A 61 " (cutoff:3.500A) removed outlier: 4.060A pdb=" N ASP A 63 " --> pdb=" O GLU A 47 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N ILE A 45 " --> pdb=" O THR A 65 " (cutoff:3.500A) removed outlier: 5.430A pdb=" N THR D 135 " --> pdb=" O VAL A 46 " (cutoff:3.500A) removed outlier: 8.999A pdb=" N LYS A 48 " --> pdb=" O TRP D 133 " (cutoff:3.500A) removed outlier: 12.454A pdb=" N TRP D 133 " --> pdb=" O LYS A 48 " (cutoff:3.500A) removed outlier: 16.301A pdb=" N GLY D 131 " --> pdb=" O PRO A 50 " (cutoff:3.500A) removed outlier: 20.125A pdb=" N GLY A 52 " --> pdb=" O ILE D 129 " (cutoff:3.500A) removed outlier: 22.526A pdb=" N ILE D 129 " --> pdb=" O GLY A 52 " (cutoff:3.500A) removed outlier: 4.295A pdb=" N GLU D 128 " --> pdb=" O GLU D 163 " (cutoff:3.500A) removed outlier: 3.710A pdb=" N TYR D 161 " --> pdb=" O LYS D 130 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'D' and resid 21 through 24 removed outlier: 6.745A pdb=" N ALA D 111 " --> pdb=" O LYS D 130 " (cutoff:3.500A) removed outlier: 5.218A pdb=" N LYS D 130 " --> pdb=" O ALA D 111 " (cutoff:3.500A) removed outlier: 6.853A pdb=" N VAL D 113 " --> pdb=" O GLU D 128 " (cutoff:3.500A) removed outlier: 4.921A pdb=" N GLU D 128 " --> pdb=" O VAL D 113 " (cutoff:3.500A) removed outlier: 7.217A pdb=" N GLN D 115 " --> pdb=" O GLU D 126 " (cutoff:3.500A) removed outlier: 5.730A pdb=" N GLU D 126 " --> pdb=" O GLN D 115 " (cutoff:3.500A) removed outlier: 6.765A pdb=" N THR D 156 " --> pdb=" O THR D 135 " (cutoff:3.500A) removed outlier: 5.433A pdb=" N VAL D 137 " --> pdb=" O GLU D 154 " (cutoff:3.500A) removed outlier: 7.802A pdb=" N GLU D 154 " --> pdb=" O VAL D 137 " (cutoff:3.500A) removed outlier: 5.200A pdb=" N THR D 70 " --> pdb=" O ALA D 40 " (cutoff:3.500A) removed outlier: 6.340A pdb=" N MET D 74 " --> pdb=" O CYS D 36 " (cutoff:3.500A) removed outlier: 6.426A pdb=" N CYS D 36 " --> pdb=" O MET D 74 " (cutoff:3.500A) removed outlier: 3.673A pdb=" N LEU G 142 " --> pdb=" O THR D 39 " (cutoff:3.500A) removed outlier: 3.721A pdb=" N LEU G 140 " --> pdb=" O LEU D 41 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'A' and resid 140 through 143 removed outlier: 3.723A pdb=" N LEU A 140 " --> pdb=" O LEU P 41 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N LEU A 142 " --> pdb=" O THR P 39 " (cutoff:3.500A) removed outlier: 6.425A pdb=" N CYS P 36 " --> pdb=" O MET P 74 " (cutoff:3.500A) removed outlier: 6.340A pdb=" N MET P 74 " --> pdb=" O CYS P 36 " (cutoff:3.500A) removed outlier: 5.199A pdb=" N THR P 70 " --> pdb=" O ALA P 40 " (cutoff:3.500A) removed outlier: 7.802A pdb=" N GLU P 154 " --> pdb=" O VAL P 137 " (cutoff:3.500A) removed outlier: 5.432A pdb=" N VAL P 137 " --> pdb=" O GLU P 154 " (cutoff:3.500A) removed outlier: 6.765A pdb=" N THR P 156 " --> pdb=" O THR P 135 " (cutoff:3.500A) removed outlier: 5.730A pdb=" N GLU P 126 " --> pdb=" O GLN P 115 " (cutoff:3.500A) removed outlier: 7.217A pdb=" N GLN P 115 " --> pdb=" O GLU P 126 " (cutoff:3.500A) removed outlier: 4.921A pdb=" N GLU P 128 " --> pdb=" O VAL P 113 " (cutoff:3.500A) removed outlier: 6.853A pdb=" N VAL P 113 " --> pdb=" O GLU P 128 " (cutoff:3.500A) removed outlier: 5.218A pdb=" N LYS P 130 " --> pdb=" O ALA P 111 " (cutoff:3.500A) removed outlier: 6.744A pdb=" N ALA P 111 " --> pdb=" O LYS P 130 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'M' and resid 56 through 66 removed outlier: 5.103A pdb=" N LYS M 57 " --> pdb=" O PHE M 53 " (cutoff:3.500A) removed outlier: 6.983A pdb=" N PHE M 53 " --> pdb=" O LYS M 57 " (cutoff:3.500A) removed outlier: 5.864A pdb=" N ASN M 59 " --> pdb=" O VAL M 51 " (cutoff:3.500A) removed outlier: 7.273A pdb=" N VAL M 51 " --> pdb=" O ASN M 59 " (cutoff:3.500A) removed outlier: 5.795A pdb=" N ALA M 61 " --> pdb=" O ILE M 49 " (cutoff:3.500A) removed outlier: 5.691A pdb=" N ILE M 49 " --> pdb=" O ALA M 61 " (cutoff:3.500A) removed outlier: 4.060A pdb=" N ASP M 63 " --> pdb=" O GLU M 47 " (cutoff:3.500A) removed outlier: 3.694A pdb=" N ILE M 45 " --> pdb=" O THR M 65 " (cutoff:3.500A) removed outlier: 5.442A pdb=" N THR P 135 " --> pdb=" O VAL M 46 " (cutoff:3.500A) removed outlier: 9.045A pdb=" N LYS M 48 " --> pdb=" O TRP P 133 " (cutoff:3.500A) removed outlier: 12.516A pdb=" N TRP P 133 " --> pdb=" O LYS M 48 " (cutoff:3.500A) removed outlier: 16.370A pdb=" N GLY P 131 " --> pdb=" O PRO M 50 " (cutoff:3.500A) removed outlier: 20.190A pdb=" N GLY M 52 " --> pdb=" O ILE P 129 " (cutoff:3.500A) removed outlier: 22.579A pdb=" N ILE P 129 " --> pdb=" O GLY M 52 " (cutoff:3.500A) removed outlier: 4.295A pdb=" N GLU P 128 " --> pdb=" O GLU P 163 " (cutoff:3.500A) removed outlier: 3.711A pdb=" N TYR P 161 " --> pdb=" O LYS P 130 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'R' and resid 21 through 24 removed outlier: 6.744A pdb=" N ALA R 111 " --> pdb=" O LYS R 130 " (cutoff:3.500A) removed outlier: 5.217A pdb=" N LYS R 130 " --> pdb=" O ALA R 111 " (cutoff:3.500A) removed outlier: 6.852A pdb=" N VAL R 113 " --> pdb=" O GLU R 128 " (cutoff:3.500A) removed outlier: 4.920A pdb=" N GLU R 128 " --> pdb=" O VAL R 113 " (cutoff:3.500A) removed outlier: 7.217A pdb=" N GLN R 115 " --> pdb=" O GLU R 126 " (cutoff:3.500A) removed outlier: 5.729A pdb=" N GLU R 126 " --> pdb=" O GLN R 115 " (cutoff:3.500A) removed outlier: 6.765A pdb=" N THR R 156 " --> pdb=" O THR R 135 " (cutoff:3.500A) removed outlier: 5.432A pdb=" N VAL R 137 " --> pdb=" O GLU R 154 " (cutoff:3.500A) removed outlier: 7.802A pdb=" N GLU R 154 " --> pdb=" O VAL R 137 " (cutoff:3.500A) removed outlier: 5.200A pdb=" N THR R 70 " --> pdb=" O ALA R 40 " (cutoff:3.500A) removed outlier: 6.341A pdb=" N MET R 74 " --> pdb=" O CYS R 36 " (cutoff:3.500A) removed outlier: 6.426A pdb=" N CYS R 36 " --> pdb=" O MET R 74 " (cutoff:3.500A) removed outlier: 3.633A pdb=" N LEU B 142 " --> pdb=" O THR R 39 " (cutoff:3.500A) removed outlier: 3.688A pdb=" N LEU B 140 " --> pdb=" O LEU R 41 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'R' and resid 161 through 163 removed outlier: 3.711A pdb=" N TYR R 161 " --> pdb=" O LYS R 130 " (cutoff:3.500A) removed outlier: 4.294A pdb=" N GLU R 128 " --> pdb=" O GLU R 163 " (cutoff:3.500A) removed outlier: 22.580A pdb=" N ILE R 129 " --> pdb=" O GLY O 52 " (cutoff:3.500A) removed outlier: 20.181A pdb=" N GLY O 52 " --> pdb=" O ILE R 129 " (cutoff:3.500A) removed outlier: 16.352A pdb=" N GLY R 131 " --> pdb=" O PRO O 50 " (cutoff:3.500A) removed outlier: 12.494A pdb=" N TRP R 133 " --> pdb=" O LYS O 48 " (cutoff:3.500A) removed outlier: 9.027A pdb=" N LYS O 48 " --> pdb=" O TRP R 133 " (cutoff:3.500A) removed outlier: 5.434A pdb=" N THR R 135 " --> pdb=" O VAL O 46 " (cutoff:3.500A) removed outlier: 3.694A pdb=" N ILE O 45 " --> pdb=" O THR O 65 " (cutoff:3.500A) removed outlier: 4.059A pdb=" N ASP O 63 " --> pdb=" O GLU O 47 " (cutoff:3.500A) removed outlier: 5.691A pdb=" N ILE O 49 " --> pdb=" O ALA O 61 " (cutoff:3.500A) removed outlier: 5.795A pdb=" N ALA O 61 " --> pdb=" O ILE O 49 " (cutoff:3.500A) removed outlier: 7.272A pdb=" N VAL O 51 " --> pdb=" O ASN O 59 " (cutoff:3.500A) removed outlier: 5.864A pdb=" N ASN O 59 " --> pdb=" O VAL O 51 " (cutoff:3.500A) removed outlier: 6.983A pdb=" N PHE O 53 " --> pdb=" O LYS O 57 " (cutoff:3.500A) removed outlier: 5.104A pdb=" N LYS O 57 " --> pdb=" O PHE O 53 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'R' and resid 56 through 66 removed outlier: 5.104A pdb=" N LYS R 57 " --> pdb=" O PHE R 53 " (cutoff:3.500A) removed outlier: 6.983A pdb=" N PHE R 53 " --> pdb=" O LYS R 57 " (cutoff:3.500A) removed outlier: 5.864A pdb=" N ASN R 59 " --> pdb=" O VAL R 51 " (cutoff:3.500A) removed outlier: 7.273A pdb=" N VAL R 51 " --> pdb=" O ASN R 59 " (cutoff:3.500A) removed outlier: 5.796A pdb=" N ALA R 61 " --> pdb=" O ILE R 49 " (cutoff:3.500A) removed outlier: 5.690A pdb=" N ILE R 49 " --> pdb=" O ALA R 61 " (cutoff:3.500A) removed outlier: 4.059A pdb=" N ASP R 63 " --> pdb=" O GLU R 47 " (cutoff:3.500A) removed outlier: 3.694A pdb=" N ILE R 45 " --> pdb=" O THR R 65 " (cutoff:3.500A) removed outlier: 5.421A pdb=" N THR B 135 " --> pdb=" O VAL R 46 " (cutoff:3.500A) removed outlier: 9.011A pdb=" N LYS R 48 " --> pdb=" O TRP B 133 " (cutoff:3.500A) removed outlier: 12.475A pdb=" N TRP B 133 " --> pdb=" O LYS R 48 " (cutoff:3.500A) removed outlier: 16.326A pdb=" N GLY B 131 " --> pdb=" O PRO R 50 " (cutoff:3.500A) removed outlier: 20.156A pdb=" N GLY R 52 " --> pdb=" O ILE B 129 " (cutoff:3.500A) removed outlier: 22.554A pdb=" N ILE B 129 " --> pdb=" O GLY R 52 " (cutoff:3.500A) removed outlier: 4.294A pdb=" N GLU B 128 " --> pdb=" O GLU B 163 " (cutoff:3.500A) removed outlier: 3.711A pdb=" N TYR B 161 " --> pdb=" O LYS B 130 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain 'B' and resid 21 through 24 removed outlier: 6.744A pdb=" N ALA B 111 " --> pdb=" O LYS B 130 " (cutoff:3.500A) removed outlier: 5.218A pdb=" N LYS B 130 " --> pdb=" O ALA B 111 " (cutoff:3.500A) removed outlier: 6.853A pdb=" N VAL B 113 " --> pdb=" O GLU B 128 " (cutoff:3.500A) removed outlier: 4.921A pdb=" N GLU B 128 " --> pdb=" O VAL B 113 " (cutoff:3.500A) removed outlier: 7.218A pdb=" N GLN B 115 " --> pdb=" O GLU B 126 " (cutoff:3.500A) removed outlier: 5.730A pdb=" N GLU B 126 " --> pdb=" O GLN B 115 " (cutoff:3.500A) removed outlier: 6.765A pdb=" N THR B 156 " --> pdb=" O THR B 135 " (cutoff:3.500A) removed outlier: 5.431A pdb=" N VAL B 137 " --> pdb=" O GLU B 154 " (cutoff:3.500A) removed outlier: 7.802A pdb=" N GLU B 154 " --> pdb=" O VAL B 137 " (cutoff:3.500A) removed outlier: 5.200A pdb=" N THR B 70 " --> pdb=" O ALA B 40 " (cutoff:3.500A) removed outlier: 6.339A pdb=" N MET B 74 " --> pdb=" O CYS B 36 " (cutoff:3.500A) removed outlier: 6.426A pdb=" N CYS B 36 " --> pdb=" O MET B 74 " (cutoff:3.500A) removed outlier: 3.639A pdb=" N LEU F 142 " --> pdb=" O THR B 39 " (cutoff:3.500A) removed outlier: 3.699A pdb=" N LEU F 140 " --> pdb=" O LEU B 41 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain 'R' and resid 140 through 143 removed outlier: 3.685A pdb=" N LEU R 140 " --> pdb=" O LEU O 41 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N LEU R 142 " --> pdb=" O THR O 39 " (cutoff:3.500A) removed outlier: 6.425A pdb=" N CYS O 36 " --> pdb=" O MET O 74 " (cutoff:3.500A) removed outlier: 6.339A pdb=" N MET O 74 " --> pdb=" O CYS O 36 " (cutoff:3.500A) removed outlier: 5.200A pdb=" N THR O 70 " --> pdb=" O ALA O 40 " (cutoff:3.500A) removed outlier: 7.802A pdb=" N GLU O 154 " --> pdb=" O VAL O 137 " (cutoff:3.500A) removed outlier: 5.432A pdb=" N VAL O 137 " --> pdb=" O GLU O 154 " (cutoff:3.500A) removed outlier: 6.765A pdb=" N THR O 156 " --> pdb=" O THR O 135 " (cutoff:3.500A) removed outlier: 5.730A pdb=" N GLU O 126 " --> pdb=" O GLN O 115 " (cutoff:3.500A) removed outlier: 7.217A pdb=" N GLN O 115 " --> pdb=" O GLU O 126 " (cutoff:3.500A) removed outlier: 4.920A pdb=" N GLU O 128 " --> pdb=" O VAL O 113 " (cutoff:3.500A) removed outlier: 6.852A pdb=" N VAL O 113 " --> pdb=" O GLU O 128 " (cutoff:3.500A) removed outlier: 5.218A pdb=" N LYS O 130 " --> pdb=" O ALA O 111 " (cutoff:3.500A) removed outlier: 6.744A pdb=" N ALA O 111 " --> pdb=" O LYS O 130 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'L' and resid 56 through 66 removed outlier: 5.104A pdb=" N LYS L 57 " --> pdb=" O PHE L 53 " (cutoff:3.500A) removed outlier: 6.984A pdb=" N PHE L 53 " --> pdb=" O LYS L 57 " (cutoff:3.500A) removed outlier: 5.864A pdb=" N ASN L 59 " --> pdb=" O VAL L 51 " (cutoff:3.500A) removed outlier: 7.273A pdb=" N VAL L 51 " --> pdb=" O ASN L 59 " (cutoff:3.500A) removed outlier: 5.797A pdb=" N ALA L 61 " --> pdb=" O ILE L 49 " (cutoff:3.500A) removed outlier: 5.690A pdb=" N ILE L 49 " --> pdb=" O ALA L 61 " (cutoff:3.500A) removed outlier: 4.060A pdb=" N ASP L 63 " --> pdb=" O GLU L 47 " (cutoff:3.500A) removed outlier: 3.694A pdb=" N ILE L 45 " --> pdb=" O THR L 65 " (cutoff:3.500A) removed outlier: 5.432A pdb=" N THR O 135 " --> pdb=" O VAL L 46 " (cutoff:3.500A) removed outlier: 9.018A pdb=" N LYS L 48 " --> pdb=" O TRP O 133 " (cutoff:3.500A) removed outlier: 12.482A pdb=" N TRP O 133 " --> pdb=" O LYS L 48 " (cutoff:3.500A) removed outlier: 16.340A pdb=" N GLY O 131 " --> pdb=" O PRO L 50 " (cutoff:3.500A) removed outlier: 20.170A pdb=" N GLY L 52 " --> pdb=" O ILE O 129 " (cutoff:3.500A) removed outlier: 22.568A pdb=" N ILE O 129 " --> pdb=" O GLY L 52 " (cutoff:3.500A) removed outlier: 4.295A pdb=" N GLU O 128 " --> pdb=" O GLU O 163 " (cutoff:3.500A) removed outlier: 3.710A pdb=" N TYR O 161 " --> pdb=" O LYS O 130 " (cutoff:3.500A) Processing sheet with id=AB4, first strand: chain 'C' and resid 21 through 24 removed outlier: 6.744A pdb=" N ALA C 111 " --> pdb=" O LYS C 130 " (cutoff:3.500A) removed outlier: 5.218A pdb=" N LYS C 130 " --> pdb=" O ALA C 111 " (cutoff:3.500A) removed outlier: 6.853A pdb=" N VAL C 113 " --> pdb=" O GLU C 128 " (cutoff:3.500A) removed outlier: 4.921A pdb=" N GLU C 128 " --> pdb=" O VAL C 113 " (cutoff:3.500A) removed outlier: 7.218A pdb=" N GLN C 115 " --> pdb=" O GLU C 126 " (cutoff:3.500A) removed outlier: 5.729A pdb=" N GLU C 126 " --> pdb=" O GLN C 115 " (cutoff:3.500A) removed outlier: 6.765A pdb=" N THR C 156 " --> pdb=" O THR C 135 " (cutoff:3.500A) removed outlier: 5.432A pdb=" N VAL C 137 " --> pdb=" O GLU C 154 " (cutoff:3.500A) removed outlier: 7.802A pdb=" N GLU C 154 " --> pdb=" O VAL C 137 " (cutoff:3.500A) removed outlier: 5.200A pdb=" N THR C 70 " --> pdb=" O ALA C 40 " (cutoff:3.500A) removed outlier: 6.340A pdb=" N MET C 74 " --> pdb=" O CYS C 36 " (cutoff:3.500A) removed outlier: 6.426A pdb=" N CYS C 36 " --> pdb=" O MET C 74 " (cutoff:3.500A) removed outlier: 3.649A pdb=" N LEU E 142 " --> pdb=" O THR C 39 " (cutoff:3.500A) removed outlier: 3.693A pdb=" N LEU E 140 " --> pdb=" O LEU C 41 " (cutoff:3.500A) Processing sheet with id=AB5, first strand: chain 'C' and resid 161 through 163 removed outlier: 3.710A pdb=" N TYR C 161 " --> pdb=" O LYS C 130 " (cutoff:3.500A) removed outlier: 4.295A pdb=" N GLU C 128 " --> pdb=" O GLU C 163 " (cutoff:3.500A) removed outlier: 22.505A pdb=" N ILE C 129 " --> pdb=" O GLY Q 52 " (cutoff:3.500A) removed outlier: 20.109A pdb=" N GLY Q 52 " --> pdb=" O ILE C 129 " (cutoff:3.500A) removed outlier: 16.293A pdb=" N GLY C 131 " --> pdb=" O PRO Q 50 " (cutoff:3.500A) removed outlier: 12.446A pdb=" N TRP C 133 " --> pdb=" O LYS Q 48 " (cutoff:3.500A) removed outlier: 8.983A pdb=" N LYS Q 48 " --> pdb=" O TRP C 133 " (cutoff:3.500A) removed outlier: 5.399A pdb=" N THR C 135 " --> pdb=" O VAL Q 46 " (cutoff:3.500A) removed outlier: 3.694A pdb=" N ILE Q 45 " --> pdb=" O THR Q 65 " (cutoff:3.500A) removed outlier: 4.060A pdb=" N ASP Q 63 " --> pdb=" O GLU Q 47 " (cutoff:3.500A) removed outlier: 5.690A pdb=" N ILE Q 49 " --> pdb=" O ALA Q 61 " (cutoff:3.500A) removed outlier: 5.795A pdb=" N ALA Q 61 " --> pdb=" O ILE Q 49 " (cutoff:3.500A) removed outlier: 7.273A pdb=" N VAL Q 51 " --> pdb=" O ASN Q 59 " (cutoff:3.500A) removed outlier: 5.864A pdb=" N ASN Q 59 " --> pdb=" O VAL Q 51 " (cutoff:3.500A) removed outlier: 6.983A pdb=" N PHE Q 53 " --> pdb=" O LYS Q 57 " (cutoff:3.500A) removed outlier: 5.104A pdb=" N LYS Q 57 " --> pdb=" O PHE Q 53 " (cutoff:3.500A) Processing sheet with id=AB6, first strand: chain 'C' and resid 56 through 66 removed outlier: 5.104A pdb=" N LYS C 57 " --> pdb=" O PHE C 53 " (cutoff:3.500A) removed outlier: 6.984A pdb=" N PHE C 53 " --> pdb=" O LYS C 57 " (cutoff:3.500A) removed outlier: 5.864A pdb=" N ASN C 59 " --> pdb=" O VAL C 51 " (cutoff:3.500A) removed outlier: 7.272A pdb=" N VAL C 51 " --> pdb=" O ASN C 59 " (cutoff:3.500A) removed outlier: 5.796A pdb=" N ALA C 61 " --> pdb=" O ILE C 49 " (cutoff:3.500A) removed outlier: 5.690A pdb=" N ILE C 49 " --> pdb=" O ALA C 61 " (cutoff:3.500A) removed outlier: 4.060A pdb=" N ASP C 63 " --> pdb=" O GLU C 47 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N ILE C 45 " --> pdb=" O THR C 65 " (cutoff:3.500A) removed outlier: 5.406A pdb=" N THR E 135 " --> pdb=" O VAL C 46 " (cutoff:3.500A) removed outlier: 8.986A pdb=" N LYS C 48 " --> pdb=" O TRP E 133 " (cutoff:3.500A) removed outlier: 12.446A pdb=" N TRP E 133 " --> pdb=" O LYS C 48 " (cutoff:3.500A) removed outlier: 16.295A pdb=" N GLY E 131 " --> pdb=" O PRO C 50 " (cutoff:3.500A) removed outlier: 20.112A pdb=" N GLY C 52 " --> pdb=" O ILE E 129 " (cutoff:3.500A) removed outlier: 22.508A pdb=" N ILE E 129 " --> pdb=" O GLY C 52 " (cutoff:3.500A) removed outlier: 4.294A pdb=" N GLU E 128 " --> pdb=" O GLU E 163 " (cutoff:3.500A) removed outlier: 3.711A pdb=" N TYR E 161 " --> pdb=" O LYS E 130 " (cutoff:3.500A) Processing sheet with id=AB7, first strand: chain 'E' and resid 21 through 24 removed outlier: 6.744A pdb=" N ALA E 111 " --> pdb=" O LYS E 130 " (cutoff:3.500A) removed outlier: 5.218A pdb=" N LYS E 130 " --> pdb=" O ALA E 111 " (cutoff:3.500A) removed outlier: 6.853A pdb=" N VAL E 113 " --> pdb=" O GLU E 128 " (cutoff:3.500A) removed outlier: 4.920A pdb=" N GLU E 128 " --> pdb=" O VAL E 113 " (cutoff:3.500A) removed outlier: 7.217A pdb=" N GLN E 115 " --> pdb=" O GLU E 126 " (cutoff:3.500A) removed outlier: 5.730A pdb=" N GLU E 126 " --> pdb=" O GLN E 115 " (cutoff:3.500A) removed outlier: 6.765A pdb=" N THR E 156 " --> pdb=" O THR E 135 " (cutoff:3.500A) removed outlier: 5.432A pdb=" N VAL E 137 " --> pdb=" O GLU E 154 " (cutoff:3.500A) removed outlier: 7.801A pdb=" N GLU E 154 " --> pdb=" O VAL E 137 " (cutoff:3.500A) removed outlier: 5.201A pdb=" N THR E 70 " --> pdb=" O ALA E 40 " (cutoff:3.500A) removed outlier: 6.340A pdb=" N MET E 74 " --> pdb=" O CYS E 36 " (cutoff:3.500A) removed outlier: 6.426A pdb=" N CYS E 36 " --> pdb=" O MET E 74 " (cutoff:3.500A) removed outlier: 3.649A pdb=" N LEU H 142 " --> pdb=" O THR E 39 " (cutoff:3.500A) removed outlier: 3.690A pdb=" N LEU H 140 " --> pdb=" O LEU E 41 " (cutoff:3.500A) Processing sheet with id=AB8, first strand: chain 'C' and resid 140 through 143 removed outlier: 3.679A pdb=" N LEU C 140 " --> pdb=" O LEU Q 41 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N LEU C 142 " --> pdb=" O THR Q 39 " (cutoff:3.500A) removed outlier: 6.426A pdb=" N CYS Q 36 " --> pdb=" O MET Q 74 " (cutoff:3.500A) removed outlier: 6.340A pdb=" N MET Q 74 " --> pdb=" O CYS Q 36 " (cutoff:3.500A) removed outlier: 5.201A pdb=" N THR Q 70 " --> pdb=" O ALA Q 40 " (cutoff:3.500A) removed outlier: 7.801A pdb=" N GLU Q 154 " --> pdb=" O VAL Q 137 " (cutoff:3.500A) removed outlier: 5.432A pdb=" N VAL Q 137 " --> pdb=" O GLU Q 154 " (cutoff:3.500A) removed outlier: 6.765A pdb=" N THR Q 156 " --> pdb=" O THR Q 135 " (cutoff:3.500A) removed outlier: 5.730A pdb=" N GLU Q 126 " --> pdb=" O GLN Q 115 " (cutoff:3.500A) removed outlier: 7.217A pdb=" N GLN Q 115 " --> pdb=" O GLU Q 126 " (cutoff:3.500A) removed outlier: 4.921A pdb=" N GLU Q 128 " --> pdb=" O VAL Q 113 " (cutoff:3.500A) removed outlier: 6.852A pdb=" N VAL Q 113 " --> pdb=" O GLU Q 128 " (cutoff:3.500A) removed outlier: 5.218A pdb=" N LYS Q 130 " --> pdb=" O ALA Q 111 " (cutoff:3.500A) removed outlier: 6.744A pdb=" N ALA Q 111 " --> pdb=" O LYS Q 130 " (cutoff:3.500A) Processing sheet with id=AB9, first strand: chain 'N' and resid 56 through 66 removed outlier: 5.104A pdb=" N LYS N 57 " --> pdb=" O PHE N 53 " (cutoff:3.500A) removed outlier: 6.983A pdb=" N PHE N 53 " --> pdb=" O LYS N 57 " (cutoff:3.500A) removed outlier: 5.864A pdb=" N ASN N 59 " --> pdb=" O VAL N 51 " (cutoff:3.500A) removed outlier: 7.273A pdb=" N VAL N 51 " --> pdb=" O ASN N 59 " (cutoff:3.500A) removed outlier: 5.796A pdb=" N ALA N 61 " --> pdb=" O ILE N 49 " (cutoff:3.500A) removed outlier: 5.690A pdb=" N ILE N 49 " --> pdb=" O ALA N 61 " (cutoff:3.500A) removed outlier: 4.060A pdb=" N ASP N 63 " --> pdb=" O GLU N 47 " (cutoff:3.500A) removed outlier: 3.694A pdb=" N ILE N 45 " --> pdb=" O THR N 65 " (cutoff:3.500A) removed outlier: 5.411A pdb=" N THR Q 135 " --> pdb=" O VAL N 46 " (cutoff:3.500A) removed outlier: 8.996A pdb=" N LYS N 48 " --> pdb=" O TRP Q 133 " (cutoff:3.500A) removed outlier: 12.459A pdb=" N TRP Q 133 " --> pdb=" O LYS N 48 " (cutoff:3.500A) removed outlier: 16.307A pdb=" N GLY Q 131 " --> pdb=" O PRO N 50 " (cutoff:3.500A) removed outlier: 20.122A pdb=" N GLY N 52 " --> pdb=" O ILE Q 129 " (cutoff:3.500A) removed outlier: 22.514A pdb=" N ILE Q 129 " --> pdb=" O GLY N 52 " (cutoff:3.500A) removed outlier: 4.294A pdb=" N GLU Q 128 " --> pdb=" O GLU Q 163 " (cutoff:3.500A) removed outlier: 3.711A pdb=" N TYR Q 161 " --> pdb=" O LYS Q 130 " (cutoff:3.500A) Processing sheet with id=AC1, first strand: chain 'B' and resid 56 through 66 removed outlier: 5.104A pdb=" N LYS B 57 " --> pdb=" O PHE B 53 " (cutoff:3.500A) removed outlier: 6.983A pdb=" N PHE B 53 " --> pdb=" O LYS B 57 " (cutoff:3.500A) removed outlier: 5.864A pdb=" N ASN B 59 " --> pdb=" O VAL B 51 " (cutoff:3.500A) removed outlier: 7.273A pdb=" N VAL B 51 " --> pdb=" O ASN B 59 " (cutoff:3.500A) removed outlier: 5.796A pdb=" N ALA B 61 " --> pdb=" O ILE B 49 " (cutoff:3.500A) removed outlier: 5.690A pdb=" N ILE B 49 " --> pdb=" O ALA B 61 " (cutoff:3.500A) removed outlier: 4.059A pdb=" N ASP B 63 " --> pdb=" O GLU B 47 " (cutoff:3.500A) removed outlier: 3.694A pdb=" N ILE B 45 " --> pdb=" O THR B 65 " (cutoff:3.500A) removed outlier: 5.434A pdb=" N THR F 135 " --> pdb=" O VAL B 46 " (cutoff:3.500A) removed outlier: 9.021A pdb=" N LYS B 48 " --> pdb=" O TRP F 133 " (cutoff:3.500A) removed outlier: 12.484A pdb=" N TRP F 133 " --> pdb=" O LYS B 48 " (cutoff:3.500A) removed outlier: 16.340A pdb=" N GLY F 131 " --> pdb=" O PRO B 50 " (cutoff:3.500A) removed outlier: 20.170A pdb=" N GLY B 52 " --> pdb=" O ILE F 129 " (cutoff:3.500A) removed outlier: 22.569A pdb=" N ILE F 129 " --> pdb=" O GLY B 52 " (cutoff:3.500A) removed outlier: 4.294A pdb=" N GLU F 128 " --> pdb=" O GLU F 163 " (cutoff:3.500A) removed outlier: 3.711A pdb=" N TYR F 161 " --> pdb=" O LYS F 130 " (cutoff:3.500A) Processing sheet with id=AC2, first strand: chain 'F' and resid 21 through 24 removed outlier: 6.744A pdb=" N ALA F 111 " --> pdb=" O LYS F 130 " (cutoff:3.500A) removed outlier: 5.218A pdb=" N LYS F 130 " --> pdb=" O ALA F 111 " (cutoff:3.500A) removed outlier: 6.852A pdb=" N VAL F 113 " --> pdb=" O GLU F 128 " (cutoff:3.500A) removed outlier: 4.920A pdb=" N GLU F 128 " --> pdb=" O VAL F 113 " (cutoff:3.500A) removed outlier: 7.218A pdb=" N GLN F 115 " --> pdb=" O GLU F 126 " (cutoff:3.500A) removed outlier: 5.730A pdb=" N GLU F 126 " --> pdb=" O GLN F 115 " (cutoff:3.500A) removed outlier: 6.765A pdb=" N THR F 156 " --> pdb=" O THR F 135 " (cutoff:3.500A) removed outlier: 5.432A pdb=" N VAL F 137 " --> pdb=" O GLU F 154 " (cutoff:3.500A) removed outlier: 7.802A pdb=" N GLU F 154 " --> pdb=" O VAL F 137 " (cutoff:3.500A) removed outlier: 5.200A pdb=" N THR F 70 " --> pdb=" O ALA F 40 " (cutoff:3.500A) removed outlier: 6.339A pdb=" N MET F 74 " --> pdb=" O CYS F 36 " (cutoff:3.500A) removed outlier: 6.425A pdb=" N CYS F 36 " --> pdb=" O MET F 74 " (cutoff:3.500A) removed outlier: 3.646A pdb=" N LEU I 142 " --> pdb=" O THR F 39 " (cutoff:3.500A) removed outlier: 3.698A pdb=" N LEU I 140 " --> pdb=" O LEU F 41 " (cutoff:3.500A) Processing sheet with id=AC3, first strand: chain 'D' and resid 56 through 66 removed outlier: 5.103A pdb=" N LYS D 57 " --> pdb=" O PHE D 53 " (cutoff:3.500A) removed outlier: 6.984A pdb=" N PHE D 53 " --> pdb=" O LYS D 57 " (cutoff:3.500A) removed outlier: 5.863A pdb=" N ASN D 59 " --> pdb=" O VAL D 51 " (cutoff:3.500A) removed outlier: 7.272A pdb=" N VAL D 51 " --> pdb=" O ASN D 59 " (cutoff:3.500A) removed outlier: 5.796A pdb=" N ALA D 61 " --> pdb=" O ILE D 49 " (cutoff:3.500A) removed outlier: 5.691A pdb=" N ILE D 49 " --> pdb=" O ALA D 61 " (cutoff:3.500A) removed outlier: 4.059A pdb=" N ASP D 63 " --> pdb=" O GLU D 47 " (cutoff:3.500A) removed outlier: 3.694A pdb=" N ILE D 45 " --> pdb=" O THR D 65 " (cutoff:3.500A) removed outlier: 5.427A pdb=" N THR G 135 " --> pdb=" O VAL D 46 " (cutoff:3.500A) removed outlier: 9.010A pdb=" N LYS D 48 " --> pdb=" O TRP G 133 " (cutoff:3.500A) removed outlier: 12.472A pdb=" N TRP G 133 " --> pdb=" O LYS D 48 " (cutoff:3.500A) removed outlier: 16.316A pdb=" N GLY G 131 " --> pdb=" O PRO D 50 " (cutoff:3.500A) removed outlier: 20.142A pdb=" N GLY D 52 " --> pdb=" O ILE G 129 " (cutoff:3.500A) removed outlier: 22.536A pdb=" N ILE G 129 " --> pdb=" O GLY D 52 " (cutoff:3.500A) removed outlier: 4.294A pdb=" N GLU G 128 " --> pdb=" O GLU G 163 " (cutoff:3.500A) removed outlier: 3.710A pdb=" N TYR G 161 " --> pdb=" O LYS G 130 " (cutoff:3.500A) Processing sheet with id=AC4, first strand: chain 'G' and resid 21 through 24 removed outlier: 6.744A pdb=" N ALA G 111 " --> pdb=" O LYS G 130 " (cutoff:3.500A) removed outlier: 5.218A pdb=" N LYS G 130 " --> pdb=" O ALA G 111 " (cutoff:3.500A) removed outlier: 6.853A pdb=" N VAL G 113 " --> pdb=" O GLU G 128 " (cutoff:3.500A) removed outlier: 4.921A pdb=" N GLU G 128 " --> pdb=" O VAL G 113 " (cutoff:3.500A) removed outlier: 7.217A pdb=" N GLN G 115 " --> pdb=" O GLU G 126 " (cutoff:3.500A) removed outlier: 5.729A pdb=" N GLU G 126 " --> pdb=" O GLN G 115 " (cutoff:3.500A) removed outlier: 6.765A pdb=" N THR G 156 " --> pdb=" O THR G 135 " (cutoff:3.500A) removed outlier: 5.433A pdb=" N VAL G 137 " --> pdb=" O GLU G 154 " (cutoff:3.500A) removed outlier: 7.802A pdb=" N GLU G 154 " --> pdb=" O VAL G 137 " (cutoff:3.500A) removed outlier: 5.200A pdb=" N THR G 70 " --> pdb=" O ALA G 40 " (cutoff:3.500A) removed outlier: 6.340A pdb=" N MET G 74 " --> pdb=" O CYS G 36 " (cutoff:3.500A) removed outlier: 6.426A pdb=" N CYS G 36 " --> pdb=" O MET G 74 " (cutoff:3.500A) removed outlier: 3.665A pdb=" N LEU J 142 " --> pdb=" O THR G 39 " (cutoff:3.500A) removed outlier: 3.713A pdb=" N LEU J 140 " --> pdb=" O LEU G 41 " (cutoff:3.500A) Processing sheet with id=AC5, first strand: chain 'E' and resid 56 through 66 removed outlier: 5.104A pdb=" N LYS E 57 " --> pdb=" O PHE E 53 " (cutoff:3.500A) removed outlier: 6.983A pdb=" N PHE E 53 " --> pdb=" O LYS E 57 " (cutoff:3.500A) removed outlier: 5.864A pdb=" N ASN E 59 " --> pdb=" O VAL E 51 " (cutoff:3.500A) removed outlier: 7.273A pdb=" N VAL E 51 " --> pdb=" O ASN E 59 " (cutoff:3.500A) removed outlier: 5.796A pdb=" N ALA E 61 " --> pdb=" O ILE E 49 " (cutoff:3.500A) removed outlier: 5.691A pdb=" N ILE E 49 " --> pdb=" O ALA E 61 " (cutoff:3.500A) removed outlier: 4.060A pdb=" N ASP E 63 " --> pdb=" O GLU E 47 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N ILE E 45 " --> pdb=" O THR E 65 " (cutoff:3.500A) removed outlier: 5.409A pdb=" N THR H 135 " --> pdb=" O VAL E 46 " (cutoff:3.500A) removed outlier: 8.990A pdb=" N LYS E 48 " --> pdb=" O TRP H 133 " (cutoff:3.500A) removed outlier: 12.451A pdb=" N TRP H 133 " --> pdb=" O LYS E 48 " (cutoff:3.500A) removed outlier: 16.299A pdb=" N GLY H 131 " --> pdb=" O PRO E 50 " (cutoff:3.500A) removed outlier: 20.117A pdb=" N GLY E 52 " --> pdb=" O ILE H 129 " (cutoff:3.500A) removed outlier: 22.513A pdb=" N ILE H 129 " --> pdb=" O GLY E 52 " (cutoff:3.500A) removed outlier: 4.294A pdb=" N GLU H 128 " --> pdb=" O GLU H 163 " (cutoff:3.500A) removed outlier: 3.711A pdb=" N TYR H 161 " --> pdb=" O LYS H 130 " (cutoff:3.500A) Processing sheet with id=AC6, first strand: chain 'H' and resid 21 through 24 removed outlier: 6.744A pdb=" N ALA H 111 " --> pdb=" O LYS H 130 " (cutoff:3.500A) removed outlier: 5.218A pdb=" N LYS H 130 " --> pdb=" O ALA H 111 " (cutoff:3.500A) removed outlier: 6.853A pdb=" N VAL H 113 " --> pdb=" O GLU H 128 " (cutoff:3.500A) removed outlier: 4.921A pdb=" N GLU H 128 " --> pdb=" O VAL H 113 " (cutoff:3.500A) removed outlier: 7.217A pdb=" N GLN H 115 " --> pdb=" O GLU H 126 " (cutoff:3.500A) removed outlier: 5.729A pdb=" N GLU H 126 " --> pdb=" O GLN H 115 " (cutoff:3.500A) removed outlier: 6.766A pdb=" N THR H 156 " --> pdb=" O THR H 135 " (cutoff:3.500A) removed outlier: 5.432A pdb=" N VAL H 137 " --> pdb=" O GLU H 154 " (cutoff:3.500A) removed outlier: 7.801A pdb=" N GLU H 154 " --> pdb=" O VAL H 137 " (cutoff:3.500A) removed outlier: 5.200A pdb=" N THR H 70 " --> pdb=" O ALA H 40 " (cutoff:3.500A) removed outlier: 6.340A pdb=" N MET H 74 " --> pdb=" O CYS H 36 " (cutoff:3.500A) removed outlier: 6.426A pdb=" N CYS H 36 " --> pdb=" O MET H 74 " (cutoff:3.500A) removed outlier: 3.661A pdb=" N LEU K 142 " --> pdb=" O THR H 39 " (cutoff:3.500A) removed outlier: 3.703A pdb=" N LEU K 140 " --> pdb=" O LEU H 41 " (cutoff:3.500A) Processing sheet with id=AC7, first strand: chain 'F' and resid 56 through 66 removed outlier: 5.103A pdb=" N LYS F 57 " --> pdb=" O PHE F 53 " (cutoff:3.500A) removed outlier: 6.983A pdb=" N PHE F 53 " --> pdb=" O LYS F 57 " (cutoff:3.500A) removed outlier: 5.864A pdb=" N ASN F 59 " --> pdb=" O VAL F 51 " (cutoff:3.500A) removed outlier: 7.273A pdb=" N VAL F 51 " --> pdb=" O ASN F 59 " (cutoff:3.500A) removed outlier: 5.796A pdb=" N ALA F 61 " --> pdb=" O ILE F 49 " (cutoff:3.500A) removed outlier: 5.690A pdb=" N ILE F 49 " --> pdb=" O ALA F 61 " (cutoff:3.500A) removed outlier: 4.060A pdb=" N ASP F 63 " --> pdb=" O GLU F 47 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N ILE F 45 " --> pdb=" O THR F 65 " (cutoff:3.500A) removed outlier: 5.441A pdb=" N THR I 135 " --> pdb=" O VAL F 46 " (cutoff:3.500A) removed outlier: 9.029A pdb=" N LYS F 48 " --> pdb=" O TRP I 133 " (cutoff:3.500A) removed outlier: 12.494A pdb=" N TRP I 133 " --> pdb=" O LYS F 48 " (cutoff:3.500A) removed outlier: 16.347A pdb=" N GLY I 131 " --> pdb=" O PRO F 50 " (cutoff:3.500A) removed outlier: 20.174A pdb=" N GLY F 52 " --> pdb=" O ILE I 129 " (cutoff:3.500A) removed outlier: 22.572A pdb=" N ILE I 129 " --> pdb=" O GLY F 52 " (cutoff:3.500A) removed outlier: 4.295A pdb=" N GLU I 128 " --> pdb=" O GLU I 163 " (cutoff:3.500A) removed outlier: 3.710A pdb=" N TYR I 161 " --> pdb=" O LYS I 130 " (cutoff:3.500A) Processing sheet with id=AC8, first strand: chain 'I' and resid 21 through 24 removed outlier: 6.743A pdb=" N ALA I 111 " --> pdb=" O LYS I 130 " (cutoff:3.500A) removed outlier: 5.218A pdb=" N LYS I 130 " --> pdb=" O ALA I 111 " (cutoff:3.500A) removed outlier: 6.852A pdb=" N VAL I 113 " --> pdb=" O GLU I 128 " (cutoff:3.500A) removed outlier: 4.920A pdb=" N GLU I 128 " --> pdb=" O VAL I 113 " (cutoff:3.500A) removed outlier: 7.217A pdb=" N GLN I 115 " --> pdb=" O GLU I 126 " (cutoff:3.500A) removed outlier: 5.730A pdb=" N GLU I 126 " --> pdb=" O GLN I 115 " (cutoff:3.500A) removed outlier: 6.766A pdb=" N THR I 156 " --> pdb=" O THR I 135 " (cutoff:3.500A) removed outlier: 5.431A pdb=" N VAL I 137 " --> pdb=" O GLU I 154 " (cutoff:3.500A) removed outlier: 7.802A pdb=" N GLU I 154 " --> pdb=" O VAL I 137 " (cutoff:3.500A) removed outlier: 5.201A pdb=" N THR I 70 " --> pdb=" O ALA I 40 " (cutoff:3.500A) removed outlier: 6.340A pdb=" N MET I 74 " --> pdb=" O CYS I 36 " (cutoff:3.500A) removed outlier: 6.425A pdb=" N CYS I 36 " --> pdb=" O MET I 74 " (cutoff:3.500A) removed outlier: 3.644A pdb=" N LEU L 142 " --> pdb=" O THR I 39 " (cutoff:3.500A) removed outlier: 3.698A pdb=" N LEU L 140 " --> pdb=" O LEU I 41 " (cutoff:3.500A) Processing sheet with id=AC9, first strand: chain 'G' and resid 56 through 66 removed outlier: 5.103A pdb=" N LYS G 57 " --> pdb=" O PHE G 53 " (cutoff:3.500A) removed outlier: 6.983A pdb=" N PHE G 53 " --> pdb=" O LYS G 57 " (cutoff:3.500A) removed outlier: 5.864A pdb=" N ASN G 59 " --> pdb=" O VAL G 51 " (cutoff:3.500A) removed outlier: 7.274A pdb=" N VAL G 51 " --> pdb=" O ASN G 59 " (cutoff:3.500A) removed outlier: 5.795A pdb=" N ALA G 61 " --> pdb=" O ILE G 49 " (cutoff:3.500A) removed outlier: 5.691A pdb=" N ILE G 49 " --> pdb=" O ALA G 61 " (cutoff:3.500A) removed outlier: 4.059A pdb=" N ASP G 63 " --> pdb=" O GLU G 47 " (cutoff:3.500A) removed outlier: 3.694A pdb=" N ILE G 45 " --> pdb=" O THR G 65 " (cutoff:3.500A) removed outlier: 5.422A pdb=" N THR J 135 " --> pdb=" O VAL G 46 " (cutoff:3.500A) removed outlier: 9.005A pdb=" N LYS G 48 " --> pdb=" O TRP J 133 " (cutoff:3.500A) removed outlier: 12.465A pdb=" N TRP J 133 " --> pdb=" O LYS G 48 " (cutoff:3.500A) removed outlier: 16.308A pdb=" N GLY J 131 " --> pdb=" O PRO G 50 " (cutoff:3.500A) removed outlier: 20.128A pdb=" N GLY G 52 " --> pdb=" O ILE J 129 " (cutoff:3.500A) removed outlier: 22.524A pdb=" N ILE J 129 " --> pdb=" O GLY G 52 " (cutoff:3.500A) removed outlier: 4.294A pdb=" N GLU J 128 " --> pdb=" O GLU J 163 " (cutoff:3.500A) removed outlier: 3.710A pdb=" N TYR J 161 " --> pdb=" O LYS J 130 " (cutoff:3.500A) Processing sheet with id=AD1, first strand: chain 'J' and resid 21 through 24 removed outlier: 6.744A pdb=" N ALA J 111 " --> pdb=" O LYS J 130 " (cutoff:3.500A) removed outlier: 5.217A pdb=" N LYS J 130 " --> pdb=" O ALA J 111 " (cutoff:3.500A) removed outlier: 6.853A pdb=" N VAL J 113 " --> pdb=" O GLU J 128 " (cutoff:3.500A) removed outlier: 4.922A pdb=" N GLU J 128 " --> pdb=" O VAL J 113 " (cutoff:3.500A) removed outlier: 7.217A pdb=" N GLN J 115 " --> pdb=" O GLU J 126 " (cutoff:3.500A) removed outlier: 5.730A pdb=" N GLU J 126 " --> pdb=" O GLN J 115 " (cutoff:3.500A) removed outlier: 6.765A pdb=" N THR J 156 " --> pdb=" O THR J 135 " (cutoff:3.500A) removed outlier: 5.432A pdb=" N VAL J 137 " --> pdb=" O GLU J 154 " (cutoff:3.500A) removed outlier: 7.802A pdb=" N GLU J 154 " --> pdb=" O VAL J 137 " (cutoff:3.500A) removed outlier: 5.201A pdb=" N THR J 70 " --> pdb=" O ALA J 40 " (cutoff:3.500A) removed outlier: 6.340A pdb=" N MET J 74 " --> pdb=" O CYS J 36 " (cutoff:3.500A) removed outlier: 6.425A pdb=" N CYS J 36 " --> pdb=" O MET J 74 " (cutoff:3.500A) removed outlier: 3.615A pdb=" N LEU M 142 " --> pdb=" O THR J 39 " (cutoff:3.500A) removed outlier: 3.704A pdb=" N LEU M 140 " --> pdb=" O LEU J 41 " (cutoff:3.500A) Processing sheet with id=AD2, first strand: chain 'H' and resid 56 through 66 removed outlier: 5.103A pdb=" N LYS H 57 " --> pdb=" O PHE H 53 " (cutoff:3.500A) removed outlier: 6.983A pdb=" N PHE H 53 " --> pdb=" O LYS H 57 " (cutoff:3.500A) removed outlier: 5.865A pdb=" N ASN H 59 " --> pdb=" O VAL H 51 " (cutoff:3.500A) removed outlier: 7.274A pdb=" N VAL H 51 " --> pdb=" O ASN H 59 " (cutoff:3.500A) removed outlier: 5.796A pdb=" N ALA H 61 " --> pdb=" O ILE H 49 " (cutoff:3.500A) removed outlier: 5.690A pdb=" N ILE H 49 " --> pdb=" O ALA H 61 " (cutoff:3.500A) removed outlier: 4.060A pdb=" N ASP H 63 " --> pdb=" O GLU H 47 " (cutoff:3.500A) removed outlier: 3.694A pdb=" N ILE H 45 " --> pdb=" O THR H 65 " (cutoff:3.500A) removed outlier: 5.411A pdb=" N THR K 135 " --> pdb=" O VAL H 46 " (cutoff:3.500A) removed outlier: 8.989A pdb=" N LYS H 48 " --> pdb=" O TRP K 133 " (cutoff:3.500A) removed outlier: 12.448A pdb=" N TRP K 133 " --> pdb=" O LYS H 48 " (cutoff:3.500A) removed outlier: 16.291A pdb=" N GLY K 131 " --> pdb=" O PRO H 50 " (cutoff:3.500A) removed outlier: 20.110A pdb=" N GLY H 52 " --> pdb=" O ILE K 129 " (cutoff:3.500A) removed outlier: 22.506A pdb=" N ILE K 129 " --> pdb=" O GLY H 52 " (cutoff:3.500A) removed outlier: 4.294A pdb=" N GLU K 128 " --> pdb=" O GLU K 163 " (cutoff:3.500A) removed outlier: 3.711A pdb=" N TYR K 161 " --> pdb=" O LYS K 130 " (cutoff:3.500A) Processing sheet with id=AD3, first strand: chain 'K' and resid 21 through 24 removed outlier: 6.743A pdb=" N ALA K 111 " --> pdb=" O LYS K 130 " (cutoff:3.500A) removed outlier: 5.218A pdb=" N LYS K 130 " --> pdb=" O ALA K 111 " (cutoff:3.500A) removed outlier: 6.852A pdb=" N VAL K 113 " --> pdb=" O GLU K 128 " (cutoff:3.500A) removed outlier: 4.920A pdb=" N GLU K 128 " --> pdb=" O VAL K 113 " (cutoff:3.500A) removed outlier: 7.217A pdb=" N GLN K 115 " --> pdb=" O GLU K 126 " (cutoff:3.500A) removed outlier: 5.729A pdb=" N GLU K 126 " --> pdb=" O GLN K 115 " (cutoff:3.500A) removed outlier: 6.765A pdb=" N THR K 156 " --> pdb=" O THR K 135 " (cutoff:3.500A) removed outlier: 5.432A pdb=" N VAL K 137 " --> pdb=" O GLU K 154 " (cutoff:3.500A) removed outlier: 7.802A pdb=" N GLU K 154 " --> pdb=" O VAL K 137 " (cutoff:3.500A) removed outlier: 5.200A pdb=" N THR K 70 " --> pdb=" O ALA K 40 " (cutoff:3.500A) removed outlier: 6.341A pdb=" N MET K 74 " --> pdb=" O CYS K 36 " (cutoff:3.500A) removed outlier: 6.425A pdb=" N CYS K 36 " --> pdb=" O MET K 74 " (cutoff:3.500A) removed outlier: 3.669A pdb=" N LEU N 142 " --> pdb=" O THR K 39 " (cutoff:3.500A) removed outlier: 3.707A pdb=" N LEU N 140 " --> pdb=" O LEU K 41 " (cutoff:3.500A) Processing sheet with id=AD4, first strand: chain 'I' and resid 56 through 66 removed outlier: 5.104A pdb=" N LYS I 57 " --> pdb=" O PHE I 53 " (cutoff:3.500A) removed outlier: 6.983A pdb=" N PHE I 53 " --> pdb=" O LYS I 57 " (cutoff:3.500A) removed outlier: 5.864A pdb=" N ASN I 59 " --> pdb=" O VAL I 51 " (cutoff:3.500A) removed outlier: 7.273A pdb=" N VAL I 51 " --> pdb=" O ASN I 59 " (cutoff:3.500A) removed outlier: 5.797A pdb=" N ALA I 61 " --> pdb=" O ILE I 49 " (cutoff:3.500A) removed outlier: 5.690A pdb=" N ILE I 49 " --> pdb=" O ALA I 61 " (cutoff:3.500A) removed outlier: 4.059A pdb=" N ASP I 63 " --> pdb=" O GLU I 47 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N ILE I 45 " --> pdb=" O THR I 65 " (cutoff:3.500A) removed outlier: 5.426A pdb=" N THR L 135 " --> pdb=" O VAL I 46 " (cutoff:3.500A) removed outlier: 9.014A pdb=" N LYS I 48 " --> pdb=" O TRP L 133 " (cutoff:3.500A) removed outlier: 12.479A pdb=" N TRP L 133 " --> pdb=" O LYS I 48 " (cutoff:3.500A) removed outlier: 16.326A pdb=" N GLY L 131 " --> pdb=" O PRO I 50 " (cutoff:3.500A) removed outlier: 20.150A pdb=" N GLY I 52 " --> pdb=" O ILE L 129 " (cutoff:3.500A) removed outlier: 22.544A pdb=" N ILE L 129 " --> pdb=" O GLY I 52 " (cutoff:3.500A) removed outlier: 4.295A pdb=" N GLU L 128 " --> pdb=" O GLU L 163 " (cutoff:3.500A) removed outlier: 3.710A pdb=" N TYR L 161 " --> pdb=" O LYS L 130 " (cutoff:3.500A) Processing sheet with id=AD5, first strand: chain 'L' and resid 21 through 24 removed outlier: 6.744A pdb=" N ALA L 111 " --> pdb=" O LYS L 130 " (cutoff:3.500A) removed outlier: 5.218A pdb=" N LYS L 130 " --> pdb=" O ALA L 111 " (cutoff:3.500A) removed outlier: 6.853A pdb=" N VAL L 113 " --> pdb=" O GLU L 128 " (cutoff:3.500A) removed outlier: 4.921A pdb=" N GLU L 128 " --> pdb=" O VAL L 113 " (cutoff:3.500A) removed outlier: 7.218A pdb=" N GLN L 115 " --> pdb=" O GLU L 126 " (cutoff:3.500A) removed outlier: 5.730A pdb=" N GLU L 126 " --> pdb=" O GLN L 115 " (cutoff:3.500A) removed outlier: 6.765A pdb=" N THR L 156 " --> pdb=" O THR L 135 " (cutoff:3.500A) removed outlier: 5.432A pdb=" N VAL L 137 " --> pdb=" O GLU L 154 " (cutoff:3.500A) removed outlier: 7.802A pdb=" N GLU L 154 " --> pdb=" O VAL L 137 " (cutoff:3.500A) removed outlier: 5.201A pdb=" N THR L 70 " --> pdb=" O ALA L 40 " (cutoff:3.500A) removed outlier: 6.340A pdb=" N MET L 74 " --> pdb=" O CYS L 36 " (cutoff:3.500A) removed outlier: 6.426A pdb=" N CYS L 36 " --> pdb=" O MET L 74 " (cutoff:3.500A) removed outlier: 3.632A pdb=" N LEU O 142 " --> pdb=" O THR L 39 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N LEU O 140 " --> pdb=" O LEU L 41 " (cutoff:3.500A) Processing sheet with id=AD6, first strand: chain 'J' and resid 56 through 66 removed outlier: 5.104A pdb=" N LYS J 57 " --> pdb=" O PHE J 53 " (cutoff:3.500A) removed outlier: 6.983A pdb=" N PHE J 53 " --> pdb=" O LYS J 57 " (cutoff:3.500A) removed outlier: 5.864A pdb=" N ASN J 59 " --> pdb=" O VAL J 51 " (cutoff:3.500A) removed outlier: 7.272A pdb=" N VAL J 51 " --> pdb=" O ASN J 59 " (cutoff:3.500A) removed outlier: 5.797A pdb=" N ALA J 61 " --> pdb=" O ILE J 49 " (cutoff:3.500A) removed outlier: 5.690A pdb=" N ILE J 49 " --> pdb=" O ALA J 61 " (cutoff:3.500A) removed outlier: 4.059A pdb=" N ASP J 63 " --> pdb=" O GLU J 47 " (cutoff:3.500A) removed outlier: 3.694A pdb=" N ILE J 45 " --> pdb=" O THR J 65 " (cutoff:3.500A) removed outlier: 5.358A pdb=" N THR M 135 " --> pdb=" O VAL J 46 " (cutoff:3.500A) removed outlier: 8.940A pdb=" N LYS J 48 " --> pdb=" O TRP M 133 " (cutoff:3.500A) removed outlier: 12.403A pdb=" N TRP M 133 " --> pdb=" O LYS J 48 " (cutoff:3.500A) removed outlier: 16.242A pdb=" N GLY M 131 " --> pdb=" O PRO J 50 " (cutoff:3.500A) removed outlier: 20.086A pdb=" N GLY J 52 " --> pdb=" O ILE M 129 " (cutoff:3.500A) removed outlier: 22.485A pdb=" N ILE M 129 " --> pdb=" O GLY J 52 " (cutoff:3.500A) removed outlier: 4.294A pdb=" N GLU M 128 " --> pdb=" O GLU M 163 " (cutoff:3.500A) removed outlier: 3.711A pdb=" N TYR M 161 " --> pdb=" O LYS M 130 " (cutoff:3.500A) Processing sheet with id=AD7, first strand: chain 'M' and resid 21 through 24 removed outlier: 6.744A pdb=" N ALA M 111 " --> pdb=" O LYS M 130 " (cutoff:3.500A) removed outlier: 5.217A pdb=" N LYS M 130 " --> pdb=" O ALA M 111 " (cutoff:3.500A) removed outlier: 6.852A pdb=" N VAL M 113 " --> pdb=" O GLU M 128 " (cutoff:3.500A) removed outlier: 4.920A pdb=" N GLU M 128 " --> pdb=" O VAL M 113 " (cutoff:3.500A) removed outlier: 7.217A pdb=" N GLN M 115 " --> pdb=" O GLU M 126 " (cutoff:3.500A) removed outlier: 5.729A pdb=" N GLU M 126 " --> pdb=" O GLN M 115 " (cutoff:3.500A) removed outlier: 6.766A pdb=" N THR M 156 " --> pdb=" O THR M 135 " (cutoff:3.500A) removed outlier: 5.432A pdb=" N VAL M 137 " --> pdb=" O GLU M 154 " (cutoff:3.500A) removed outlier: 7.802A pdb=" N GLU M 154 " --> pdb=" O VAL M 137 " (cutoff:3.500A) removed outlier: 5.201A pdb=" N THR M 70 " --> pdb=" O ALA M 40 " (cutoff:3.500A) removed outlier: 6.340A pdb=" N MET M 74 " --> pdb=" O CYS M 36 " (cutoff:3.500A) removed outlier: 6.426A pdb=" N CYS M 36 " --> pdb=" O MET M 74 " (cutoff:3.500A) removed outlier: 3.649A pdb=" N LEU P 142 " --> pdb=" O THR M 39 " (cutoff:3.500A) removed outlier: 3.679A pdb=" N LEU P 140 " --> pdb=" O LEU M 41 " (cutoff:3.500A) Processing sheet with id=AD8, first strand: chain 'K' and resid 56 through 66 removed outlier: 5.104A pdb=" N LYS K 57 " --> pdb=" O PHE K 53 " (cutoff:3.500A) removed outlier: 6.984A pdb=" N PHE K 53 " --> pdb=" O LYS K 57 " (cutoff:3.500A) removed outlier: 5.864A pdb=" N ASN K 59 " --> pdb=" O VAL K 51 " (cutoff:3.500A) removed outlier: 7.273A pdb=" N VAL K 51 " --> pdb=" O ASN K 59 " (cutoff:3.500A) removed outlier: 5.796A pdb=" N ALA K 61 " --> pdb=" O ILE K 49 " (cutoff:3.500A) removed outlier: 5.691A pdb=" N ILE K 49 " --> pdb=" O ALA K 61 " (cutoff:3.500A) removed outlier: 4.059A pdb=" N ASP K 63 " --> pdb=" O GLU K 47 " (cutoff:3.500A) removed outlier: 3.694A pdb=" N ILE K 45 " --> pdb=" O THR K 65 " (cutoff:3.500A) removed outlier: 5.419A pdb=" N THR N 135 " --> pdb=" O VAL K 46 " (cutoff:3.500A) removed outlier: 8.999A pdb=" N LYS K 48 " --> pdb=" O TRP N 133 " (cutoff:3.500A) removed outlier: 12.458A pdb=" N TRP N 133 " --> pdb=" O LYS K 48 " (cutoff:3.500A) removed outlier: 16.302A pdb=" N GLY N 131 " --> pdb=" O PRO K 50 " (cutoff:3.500A) removed outlier: 20.120A pdb=" N GLY K 52 " --> pdb=" O ILE N 129 " (cutoff:3.500A) removed outlier: 22.517A pdb=" N ILE N 129 " --> pdb=" O GLY K 52 " (cutoff:3.500A) removed outlier: 4.294A pdb=" N GLU N 128 " --> pdb=" O GLU N 163 " (cutoff:3.500A) removed outlier: 3.710A pdb=" N TYR N 161 " --> pdb=" O LYS N 130 " (cutoff:3.500A) Processing sheet with id=AD9, first strand: chain 'N' and resid 21 through 24 removed outlier: 6.743A pdb=" N ALA N 111 " --> pdb=" O LYS N 130 " (cutoff:3.500A) removed outlier: 5.218A pdb=" N LYS N 130 " --> pdb=" O ALA N 111 " (cutoff:3.500A) removed outlier: 6.853A pdb=" N VAL N 113 " --> pdb=" O GLU N 128 " (cutoff:3.500A) removed outlier: 4.921A pdb=" N GLU N 128 " --> pdb=" O VAL N 113 " (cutoff:3.500A) removed outlier: 7.217A pdb=" N GLN N 115 " --> pdb=" O GLU N 126 " (cutoff:3.500A) removed outlier: 5.730A pdb=" N GLU N 126 " --> pdb=" O GLN N 115 " (cutoff:3.500A) removed outlier: 6.766A pdb=" N THR N 156 " --> pdb=" O THR N 135 " (cutoff:3.500A) removed outlier: 5.432A pdb=" N VAL N 137 " --> pdb=" O GLU N 154 " (cutoff:3.500A) removed outlier: 7.802A pdb=" N GLU N 154 " --> pdb=" O VAL N 137 " (cutoff:3.500A) removed outlier: 5.200A pdb=" N THR N 70 " --> pdb=" O ALA N 40 " (cutoff:3.500A) removed outlier: 6.340A pdb=" N MET N 74 " --> pdb=" O CYS N 36 " (cutoff:3.500A) removed outlier: 6.425A pdb=" N CYS N 36 " --> pdb=" O MET N 74 " (cutoff:3.500A) removed outlier: 3.654A pdb=" N LEU Q 142 " --> pdb=" O THR N 39 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N LEU Q 140 " --> pdb=" O LEU N 41 " (cutoff:3.500A) 648 hydrogen bonds defined for protein. 1782 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: 8.19 Time building geometry restraints manager: 8.77 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.22 - 1.34: 7628 1.34 - 1.45: 3591 1.45 - 1.57: 12649 1.57 - 1.68: 0 1.68 - 1.80: 126 Bond restraints: 23994 Sorted by residual: bond pdb=" CA ASN G 55 " pdb=" CB ASN G 55 " ideal model delta sigma weight residual 1.535 1.553 -0.018 1.37e-02 5.33e+03 1.77e+00 bond pdb=" CA ASN Q 55 " pdb=" CB ASN Q 55 " ideal model delta sigma weight residual 1.535 1.553 -0.018 1.37e-02 5.33e+03 1.76e+00 bond pdb=" CA ASN P 55 " pdb=" CB ASN P 55 " ideal model delta sigma weight residual 1.535 1.553 -0.018 1.37e-02 5.33e+03 1.73e+00 bond pdb=" CA ASN B 55 " pdb=" CB ASN B 55 " ideal model delta sigma weight residual 1.535 1.553 -0.018 1.37e-02 5.33e+03 1.70e+00 bond pdb=" CA ASN K 55 " pdb=" CB ASN K 55 " ideal model delta sigma weight residual 1.535 1.553 -0.018 1.37e-02 5.33e+03 1.69e+00 ... (remaining 23989 not shown) Histogram of bond angle deviations from ideal: 98.62 - 105.70: 354 105.70 - 112.79: 12486 112.79 - 119.87: 7805 119.87 - 126.96: 11576 126.96 - 134.04: 341 Bond angle restraints: 32562 Sorted by residual: angle pdb=" CA ASN H 55 " pdb=" CB ASN H 55 " pdb=" CG ASN H 55 " ideal model delta sigma weight residual 112.60 115.58 -2.98 1.00e+00 1.00e+00 8.88e+00 angle pdb=" CA ASN I 55 " pdb=" CB ASN I 55 " pdb=" CG ASN I 55 " ideal model delta sigma weight residual 112.60 115.57 -2.97 1.00e+00 1.00e+00 8.79e+00 angle pdb=" CA ASN F 55 " pdb=" CB ASN F 55 " pdb=" CG ASN F 55 " ideal model delta sigma weight residual 112.60 115.56 -2.96 1.00e+00 1.00e+00 8.75e+00 angle pdb=" CA ASN R 55 " pdb=" CB ASN R 55 " pdb=" CG ASN R 55 " ideal model delta sigma weight residual 112.60 115.56 -2.96 1.00e+00 1.00e+00 8.74e+00 angle pdb=" CA ASN J 55 " pdb=" CB ASN J 55 " pdb=" CG ASN J 55 " ideal model delta sigma weight residual 112.60 115.54 -2.94 1.00e+00 1.00e+00 8.66e+00 ... (remaining 32557 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 14.76: 13110 14.76 - 29.52: 678 29.52 - 44.28: 216 44.28 - 59.04: 36 59.04 - 73.80: 72 Dihedral angle restraints: 14112 sinusoidal: 5652 harmonic: 8460 Sorted by residual: dihedral pdb=" CA ARG G 118 " pdb=" C ARG G 118 " pdb=" N ASP G 119 " pdb=" CA ASP G 119 " ideal model delta harmonic sigma weight residual 180.00 158.06 21.94 0 5.00e+00 4.00e-02 1.93e+01 dihedral pdb=" CA ARG M 118 " pdb=" C ARG M 118 " pdb=" N ASP M 119 " pdb=" CA ASP M 119 " ideal model delta harmonic sigma weight residual 180.00 158.06 21.94 0 5.00e+00 4.00e-02 1.92e+01 dihedral pdb=" CA ARG H 118 " pdb=" C ARG H 118 " pdb=" N ASP H 119 " pdb=" CA ASP H 119 " ideal model delta harmonic sigma weight residual 180.00 158.07 21.93 0 5.00e+00 4.00e-02 1.92e+01 ... (remaining 14109 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.041: 2244 0.041 - 0.082: 691 0.082 - 0.123: 431 0.123 - 0.164: 108 0.164 - 0.205: 36 Chirality restraints: 3510 Sorted by residual: chirality pdb=" CB ILE E 99 " pdb=" CA ILE E 99 " pdb=" CG1 ILE E 99 " pdb=" CG2 ILE E 99 " both_signs ideal model delta sigma weight residual False 2.64 2.44 0.21 2.00e-01 2.50e+01 1.06e+00 chirality pdb=" CB ILE O 99 " pdb=" CA ILE O 99 " pdb=" CG1 ILE O 99 " pdb=" CG2 ILE O 99 " both_signs ideal model delta sigma weight residual False 2.64 2.44 0.20 2.00e-01 2.50e+01 1.03e+00 chirality pdb=" CB ILE R 99 " pdb=" CA ILE R 99 " pdb=" CG1 ILE R 99 " pdb=" CG2 ILE R 99 " both_signs ideal model delta sigma weight residual False 2.64 2.44 0.20 2.00e-01 2.50e+01 1.03e+00 ... (remaining 3507 not shown) Planarity restraints: 4284 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CA MET J 54 " 0.015 2.00e-02 2.50e+03 3.08e-02 9.50e+00 pdb=" C MET J 54 " -0.053 2.00e-02 2.50e+03 pdb=" O MET J 54 " 0.020 2.00e-02 2.50e+03 pdb=" N ASN J 55 " 0.018 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA MET I 54 " 0.015 2.00e-02 2.50e+03 3.08e-02 9.49e+00 pdb=" C MET I 54 " -0.053 2.00e-02 2.50e+03 pdb=" O MET I 54 " 0.020 2.00e-02 2.50e+03 pdb=" N ASN I 55 " 0.018 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA MET B 54 " -0.015 2.00e-02 2.50e+03 3.08e-02 9.46e+00 pdb=" C MET B 54 " 0.053 2.00e-02 2.50e+03 pdb=" O MET B 54 " -0.020 2.00e-02 2.50e+03 pdb=" N ASN B 55 " -0.018 2.00e-02 2.50e+03 ... (remaining 4281 not shown) Histogram of nonbonded interaction distances: 2.17 - 2.72: 1702 2.72 - 3.26: 21811 3.26 - 3.81: 38063 3.81 - 4.35: 46128 4.35 - 4.90: 80194 Nonbonded interactions: 187898 Sorted by model distance: nonbonded pdb=" OE1 GLN J 115 " pdb=" NE2 HIS M 79 " model vdw 2.171 2.520 nonbonded pdb=" NE2 HIS R 79 " pdb=" OE1 GLN O 115 " model vdw 2.271 2.520 nonbonded pdb=" OE1 GLN A 115 " pdb=" NE2 HIS D 79 " model vdw 2.278 2.520 nonbonded pdb=" OE1 GLN R 115 " pdb=" NE2 HIS B 79 " model vdw 2.282 2.520 nonbonded pdb=" OE1 GLN I 115 " pdb=" NE2 HIS L 79 " model vdw 2.283 2.520 ... (remaining 187893 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Found NCS groups: ncs_group { reference = chain 'A' selection = chain 'B' selection = chain 'C' selection = chain 'D' selection = chain 'E' selection = chain 'F' selection = chain 'G' selection = chain 'H' selection = chain 'I' selection = chain 'J' selection = chain 'K' selection = chain 'L' selection = chain 'M' selection = chain 'N' selection = chain 'O' selection = chain 'P' selection = chain 'Q' selection = chain 'R' } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as individual isotropic Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 0.080 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: 0.020 Extract box with map and model: 1.740 Check model and map are aligned: 0.320 Set scattering table: 0.180 Process input model: 59.260 Find NCS groups from input model: 1.740 Set up NCS constraints: 0.210 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: 0.000 Load rotamer database and sin/cos tables:2.900 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 66.450 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7017 moved from start: 0.0000 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.040 23994 Z= 0.453 Angle : 0.913 9.378 32562 Z= 0.524 Chirality : 0.057 0.205 3510 Planarity : 0.006 0.041 4284 Dihedral : 12.301 73.804 8640 Min Nonbonded Distance : 2.171 Molprobity Statistics. All-atom Clashscore : 6.53 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.14 % Favored : 95.86 % Rotamer: Outliers : 0.00 % Allowed : 6.57 % Favored : 93.43 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.49 (0.13), residues: 2898 helix: -4.29 (0.12), residues: 288 sheet: 0.13 (0.22), residues: 666 loop : -2.01 (0.11), residues: 1944 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.049 0.006 TRP O 88 HIS 0.001 0.001 HIS R 79 PHE 0.021 0.004 PHE L 153 TYR 0.012 0.003 TYR K 161 ARG 0.006 0.001 ARG E 17 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5796 Ramachandran restraints generated. 2898 Oldfield, 0 Emsley, 2898 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5796 Ramachandran restraints generated. 2898 Oldfield, 0 Emsley, 2898 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1309 residues out of total 2466 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 1309 time to evaluate : 2.981 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 5 ASP cc_start: 0.7820 (t0) cc_final: 0.7371 (t0) REVERT: A 8 ARG cc_start: 0.8360 (tmm-80) cc_final: 0.8148 (mtp-110) REVERT: A 24 GLU cc_start: 0.7193 (pt0) cc_final: 0.6233 (pt0) REVERT: A 77 GLU cc_start: 0.7920 (mt-10) cc_final: 0.7019 (mp0) REVERT: A 83 GLN cc_start: 0.8768 (tp-100) cc_final: 0.8371 (tp40) REVERT: A 103 LYS cc_start: 0.8219 (mttp) cc_final: 0.7908 (mtmm) REVERT: A 112 ILE cc_start: 0.8285 (mt) cc_final: 0.7862 (mm) REVERT: A 119 ASP cc_start: 0.8415 (t0) cc_final: 0.7952 (t70) REVERT: A 121 LYS cc_start: 0.8459 (pttp) cc_final: 0.8241 (ptpp) REVERT: A 128 GLU cc_start: 0.8302 (mt-10) cc_final: 0.8038 (tt0) REVERT: A 130 LYS cc_start: 0.8204 (mmtp) cc_final: 0.7916 (mmmm) REVERT: A 143 ASP cc_start: 0.6512 (p0) cc_final: 0.5855 (p0) REVERT: A 160 ASP cc_start: 0.8435 (m-30) cc_final: 0.8159 (m-30) REVERT: R 2 PHE cc_start: 0.7887 (m-80) cc_final: 0.7629 (m-80) REVERT: R 23 VAL cc_start: 0.7517 (p) cc_final: 0.7038 (p) REVERT: R 24 GLU cc_start: 0.7513 (pt0) cc_final: 0.7168 (pt0) REVERT: R 30 GLN cc_start: 0.8476 (mm110) cc_final: 0.8202 (pp30) REVERT: R 37 LYS cc_start: 0.8611 (tttt) cc_final: 0.8097 (tttt) REVERT: R 74 MET cc_start: 0.8630 (mtm) cc_final: 0.8368 (mtm) REVERT: R 75 ASN cc_start: 0.9135 (t160) cc_final: 0.8901 (t0) REVERT: R 76 ASP cc_start: 0.8631 (p0) cc_final: 0.8322 (p0) REVERT: R 103 LYS cc_start: 0.8753 (mttp) cc_final: 0.8507 (mmtt) REVERT: R 116 TYR cc_start: 0.8361 (m-10) cc_final: 0.7868 (m-10) REVERT: R 119 ASP cc_start: 0.7874 (t0) cc_final: 0.7463 (t70) REVERT: R 129 ILE cc_start: 0.8399 (mp) cc_final: 0.7037 (mt) REVERT: R 130 LYS cc_start: 0.8307 (mmtp) cc_final: 0.7810 (mmmt) REVERT: R 143 ASP cc_start: 0.7255 (p0) cc_final: 0.6804 (p0) REVERT: R 148 ASN cc_start: 0.8746 (m-40) cc_final: 0.8380 (m-40) REVERT: C 1 MET cc_start: 0.5848 (tpp) cc_final: 0.4272 (tmm) REVERT: C 58 ILE cc_start: 0.5741 (pt) cc_final: 0.5248 (pt) REVERT: C 77 GLU cc_start: 0.7268 (mt-10) cc_final: 0.6041 (tp30) REVERT: C 113 VAL cc_start: 0.7745 (p) cc_final: 0.7364 (p) REVERT: C 118 ARG cc_start: 0.6788 (tpt170) cc_final: 0.5775 (tmm160) REVERT: C 119 ASP cc_start: 0.7392 (t0) cc_final: 0.6949 (t70) REVERT: C 150 ILE cc_start: 0.8368 (tt) cc_final: 0.8145 (tp) REVERT: B 10 PHE cc_start: 0.6732 (m-10) cc_final: 0.5912 (m-10) REVERT: B 15 PHE cc_start: 0.7868 (m-10) cc_final: 0.7128 (m-80) REVERT: B 23 VAL cc_start: 0.4995 (p) cc_final: 0.4751 (p) REVERT: B 30 GLN cc_start: 0.8213 (mm110) cc_final: 0.7582 (mm-40) REVERT: B 45 ILE cc_start: 0.8572 (mm) cc_final: 0.8357 (mm) REVERT: B 77 GLU cc_start: 0.7249 (mt-10) cc_final: 0.6756 (mt-10) REVERT: B 112 ILE cc_start: 0.8242 (mt) cc_final: 0.7914 (pt) REVERT: B 129 ILE cc_start: 0.7609 (mp) cc_final: 0.7262 (mt) REVERT: B 146 SER cc_start: 0.8307 (m) cc_final: 0.7992 (p) REVERT: D 1 MET cc_start: 0.6723 (tpp) cc_final: 0.6506 (tpt) REVERT: D 5 ASP cc_start: 0.7454 (t0) cc_final: 0.7063 (m-30) REVERT: D 91 ILE cc_start: 0.8986 (mt) cc_final: 0.8563 (mm) REVERT: D 97 ASN cc_start: 0.7971 (t0) cc_final: 0.7732 (t0) REVERT: D 103 LYS cc_start: 0.8188 (mttp) cc_final: 0.7876 (mtmm) REVERT: D 112 ILE cc_start: 0.8464 (mt) cc_final: 0.8042 (pt) REVERT: D 127 ILE cc_start: 0.8035 (mt) cc_final: 0.7629 (mp) REVERT: D 129 ILE cc_start: 0.7877 (mp) cc_final: 0.6839 (mt) REVERT: D 147 ASN cc_start: 0.8700 (m-40) cc_final: 0.8256 (m-40) REVERT: E 1 MET cc_start: 0.6673 (tpp) cc_final: 0.6421 (tpt) REVERT: E 24 GLU cc_start: 0.6077 (pt0) cc_final: 0.5752 (tp30) REVERT: E 58 ILE cc_start: 0.6165 (pt) cc_final: 0.5952 (pt) REVERT: E 76 ASP cc_start: 0.7618 (p0) cc_final: 0.7234 (p0) REVERT: E 109 LYS cc_start: 0.7710 (mmtm) cc_final: 0.7352 (mmtt) REVERT: E 119 ASP cc_start: 0.8010 (t0) cc_final: 0.7626 (t70) REVERT: E 159 LEU cc_start: 0.8090 (pp) cc_final: 0.7698 (pp) REVERT: F 10 PHE cc_start: 0.5705 (m-10) cc_final: 0.4993 (m-10) REVERT: F 14 ASP cc_start: 0.7698 (t0) cc_final: 0.6107 (p0) REVERT: F 67 ASP cc_start: 0.7342 (t70) cc_final: 0.6385 (p0) REVERT: F 76 ASP cc_start: 0.7388 (p0) cc_final: 0.7080 (p0) REVERT: F 98 GLU cc_start: 0.8166 (pm20) cc_final: 0.7872 (tp30) REVERT: F 106 GLU cc_start: 0.7205 (tt0) cc_final: 0.6872 (mp0) REVERT: F 112 ILE cc_start: 0.7848 (mt) cc_final: 0.7474 (mp) REVERT: F 130 LYS cc_start: 0.8317 (mmtp) cc_final: 0.8034 (mmmt) REVERT: F 146 SER cc_start: 0.8480 (m) cc_final: 0.7630 (m) REVERT: G 14 ASP cc_start: 0.7326 (t0) cc_final: 0.6359 (p0) REVERT: G 20 LEU cc_start: 0.6808 (mp) cc_final: 0.6585 (mt) REVERT: G 53 PHE cc_start: 0.7599 (t80) cc_final: 0.7384 (t80) REVERT: G 76 ASP cc_start: 0.7117 (p0) cc_final: 0.6804 (p0) REVERT: G 98 GLU cc_start: 0.7486 (pm20) cc_final: 0.6682 (pp20) REVERT: G 127 ILE cc_start: 0.6744 (mt) cc_final: 0.6118 (mp) REVERT: G 130 LYS cc_start: 0.8096 (mmtp) cc_final: 0.7224 (mmmm) REVERT: H 39 THR cc_start: 0.6739 (t) cc_final: 0.6496 (t) REVERT: H 73 VAL cc_start: 0.4171 (m) cc_final: 0.3907 (p) REVERT: H 91 ILE cc_start: 0.8484 (mt) cc_final: 0.8226 (tt) REVERT: H 118 ARG cc_start: 0.4865 (tpt170) cc_final: 0.3666 (ttm170) REVERT: H 127 ILE cc_start: 0.5865 (mt) cc_final: 0.5615 (mp) REVERT: I 1 MET cc_start: 0.8114 (tpp) cc_final: 0.7280 (tpt) REVERT: I 14 ASP cc_start: 0.7286 (t0) cc_final: 0.6887 (p0) REVERT: I 97 ASN cc_start: 0.7391 (t0) cc_final: 0.6696 (t0) REVERT: I 106 GLU cc_start: 0.7571 (tt0) cc_final: 0.7113 (mm-30) REVERT: I 112 ILE cc_start: 0.7687 (mt) cc_final: 0.7484 (mt) REVERT: J 1 MET cc_start: 0.7720 (tpp) cc_final: 0.7472 (tpp) REVERT: J 14 ASP cc_start: 0.6100 (t0) cc_final: 0.5503 (p0) REVERT: J 66 PHE cc_start: 0.7500 (m-80) cc_final: 0.7099 (m-80) REVERT: J 73 VAL cc_start: 0.7254 (m) cc_final: 0.6973 (p) REVERT: J 84 LYS cc_start: 0.8166 (mtpt) cc_final: 0.7659 (ptmt) REVERT: J 140 LEU cc_start: 0.8790 (tt) cc_final: 0.8565 (tt) REVERT: J 142 LEU cc_start: 0.5190 (pp) cc_final: 0.4789 (pp) REVERT: J 152 THR cc_start: 0.5088 (t) cc_final: 0.4756 (t) REVERT: K 1 MET cc_start: 0.7651 (tpp) cc_final: 0.7307 (tpt) REVERT: K 82 ARG cc_start: 0.6571 (ttt-90) cc_final: 0.5271 (ttt-90) REVERT: K 118 ARG cc_start: 0.5498 (tpt170) cc_final: 0.4272 (ttp-170) REVERT: L 1 MET cc_start: 0.8605 (tpp) cc_final: 0.7142 (tpt) REVERT: L 12 SER cc_start: 0.8433 (m) cc_final: 0.7758 (p) REVERT: L 14 ASP cc_start: 0.7664 (t0) cc_final: 0.6997 (t70) REVERT: L 22 GLN cc_start: 0.7257 (tt0) cc_final: 0.6872 (tt0) REVERT: L 24 GLU cc_start: 0.7314 (pt0) cc_final: 0.7055 (pt0) REVERT: L 35 GLN cc_start: 0.8273 (mt0) cc_final: 0.7957 (mt0) REVERT: L 57 LYS cc_start: 0.8863 (mmtp) cc_final: 0.8583 (mmmt) REVERT: L 87 ASP cc_start: 0.7610 (t0) cc_final: 0.7355 (t0) REVERT: L 106 GLU cc_start: 0.7955 (tt0) cc_final: 0.7622 (mm-30) REVERT: L 114 ARG cc_start: 0.7999 (ptt-90) cc_final: 0.7626 (mtm-85) REVERT: L 119 ASP cc_start: 0.7482 (t0) cc_final: 0.6799 (t70) REVERT: L 126 GLU cc_start: 0.7956 (mt-10) cc_final: 0.7733 (pp20) REVERT: L 161 TYR cc_start: 0.7888 (p90) cc_final: 0.7521 (p90) REVERT: L 163 GLU cc_start: 0.8213 (mm-30) cc_final: 0.7618 (mm-30) REVERT: M 1 MET cc_start: 0.8417 (tpp) cc_final: 0.7420 (tpp) REVERT: M 5 ASP cc_start: 0.6581 (t0) cc_final: 0.6297 (t0) REVERT: M 39 THR cc_start: 0.8364 (t) cc_final: 0.8160 (t) REVERT: M 83 GLN cc_start: 0.8247 (tp-100) cc_final: 0.7954 (tp-100) REVERT: M 84 LYS cc_start: 0.8163 (mtpt) cc_final: 0.7924 (ptmt) REVERT: M 109 LYS cc_start: 0.8206 (mmtm) cc_final: 0.7899 (mmtp) REVERT: M 140 LEU cc_start: 0.8088 (tt) cc_final: 0.7788 (tp) REVERT: N 73 VAL cc_start: 0.6765 (m) cc_final: 0.6480 (p) REVERT: N 142 LEU cc_start: 0.5164 (pp) cc_final: 0.4931 (pp) REVERT: N 150 ILE cc_start: 0.7524 (tt) cc_final: 0.7268 (tp) REVERT: N 161 TYR cc_start: 0.5422 (p90) cc_final: 0.3716 (p90) REVERT: O 1 MET cc_start: 0.8703 (tpp) cc_final: 0.7118 (tpp) REVERT: O 3 VAL cc_start: 0.8508 (m) cc_final: 0.8210 (m) REVERT: O 5 ASP cc_start: 0.8276 (t0) cc_final: 0.7975 (t0) REVERT: O 20 LEU cc_start: 0.8312 (mp) cc_final: 0.7947 (mt) REVERT: O 22 GLN cc_start: 0.8290 (tt0) cc_final: 0.7645 (tt0) REVERT: O 30 GLN cc_start: 0.8542 (mm110) cc_final: 0.7828 (tp40) REVERT: O 34 PHE cc_start: 0.8927 (m-10) cc_final: 0.8672 (m-10) REVERT: O 37 LYS cc_start: 0.7918 (tttt) cc_final: 0.7676 (tttp) REVERT: O 54 MET cc_start: 0.7324 (tpp) cc_final: 0.7044 (mmt) REVERT: O 74 MET cc_start: 0.8809 (mtm) cc_final: 0.8601 (mtt) REVERT: O 75 ASN cc_start: 0.8780 (t160) cc_final: 0.8571 (t0) REVERT: O 83 GLN cc_start: 0.8255 (tp-100) cc_final: 0.7961 (tm-30) REVERT: O 103 LYS cc_start: 0.8879 (mttp) cc_final: 0.8427 (tptt) REVERT: O 112 ILE cc_start: 0.8581 (mt) cc_final: 0.8261 (tt) REVERT: O 114 ARG cc_start: 0.7944 (ptt-90) cc_final: 0.7273 (ptt-90) REVERT: O 119 ASP cc_start: 0.7549 (t0) cc_final: 0.7037 (t70) REVERT: O 160 ASP cc_start: 0.8317 (m-30) cc_final: 0.7879 (m-30) REVERT: O 163 GLU cc_start: 0.8168 (mm-30) cc_final: 0.7761 (mm-30) REVERT: P 5 ASP cc_start: 0.7964 (t0) cc_final: 0.7592 (t0) REVERT: P 20 LEU cc_start: 0.7681 (mp) cc_final: 0.7289 (mp) REVERT: P 22 GLN cc_start: 0.8164 (tt0) cc_final: 0.7695 (tt0) REVERT: P 76 ASP cc_start: 0.7587 (p0) cc_final: 0.6389 (p0) REVERT: P 87 ASP cc_start: 0.8311 (t0) cc_final: 0.8007 (t0) REVERT: P 112 ILE cc_start: 0.8076 (mt) cc_final: 0.7744 (mm) REVERT: P 116 TYR cc_start: 0.7494 (m-10) cc_final: 0.6887 (m-80) REVERT: P 119 ASP cc_start: 0.7805 (t0) cc_final: 0.7355 (t70) REVERT: P 143 ASP cc_start: 0.6933 (p0) cc_final: 0.6509 (p0) REVERT: Q 19 ASN cc_start: 0.5741 (p0) cc_final: 0.5421 (t0) REVERT: Q 48 LYS cc_start: 0.7807 (ttpm) cc_final: 0.7553 (ttpt) REVERT: Q 58 ILE cc_start: 0.6867 (pt) cc_final: 0.6546 (pt) REVERT: Q 118 ARG cc_start: 0.6190 (tpt170) cc_final: 0.5770 (tmm160) REVERT: Q 124 THR cc_start: 0.7977 (t) cc_final: 0.6951 (m) outliers start: 0 outliers final: 0 residues processed: 1309 average time/residue: 0.3716 time to fit residues: 736.0847 Evaluate side-chains 913 residues out of total 2466 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 913 time to evaluate : 2.767 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 288 random chunks: chunk 243 optimal weight: 10.0000 chunk 218 optimal weight: 20.0000 chunk 121 optimal weight: 4.9990 chunk 74 optimal weight: 8.9990 chunk 147 optimal weight: 7.9990 chunk 116 optimal weight: 20.0000 chunk 225 optimal weight: 7.9990 chunk 87 optimal weight: 5.9990 chunk 137 optimal weight: 9.9990 chunk 168 optimal weight: 5.9990 chunk 261 optimal weight: 5.9990 overall best weight: 6.1990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 55 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 75 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 147 ASN ** A 151 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 75 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 89 GLN ** R 147 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 75 ASN ** B 75 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 55 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 75 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 147 ASN E 19 ASN ** E 75 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 55 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 59 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 75 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 147 ASN H 35 GLN ** H 75 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 35 GLN ** I 55 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 75 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 75 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 79 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** L 89 GLN L 147 ASN ** M 75 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 89 GLN N 35 GLN ** N 75 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 89 GLN ** N 151 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 55 ASN O 75 ASN O 147 ASN P 75 ASN P 89 GLN Q 75 ASN Q 89 GLN Total number of N/Q/H flips: 20 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7810 moved from start: 0.7331 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.049 23994 Z= 0.327 Angle : 0.705 9.152 32562 Z= 0.377 Chirality : 0.052 0.191 3510 Planarity : 0.005 0.050 4284 Dihedral : 7.238 79.433 3132 Min Nonbonded Distance : 2.083 Molprobity Statistics. All-atom Clashscore : 18.34 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.17 % Favored : 96.83 % Rotamer: Outliers : 7.46 % Allowed : 17.76 % Favored : 74.78 % 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: -2.21 (0.14), residues: 2898 helix: -3.53 (0.18), residues: 306 sheet: -0.33 (0.19), residues: 756 loop : -1.65 (0.12), residues: 1836 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.032 0.003 TRP G 88 HIS 0.006 0.001 HIS J 79 PHE 0.019 0.002 PHE L 34 TYR 0.031 0.002 TYR G 107 ARG 0.009 0.001 ARG J 118 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5796 Ramachandran restraints generated. 2898 Oldfield, 0 Emsley, 2898 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5796 Ramachandran restraints generated. 2898 Oldfield, 0 Emsley, 2898 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1388 residues out of total 2466 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 184 poor density : 1204 time to evaluate : 2.661 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: A 1 MET cc_start: 0.8422 (tpt) cc_final: 0.6539 (tpt) REVERT: A 14 ASP cc_start: 0.7410 (t70) cc_final: 0.7157 (t70) REVERT: A 24 GLU cc_start: 0.7694 (pt0) cc_final: 0.7040 (pt0) REVERT: A 57 LYS cc_start: 0.8475 (mmtp) cc_final: 0.8158 (mmtt) REVERT: A 70 THR cc_start: 0.8124 (p) cc_final: 0.7862 (t) REVERT: A 77 GLU cc_start: 0.7803 (mt-10) cc_final: 0.7384 (mp0) REVERT: A 83 GLN cc_start: 0.8790 (tp-100) cc_final: 0.8575 (tp40) REVERT: A 103 LYS cc_start: 0.8520 (mttp) cc_final: 0.8205 (mtmm) REVERT: A 106 GLU cc_start: 0.8065 (mm-30) cc_final: 0.7576 (mm-30) REVERT: A 112 ILE cc_start: 0.8190 (mt) cc_final: 0.7568 (mm) REVERT: A 119 ASP cc_start: 0.8364 (t0) cc_final: 0.7758 (t70) REVERT: A 126 GLU cc_start: 0.8056 (OUTLIER) cc_final: 0.7614 (tm-30) REVERT: A 127 ILE cc_start: 0.8136 (mp) cc_final: 0.7714 (mt) REVERT: A 128 GLU cc_start: 0.8590 (mt-10) cc_final: 0.8193 (tt0) REVERT: A 130 LYS cc_start: 0.8425 (mmtp) cc_final: 0.8056 (mmmm) REVERT: A 135 THR cc_start: 0.8683 (OUTLIER) cc_final: 0.8336 (p) REVERT: A 145 ASP cc_start: 0.8150 (t0) cc_final: 0.7633 (p0) REVERT: A 161 TYR cc_start: 0.8366 (p90) cc_final: 0.8066 (p90) REVERT: R 5 ASP cc_start: 0.7138 (m-30) cc_final: 0.6909 (m-30) REVERT: R 23 VAL cc_start: 0.8468 (OUTLIER) cc_final: 0.8211 (p) REVERT: R 31 ASN cc_start: 0.8558 (p0) cc_final: 0.7953 (t0) REVERT: R 35 GLN cc_start: 0.8225 (mt0) cc_final: 0.7563 (mt0) REVERT: R 74 MET cc_start: 0.8652 (mtm) cc_final: 0.8174 (mtm) REVERT: R 76 ASP cc_start: 0.8505 (p0) cc_final: 0.8241 (p0) REVERT: R 77 GLU cc_start: 0.8073 (mp0) cc_final: 0.7659 (mp0) REVERT: R 91 ILE cc_start: 0.9270 (mm) cc_final: 0.8927 (tp) REVERT: R 103 LYS cc_start: 0.8661 (mttp) cc_final: 0.8349 (tptp) REVERT: R 114 ARG cc_start: 0.8161 (ptt-90) cc_final: 0.7923 (mtm180) REVERT: R 119 ASP cc_start: 0.8267 (t0) cc_final: 0.7627 (t70) REVERT: R 129 ILE cc_start: 0.8078 (mp) cc_final: 0.7814 (mt) REVERT: R 130 LYS cc_start: 0.8595 (mmtp) cc_final: 0.8372 (mmmt) REVERT: R 139 GLU cc_start: 0.8299 (tp30) cc_final: 0.7701 (tp30) REVERT: R 154 GLU cc_start: 0.8375 (pt0) cc_final: 0.8030 (tt0) REVERT: C 84 LYS cc_start: 0.8957 (mtpt) cc_final: 0.8250 (mtpt) REVERT: C 109 LYS cc_start: 0.9004 (mmtt) cc_final: 0.8568 (mmpt) REVERT: C 112 ILE cc_start: 0.8182 (mt) cc_final: 0.7947 (mt) REVERT: C 119 ASP cc_start: 0.7847 (t0) cc_final: 0.7635 (t70) REVERT: C 126 GLU cc_start: 0.7769 (tm-30) cc_final: 0.7504 (tm-30) REVERT: C 151 GLN cc_start: 0.7423 (tp40) cc_final: 0.7164 (tp40) REVERT: B 5 ASP cc_start: 0.7530 (m-30) cc_final: 0.7197 (m-30) REVERT: B 31 ASN cc_start: 0.8252 (p0) cc_final: 0.7726 (t0) REVERT: B 37 LYS cc_start: 0.8276 (tttt) cc_final: 0.7685 (tttp) REVERT: B 49 ILE cc_start: 0.8768 (mm) cc_final: 0.8322 (mm) REVERT: B 76 ASP cc_start: 0.8175 (p0) cc_final: 0.7961 (p0) REVERT: B 83 GLN cc_start: 0.8922 (tp40) cc_final: 0.8054 (tp-100) REVERT: B 129 ILE cc_start: 0.8469 (mp) cc_final: 0.7948 (mt) REVERT: B 139 GLU cc_start: 0.8458 (tp30) cc_final: 0.6925 (pt0) REVERT: D 1 MET cc_start: 0.7519 (tpp) cc_final: 0.6457 (tpt) REVERT: D 2 PHE cc_start: 0.7893 (m-80) cc_final: 0.7512 (m-80) REVERT: D 24 GLU cc_start: 0.7642 (tt0) cc_final: 0.7417 (tm-30) REVERT: D 31 ASN cc_start: 0.8820 (p0) cc_final: 0.7619 (t0) REVERT: D 36 CYS cc_start: 0.7930 (t) cc_final: 0.7626 (t) REVERT: D 76 ASP cc_start: 0.8737 (p0) cc_final: 0.8470 (p0) REVERT: D 83 GLN cc_start: 0.9279 (tp-100) cc_final: 0.8921 (tp-100) REVERT: D 98 GLU cc_start: 0.8048 (tp30) cc_final: 0.7812 (tp30) REVERT: D 112 ILE cc_start: 0.8585 (mt) cc_final: 0.8067 (mm) REVERT: D 127 ILE cc_start: 0.8345 (mt) cc_final: 0.7837 (mp) REVERT: D 128 GLU cc_start: 0.7738 (tp30) cc_final: 0.7507 (tp30) REVERT: D 129 ILE cc_start: 0.7536 (mp) cc_final: 0.6856 (mt) REVERT: D 130 LYS cc_start: 0.8122 (mmmm) cc_final: 0.7117 (mmmt) REVERT: D 139 GLU cc_start: 0.8396 (tp30) cc_final: 0.8063 (tp30) REVERT: D 147 ASN cc_start: 0.8533 (m110) cc_final: 0.8134 (m-40) REVERT: E 37 LYS cc_start: 0.8109 (tttt) cc_final: 0.7874 (tttp) REVERT: E 77 GLU cc_start: 0.8326 (mp0) cc_final: 0.7505 (mp0) REVERT: E 87 ASP cc_start: 0.8751 (t0) cc_final: 0.8472 (t0) REVERT: E 90 SER cc_start: 0.8317 (t) cc_final: 0.7753 (p) REVERT: E 108 LYS cc_start: 0.7870 (mtpt) cc_final: 0.7545 (mtpp) REVERT: E 109 LYS cc_start: 0.8331 (mmtm) cc_final: 0.7944 (mmtt) REVERT: E 119 ASP cc_start: 0.8563 (t0) cc_final: 0.8207 (t0) REVERT: E 127 ILE cc_start: 0.7218 (mp) cc_final: 0.6895 (mp) REVERT: E 135 THR cc_start: 0.8264 (OUTLIER) cc_final: 0.7629 (p) REVERT: E 154 GLU cc_start: 0.8420 (pp20) cc_final: 0.8092 (tt0) REVERT: F 14 ASP cc_start: 0.7945 (t0) cc_final: 0.7341 (t70) REVERT: F 15 PHE cc_start: 0.7405 (m-10) cc_final: 0.7105 (m-80) REVERT: F 23 VAL cc_start: 0.7717 (OUTLIER) cc_final: 0.7472 (p) REVERT: F 54 MET cc_start: 0.8004 (mmm) cc_final: 0.7784 (tpp) REVERT: F 66 PHE cc_start: 0.8419 (m-80) cc_final: 0.8019 (m-80) REVERT: F 69 TRP cc_start: 0.8970 (t60) cc_final: 0.8587 (t60) REVERT: F 70 THR cc_start: 0.8429 (p) cc_final: 0.8193 (t) REVERT: F 76 ASP cc_start: 0.8222 (p0) cc_final: 0.7855 (p0) REVERT: F 83 GLN cc_start: 0.8366 (tp40) cc_final: 0.8007 (tp40) REVERT: F 106 GLU cc_start: 0.8496 (tt0) cc_final: 0.8173 (mm-30) REVERT: F 112 ILE cc_start: 0.8452 (mt) cc_final: 0.8016 (tt) REVERT: F 116 TYR cc_start: 0.8461 (m-80) cc_final: 0.8112 (m-80) REVERT: F 119 ASP cc_start: 0.7696 (t0) cc_final: 0.6984 (t70) REVERT: F 135 THR cc_start: 0.8239 (OUTLIER) cc_final: 0.7974 (p) REVERT: F 142 LEU cc_start: 0.8196 (pt) cc_final: 0.7905 (pt) REVERT: F 154 GLU cc_start: 0.8363 (pt0) cc_final: 0.7820 (tt0) REVERT: F 161 TYR cc_start: 0.8440 (p90) cc_final: 0.8095 (p90) REVERT: G 14 ASP cc_start: 0.7670 (t0) cc_final: 0.6929 (p0) REVERT: G 27 TYR cc_start: 0.7699 (t80) cc_final: 0.7290 (t80) REVERT: G 37 LYS cc_start: 0.7542 (tttt) cc_final: 0.7259 (tttt) REVERT: G 47 GLU cc_start: 0.7467 (mt-10) cc_final: 0.7039 (tt0) REVERT: G 49 ILE cc_start: 0.9011 (mt) cc_final: 0.8743 (mt) REVERT: G 54 MET cc_start: 0.6869 (mmm) cc_final: 0.6615 (mmm) REVERT: G 69 TRP cc_start: 0.8980 (t60) cc_final: 0.8532 (t60) REVERT: G 70 THR cc_start: 0.7869 (p) cc_final: 0.7528 (t) REVERT: G 71 VAL cc_start: 0.8609 (OUTLIER) cc_final: 0.8320 (m) REVERT: G 98 GLU cc_start: 0.8112 (pm20) cc_final: 0.7140 (pp20) REVERT: G 103 LYS cc_start: 0.8728 (mttp) cc_final: 0.8223 (mmtp) REVERT: G 112 ILE cc_start: 0.8170 (mt) cc_final: 0.7926 (mt) REVERT: G 127 ILE cc_start: 0.7439 (mt) cc_final: 0.7163 (mp) REVERT: G 128 GLU cc_start: 0.7333 (pp20) cc_final: 0.7082 (tm-30) REVERT: G 139 GLU cc_start: 0.8147 (tp30) cc_final: 0.7848 (mm-30) REVERT: G 148 ASN cc_start: 0.8502 (m-40) cc_final: 0.8294 (m-40) REVERT: G 161 TYR cc_start: 0.8539 (p90) cc_final: 0.8169 (p90) REVERT: H 1 MET cc_start: 0.7367 (tpt) cc_final: 0.6906 (tpt) REVERT: H 2 PHE cc_start: 0.7534 (m-80) cc_final: 0.6685 (t80) REVERT: H 17 ARG cc_start: 0.7678 (OUTLIER) cc_final: 0.6566 (mpp80) REVERT: H 24 GLU cc_start: 0.7035 (pt0) cc_final: 0.6736 (pt0) REVERT: H 77 GLU cc_start: 0.7643 (mp0) cc_final: 0.7208 (mp0) REVERT: H 99 ILE cc_start: 0.6963 (tt) cc_final: 0.6353 (tp) REVERT: H 112 ILE cc_start: 0.7677 (mt) cc_final: 0.7472 (mt) REVERT: H 118 ARG cc_start: 0.7125 (tpt170) cc_final: 0.5277 (ttm170) REVERT: H 119 ASP cc_start: 0.8043 (t0) cc_final: 0.7481 (p0) REVERT: I 2 PHE cc_start: 0.7738 (m-80) cc_final: 0.7296 (m-80) REVERT: I 12 SER cc_start: 0.8602 (m) cc_final: 0.8023 (p) REVERT: I 24 GLU cc_start: 0.7975 (pt0) cc_final: 0.7629 (pt0) REVERT: I 34 PHE cc_start: 0.8206 (m-80) cc_final: 0.7346 (m-80) REVERT: I 35 GLN cc_start: 0.8554 (OUTLIER) cc_final: 0.8212 (mm110) REVERT: I 45 ILE cc_start: 0.8544 (mm) cc_final: 0.8222 (mm) REVERT: I 91 ILE cc_start: 0.9064 (mt) cc_final: 0.8587 (mm) REVERT: I 97 ASN cc_start: 0.8089 (t0) cc_final: 0.7770 (t0) REVERT: I 130 LYS cc_start: 0.8706 (mmmt) cc_final: 0.8279 (mmmt) REVERT: I 142 LEU cc_start: 0.8437 (pt) cc_final: 0.8222 (pt) REVERT: I 146 SER cc_start: 0.7842 (m) cc_final: 0.7384 (p) REVERT: I 148 ASN cc_start: 0.8347 (p0) cc_final: 0.7711 (m110) REVERT: J 1 MET cc_start: 0.8241 (tpp) cc_final: 0.7831 (tpt) REVERT: J 4 ASP cc_start: 0.7777 (m-30) cc_final: 0.7536 (m-30) REVERT: J 14 ASP cc_start: 0.7546 (t0) cc_final: 0.7103 (t70) REVERT: J 27 TYR cc_start: 0.6313 (t80) cc_final: 0.5675 (t80) REVERT: J 35 GLN cc_start: 0.7288 (mt0) cc_final: 0.6913 (mt0) REVERT: J 54 MET cc_start: 0.7416 (mmm) cc_final: 0.7141 (tpp) REVERT: J 67 ASP cc_start: 0.7234 (t70) cc_final: 0.6908 (p0) REVERT: J 79 HIS cc_start: 0.7673 (OUTLIER) cc_final: 0.7013 (t-90) REVERT: J 80 ASP cc_start: 0.8113 (p0) cc_final: 0.7856 (p0) REVERT: J 91 ILE cc_start: 0.9038 (tt) cc_final: 0.8765 (tp) REVERT: J 106 GLU cc_start: 0.7927 (tt0) cc_final: 0.7667 (mm-30) REVERT: J 114 ARG cc_start: 0.7873 (mtm-85) cc_final: 0.7576 (mpp80) REVERT: J 130 LYS cc_start: 0.8593 (mmmm) cc_final: 0.8223 (mmmm) REVERT: J 145 ASP cc_start: 0.8884 (t0) cc_final: 0.8457 (m-30) REVERT: K 1 MET cc_start: 0.7528 (tpp) cc_final: 0.7209 (tpt) REVERT: K 14 ASP cc_start: 0.6717 (t0) cc_final: 0.6153 (t0) REVERT: K 17 ARG cc_start: 0.7356 (mpt90) cc_final: 0.6934 (mmt-90) REVERT: K 22 GLN cc_start: 0.7470 (tt0) cc_final: 0.6958 (tt0) REVERT: K 24 GLU cc_start: 0.7383 (pt0) cc_final: 0.6899 (pt0) REVERT: K 74 MET cc_start: 0.8489 (mmm) cc_final: 0.8198 (mpp) REVERT: K 77 GLU cc_start: 0.6114 (pm20) cc_final: 0.5874 (pm20) REVERT: K 103 LYS cc_start: 0.8329 (mmtp) cc_final: 0.7953 (mptt) REVERT: K 118 ARG cc_start: 0.7355 (tpt170) cc_final: 0.4408 (ttp-110) REVERT: K 119 ASP cc_start: 0.7592 (t0) cc_final: 0.7195 (t0) REVERT: K 135 THR cc_start: 0.7892 (OUTLIER) cc_final: 0.7205 (p) REVERT: L 22 GLN cc_start: 0.7454 (tt0) cc_final: 0.7121 (tt0) REVERT: L 34 PHE cc_start: 0.8878 (m-80) cc_final: 0.8601 (m-80) REVERT: L 57 LYS cc_start: 0.9045 (mmtp) cc_final: 0.8759 (mmmt) REVERT: L 83 GLN cc_start: 0.8736 (tp40) cc_final: 0.8232 (tp40) REVERT: L 106 GLU cc_start: 0.8485 (tt0) cc_final: 0.8054 (mt-10) REVERT: L 126 GLU cc_start: 0.8474 (mt-10) cc_final: 0.8134 (mt-10) REVERT: L 149 GLU cc_start: 0.7121 (mp0) cc_final: 0.6590 (mp0) REVERT: M 4 ASP cc_start: 0.7795 (m-30) cc_final: 0.7363 (p0) REVERT: M 14 ASP cc_start: 0.7350 (t0) cc_final: 0.6475 (t0) REVERT: M 17 ARG cc_start: 0.8004 (mpt90) cc_final: 0.7736 (mpt180) REVERT: M 30 GLN cc_start: 0.7952 (mm110) cc_final: 0.7430 (pp30) REVERT: M 34 PHE cc_start: 0.8721 (m-80) cc_final: 0.8497 (m-80) REVERT: M 35 GLN cc_start: 0.8253 (mt0) cc_final: 0.7959 (mt0) REVERT: M 48 LYS cc_start: 0.8307 (ttpm) cc_final: 0.8092 (ttpp) REVERT: M 76 ASP cc_start: 0.6828 (p0) cc_final: 0.5918 (p0) REVERT: M 77 GLU cc_start: 0.7776 (mp0) cc_final: 0.6796 (mp0) REVERT: M 79 HIS cc_start: 0.8652 (OUTLIER) cc_final: 0.8049 (t-90) REVERT: M 80 ASP cc_start: 0.7966 (p0) cc_final: 0.7681 (p0) REVERT: M 83 GLN cc_start: 0.8720 (tp-100) cc_final: 0.8455 (tp-100) REVERT: M 116 TYR cc_start: 0.8326 (m-10) cc_final: 0.7757 (m-80) REVERT: M 119 ASP cc_start: 0.7919 (t70) cc_final: 0.7661 (t70) REVERT: M 130 LYS cc_start: 0.8655 (mmmm) cc_final: 0.8161 (mmmm) REVERT: M 139 GLU cc_start: 0.8793 (mm-30) cc_final: 0.8582 (tp30) REVERT: M 145 ASP cc_start: 0.8062 (p0) cc_final: 0.7768 (t0) REVERT: M 154 GLU cc_start: 0.7976 (tt0) cc_final: 0.7680 (pt0) REVERT: N 2 PHE cc_start: 0.7315 (m-80) cc_final: 0.6676 (t80) REVERT: N 31 ASN cc_start: 0.8235 (p0) cc_final: 0.7088 (t0) REVERT: N 85 PHE cc_start: 0.8078 (OUTLIER) cc_final: 0.7743 (t80) REVERT: N 123 VAL cc_start: 0.8242 (t) cc_final: 0.7988 (p) REVERT: N 143 ASP cc_start: 0.7011 (p0) cc_final: 0.6750 (p0) REVERT: N 145 ASP cc_start: 0.8215 (p0) cc_final: 0.7957 (p0) REVERT: N 152 THR cc_start: 0.6756 (t) cc_final: 0.6369 (t) REVERT: N 163 GLU cc_start: 0.7568 (mm-30) cc_final: 0.7015 (mm-30) REVERT: O 4 ASP cc_start: 0.8431 (m-30) cc_final: 0.8060 (p0) REVERT: O 11 GLU cc_start: 0.8472 (tp30) cc_final: 0.8113 (tp30) REVERT: O 14 ASP cc_start: 0.7572 (t0) cc_final: 0.7318 (t0) REVERT: O 20 LEU cc_start: 0.8470 (mp) cc_final: 0.8225 (mt) REVERT: O 24 GLU cc_start: 0.7935 (pt0) cc_final: 0.7621 (pt0) REVERT: O 35 GLN cc_start: 0.8143 (mt0) cc_final: 0.7635 (mt0) REVERT: O 54 MET cc_start: 0.7422 (tpp) cc_final: 0.7095 (mmt) REVERT: O 77 GLU cc_start: 0.8726 (mp0) cc_final: 0.8458 (mp0) REVERT: O 83 GLN cc_start: 0.8313 (tp-100) cc_final: 0.7863 (tm-30) REVERT: O 112 ILE cc_start: 0.8454 (mt) cc_final: 0.8131 (tt) REVERT: O 119 ASP cc_start: 0.7909 (t0) cc_final: 0.7424 (t70) REVERT: O 160 ASP cc_start: 0.8333 (m-30) cc_final: 0.7877 (m-30) REVERT: O 163 GLU cc_start: 0.8230 (mm-30) cc_final: 0.7944 (mm-30) REVERT: P 1 MET cc_start: 0.8826 (tpt) cc_final: 0.8394 (tpt) REVERT: P 2 PHE cc_start: 0.8532 (m-10) cc_final: 0.8114 (m-10) REVERT: P 5 ASP cc_start: 0.8425 (t0) cc_final: 0.8097 (t70) REVERT: P 8 ARG cc_start: 0.8247 (ptp-110) cc_final: 0.7833 (ptm160) REVERT: P 76 ASP cc_start: 0.8152 (p0) cc_final: 0.7756 (p0) REVERT: P 83 GLN cc_start: 0.8964 (tp40) cc_final: 0.8655 (tp40) REVERT: P 103 LYS cc_start: 0.8765 (mmtp) cc_final: 0.8536 (mptt) REVERT: P 112 ILE cc_start: 0.8694 (mt) cc_final: 0.8251 (tt) REVERT: P 119 ASP cc_start: 0.8311 (t0) cc_final: 0.7740 (t0) REVERT: Q 2 PHE cc_start: 0.7320 (m-80) cc_final: 0.6456 (t80) REVERT: Q 22 GLN cc_start: 0.7955 (tt0) cc_final: 0.7754 (tt0) REVERT: Q 27 TYR cc_start: 0.7821 (t80) cc_final: 0.7574 (t80) REVERT: Q 118 ARG cc_start: 0.7809 (tpt170) cc_final: 0.5535 (ttm170) REVERT: Q 126 GLU cc_start: 0.8128 (pp20) cc_final: 0.7912 (pp20) REVERT: Q 160 ASP cc_start: 0.7750 (m-30) cc_final: 0.7395 (m-30) REVERT: Q 163 GLU cc_start: 0.8043 (mm-30) cc_final: 0.7408 (mm-30) outliers start: 184 outliers final: 102 residues processed: 1317 average time/residue: 0.3630 time to fit residues: 726.9705 Evaluate side-chains 1079 residues out of total 2466 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 115 poor density : 964 time to evaluate : 2.695 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 33 THR Chi-restraints excluded: chain A residue 39 THR Chi-restraints excluded: chain A residue 51 VAL Chi-restraints excluded: chain A residue 72 THR Chi-restraints excluded: chain A residue 126 GLU Chi-restraints excluded: chain A residue 135 THR Chi-restraints excluded: chain R residue 23 VAL Chi-restraints excluded: chain R residue 51 VAL Chi-restraints excluded: chain R residue 65 THR Chi-restraints excluded: chain R residue 72 THR Chi-restraints excluded: chain R residue 80 ASP Chi-restraints excluded: chain C residue 19 ASN Chi-restraints excluded: chain C residue 39 THR Chi-restraints excluded: chain C residue 51 VAL Chi-restraints excluded: chain C residue 70 THR Chi-restraints excluded: chain C residue 123 VAL Chi-restraints excluded: chain C residue 124 THR Chi-restraints excluded: chain C residue 135 THR Chi-restraints excluded: chain C residue 142 LEU Chi-restraints excluded: chain B residue 19 ASN Chi-restraints excluded: chain B residue 23 VAL Chi-restraints excluded: chain B residue 65 THR Chi-restraints excluded: chain B residue 73 VAL Chi-restraints excluded: chain B residue 110 SER Chi-restraints excluded: chain B residue 137 VAL Chi-restraints excluded: chain D residue 19 ASN Chi-restraints excluded: chain D residue 23 VAL Chi-restraints excluded: chain D residue 51 VAL Chi-restraints excluded: chain D residue 70 THR Chi-restraints excluded: chain D residue 72 THR Chi-restraints excluded: chain D residue 110 SER Chi-restraints excluded: chain D residue 152 THR Chi-restraints excluded: chain E residue 23 VAL Chi-restraints excluded: chain E residue 39 THR Chi-restraints excluded: chain E residue 51 VAL Chi-restraints excluded: chain E residue 60 VAL Chi-restraints excluded: chain E residue 110 SER Chi-restraints excluded: chain E residue 113 VAL Chi-restraints excluded: chain E residue 135 THR Chi-restraints excluded: chain F residue 19 ASN Chi-restraints excluded: chain F residue 23 VAL Chi-restraints excluded: chain F residue 39 THR Chi-restraints excluded: chain F residue 51 VAL Chi-restraints excluded: chain F residue 65 THR Chi-restraints excluded: chain F residue 72 THR Chi-restraints excluded: chain F residue 73 VAL Chi-restraints excluded: chain F residue 135 THR Chi-restraints excluded: chain F residue 152 THR Chi-restraints excluded: chain G residue 23 VAL Chi-restraints excluded: chain G residue 39 THR Chi-restraints excluded: chain G residue 71 VAL Chi-restraints excluded: chain G residue 122 THR Chi-restraints excluded: chain G residue 152 THR Chi-restraints excluded: chain H residue 17 ARG Chi-restraints excluded: chain H residue 23 VAL Chi-restraints excluded: chain H residue 72 THR Chi-restraints excluded: chain H residue 122 THR Chi-restraints excluded: chain H residue 137 VAL Chi-restraints excluded: chain H residue 155 VAL Chi-restraints excluded: chain I residue 3 VAL Chi-restraints excluded: chain I residue 19 ASN Chi-restraints excluded: chain I residue 23 VAL Chi-restraints excluded: chain I residue 33 THR Chi-restraints excluded: chain I residue 35 GLN Chi-restraints excluded: chain I residue 51 VAL Chi-restraints excluded: chain I residue 65 THR Chi-restraints excluded: chain I residue 72 THR Chi-restraints excluded: chain I residue 73 VAL Chi-restraints excluded: chain J residue 19 ASN Chi-restraints excluded: chain J residue 70 THR Chi-restraints excluded: chain J residue 79 HIS Chi-restraints excluded: chain J residue 142 LEU Chi-restraints excluded: chain K residue 19 ASN Chi-restraints excluded: chain K residue 23 VAL Chi-restraints excluded: chain K residue 45 ILE Chi-restraints excluded: chain K residue 72 THR Chi-restraints excluded: chain K residue 73 VAL Chi-restraints excluded: chain K residue 122 THR Chi-restraints excluded: chain K residue 135 THR Chi-restraints excluded: chain K residue 142 LEU Chi-restraints excluded: chain L residue 19 ASN Chi-restraints excluded: chain L residue 23 VAL Chi-restraints excluded: chain L residue 51 VAL Chi-restraints excluded: chain L residue 72 THR Chi-restraints excluded: chain L residue 124 THR Chi-restraints excluded: chain L residue 150 ILE Chi-restraints excluded: chain M residue 19 ASN Chi-restraints excluded: chain M residue 39 THR Chi-restraints excluded: chain M residue 51 VAL Chi-restraints excluded: chain M residue 65 THR Chi-restraints excluded: chain M residue 79 HIS Chi-restraints excluded: chain N residue 39 THR Chi-restraints excluded: chain N residue 45 ILE Chi-restraints excluded: chain N residue 51 VAL Chi-restraints excluded: chain N residue 72 THR Chi-restraints excluded: chain N residue 85 PHE Chi-restraints excluded: chain N residue 155 VAL Chi-restraints excluded: chain O residue 19 ASN Chi-restraints excluded: chain O residue 23 VAL Chi-restraints excluded: chain O residue 39 THR Chi-restraints excluded: chain O residue 65 THR Chi-restraints excluded: chain O residue 72 THR Chi-restraints excluded: chain O residue 150 ILE Chi-restraints excluded: chain P residue 23 VAL Chi-restraints excluded: chain P residue 65 THR Chi-restraints excluded: chain P residue 79 HIS Chi-restraints excluded: chain P residue 100 THR Chi-restraints excluded: chain P residue 124 THR Chi-restraints excluded: chain Q residue 23 VAL Chi-restraints excluded: chain Q residue 39 THR Chi-restraints excluded: chain Q residue 70 THR Chi-restraints excluded: chain Q residue 72 THR Chi-restraints excluded: chain Q residue 123 VAL Chi-restraints excluded: chain Q residue 142 LEU Chi-restraints excluded: chain Q residue 152 THR Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 288 random chunks: chunk 145 optimal weight: 8.9990 chunk 81 optimal weight: 20.0000 chunk 217 optimal weight: 8.9990 chunk 178 optimal weight: 10.0000 chunk 72 optimal weight: 10.0000 chunk 262 optimal weight: 9.9990 chunk 283 optimal weight: 20.0000 chunk 233 optimal weight: 20.0000 chunk 259 optimal weight: 4.9990 chunk 89 optimal weight: 30.0000 chunk 210 optimal weight: 7.9990 overall best weight: 8.1990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 75 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 148 ASN ** R 75 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 22 GLN ** C 55 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 89 GLN C 148 ASN ** B 75 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 95 GLN B 147 ASN ** D 75 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 89 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 75 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 95 GLN F 147 ASN ** G 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 75 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 22 GLN H 55 ASN ** H 75 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 89 GLN ** H 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 55 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 75 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 75 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 55 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 75 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 79 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 75 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 147 ASN ** N 75 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 79 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** N 83 GLN ** N 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 151 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 148 ASN Total number of N/Q/H flips: 14 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7992 moved from start: 0.9451 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.060 23994 Z= 0.360 Angle : 0.667 9.246 32562 Z= 0.355 Chirality : 0.050 0.194 3510 Planarity : 0.004 0.038 4284 Dihedral : 7.481 87.243 3132 Min Nonbonded Distance : 2.096 Molprobity Statistics. All-atom Clashscore : 17.02 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.04 % Favored : 95.96 % Rotamer: Outliers : 8.68 % Allowed : 21.17 % Favored : 70.15 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.83 (0.14), residues: 2898 helix: -2.97 (0.20), residues: 306 sheet: -0.16 (0.20), residues: 756 loop : -1.40 (0.13), residues: 1836 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.024 0.002 TRP K 88 HIS 0.003 0.001 HIS J 79 PHE 0.021 0.002 PHE I 66 TYR 0.023 0.002 TYR D 27 ARG 0.008 0.001 ARG C 56 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5796 Ramachandran restraints generated. 2898 Oldfield, 0 Emsley, 2898 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5796 Ramachandran restraints generated. 2898 Oldfield, 0 Emsley, 2898 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1253 residues out of total 2466 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 214 poor density : 1039 time to evaluate : 2.687 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 2 PHE cc_start: 0.7618 (m-80) cc_final: 0.7381 (m-80) REVERT: A 8 ARG cc_start: 0.8459 (ptm-80) cc_final: 0.8218 (ptm-80) REVERT: A 24 GLU cc_start: 0.7886 (pt0) cc_final: 0.6992 (pt0) REVERT: A 57 LYS cc_start: 0.8613 (mmtp) cc_final: 0.7964 (mmtt) REVERT: A 83 GLN cc_start: 0.8808 (tp-100) cc_final: 0.8590 (tm-30) REVERT: A 103 LYS cc_start: 0.8792 (mttp) cc_final: 0.8483 (mtmm) REVERT: A 106 GLU cc_start: 0.8110 (mm-30) cc_final: 0.7652 (mm-30) REVERT: A 112 ILE cc_start: 0.8388 (mt) cc_final: 0.7838 (tt) REVERT: A 119 ASP cc_start: 0.8245 (t0) cc_final: 0.7666 (t70) REVERT: A 128 GLU cc_start: 0.8677 (mt-10) cc_final: 0.8314 (tt0) REVERT: A 130 LYS cc_start: 0.8547 (mmtp) cc_final: 0.8058 (mmmm) REVERT: A 139 GLU cc_start: 0.8242 (tp30) cc_final: 0.8040 (tp30) REVERT: A 148 ASN cc_start: 0.8713 (m-40) cc_final: 0.8282 (m110) REVERT: R 23 VAL cc_start: 0.8354 (OUTLIER) cc_final: 0.8083 (p) REVERT: R 31 ASN cc_start: 0.8756 (p0) cc_final: 0.8259 (t0) REVERT: R 37 LYS cc_start: 0.8347 (tttp) cc_final: 0.8075 (tttp) REVERT: R 74 MET cc_start: 0.8651 (mtm) cc_final: 0.8189 (mtm) REVERT: R 103 LYS cc_start: 0.8776 (mttp) cc_final: 0.8485 (tptp) REVERT: R 114 ARG cc_start: 0.8187 (ptt-90) cc_final: 0.7905 (mtm180) REVERT: R 126 GLU cc_start: 0.7342 (tm-30) cc_final: 0.6912 (tm-30) REVERT: C 11 GLU cc_start: 0.8678 (mp0) cc_final: 0.8477 (pm20) REVERT: C 47 GLU cc_start: 0.7707 (mt-10) cc_final: 0.7264 (tt0) REVERT: C 77 GLU cc_start: 0.8377 (pm20) cc_final: 0.7718 (mp0) REVERT: C 80 ASP cc_start: 0.8832 (p0) cc_final: 0.8631 (p0) REVERT: C 108 LYS cc_start: 0.8622 (mtpt) cc_final: 0.8331 (mtpp) REVERT: C 109 LYS cc_start: 0.8989 (mmtt) cc_final: 0.8715 (mmmt) REVERT: C 126 GLU cc_start: 0.7490 (tm-30) cc_final: 0.7183 (tm-30) REVERT: C 127 ILE cc_start: 0.8023 (mt) cc_final: 0.7705 (mt) REVERT: B 2 PHE cc_start: 0.8222 (m-80) cc_final: 0.7660 (m-80) REVERT: B 24 GLU cc_start: 0.8039 (tm-30) cc_final: 0.7727 (tm-30) REVERT: B 31 ASN cc_start: 0.8309 (p0) cc_final: 0.7885 (t0) REVERT: B 35 GLN cc_start: 0.8174 (mt0) cc_final: 0.7967 (mt0) REVERT: B 37 LYS cc_start: 0.8252 (tttt) cc_final: 0.7954 (tttp) REVERT: B 48 LYS cc_start: 0.8679 (ttpp) cc_final: 0.8372 (ttpp) REVERT: B 83 GLN cc_start: 0.8672 (tp40) cc_final: 0.7492 (tp-100) REVERT: B 87 ASP cc_start: 0.8524 (p0) cc_final: 0.8292 (p0) REVERT: B 106 GLU cc_start: 0.8579 (pp20) cc_final: 0.7725 (tp30) REVERT: B 112 ILE cc_start: 0.8840 (mt) cc_final: 0.8314 (tt) REVERT: B 114 ARG cc_start: 0.8478 (ptt180) cc_final: 0.8020 (ptp-170) REVERT: B 130 LYS cc_start: 0.8781 (mmmm) cc_final: 0.8555 (mmmm) REVERT: B 139 GLU cc_start: 0.8554 (tp30) cc_final: 0.7883 (tp30) REVERT: D 1 MET cc_start: 0.7725 (tpp) cc_final: 0.7514 (tpp) REVERT: D 2 PHE cc_start: 0.8357 (m-80) cc_final: 0.7954 (m-80) REVERT: D 22 GLN cc_start: 0.8445 (tt0) cc_final: 0.8189 (tt0) REVERT: D 24 GLU cc_start: 0.7640 (tt0) cc_final: 0.7347 (tm-30) REVERT: D 28 LEU cc_start: 0.8988 (OUTLIER) cc_final: 0.8738 (mp) REVERT: D 31 ASN cc_start: 0.8677 (p0) cc_final: 0.7544 (t0) REVERT: D 54 MET cc_start: 0.7188 (mmm) cc_final: 0.6703 (tpp) REVERT: D 77 GLU cc_start: 0.7506 (mp0) cc_final: 0.7266 (mp0) REVERT: D 83 GLN cc_start: 0.9172 (tp-100) cc_final: 0.8426 (tp-100) REVERT: D 109 LYS cc_start: 0.8926 (mmmt) cc_final: 0.8584 (mmmt) REVERT: D 112 ILE cc_start: 0.8676 (mt) cc_final: 0.8343 (mm) REVERT: D 127 ILE cc_start: 0.8190 (mt) cc_final: 0.7888 (mp) REVERT: D 128 GLU cc_start: 0.7647 (tp30) cc_final: 0.7176 (tp30) REVERT: D 129 ILE cc_start: 0.8178 (mp) cc_final: 0.7493 (mt) REVERT: D 130 LYS cc_start: 0.8181 (mmmm) cc_final: 0.6847 (mmmt) REVERT: D 163 GLU cc_start: 0.8423 (mm-30) cc_final: 0.8156 (mm-30) REVERT: E 2 PHE cc_start: 0.8254 (m-80) cc_final: 0.5445 (t80) REVERT: E 4 ASP cc_start: 0.7649 (m-30) cc_final: 0.7331 (p0) REVERT: E 14 ASP cc_start: 0.7271 (t0) cc_final: 0.7014 (t0) REVERT: E 24 GLU cc_start: 0.8139 (pp20) cc_final: 0.7736 (pp20) REVERT: E 30 GLN cc_start: 0.8507 (mm110) cc_final: 0.7401 (tp40) REVERT: E 48 LYS cc_start: 0.8820 (ttpt) cc_final: 0.8527 (ttpp) REVERT: E 76 ASP cc_start: 0.8628 (p0) cc_final: 0.8330 (p0) REVERT: E 77 GLU cc_start: 0.8338 (mp0) cc_final: 0.7930 (mp0) REVERT: E 83 GLN cc_start: 0.8732 (tp40) cc_final: 0.8272 (tm-30) REVERT: E 87 ASP cc_start: 0.8996 (t0) cc_final: 0.8718 (t0) REVERT: E 89 GLN cc_start: 0.8502 (OUTLIER) cc_final: 0.8108 (tt0) REVERT: E 90 SER cc_start: 0.8630 (t) cc_final: 0.8007 (p) REVERT: E 98 GLU cc_start: 0.8210 (tp30) cc_final: 0.7938 (tp30) REVERT: E 112 ILE cc_start: 0.7909 (mt) cc_final: 0.7492 (mt) REVERT: E 119 ASP cc_start: 0.8556 (t0) cc_final: 0.8273 (t70) REVERT: E 161 TYR cc_start: 0.8732 (p90) cc_final: 0.8512 (p90) REVERT: F 1 MET cc_start: 0.8554 (tpp) cc_final: 0.8171 (tpp) REVERT: F 20 LEU cc_start: 0.8280 (mp) cc_final: 0.7817 (mt) REVERT: F 22 GLN cc_start: 0.8151 (tp40) cc_final: 0.7627 (tt0) REVERT: F 24 GLU cc_start: 0.8101 (tm-30) cc_final: 0.7725 (tm-30) REVERT: F 30 GLN cc_start: 0.8399 (mm110) cc_final: 0.8049 (pp30) REVERT: F 47 GLU cc_start: 0.3203 (pt0) cc_final: 0.2313 (tt0) REVERT: F 57 LYS cc_start: 0.8934 (mmtp) cc_final: 0.8710 (mmmt) REVERT: F 70 THR cc_start: 0.8577 (p) cc_final: 0.8338 (t) REVERT: F 112 ILE cc_start: 0.8709 (mt) cc_final: 0.8343 (tt) REVERT: F 135 THR cc_start: 0.8260 (m) cc_final: 0.7787 (m) REVERT: F 154 GLU cc_start: 0.8245 (pt0) cc_final: 0.7503 (tt0) REVERT: G 24 GLU cc_start: 0.7529 (pt0) cc_final: 0.7316 (pt0) REVERT: G 28 LEU cc_start: 0.8467 (mm) cc_final: 0.8128 (mp) REVERT: G 31 ASN cc_start: 0.8294 (p0) cc_final: 0.7369 (t0) REVERT: G 49 ILE cc_start: 0.8847 (mt) cc_final: 0.8613 (mt) REVERT: G 54 MET cc_start: 0.7633 (mmm) cc_final: 0.7139 (tpp) REVERT: G 74 MET cc_start: 0.8405 (mtm) cc_final: 0.8073 (mtm) REVERT: G 98 GLU cc_start: 0.8332 (pm20) cc_final: 0.7763 (pp20) REVERT: G 130 LYS cc_start: 0.8665 (mmtp) cc_final: 0.8120 (mmmm) REVERT: G 161 TYR cc_start: 0.8698 (p90) cc_final: 0.8439 (p90) REVERT: H 2 PHE cc_start: 0.8062 (m-80) cc_final: 0.6648 (t80) REVERT: H 11 GLU cc_start: 0.6010 (pm20) cc_final: 0.5773 (pm20) REVERT: H 48 LYS cc_start: 0.8925 (ttpt) cc_final: 0.8576 (ttpt) REVERT: H 70 THR cc_start: 0.8563 (OUTLIER) cc_final: 0.8310 (t) REVERT: H 91 ILE cc_start: 0.9537 (tt) cc_final: 0.9084 (tp) REVERT: H 106 GLU cc_start: 0.8400 (tt0) cc_final: 0.8073 (tt0) REVERT: H 128 GLU cc_start: 0.7584 (tp30) cc_final: 0.7337 (tp30) REVERT: H 137 VAL cc_start: 0.8788 (t) cc_final: 0.8501 (p) REVERT: H 140 LEU cc_start: 0.8190 (OUTLIER) cc_final: 0.7875 (mt) REVERT: H 146 SER cc_start: 0.7938 (m) cc_final: 0.7604 (p) REVERT: H 154 GLU cc_start: 0.7820 (tt0) cc_final: 0.7493 (tt0) REVERT: I 1 MET cc_start: 0.8250 (tpp) cc_final: 0.7985 (tpp) REVERT: I 22 GLN cc_start: 0.7961 (mt0) cc_final: 0.7662 (mt0) REVERT: I 24 GLU cc_start: 0.8020 (pt0) cc_final: 0.7753 (pt0) REVERT: I 30 GLN cc_start: 0.8544 (mm110) cc_final: 0.8116 (tm-30) REVERT: I 37 LYS cc_start: 0.8392 (tttp) cc_final: 0.8184 (tttm) REVERT: I 97 ASN cc_start: 0.7781 (t0) cc_final: 0.7357 (t0) REVERT: I 146 SER cc_start: 0.7812 (m) cc_final: 0.7547 (p) REVERT: I 161 TYR cc_start: 0.8418 (p90) cc_final: 0.8157 (p90) REVERT: J 1 MET cc_start: 0.8382 (tpp) cc_final: 0.8050 (tpt) REVERT: J 14 ASP cc_start: 0.7669 (t0) cc_final: 0.7145 (t0) REVERT: J 15 PHE cc_start: 0.7627 (m-10) cc_final: 0.7259 (m-80) REVERT: J 24 GLU cc_start: 0.7111 (pt0) cc_final: 0.6713 (pt0) REVERT: J 28 LEU cc_start: 0.8235 (OUTLIER) cc_final: 0.7867 (mt) REVERT: J 31 ASN cc_start: 0.8671 (p0) cc_final: 0.7514 (t0) REVERT: J 35 GLN cc_start: 0.7866 (mt0) cc_final: 0.7156 (mt0) REVERT: J 45 ILE cc_start: 0.8292 (mt) cc_final: 0.7775 (tt) REVERT: J 54 MET cc_start: 0.7895 (mmm) cc_final: 0.7317 (tpp) REVERT: J 57 LYS cc_start: 0.8965 (mmtp) cc_final: 0.8635 (mmtm) REVERT: J 76 ASP cc_start: 0.8816 (p0) cc_final: 0.8584 (p0) REVERT: J 79 HIS cc_start: 0.8182 (OUTLIER) cc_final: 0.7193 (t-90) REVERT: J 91 ILE cc_start: 0.9123 (tt) cc_final: 0.8826 (tp) REVERT: J 130 LYS cc_start: 0.8403 (mmmm) cc_final: 0.8191 (mmmm) REVERT: J 161 TYR cc_start: 0.8495 (p90) cc_final: 0.7823 (p90) REVERT: K 1 MET cc_start: 0.7990 (tpp) cc_final: 0.7556 (tpt) REVERT: K 2 PHE cc_start: 0.7656 (m-80) cc_final: 0.6170 (t80) REVERT: K 34 PHE cc_start: 0.8871 (m-80) cc_final: 0.8626 (m-80) REVERT: K 37 LYS cc_start: 0.7774 (tttt) cc_final: 0.7448 (ptmm) REVERT: K 68 ASP cc_start: 0.8255 (OUTLIER) cc_final: 0.7498 (m-30) REVERT: K 77 GLU cc_start: 0.7187 (pm20) cc_final: 0.6552 (mp0) REVERT: K 103 LYS cc_start: 0.8429 (mmtp) cc_final: 0.7901 (mmtt) REVERT: K 119 ASP cc_start: 0.7747 (t0) cc_final: 0.7412 (t70) REVERT: K 149 GLU cc_start: 0.8499 (tt0) cc_final: 0.8258 (tp30) REVERT: K 154 GLU cc_start: 0.8058 (pp20) cc_final: 0.7850 (tt0) REVERT: K 161 TYR cc_start: 0.8346 (p90) cc_final: 0.7989 (p90) REVERT: K 163 GLU cc_start: 0.7288 (mm-30) cc_final: 0.6897 (mm-30) REVERT: L 28 LEU cc_start: 0.8842 (mm) cc_final: 0.8531 (mp) REVERT: L 57 LYS cc_start: 0.9067 (mmtp) cc_final: 0.8733 (mmmt) REVERT: L 126 GLU cc_start: 0.8642 (mt-10) cc_final: 0.8412 (mt-10) REVERT: L 137 VAL cc_start: 0.9088 (t) cc_final: 0.8787 (p) REVERT: L 147 ASN cc_start: 0.8275 (m110) cc_final: 0.8013 (m110) REVERT: L 163 GLU cc_start: 0.8181 (mm-30) cc_final: 0.7974 (mm-30) REVERT: M 4 ASP cc_start: 0.8061 (m-30) cc_final: 0.7598 (p0) REVERT: M 24 GLU cc_start: 0.8008 (pt0) cc_final: 0.7785 (pt0) REVERT: M 30 GLN cc_start: 0.8175 (mm110) cc_final: 0.7967 (pp30) REVERT: M 77 GLU cc_start: 0.8251 (mp0) cc_final: 0.8034 (mp0) REVERT: M 80 ASP cc_start: 0.8402 (p0) cc_final: 0.8031 (p0) REVERT: M 83 GLN cc_start: 0.8946 (tp-100) cc_final: 0.8641 (tp-100) REVERT: M 119 ASP cc_start: 0.7841 (t70) cc_final: 0.7633 (t70) REVERT: M 126 GLU cc_start: 0.8261 (pp20) cc_final: 0.7762 (pp20) REVERT: M 128 GLU cc_start: 0.7375 (pm20) cc_final: 0.6856 (pm20) REVERT: M 130 LYS cc_start: 0.8810 (mmmm) cc_final: 0.8505 (mmmt) REVERT: M 139 GLU cc_start: 0.8867 (mm-30) cc_final: 0.8538 (tp30) REVERT: M 146 SER cc_start: 0.7817 (m) cc_final: 0.7468 (p) REVERT: M 154 GLU cc_start: 0.7674 (tt0) cc_final: 0.7449 (pt0) REVERT: N 15 PHE cc_start: 0.8101 (m-10) cc_final: 0.7744 (m-10) REVERT: N 31 ASN cc_start: 0.8747 (p0) cc_final: 0.7585 (t0) REVERT: N 37 LYS cc_start: 0.7965 (tttt) cc_final: 0.7717 (tttm) REVERT: N 77 GLU cc_start: 0.8194 (mp0) cc_final: 0.7587 (mp0) REVERT: N 80 ASP cc_start: 0.8637 (p0) cc_final: 0.8402 (p0) REVERT: N 91 ILE cc_start: 0.9112 (mt) cc_final: 0.8831 (mt) REVERT: N 116 TYR cc_start: 0.7666 (m-10) cc_final: 0.7463 (m-10) REVERT: N 143 ASP cc_start: 0.6892 (p0) cc_final: 0.6447 (p0) REVERT: N 145 ASP cc_start: 0.8371 (p0) cc_final: 0.7867 (p0) REVERT: N 160 ASP cc_start: 0.8717 (m-30) cc_final: 0.8181 (m-30) REVERT: N 163 GLU cc_start: 0.8034 (mm-30) cc_final: 0.7797 (mm-30) REVERT: O 4 ASP cc_start: 0.8676 (m-30) cc_final: 0.8275 (p0) REVERT: O 11 GLU cc_start: 0.8527 (tp30) cc_final: 0.8127 (tp30) REVERT: O 14 ASP cc_start: 0.8044 (t0) cc_final: 0.7697 (t0) REVERT: O 15 PHE cc_start: 0.7383 (m-10) cc_final: 0.7163 (m-10) REVERT: O 54 MET cc_start: 0.7259 (tpp) cc_final: 0.6971 (mmt) REVERT: O 77 GLU cc_start: 0.8711 (mp0) cc_final: 0.8413 (mp0) REVERT: O 119 ASP cc_start: 0.7887 (t0) cc_final: 0.7389 (t70) REVERT: O 160 ASP cc_start: 0.8453 (m-30) cc_final: 0.7911 (m-30) REVERT: P 1 MET cc_start: 0.8450 (tpt) cc_final: 0.8215 (tpt) REVERT: P 15 PHE cc_start: 0.7902 (m-10) cc_final: 0.7408 (m-80) REVERT: P 24 GLU cc_start: 0.8302 (pp20) cc_final: 0.8082 (tm-30) REVERT: P 76 ASP cc_start: 0.8250 (p0) cc_final: 0.7428 (p0) REVERT: P 98 GLU cc_start: 0.8402 (tp30) cc_final: 0.8140 (tp30) REVERT: P 112 ILE cc_start: 0.8855 (mt) cc_final: 0.8371 (tt) REVERT: P 119 ASP cc_start: 0.8336 (t0) cc_final: 0.7799 (t70) REVERT: P 121 LYS cc_start: 0.8417 (pttp) cc_final: 0.8125 (ptpp) REVERT: P 126 GLU cc_start: 0.7806 (pp20) cc_final: 0.7473 (pp20) REVERT: P 128 GLU cc_start: 0.7656 (pm20) cc_final: 0.7178 (pm20) REVERT: Q 8 ARG cc_start: 0.8663 (ptm160) cc_final: 0.8346 (ptm160) REVERT: Q 14 ASP cc_start: 0.7926 (t0) cc_final: 0.7711 (t0) REVERT: Q 34 PHE cc_start: 0.8891 (m-80) cc_final: 0.8573 (m-80) REVERT: Q 39 THR cc_start: 0.7955 (OUTLIER) cc_final: 0.7599 (t) REVERT: Q 77 GLU cc_start: 0.8390 (mp0) cc_final: 0.7956 (mp0) REVERT: Q 103 LYS cc_start: 0.8722 (mmtm) cc_final: 0.8471 (mtmm) REVERT: Q 109 LYS cc_start: 0.8862 (mmtp) cc_final: 0.8533 (mmtp) REVERT: Q 118 ARG cc_start: 0.7892 (tpt170) cc_final: 0.5727 (ttm170) REVERT: Q 121 LYS cc_start: 0.8253 (pttt) cc_final: 0.8042 (ptpp) outliers start: 214 outliers final: 141 residues processed: 1185 average time/residue: 0.3508 time to fit residues: 637.5970 Evaluate side-chains 1057 residues out of total 2466 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 150 poor density : 907 time to evaluate : 2.833 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 23 VAL Chi-restraints excluded: chain A residue 33 THR Chi-restraints excluded: chain A residue 51 VAL Chi-restraints excluded: chain A residue 72 THR Chi-restraints excluded: chain A residue 99 ILE Chi-restraints excluded: chain A residue 126 GLU Chi-restraints excluded: chain A residue 143 ASP Chi-restraints excluded: chain R residue 23 VAL Chi-restraints excluded: chain R residue 39 THR Chi-restraints excluded: chain R residue 51 VAL Chi-restraints excluded: chain R residue 55 ASN Chi-restraints excluded: chain R residue 65 THR Chi-restraints excluded: chain R residue 72 THR Chi-restraints excluded: chain R residue 110 SER Chi-restraints excluded: chain C residue 4 ASP Chi-restraints excluded: chain C residue 14 ASP Chi-restraints excluded: chain C residue 19 ASN Chi-restraints excluded: chain C residue 23 VAL Chi-restraints excluded: chain C residue 51 VAL Chi-restraints excluded: chain C residue 65 THR Chi-restraints excluded: chain C residue 70 THR Chi-restraints excluded: chain C residue 110 SER Chi-restraints excluded: chain C residue 123 VAL Chi-restraints excluded: chain C residue 124 THR Chi-restraints excluded: chain B residue 23 VAL Chi-restraints excluded: chain B residue 65 THR Chi-restraints excluded: chain B residue 72 THR Chi-restraints excluded: chain B residue 73 VAL Chi-restraints excluded: chain B residue 110 SER Chi-restraints excluded: chain B residue 137 VAL Chi-restraints excluded: chain B residue 145 ASP Chi-restraints excluded: chain B residue 146 SER Chi-restraints excluded: chain B residue 155 VAL Chi-restraints excluded: chain D residue 19 ASN Chi-restraints excluded: chain D residue 23 VAL Chi-restraints excluded: chain D residue 28 LEU Chi-restraints excluded: chain D residue 33 THR Chi-restraints excluded: chain D residue 39 THR Chi-restraints excluded: chain D residue 72 THR Chi-restraints excluded: chain D residue 73 VAL Chi-restraints excluded: chain D residue 110 SER Chi-restraints excluded: chain D residue 142 LEU Chi-restraints excluded: chain D residue 149 GLU Chi-restraints excluded: chain D residue 152 THR Chi-restraints excluded: chain E residue 23 VAL Chi-restraints excluded: chain E residue 46 VAL Chi-restraints excluded: chain E residue 70 THR Chi-restraints excluded: chain E residue 89 GLN Chi-restraints excluded: chain E residue 113 VAL Chi-restraints excluded: chain E residue 126 GLU Chi-restraints excluded: chain E residue 136 ASN Chi-restraints excluded: chain E residue 143 ASP Chi-restraints excluded: chain F residue 19 ASN Chi-restraints excluded: chain F residue 58 ILE Chi-restraints excluded: chain F residue 65 THR Chi-restraints excluded: chain F residue 71 VAL Chi-restraints excluded: chain F residue 73 VAL Chi-restraints excluded: chain F residue 152 THR Chi-restraints excluded: chain G residue 19 ASN Chi-restraints excluded: chain G residue 22 GLN Chi-restraints excluded: chain G residue 23 VAL Chi-restraints excluded: chain G residue 33 THR Chi-restraints excluded: chain G residue 39 THR Chi-restraints excluded: chain G residue 68 ASP Chi-restraints excluded: chain G residue 124 THR Chi-restraints excluded: chain G residue 152 THR Chi-restraints excluded: chain H residue 3 VAL Chi-restraints excluded: chain H residue 19 ASN Chi-restraints excluded: chain H residue 23 VAL Chi-restraints excluded: chain H residue 39 THR Chi-restraints excluded: chain H residue 70 THR Chi-restraints excluded: chain H residue 124 THR Chi-restraints excluded: chain H residue 140 LEU Chi-restraints excluded: chain I residue 3 VAL Chi-restraints excluded: chain I residue 19 ASN Chi-restraints excluded: chain I residue 33 THR Chi-restraints excluded: chain I residue 51 VAL Chi-restraints excluded: chain I residue 65 THR Chi-restraints excluded: chain I residue 70 THR Chi-restraints excluded: chain I residue 71 VAL Chi-restraints excluded: chain I residue 145 ASP Chi-restraints excluded: chain I residue 151 GLN Chi-restraints excluded: chain J residue 19 ASN Chi-restraints excluded: chain J residue 23 VAL Chi-restraints excluded: chain J residue 28 LEU Chi-restraints excluded: chain J residue 46 VAL Chi-restraints excluded: chain J residue 70 THR Chi-restraints excluded: chain J residue 72 THR Chi-restraints excluded: chain J residue 79 HIS Chi-restraints excluded: chain J residue 113 VAL Chi-restraints excluded: chain J residue 124 THR Chi-restraints excluded: chain J residue 152 THR Chi-restraints excluded: chain J residue 155 VAL Chi-restraints excluded: chain K residue 23 VAL Chi-restraints excluded: chain K residue 39 THR Chi-restraints excluded: chain K residue 45 ILE Chi-restraints excluded: chain K residue 68 ASP Chi-restraints excluded: chain K residue 70 THR Chi-restraints excluded: chain K residue 122 THR Chi-restraints excluded: chain K residue 123 VAL Chi-restraints excluded: chain K residue 142 LEU Chi-restraints excluded: chain K residue 152 THR Chi-restraints excluded: chain L residue 7 THR Chi-restraints excluded: chain L residue 23 VAL Chi-restraints excluded: chain L residue 51 VAL Chi-restraints excluded: chain L residue 65 THR Chi-restraints excluded: chain L residue 72 THR Chi-restraints excluded: chain L residue 76 ASP Chi-restraints excluded: chain L residue 123 VAL Chi-restraints excluded: chain L residue 124 THR Chi-restraints excluded: chain L residue 129 ILE Chi-restraints excluded: chain L residue 140 LEU Chi-restraints excluded: chain L residue 150 ILE Chi-restraints excluded: chain M residue 19 ASN Chi-restraints excluded: chain M residue 51 VAL Chi-restraints excluded: chain M residue 65 THR Chi-restraints excluded: chain M residue 79 HIS Chi-restraints excluded: chain M residue 113 VAL Chi-restraints excluded: chain M residue 132 LEU Chi-restraints excluded: chain M residue 150 ILE Chi-restraints excluded: chain N residue 19 ASN Chi-restraints excluded: chain N residue 23 VAL Chi-restraints excluded: chain N residue 39 THR Chi-restraints excluded: chain N residue 45 ILE Chi-restraints excluded: chain N residue 51 VAL Chi-restraints excluded: chain N residue 70 THR Chi-restraints excluded: chain N residue 72 THR Chi-restraints excluded: chain N residue 86 VAL Chi-restraints excluded: chain O residue 23 VAL Chi-restraints excluded: chain O residue 39 THR Chi-restraints excluded: chain O residue 65 THR Chi-restraints excluded: chain O residue 72 THR Chi-restraints excluded: chain O residue 145 ASP Chi-restraints excluded: chain O residue 150 ILE Chi-restraints excluded: chain P residue 23 VAL Chi-restraints excluded: chain P residue 39 THR Chi-restraints excluded: chain P residue 65 THR Chi-restraints excluded: chain P residue 70 THR Chi-restraints excluded: chain P residue 72 THR Chi-restraints excluded: chain P residue 124 THR Chi-restraints excluded: chain P residue 142 LEU Chi-restraints excluded: chain Q residue 23 VAL Chi-restraints excluded: chain Q residue 39 THR Chi-restraints excluded: chain Q residue 72 THR Chi-restraints excluded: chain Q residue 90 SER Chi-restraints excluded: chain Q residue 123 VAL Chi-restraints excluded: chain Q residue 124 THR Chi-restraints excluded: chain Q residue 145 ASP Chi-restraints excluded: chain Q residue 152 THR Chi-restraints excluded: chain Q residue 157 LEU Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 288 random chunks: chunk 258 optimal weight: 8.9990 chunk 196 optimal weight: 8.9990 chunk 135 optimal weight: 20.0000 chunk 29 optimal weight: 1.9990 chunk 125 optimal weight: 6.9990 chunk 175 optimal weight: 1.9990 chunk 262 optimal weight: 20.0000 chunk 278 optimal weight: 20.0000 chunk 137 optimal weight: 30.0000 chunk 249 optimal weight: 5.9990 chunk 75 optimal weight: 8.9990 overall best weight: 5.1990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** R 75 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 97 ASN C 148 ASN ** B 75 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 147 ASN ** D 75 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 89 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 147 ASN ** E 75 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 55 ASN ** F 75 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 75 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 22 GLN ** H 75 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 95 GLN ** H 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 75 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 136 ASN I 147 ASN ** J 75 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 22 GLN K 55 ASN ** K 75 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 79 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** K 147 ASN ** M 75 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 147 ASN ** N 75 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 83 GLN ** N 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 147 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 55 ASN ** Q 89 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 15 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7995 moved from start: 0.9989 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.038 23994 Z= 0.246 Angle : 0.599 7.806 32562 Z= 0.313 Chirality : 0.047 0.195 3510 Planarity : 0.004 0.035 4284 Dihedral : 7.143 86.645 3132 Min Nonbonded Distance : 2.111 Molprobity Statistics. All-atom Clashscore : 15.41 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.49 % Favored : 96.51 % Rotamer: Outliers : 8.96 % Allowed : 23.07 % Favored : 67.96 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.62 (0.14), residues: 2898 helix: -2.29 (0.24), residues: 306 sheet: -0.07 (0.20), residues: 756 loop : -1.34 (0.13), residues: 1836 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.017 0.001 TRP F 88 HIS 0.002 0.001 HIS J 79 PHE 0.016 0.001 PHE I 66 TYR 0.021 0.002 TYR G 27 ARG 0.005 0.001 ARG K 64 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5796 Ramachandran restraints generated. 2898 Oldfield, 0 Emsley, 2898 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5796 Ramachandran restraints generated. 2898 Oldfield, 0 Emsley, 2898 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1227 residues out of total 2466 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 221 poor density : 1006 time to evaluate : 2.942 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 8 ARG cc_start: 0.8536 (ptm-80) cc_final: 0.8260 (ptm-80) REVERT: A 24 GLU cc_start: 0.7883 (pt0) cc_final: 0.7001 (pt0) REVERT: A 54 MET cc_start: 0.8116 (mmm) cc_final: 0.7598 (tpp) REVERT: A 57 LYS cc_start: 0.8509 (mmtp) cc_final: 0.8149 (mmmt) REVERT: A 103 LYS cc_start: 0.8701 (mttp) cc_final: 0.7891 (mtmm) REVERT: A 106 GLU cc_start: 0.8039 (mm-30) cc_final: 0.7631 (mp0) REVERT: A 112 ILE cc_start: 0.8318 (mt) cc_final: 0.7868 (tt) REVERT: A 125 LYS cc_start: 0.8093 (tptt) cc_final: 0.7609 (tptm) REVERT: A 128 GLU cc_start: 0.8743 (mt-10) cc_final: 0.8326 (tt0) REVERT: A 130 LYS cc_start: 0.8505 (mmtp) cc_final: 0.8143 (mmmm) REVERT: R 5 ASP cc_start: 0.7593 (t0) cc_final: 0.7168 (t70) REVERT: R 23 VAL cc_start: 0.8197 (OUTLIER) cc_final: 0.7612 (p) REVERT: R 24 GLU cc_start: 0.7678 (pt0) cc_final: 0.7035 (pt0) REVERT: R 31 ASN cc_start: 0.8604 (p0) cc_final: 0.8235 (t0) REVERT: R 34 PHE cc_start: 0.8777 (m-10) cc_final: 0.8576 (m-10) REVERT: R 37 LYS cc_start: 0.8328 (tttp) cc_final: 0.7913 (tttp) REVERT: R 74 MET cc_start: 0.8629 (mtm) cc_final: 0.8127 (mtm) REVERT: R 76 ASP cc_start: 0.8518 (p0) cc_final: 0.8300 (p0) REVERT: R 103 LYS cc_start: 0.8866 (mttp) cc_final: 0.8461 (tptp) REVERT: R 114 ARG cc_start: 0.8255 (ptt-90) cc_final: 0.8013 (ptp90) REVERT: R 119 ASP cc_start: 0.8189 (t0) cc_final: 0.7619 (t70) REVERT: R 126 GLU cc_start: 0.7439 (tm-30) cc_final: 0.7210 (tm-30) REVERT: R 128 GLU cc_start: 0.7395 (OUTLIER) cc_final: 0.7094 (tm-30) REVERT: R 130 LYS cc_start: 0.8757 (mmtp) cc_final: 0.8536 (mmtp) REVERT: C 11 GLU cc_start: 0.8771 (mp0) cc_final: 0.8514 (pm20) REVERT: C 47 GLU cc_start: 0.7951 (mt-10) cc_final: 0.7630 (tt0) REVERT: C 77 GLU cc_start: 0.8489 (pm20) cc_final: 0.7885 (mp0) REVERT: C 103 LYS cc_start: 0.8851 (mmtm) cc_final: 0.8371 (mtmm) REVERT: C 108 LYS cc_start: 0.8574 (mtpt) cc_final: 0.8283 (mtpp) REVERT: C 109 LYS cc_start: 0.9091 (mmtt) cc_final: 0.8765 (mmmt) REVERT: C 112 ILE cc_start: 0.8601 (mt) cc_final: 0.7774 (tt) REVERT: C 114 ARG cc_start: 0.8500 (mtm180) cc_final: 0.8084 (mpp80) REVERT: C 151 GLN cc_start: 0.8401 (tt0) cc_final: 0.7953 (tt0) REVERT: B 17 ARG cc_start: 0.8273 (OUTLIER) cc_final: 0.7089 (mpp80) REVERT: B 24 GLU cc_start: 0.8041 (tm-30) cc_final: 0.7661 (tm-30) REVERT: B 28 LEU cc_start: 0.8836 (OUTLIER) cc_final: 0.8568 (mp) REVERT: B 31 ASN cc_start: 0.8329 (p0) cc_final: 0.8016 (t0) REVERT: B 34 PHE cc_start: 0.8524 (m-80) cc_final: 0.7988 (m-10) REVERT: B 35 GLN cc_start: 0.8050 (mt0) cc_final: 0.7788 (mt0) REVERT: B 83 GLN cc_start: 0.8651 (tp40) cc_final: 0.8060 (tp-100) REVERT: B 106 GLU cc_start: 0.8486 (pp20) cc_final: 0.7486 (tp30) REVERT: B 112 ILE cc_start: 0.8787 (mt) cc_final: 0.8210 (tt) REVERT: B 114 ARG cc_start: 0.8513 (ptt180) cc_final: 0.8172 (ptp-170) REVERT: B 139 GLU cc_start: 0.8586 (tp30) cc_final: 0.7908 (tp30) REVERT: B 141 GLN cc_start: 0.8674 (OUTLIER) cc_final: 0.7888 (mm-40) REVERT: D 1 MET cc_start: 0.7882 (tpp) cc_final: 0.7632 (tpp) REVERT: D 2 PHE cc_start: 0.8313 (m-80) cc_final: 0.7989 (m-80) REVERT: D 5 ASP cc_start: 0.8467 (t70) cc_final: 0.8261 (t70) REVERT: D 7 THR cc_start: 0.8560 (OUTLIER) cc_final: 0.8224 (p) REVERT: D 24 GLU cc_start: 0.7780 (OUTLIER) cc_final: 0.7201 (tm-30) REVERT: D 28 LEU cc_start: 0.8992 (mm) cc_final: 0.8758 (mm) REVERT: D 30 GLN cc_start: 0.8198 (mm110) cc_final: 0.7670 (pp30) REVERT: D 31 ASN cc_start: 0.8771 (p0) cc_final: 0.7667 (t0) REVERT: D 54 MET cc_start: 0.7317 (mmm) cc_final: 0.7061 (tpp) REVERT: D 83 GLN cc_start: 0.9152 (tp-100) cc_final: 0.8380 (tp-100) REVERT: D 127 ILE cc_start: 0.8232 (mt) cc_final: 0.8023 (mp) REVERT: D 128 GLU cc_start: 0.7630 (tp30) cc_final: 0.7292 (tp30) REVERT: D 129 ILE cc_start: 0.8292 (mp) cc_final: 0.7466 (mt) REVERT: D 130 LYS cc_start: 0.8375 (mmmm) cc_final: 0.7409 (mmmt) REVERT: D 163 GLU cc_start: 0.8393 (mm-30) cc_final: 0.8109 (mm-30) REVERT: E 2 PHE cc_start: 0.8317 (m-80) cc_final: 0.5443 (t80) REVERT: E 4 ASP cc_start: 0.8023 (m-30) cc_final: 0.7586 (p0) REVERT: E 14 ASP cc_start: 0.7325 (t0) cc_final: 0.7030 (t0) REVERT: E 24 GLU cc_start: 0.8068 (pp20) cc_final: 0.7721 (pp20) REVERT: E 30 GLN cc_start: 0.8625 (mm110) cc_final: 0.7605 (tp40) REVERT: E 48 LYS cc_start: 0.8875 (ttpt) cc_final: 0.8540 (ttpt) REVERT: E 76 ASP cc_start: 0.8340 (p0) cc_final: 0.8122 (p0) REVERT: E 77 GLU cc_start: 0.8367 (mp0) cc_final: 0.8021 (mp0) REVERT: E 83 GLN cc_start: 0.8750 (tp40) cc_final: 0.8256 (tm-30) REVERT: E 87 ASP cc_start: 0.8843 (t0) cc_final: 0.8576 (t0) REVERT: E 90 SER cc_start: 0.8596 (t) cc_final: 0.8097 (p) REVERT: E 98 GLU cc_start: 0.8204 (tp30) cc_final: 0.7994 (tp30) REVERT: E 112 ILE cc_start: 0.7968 (mt) cc_final: 0.7466 (mt) REVERT: E 116 TYR cc_start: 0.8593 (m-10) cc_final: 0.8388 (m-10) REVERT: E 119 ASP cc_start: 0.8516 (t0) cc_final: 0.8263 (t70) REVERT: E 142 LEU cc_start: 0.6537 (pt) cc_final: 0.6209 (pt) REVERT: E 161 TYR cc_start: 0.8790 (p90) cc_final: 0.8260 (p90) REVERT: F 1 MET cc_start: 0.8527 (tpp) cc_final: 0.8063 (tpp) REVERT: F 2 PHE cc_start: 0.7243 (m-80) cc_final: 0.7015 (m-80) REVERT: F 20 LEU cc_start: 0.8380 (mp) cc_final: 0.8158 (mp) REVERT: F 22 GLN cc_start: 0.8101 (tp40) cc_final: 0.7888 (tt0) REVERT: F 24 GLU cc_start: 0.7906 (tm-30) cc_final: 0.7067 (tm-30) REVERT: F 30 GLN cc_start: 0.8431 (mm110) cc_final: 0.8106 (pp30) REVERT: F 36 CYS cc_start: 0.8147 (t) cc_final: 0.7649 (t) REVERT: F 70 THR cc_start: 0.8737 (p) cc_final: 0.8496 (t) REVERT: F 112 ILE cc_start: 0.8751 (mt) cc_final: 0.8372 (tt) REVERT: F 135 THR cc_start: 0.8354 (m) cc_final: 0.7999 (p) REVERT: F 137 VAL cc_start: 0.8803 (t) cc_final: 0.8565 (p) REVERT: F 154 GLU cc_start: 0.8273 (pt0) cc_final: 0.7741 (tt0) REVERT: G 24 GLU cc_start: 0.7581 (pt0) cc_final: 0.7310 (pt0) REVERT: G 35 GLN cc_start: 0.7932 (mt0) cc_final: 0.7342 (mt0) REVERT: G 49 ILE cc_start: 0.8921 (mt) cc_final: 0.8650 (mt) REVERT: G 54 MET cc_start: 0.7531 (mmm) cc_final: 0.7152 (tpp) REVERT: G 74 MET cc_start: 0.8437 (mtm) cc_final: 0.8063 (mtm) REVERT: G 95 GLN cc_start: 0.8100 (tt0) cc_final: 0.7639 (tt0) REVERT: G 98 GLU cc_start: 0.8321 (pm20) cc_final: 0.7755 (pp20) REVERT: G 103 LYS cc_start: 0.8510 (mmtp) cc_final: 0.8033 (mtmm) REVERT: G 130 LYS cc_start: 0.8574 (mmtp) cc_final: 0.8167 (mmmm) REVERT: G 143 ASP cc_start: 0.8739 (t70) cc_final: 0.8286 (t70) REVERT: G 161 TYR cc_start: 0.8686 (p90) cc_final: 0.8341 (p90) REVERT: H 2 PHE cc_start: 0.8017 (m-80) cc_final: 0.6407 (t80) REVERT: H 14 ASP cc_start: 0.7275 (t70) cc_final: 0.6776 (t70) REVERT: H 17 ARG cc_start: 0.7595 (OUTLIER) cc_final: 0.7393 (mmt90) REVERT: H 39 THR cc_start: 0.7859 (OUTLIER) cc_final: 0.7509 (t) REVERT: H 48 LYS cc_start: 0.8918 (ttpt) cc_final: 0.8706 (ttpt) REVERT: H 70 THR cc_start: 0.8491 (OUTLIER) cc_final: 0.8100 (t) REVERT: H 91 ILE cc_start: 0.9518 (tt) cc_final: 0.9098 (tp) REVERT: H 106 GLU cc_start: 0.8515 (tt0) cc_final: 0.8142 (tt0) REVERT: H 128 GLU cc_start: 0.7444 (tp30) cc_final: 0.7159 (tp30) REVERT: H 130 LYS cc_start: 0.8649 (mtpp) cc_final: 0.8276 (mmmm) REVERT: H 137 VAL cc_start: 0.8600 (t) cc_final: 0.8390 (p) REVERT: H 140 LEU cc_start: 0.8125 (OUTLIER) cc_final: 0.7776 (mt) REVERT: H 146 SER cc_start: 0.7892 (m) cc_final: 0.7537 (p) REVERT: H 154 GLU cc_start: 0.7662 (tt0) cc_final: 0.7359 (tt0) REVERT: H 161 TYR cc_start: 0.8648 (p90) cc_final: 0.8342 (p90) REVERT: I 1 MET cc_start: 0.8216 (tpp) cc_final: 0.7893 (tpp) REVERT: I 20 LEU cc_start: 0.7631 (mt) cc_final: 0.7279 (mp) REVERT: I 22 GLN cc_start: 0.7994 (mt0) cc_final: 0.7470 (mt0) REVERT: I 24 GLU cc_start: 0.8008 (pt0) cc_final: 0.7735 (pt0) REVERT: I 30 GLN cc_start: 0.8511 (mm110) cc_final: 0.7981 (tm-30) REVERT: I 97 ASN cc_start: 0.7692 (t0) cc_final: 0.7488 (t0) REVERT: I 116 TYR cc_start: 0.8245 (m-80) cc_final: 0.7121 (m-80) REVERT: I 130 LYS cc_start: 0.8604 (mmmt) cc_final: 0.8401 (mmmt) REVERT: I 139 GLU cc_start: 0.8653 (tp30) cc_final: 0.7476 (pt0) REVERT: I 146 SER cc_start: 0.8129 (m) cc_final: 0.7836 (p) REVERT: I 154 GLU cc_start: 0.8317 (pt0) cc_final: 0.7702 (tt0) REVERT: I 161 TYR cc_start: 0.8509 (p90) cc_final: 0.8282 (p90) REVERT: J 14 ASP cc_start: 0.7717 (t0) cc_final: 0.7203 (t0) REVERT: J 15 PHE cc_start: 0.7652 (m-10) cc_final: 0.7388 (m-80) REVERT: J 28 LEU cc_start: 0.8215 (OUTLIER) cc_final: 0.7940 (mt) REVERT: J 30 GLN cc_start: 0.8371 (mm110) cc_final: 0.8126 (pp30) REVERT: J 31 ASN cc_start: 0.8629 (p0) cc_final: 0.7416 (t0) REVERT: J 35 GLN cc_start: 0.7925 (mt0) cc_final: 0.7233 (mt0) REVERT: J 45 ILE cc_start: 0.8282 (mt) cc_final: 0.7788 (tt) REVERT: J 57 LYS cc_start: 0.8802 (mmtp) cc_final: 0.8294 (mmtt) REVERT: J 79 HIS cc_start: 0.8165 (OUTLIER) cc_final: 0.7179 (t-90) REVERT: J 91 ILE cc_start: 0.9176 (tt) cc_final: 0.8950 (tp) REVERT: J 127 ILE cc_start: 0.8634 (mp) cc_final: 0.7777 (mt) REVERT: J 128 GLU cc_start: 0.7779 (mm-30) cc_final: 0.7439 (mm-30) REVERT: J 149 GLU cc_start: 0.7685 (mp0) cc_final: 0.7349 (mp0) REVERT: J 161 TYR cc_start: 0.8560 (p90) cc_final: 0.7835 (p90) REVERT: K 2 PHE cc_start: 0.7535 (m-80) cc_final: 0.6010 (t80) REVERT: K 5 ASP cc_start: 0.7903 (p0) cc_final: 0.7631 (t70) REVERT: K 34 PHE cc_start: 0.8878 (m-80) cc_final: 0.8588 (m-80) REVERT: K 37 LYS cc_start: 0.7550 (tttt) cc_final: 0.7140 (ptmm) REVERT: K 47 GLU cc_start: 0.7905 (mt-10) cc_final: 0.7655 (tt0) REVERT: K 77 GLU cc_start: 0.7094 (pm20) cc_final: 0.6771 (mp0) REVERT: K 103 LYS cc_start: 0.8505 (mmtp) cc_final: 0.8039 (mmtt) REVERT: K 109 LYS cc_start: 0.8394 (mmtp) cc_final: 0.8151 (mmtp) REVERT: K 116 TYR cc_start: 0.8207 (m-10) cc_final: 0.7967 (m-10) REVERT: K 119 ASP cc_start: 0.7881 (t0) cc_final: 0.7564 (t70) REVERT: K 161 TYR cc_start: 0.8395 (p90) cc_final: 0.8062 (p90) REVERT: K 163 GLU cc_start: 0.7496 (mm-30) cc_final: 0.7170 (mm-30) REVERT: L 1 MET cc_start: 0.8633 (tpp) cc_final: 0.8387 (tpt) REVERT: L 28 LEU cc_start: 0.8804 (mm) cc_final: 0.8511 (mp) REVERT: L 34 PHE cc_start: 0.9085 (m-80) cc_final: 0.8458 (m-80) REVERT: L 35 GLN cc_start: 0.8671 (mt0) cc_final: 0.8430 (mt0) REVERT: L 57 LYS cc_start: 0.9046 (mmtp) cc_final: 0.8741 (mmmt) REVERT: M 4 ASP cc_start: 0.8206 (m-30) cc_final: 0.7660 (p0) REVERT: M 24 GLU cc_start: 0.8059 (pt0) cc_final: 0.7831 (pt0) REVERT: M 30 GLN cc_start: 0.8143 (mm110) cc_final: 0.7941 (pp30) REVERT: M 48 LYS cc_start: 0.8498 (OUTLIER) cc_final: 0.7310 (ttmt) REVERT: M 75 ASN cc_start: 0.8712 (OUTLIER) cc_final: 0.8338 (t0) REVERT: M 77 GLU cc_start: 0.8312 (mp0) cc_final: 0.8088 (mp0) REVERT: M 80 ASP cc_start: 0.7985 (p0) cc_final: 0.7770 (p0) REVERT: M 83 GLN cc_start: 0.8941 (tp-100) cc_final: 0.8628 (tp-100) REVERT: M 126 GLU cc_start: 0.8278 (pp20) cc_final: 0.7712 (pp20) REVERT: M 128 GLU cc_start: 0.7479 (pm20) cc_final: 0.6855 (pm20) REVERT: M 130 LYS cc_start: 0.8730 (mmmm) cc_final: 0.8431 (mmmt) REVERT: M 139 GLU cc_start: 0.8710 (mm-30) cc_final: 0.8350 (tp30) REVERT: M 146 SER cc_start: 0.8031 (m) cc_final: 0.7496 (p) REVERT: M 154 GLU cc_start: 0.7966 (tt0) cc_final: 0.7665 (pt0) REVERT: N 24 GLU cc_start: 0.7957 (pt0) cc_final: 0.7306 (pt0) REVERT: N 31 ASN cc_start: 0.8708 (p0) cc_final: 0.7958 (t0) REVERT: N 37 LYS cc_start: 0.7835 (tttt) cc_final: 0.7444 (tttm) REVERT: N 91 ILE cc_start: 0.9135 (mt) cc_final: 0.8888 (mt) REVERT: N 109 LYS cc_start: 0.9083 (mmtt) cc_final: 0.8704 (mmtt) REVERT: N 114 ARG cc_start: 0.8369 (mtm180) cc_final: 0.7902 (mtm180) REVERT: N 116 TYR cc_start: 0.7911 (m-10) cc_final: 0.7562 (m-10) REVERT: N 143 ASP cc_start: 0.7394 (p0) cc_final: 0.6964 (p0) REVERT: N 160 ASP cc_start: 0.8658 (m-30) cc_final: 0.8146 (m-30) REVERT: O 4 ASP cc_start: 0.8550 (m-30) cc_final: 0.8157 (p0) REVERT: O 11 GLU cc_start: 0.8473 (tp30) cc_final: 0.8116 (tp30) REVERT: O 14 ASP cc_start: 0.8042 (t0) cc_final: 0.7625 (t0) REVERT: O 27 TYR cc_start: 0.8888 (t80) cc_final: 0.8669 (t80) REVERT: O 54 MET cc_start: 0.7193 (tpp) cc_final: 0.6962 (mmt) REVERT: O 77 GLU cc_start: 0.8768 (mp0) cc_final: 0.8449 (mp0) REVERT: O 83 GLN cc_start: 0.8438 (tm-30) cc_final: 0.8006 (tm-30) REVERT: O 116 TYR cc_start: 0.8990 (m-10) cc_final: 0.8451 (m-10) REVERT: O 119 ASP cc_start: 0.7895 (t0) cc_final: 0.7368 (t70) REVERT: O 160 ASP cc_start: 0.8426 (m-30) cc_final: 0.7882 (m-30) REVERT: P 8 ARG cc_start: 0.8367 (ptp-110) cc_final: 0.7944 (ptm160) REVERT: P 15 PHE cc_start: 0.7730 (m-10) cc_final: 0.7522 (m-10) REVERT: P 21 PHE cc_start: 0.8819 (p90) cc_final: 0.8608 (p90) REVERT: P 24 GLU cc_start: 0.8283 (pp20) cc_final: 0.8030 (tm-30) REVERT: P 76 ASP cc_start: 0.8382 (p0) cc_final: 0.7815 (p0) REVERT: P 98 GLU cc_start: 0.8456 (tp30) cc_final: 0.8233 (tp30) REVERT: P 112 ILE cc_start: 0.8843 (mt) cc_final: 0.8324 (tt) REVERT: P 119 ASP cc_start: 0.8262 (t0) cc_final: 0.7663 (t70) REVERT: P 121 LYS cc_start: 0.8398 (pttp) cc_final: 0.8036 (ptpp) REVERT: P 126 GLU cc_start: 0.8030 (pp20) cc_final: 0.7660 (pp20) REVERT: P 128 GLU cc_start: 0.7545 (pm20) cc_final: 0.7027 (pm20) REVERT: P 132 LEU cc_start: 0.8286 (mp) cc_final: 0.7948 (tp) REVERT: Q 11 GLU cc_start: 0.8169 (mp0) cc_final: 0.7940 (mp0) REVERT: Q 47 GLU cc_start: 0.7770 (mt-10) cc_final: 0.7510 (mt-10) REVERT: Q 77 GLU cc_start: 0.8452 (mp0) cc_final: 0.8241 (mp0) REVERT: Q 109 LYS cc_start: 0.8804 (mmtp) cc_final: 0.8529 (mmtp) REVERT: Q 145 ASP cc_start: 0.7908 (OUTLIER) cc_final: 0.7637 (m-30) REVERT: Q 154 GLU cc_start: 0.8177 (tt0) cc_final: 0.7963 (tt0) REVERT: Q 159 LEU cc_start: 0.8973 (pp) cc_final: 0.8752 (pt) REVERT: Q 160 ASP cc_start: 0.8051 (m-30) cc_final: 0.7113 (m-30) outliers start: 221 outliers final: 163 residues processed: 1154 average time/residue: 0.3794 time to fit residues: 674.3820 Evaluate side-chains 1121 residues out of total 2466 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 179 poor density : 942 time to evaluate : 2.755 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 23 VAL Chi-restraints excluded: chain A residue 33 THR Chi-restraints excluded: chain A residue 39 THR Chi-restraints excluded: chain A residue 51 VAL Chi-restraints excluded: chain A residue 58 ILE Chi-restraints excluded: chain A residue 72 THR Chi-restraints excluded: chain A residue 99 ILE Chi-restraints excluded: chain A residue 126 GLU Chi-restraints excluded: chain A residue 142 LEU Chi-restraints excluded: chain A residue 143 ASP Chi-restraints excluded: chain R residue 23 VAL Chi-restraints excluded: chain R residue 39 THR Chi-restraints excluded: chain R residue 51 VAL Chi-restraints excluded: chain R residue 55 ASN Chi-restraints excluded: chain R residue 65 THR Chi-restraints excluded: chain R residue 71 VAL Chi-restraints excluded: chain R residue 72 THR Chi-restraints excluded: chain R residue 110 SER Chi-restraints excluded: chain R residue 128 GLU Chi-restraints excluded: chain R residue 136 ASN Chi-restraints excluded: chain C residue 4 ASP Chi-restraints excluded: chain C residue 14 ASP Chi-restraints excluded: chain C residue 19 ASN Chi-restraints excluded: chain C residue 23 VAL Chi-restraints excluded: chain C residue 46 VAL Chi-restraints excluded: chain C residue 51 VAL Chi-restraints excluded: chain C residue 65 THR Chi-restraints excluded: chain C residue 70 THR Chi-restraints excluded: chain C residue 110 SER Chi-restraints excluded: chain C residue 113 VAL Chi-restraints excluded: chain C residue 123 VAL Chi-restraints excluded: chain C residue 124 THR Chi-restraints excluded: chain C residue 142 LEU Chi-restraints excluded: chain B residue 17 ARG Chi-restraints excluded: chain B residue 19 ASN Chi-restraints excluded: chain B residue 23 VAL Chi-restraints excluded: chain B residue 28 LEU Chi-restraints excluded: chain B residue 65 THR Chi-restraints excluded: chain B residue 72 THR Chi-restraints excluded: chain B residue 73 VAL Chi-restraints excluded: chain B residue 110 SER Chi-restraints excluded: chain B residue 113 VAL Chi-restraints excluded: chain B residue 137 VAL Chi-restraints excluded: chain B residue 141 GLN Chi-restraints excluded: chain B residue 145 ASP Chi-restraints excluded: chain D residue 7 THR Chi-restraints excluded: chain D residue 19 ASN Chi-restraints excluded: chain D residue 23 VAL Chi-restraints excluded: chain D residue 24 GLU Chi-restraints excluded: chain D residue 33 THR Chi-restraints excluded: chain D residue 39 THR Chi-restraints excluded: chain D residue 72 THR Chi-restraints excluded: chain D residue 73 VAL Chi-restraints excluded: chain D residue 110 SER Chi-restraints excluded: chain D residue 142 LEU Chi-restraints excluded: chain D residue 149 GLU Chi-restraints excluded: chain D residue 152 THR Chi-restraints excluded: chain E residue 23 VAL Chi-restraints excluded: chain E residue 46 VAL Chi-restraints excluded: chain E residue 65 THR Chi-restraints excluded: chain E residue 70 THR Chi-restraints excluded: chain E residue 113 VAL Chi-restraints excluded: chain E residue 136 ASN Chi-restraints excluded: chain F residue 19 ASN Chi-restraints excluded: chain F residue 39 THR Chi-restraints excluded: chain F residue 58 ILE Chi-restraints excluded: chain F residue 65 THR Chi-restraints excluded: chain F residue 72 THR Chi-restraints excluded: chain F residue 73 VAL Chi-restraints excluded: chain F residue 110 SER Chi-restraints excluded: chain F residue 152 THR Chi-restraints excluded: chain G residue 19 ASN Chi-restraints excluded: chain G residue 22 GLN Chi-restraints excluded: chain G residue 23 VAL Chi-restraints excluded: chain G residue 33 THR Chi-restraints excluded: chain G residue 39 THR Chi-restraints excluded: chain G residue 63 ASP Chi-restraints excluded: chain G residue 68 ASP Chi-restraints excluded: chain G residue 113 VAL Chi-restraints excluded: chain G residue 124 THR Chi-restraints excluded: chain G residue 152 THR Chi-restraints excluded: chain H residue 3 VAL Chi-restraints excluded: chain H residue 17 ARG Chi-restraints excluded: chain H residue 19 ASN Chi-restraints excluded: chain H residue 23 VAL Chi-restraints excluded: chain H residue 39 THR Chi-restraints excluded: chain H residue 46 VAL Chi-restraints excluded: chain H residue 58 ILE Chi-restraints excluded: chain H residue 65 THR Chi-restraints excluded: chain H residue 70 THR Chi-restraints excluded: chain H residue 110 SER Chi-restraints excluded: chain H residue 113 VAL Chi-restraints excluded: chain H residue 122 THR Chi-restraints excluded: chain H residue 124 THR Chi-restraints excluded: chain H residue 140 LEU Chi-restraints excluded: chain H residue 142 LEU Chi-restraints excluded: chain H residue 148 ASN Chi-restraints excluded: chain H residue 155 VAL Chi-restraints excluded: chain I residue 19 ASN Chi-restraints excluded: chain I residue 51 VAL Chi-restraints excluded: chain I residue 65 THR Chi-restraints excluded: chain I residue 70 THR Chi-restraints excluded: chain I residue 72 THR Chi-restraints excluded: chain I residue 113 VAL Chi-restraints excluded: chain I residue 151 GLN Chi-restraints excluded: chain J residue 19 ASN Chi-restraints excluded: chain J residue 23 VAL Chi-restraints excluded: chain J residue 28 LEU Chi-restraints excluded: chain J residue 46 VAL Chi-restraints excluded: chain J residue 70 THR Chi-restraints excluded: chain J residue 79 HIS Chi-restraints excluded: chain J residue 90 SER Chi-restraints excluded: chain J residue 99 ILE Chi-restraints excluded: chain J residue 112 ILE Chi-restraints excluded: chain J residue 124 THR Chi-restraints excluded: chain J residue 152 THR Chi-restraints excluded: chain J residue 155 VAL Chi-restraints excluded: chain K residue 23 VAL Chi-restraints excluded: chain K residue 33 THR Chi-restraints excluded: chain K residue 39 THR Chi-restraints excluded: chain K residue 45 ILE Chi-restraints excluded: chain K residue 65 THR Chi-restraints excluded: chain K residue 70 THR Chi-restraints excluded: chain K residue 72 THR Chi-restraints excluded: chain K residue 113 VAL Chi-restraints excluded: chain K residue 122 THR Chi-restraints excluded: chain K residue 123 VAL Chi-restraints excluded: chain K residue 142 LEU Chi-restraints excluded: chain K residue 145 ASP Chi-restraints excluded: chain K residue 152 THR Chi-restraints excluded: chain L residue 19 ASN Chi-restraints excluded: chain L residue 23 VAL Chi-restraints excluded: chain L residue 51 VAL Chi-restraints excluded: chain L residue 65 THR Chi-restraints excluded: chain L residue 72 THR Chi-restraints excluded: chain L residue 124 THR Chi-restraints excluded: chain M residue 19 ASN Chi-restraints excluded: chain M residue 48 LYS Chi-restraints excluded: chain M residue 51 VAL Chi-restraints excluded: chain M residue 65 THR Chi-restraints excluded: chain M residue 75 ASN Chi-restraints excluded: chain M residue 79 HIS Chi-restraints excluded: chain M residue 113 VAL Chi-restraints excluded: chain M residue 142 LEU Chi-restraints excluded: chain M residue 150 ILE Chi-restraints excluded: chain N residue 45 ILE Chi-restraints excluded: chain N residue 51 VAL Chi-restraints excluded: chain N residue 70 THR Chi-restraints excluded: chain N residue 113 VAL Chi-restraints excluded: chain O residue 23 VAL Chi-restraints excluded: chain O residue 33 THR Chi-restraints excluded: chain O residue 39 THR Chi-restraints excluded: chain O residue 63 ASP Chi-restraints excluded: chain O residue 65 THR Chi-restraints excluded: chain O residue 72 THR Chi-restraints excluded: chain O residue 73 VAL Chi-restraints excluded: chain O residue 99 ILE Chi-restraints excluded: chain O residue 145 ASP Chi-restraints excluded: chain O residue 150 ILE Chi-restraints excluded: chain P residue 19 ASN Chi-restraints excluded: chain P residue 22 GLN Chi-restraints excluded: chain P residue 23 VAL Chi-restraints excluded: chain P residue 39 THR Chi-restraints excluded: chain P residue 65 THR Chi-restraints excluded: chain P residue 70 THR Chi-restraints excluded: chain P residue 72 THR Chi-restraints excluded: chain P residue 124 THR Chi-restraints excluded: chain P residue 142 LEU Chi-restraints excluded: chain Q residue 23 VAL Chi-restraints excluded: chain Q residue 39 THR Chi-restraints excluded: chain Q residue 70 THR Chi-restraints excluded: chain Q residue 72 THR Chi-restraints excluded: chain Q residue 73 VAL Chi-restraints excluded: chain Q residue 76 ASP Chi-restraints excluded: chain Q residue 90 SER Chi-restraints excluded: chain Q residue 123 VAL Chi-restraints excluded: chain Q residue 124 THR Chi-restraints excluded: chain Q residue 145 ASP Chi-restraints excluded: chain Q residue 152 THR Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 288 random chunks: chunk 231 optimal weight: 4.9990 chunk 158 optimal weight: 20.0000 chunk 4 optimal weight: 30.0000 chunk 207 optimal weight: 9.9990 chunk 114 optimal weight: 5.9990 chunk 237 optimal weight: 6.9990 chunk 192 optimal weight: 0.0570 chunk 0 optimal weight: 30.0000 chunk 142 optimal weight: 20.0000 chunk 249 optimal weight: 6.9990 chunk 70 optimal weight: 20.0000 overall best weight: 5.0106 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 151 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 75 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 97 ASN C 148 ASN ** B 75 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 97 ASN B 147 ASN ** D 75 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 89 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 75 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 141 GLN ** G 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 75 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 148 ASN H 22 GLN ** H 75 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 75 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 147 ASN ** J 75 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 22 GLN ** K 75 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 75 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 75 ASN N 83 GLN Q 19 ASN Total number of N/Q/H flips: 12 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8001 moved from start: 1.0284 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.045 23994 Z= 0.237 Angle : 0.584 8.376 32562 Z= 0.305 Chirality : 0.047 0.200 3510 Planarity : 0.004 0.034 4284 Dihedral : 6.974 88.508 3132 Min Nonbonded Distance : 2.110 Molprobity Statistics. All-atom Clashscore : 15.39 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.97 % Favored : 96.03 % Rotamer: Outliers : 9.53 % Allowed : 22.79 % Favored : 67.68 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.48 (0.15), residues: 2898 helix: -1.84 (0.26), residues: 306 sheet: -0.18 (0.18), residues: 864 loop : -1.25 (0.14), residues: 1728 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.001 TRP I 88 HIS 0.002 0.001 HIS E 79 PHE 0.022 0.001 PHE O 21 TYR 0.020 0.002 TYR C 107 ARG 0.005 0.001 ARG J 64 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5796 Ramachandran restraints generated. 2898 Oldfield, 0 Emsley, 2898 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5796 Ramachandran restraints generated. 2898 Oldfield, 0 Emsley, 2898 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1224 residues out of total 2466 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 235 poor density : 989 time to evaluate : 2.741 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 14 ASP cc_start: 0.6876 (t70) cc_final: 0.6435 (t70) REVERT: A 24 GLU cc_start: 0.7894 (pt0) cc_final: 0.7193 (pt0) REVERT: A 54 MET cc_start: 0.8190 (mmm) cc_final: 0.7654 (tpp) REVERT: A 57 LYS cc_start: 0.8454 (mmtp) cc_final: 0.7717 (mmtt) REVERT: A 103 LYS cc_start: 0.8720 (mttp) cc_final: 0.7923 (mtmm) REVERT: A 106 GLU cc_start: 0.8032 (mm-30) cc_final: 0.7560 (mp0) REVERT: A 112 ILE cc_start: 0.8334 (mt) cc_final: 0.7707 (tt) REVERT: A 119 ASP cc_start: 0.8201 (t0) cc_final: 0.7595 (t0) REVERT: A 125 LYS cc_start: 0.8023 (tptt) cc_final: 0.7658 (tptm) REVERT: A 128 GLU cc_start: 0.8714 (mt-10) cc_final: 0.8512 (mt-10) REVERT: A 130 LYS cc_start: 0.8522 (mmtp) cc_final: 0.8210 (mmmt) REVERT: R 2 PHE cc_start: 0.8135 (m-80) cc_final: 0.7348 (m-10) REVERT: R 5 ASP cc_start: 0.7758 (t0) cc_final: 0.7346 (t70) REVERT: R 31 ASN cc_start: 0.8638 (p0) cc_final: 0.8183 (t0) REVERT: R 34 PHE cc_start: 0.8765 (m-10) cc_final: 0.8556 (m-10) REVERT: R 74 MET cc_start: 0.8602 (mtm) cc_final: 0.8126 (mtm) REVERT: R 76 ASP cc_start: 0.8624 (p0) cc_final: 0.8382 (p0) REVERT: R 103 LYS cc_start: 0.8876 (mttp) cc_final: 0.8490 (tptp) REVERT: R 114 ARG cc_start: 0.8246 (ptt-90) cc_final: 0.7881 (mtm180) REVERT: R 119 ASP cc_start: 0.8195 (t0) cc_final: 0.7641 (t70) REVERT: R 128 GLU cc_start: 0.7412 (OUTLIER) cc_final: 0.7200 (tm-30) REVERT: C 11 GLU cc_start: 0.8716 (mp0) cc_final: 0.8514 (pm20) REVERT: C 24 GLU cc_start: 0.8312 (pp20) cc_final: 0.7898 (tm-30) REVERT: C 47 GLU cc_start: 0.7781 (mt-10) cc_final: 0.7393 (tt0) REVERT: C 57 LYS cc_start: 0.8911 (mmtp) cc_final: 0.8603 (mmmt) REVERT: C 77 GLU cc_start: 0.8445 (pm20) cc_final: 0.7930 (mp0) REVERT: C 103 LYS cc_start: 0.8706 (mmtm) cc_final: 0.8439 (mtmm) REVERT: C 109 LYS cc_start: 0.9066 (mmtt) cc_final: 0.8723 (mmmt) REVERT: C 112 ILE cc_start: 0.8570 (mt) cc_final: 0.7885 (tt) REVERT: C 114 ARG cc_start: 0.8506 (mtm180) cc_final: 0.8051 (mpp80) REVERT: C 146 SER cc_start: 0.7755 (m) cc_final: 0.7547 (p) REVERT: C 151 GLN cc_start: 0.8378 (tt0) cc_final: 0.7952 (tt0) REVERT: C 160 ASP cc_start: 0.7999 (m-30) cc_final: 0.7672 (m-30) REVERT: B 2 PHE cc_start: 0.8076 (m-80) cc_final: 0.7867 (m-80) REVERT: B 17 ARG cc_start: 0.8390 (OUTLIER) cc_final: 0.7276 (mpp80) REVERT: B 24 GLU cc_start: 0.8019 (tm-30) cc_final: 0.7623 (tm-30) REVERT: B 28 LEU cc_start: 0.8957 (mm) cc_final: 0.8726 (mp) REVERT: B 31 ASN cc_start: 0.8322 (p0) cc_final: 0.8057 (t0) REVERT: B 34 PHE cc_start: 0.8541 (m-80) cc_final: 0.7963 (m-10) REVERT: B 37 LYS cc_start: 0.8377 (tttt) cc_final: 0.8158 (tttp) REVERT: B 83 GLN cc_start: 0.8737 (tp40) cc_final: 0.7872 (tp-100) REVERT: B 106 GLU cc_start: 0.8395 (pp20) cc_final: 0.7371 (tp30) REVERT: B 109 LYS cc_start: 0.9033 (mmtp) cc_final: 0.8814 (mmtp) REVERT: B 112 ILE cc_start: 0.8806 (mt) cc_final: 0.8216 (tt) REVERT: B 114 ARG cc_start: 0.8557 (ptt180) cc_final: 0.8305 (ptp-170) REVERT: B 139 GLU cc_start: 0.8619 (tp30) cc_final: 0.7314 (pt0) REVERT: B 141 GLN cc_start: 0.8667 (OUTLIER) cc_final: 0.7883 (mm-40) REVERT: D 1 MET cc_start: 0.8071 (tpp) cc_final: 0.7829 (tpp) REVERT: D 2 PHE cc_start: 0.8226 (m-80) cc_final: 0.8022 (m-80) REVERT: D 7 THR cc_start: 0.8626 (OUTLIER) cc_final: 0.8256 (p) REVERT: D 24 GLU cc_start: 0.7770 (OUTLIER) cc_final: 0.7184 (tm-30) REVERT: D 28 LEU cc_start: 0.9024 (OUTLIER) cc_final: 0.8777 (mm) REVERT: D 30 GLN cc_start: 0.8292 (mm110) cc_final: 0.7762 (pp30) REVERT: D 31 ASN cc_start: 0.8657 (p0) cc_final: 0.7888 (t0) REVERT: D 75 ASN cc_start: 0.8455 (OUTLIER) cc_final: 0.7723 (t0) REVERT: D 83 GLN cc_start: 0.9163 (tp-100) cc_final: 0.8444 (tp-100) REVERT: D 116 TYR cc_start: 0.8735 (m-10) cc_final: 0.8519 (m-10) REVERT: D 128 GLU cc_start: 0.7599 (tp30) cc_final: 0.7254 (tp30) REVERT: D 129 ILE cc_start: 0.8529 (mp) cc_final: 0.7807 (mt) REVERT: D 130 LYS cc_start: 0.8423 (mmmm) cc_final: 0.7462 (mmmt) REVERT: D 136 ASN cc_start: 0.7655 (OUTLIER) cc_final: 0.7132 (p0) REVERT: D 148 ASN cc_start: 0.7599 (m-40) cc_final: 0.7332 (m110) REVERT: D 163 GLU cc_start: 0.8344 (mm-30) cc_final: 0.8097 (mm-30) REVERT: E 2 PHE cc_start: 0.8246 (m-80) cc_final: 0.5668 (t80) REVERT: E 24 GLU cc_start: 0.8231 (pp20) cc_final: 0.7788 (pp20) REVERT: E 30 GLN cc_start: 0.8619 (mm110) cc_final: 0.7387 (tp40) REVERT: E 31 ASN cc_start: 0.8370 (p0) cc_final: 0.7560 (t0) REVERT: E 48 LYS cc_start: 0.8775 (ttpt) cc_final: 0.8495 (ttpt) REVERT: E 77 GLU cc_start: 0.8245 (mp0) cc_final: 0.8012 (mp0) REVERT: E 83 GLN cc_start: 0.8725 (tp40) cc_final: 0.8243 (tm-30) REVERT: E 87 ASP cc_start: 0.8842 (t0) cc_final: 0.8580 (t0) REVERT: E 90 SER cc_start: 0.8649 (t) cc_final: 0.8158 (p) REVERT: E 98 GLU cc_start: 0.8183 (tp30) cc_final: 0.7961 (tp30) REVERT: E 112 ILE cc_start: 0.7998 (mt) cc_final: 0.7557 (mt) REVERT: E 142 LEU cc_start: 0.6708 (pt) cc_final: 0.6356 (pt) REVERT: E 160 ASP cc_start: 0.8562 (m-30) cc_final: 0.8289 (m-30) REVERT: E 161 TYR cc_start: 0.8781 (p90) cc_final: 0.8177 (p90) REVERT: F 1 MET cc_start: 0.8543 (tpp) cc_final: 0.8180 (tpp) REVERT: F 20 LEU cc_start: 0.8462 (mp) cc_final: 0.8227 (mp) REVERT: F 22 GLN cc_start: 0.8096 (tp40) cc_final: 0.7789 (tt0) REVERT: F 24 GLU cc_start: 0.7817 (tm-30) cc_final: 0.6977 (tm-30) REVERT: F 30 GLN cc_start: 0.8455 (mm110) cc_final: 0.7952 (tm-30) REVERT: F 36 CYS cc_start: 0.8383 (t) cc_final: 0.8002 (t) REVERT: F 47 GLU cc_start: 0.3249 (pt0) cc_final: 0.2977 (pt0) REVERT: F 54 MET cc_start: 0.8349 (mmm) cc_final: 0.7839 (mmt) REVERT: F 70 THR cc_start: 0.8750 (p) cc_final: 0.8488 (t) REVERT: F 112 ILE cc_start: 0.8762 (mt) cc_final: 0.8385 (tt) REVERT: F 135 THR cc_start: 0.8332 (m) cc_final: 0.7968 (p) REVERT: F 137 VAL cc_start: 0.8751 (t) cc_final: 0.8505 (p) REVERT: F 139 GLU cc_start: 0.8488 (tp30) cc_final: 0.7056 (pt0) REVERT: F 154 GLU cc_start: 0.8219 (pt0) cc_final: 0.7623 (tt0) REVERT: G 5 ASP cc_start: 0.7566 (p0) cc_final: 0.7171 (p0) REVERT: G 28 LEU cc_start: 0.8691 (OUTLIER) cc_final: 0.8340 (mp) REVERT: G 35 GLN cc_start: 0.7988 (mt0) cc_final: 0.7431 (mt0) REVERT: G 49 ILE cc_start: 0.8885 (mt) cc_final: 0.8607 (mt) REVERT: G 54 MET cc_start: 0.7619 (mmm) cc_final: 0.7326 (tpp) REVERT: G 74 MET cc_start: 0.8456 (mtm) cc_final: 0.8077 (mtm) REVERT: G 103 LYS cc_start: 0.8525 (mmtp) cc_final: 0.8095 (mtmm) REVERT: G 112 ILE cc_start: 0.8578 (mt) cc_final: 0.7878 (tt) REVERT: G 130 LYS cc_start: 0.8572 (mmtp) cc_final: 0.8161 (mmmm) REVERT: G 143 ASP cc_start: 0.8687 (t70) cc_final: 0.8337 (t70) REVERT: G 161 TYR cc_start: 0.8671 (p90) cc_final: 0.8318 (p90) REVERT: H 2 PHE cc_start: 0.8031 (m-80) cc_final: 0.6518 (t80) REVERT: H 48 LYS cc_start: 0.8897 (ttpt) cc_final: 0.8611 (ttpt) REVERT: H 74 MET cc_start: 0.8475 (mtt) cc_final: 0.8089 (mtm) REVERT: H 91 ILE cc_start: 0.9490 (tt) cc_final: 0.8916 (tp) REVERT: H 103 LYS cc_start: 0.8514 (mmmt) cc_final: 0.8269 (mmpt) REVERT: H 106 GLU cc_start: 0.8641 (tt0) cc_final: 0.8324 (tt0) REVERT: H 128 GLU cc_start: 0.7474 (tp30) cc_final: 0.7087 (tp30) REVERT: H 130 LYS cc_start: 0.8699 (mtpp) cc_final: 0.8250 (mmmm) REVERT: H 137 VAL cc_start: 0.8581 (t) cc_final: 0.8370 (p) REVERT: H 140 LEU cc_start: 0.8129 (OUTLIER) cc_final: 0.7801 (mt) REVERT: I 1 MET cc_start: 0.8118 (tpp) cc_final: 0.7682 (tpp) REVERT: I 20 LEU cc_start: 0.7687 (mt) cc_final: 0.7373 (mp) REVERT: I 22 GLN cc_start: 0.7776 (mt0) cc_final: 0.7143 (mt0) REVERT: I 24 GLU cc_start: 0.8007 (pt0) cc_final: 0.7789 (pt0) REVERT: I 30 GLN cc_start: 0.8479 (mm110) cc_final: 0.8009 (tm-30) REVERT: I 70 THR cc_start: 0.7875 (OUTLIER) cc_final: 0.7545 (t) REVERT: I 116 TYR cc_start: 0.8249 (m-80) cc_final: 0.7285 (m-80) REVERT: I 130 LYS cc_start: 0.8572 (mmmt) cc_final: 0.8338 (mmmt) REVERT: I 146 SER cc_start: 0.8277 (m) cc_final: 0.8063 (p) REVERT: I 154 GLU cc_start: 0.8312 (pt0) cc_final: 0.7721 (tt0) REVERT: J 8 ARG cc_start: 0.8286 (mtm-85) cc_final: 0.7969 (ptp-110) REVERT: J 14 ASP cc_start: 0.7734 (t0) cc_final: 0.7225 (t0) REVERT: J 15 PHE cc_start: 0.7601 (m-10) cc_final: 0.7377 (m-80) REVERT: J 28 LEU cc_start: 0.8328 (OUTLIER) cc_final: 0.8060 (mt) REVERT: J 30 GLN cc_start: 0.8548 (mm110) cc_final: 0.8242 (pp30) REVERT: J 31 ASN cc_start: 0.8654 (p0) cc_final: 0.7588 (t0) REVERT: J 35 GLN cc_start: 0.8000 (mt0) cc_final: 0.7382 (mt0) REVERT: J 45 ILE cc_start: 0.8341 (mt) cc_final: 0.7887 (tt) REVERT: J 79 HIS cc_start: 0.8155 (OUTLIER) cc_final: 0.7492 (t-90) REVERT: J 91 ILE cc_start: 0.9181 (tt) cc_final: 0.8958 (tp) REVERT: J 139 GLU cc_start: 0.8589 (tp30) cc_final: 0.7439 (pt0) REVERT: J 145 ASP cc_start: 0.8885 (t0) cc_final: 0.8445 (m-30) REVERT: J 149 GLU cc_start: 0.7523 (mp0) cc_final: 0.7220 (mp0) REVERT: K 4 ASP cc_start: 0.8236 (m-30) cc_final: 0.7954 (m-30) REVERT: K 37 LYS cc_start: 0.7613 (tttt) cc_final: 0.7185 (ptmm) REVERT: K 106 GLU cc_start: 0.8621 (tt0) cc_final: 0.8281 (mt-10) REVERT: K 109 LYS cc_start: 0.8416 (mmtp) cc_final: 0.8135 (mmtp) REVERT: K 116 TYR cc_start: 0.8424 (m-10) cc_final: 0.8186 (m-10) REVERT: K 119 ASP cc_start: 0.7804 (t0) cc_final: 0.7363 (t70) REVERT: K 121 LYS cc_start: 0.8381 (pttp) cc_final: 0.8003 (pptt) REVERT: K 143 ASP cc_start: 0.6999 (p0) cc_final: 0.5952 (p0) REVERT: K 146 SER cc_start: 0.8015 (m) cc_final: 0.6894 (p) REVERT: K 161 TYR cc_start: 0.8456 (p90) cc_final: 0.8145 (p90) REVERT: K 163 GLU cc_start: 0.7489 (mm-30) cc_final: 0.7262 (mm-30) REVERT: L 28 LEU cc_start: 0.8962 (mm) cc_final: 0.8693 (mp) REVERT: L 35 GLN cc_start: 0.8708 (mt0) cc_final: 0.8441 (mt0) REVERT: L 37 LYS cc_start: 0.8672 (tttp) cc_final: 0.8383 (tttp) REVERT: L 57 LYS cc_start: 0.9055 (mmtp) cc_final: 0.8762 (mmmt) REVERT: L 106 GLU cc_start: 0.8507 (mt-10) cc_final: 0.8249 (tp30) REVERT: M 2 PHE cc_start: 0.8443 (m-10) cc_final: 0.7997 (m-10) REVERT: M 4 ASP cc_start: 0.8389 (m-30) cc_final: 0.7943 (p0) REVERT: M 24 GLU cc_start: 0.8079 (pt0) cc_final: 0.7846 (pt0) REVERT: M 57 LYS cc_start: 0.8941 (mmmm) cc_final: 0.8691 (mmmt) REVERT: M 77 GLU cc_start: 0.8369 (mp0) cc_final: 0.8084 (mp0) REVERT: M 80 ASP cc_start: 0.8046 (p0) cc_final: 0.7650 (p0) REVERT: M 83 GLN cc_start: 0.8939 (tp-100) cc_final: 0.8711 (tp-100) REVERT: M 126 GLU cc_start: 0.8286 (pp20) cc_final: 0.7719 (pp20) REVERT: M 128 GLU cc_start: 0.7523 (pm20) cc_final: 0.6819 (pm20) REVERT: M 130 LYS cc_start: 0.8758 (mmmm) cc_final: 0.8453 (mmmt) REVERT: M 139 GLU cc_start: 0.8673 (mm-30) cc_final: 0.8343 (tp30) REVERT: M 143 ASP cc_start: 0.7859 (t0) cc_final: 0.7645 (t70) REVERT: M 146 SER cc_start: 0.8340 (m) cc_final: 0.7847 (p) REVERT: M 154 GLU cc_start: 0.7995 (tt0) cc_final: 0.7720 (pt0) REVERT: N 4 ASP cc_start: 0.7178 (p0) cc_final: 0.6673 (m-30) REVERT: N 5 ASP cc_start: 0.8218 (t0) cc_final: 0.7826 (t0) REVERT: N 24 GLU cc_start: 0.7880 (pt0) cc_final: 0.7388 (pt0) REVERT: N 31 ASN cc_start: 0.8798 (p0) cc_final: 0.8196 (t0) REVERT: N 91 ILE cc_start: 0.9211 (mt) cc_final: 0.8856 (mm) REVERT: N 103 LYS cc_start: 0.8582 (tppt) cc_final: 0.8271 (tppt) REVERT: N 109 LYS cc_start: 0.9047 (mmtt) cc_final: 0.8598 (mmtt) REVERT: N 112 ILE cc_start: 0.8689 (mt) cc_final: 0.8066 (tt) REVERT: N 139 GLU cc_start: 0.8403 (mm-30) cc_final: 0.7887 (mm-30) REVERT: N 143 ASP cc_start: 0.7484 (p0) cc_final: 0.6998 (p0) REVERT: N 145 ASP cc_start: 0.8395 (p0) cc_final: 0.7922 (p0) REVERT: N 160 ASP cc_start: 0.8631 (m-30) cc_final: 0.8101 (m-30) REVERT: O 2 PHE cc_start: 0.8087 (m-80) cc_final: 0.7588 (m-80) REVERT: O 4 ASP cc_start: 0.8567 (m-30) cc_final: 0.8257 (p0) REVERT: O 11 GLU cc_start: 0.8499 (tp30) cc_final: 0.8153 (tp30) REVERT: O 14 ASP cc_start: 0.8098 (t0) cc_final: 0.7646 (t70) REVERT: O 54 MET cc_start: 0.7000 (tpp) cc_final: 0.6747 (tpp) REVERT: O 55 ASN cc_start: 0.8500 (OUTLIER) cc_final: 0.8296 (t0) REVERT: O 83 GLN cc_start: 0.8371 (tm-30) cc_final: 0.7955 (tm-30) REVERT: O 116 TYR cc_start: 0.8968 (m-10) cc_final: 0.8625 (m-10) REVERT: O 119 ASP cc_start: 0.7856 (t0) cc_final: 0.7329 (t70) REVERT: O 160 ASP cc_start: 0.8446 (m-30) cc_final: 0.7890 (m-30) REVERT: P 8 ARG cc_start: 0.8393 (ptp-110) cc_final: 0.7959 (ptm160) REVERT: P 15 PHE cc_start: 0.7960 (m-10) cc_final: 0.7748 (m-10) REVERT: P 24 GLU cc_start: 0.8253 (pp20) cc_final: 0.8001 (tm-30) REVERT: P 76 ASP cc_start: 0.8285 (p0) cc_final: 0.7662 (p0) REVERT: P 98 GLU cc_start: 0.8426 (tp30) cc_final: 0.8179 (tp30) REVERT: P 112 ILE cc_start: 0.8856 (mt) cc_final: 0.8341 (tt) REVERT: P 119 ASP cc_start: 0.8313 (t0) cc_final: 0.7658 (t70) REVERT: P 121 LYS cc_start: 0.8420 (pttp) cc_final: 0.8003 (ptpp) REVERT: P 126 GLU cc_start: 0.8074 (pp20) cc_final: 0.7622 (pp20) REVERT: P 128 GLU cc_start: 0.7582 (pm20) cc_final: 0.7014 (pm20) REVERT: P 130 LYS cc_start: 0.8424 (mmmm) cc_final: 0.8217 (mmmt) REVERT: P 132 LEU cc_start: 0.8213 (mp) cc_final: 0.7865 (tp) REVERT: Q 11 GLU cc_start: 0.8204 (mp0) cc_final: 0.7995 (mp0) REVERT: Q 37 LYS cc_start: 0.8423 (ttmm) cc_final: 0.7808 (ttpp) REVERT: Q 39 THR cc_start: 0.7879 (OUTLIER) cc_final: 0.7530 (t) REVERT: Q 47 GLU cc_start: 0.7755 (mt-10) cc_final: 0.7466 (mt-10) REVERT: Q 74 MET cc_start: 0.8818 (mtm) cc_final: 0.8344 (mtm) REVERT: Q 76 ASP cc_start: 0.8377 (OUTLIER) cc_final: 0.8119 (p0) REVERT: Q 77 GLU cc_start: 0.8641 (mp0) cc_final: 0.8212 (mp0) REVERT: Q 109 LYS cc_start: 0.8773 (mmtp) cc_final: 0.8545 (mmtp) REVERT: Q 142 LEU cc_start: 0.7203 (pt) cc_final: 0.6849 (pt) REVERT: Q 145 ASP cc_start: 0.7945 (OUTLIER) cc_final: 0.7643 (m-30) REVERT: Q 154 GLU cc_start: 0.8045 (tt0) cc_final: 0.7699 (tt0) REVERT: Q 159 LEU cc_start: 0.9045 (pp) cc_final: 0.8800 (pt) REVERT: Q 160 ASP cc_start: 0.8152 (m-30) cc_final: 0.7299 (m-30) outliers start: 235 outliers final: 176 residues processed: 1139 average time/residue: 0.3608 time to fit residues: 629.2810 Evaluate side-chains 1132 residues out of total 2466 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 193 poor density : 939 time to evaluate : 2.599 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 19 ASN Chi-restraints excluded: chain A residue 23 VAL Chi-restraints excluded: chain A residue 33 THR Chi-restraints excluded: chain A residue 39 THR Chi-restraints excluded: chain A residue 51 VAL Chi-restraints excluded: chain A residue 58 ILE Chi-restraints excluded: chain A residue 72 THR Chi-restraints excluded: chain A residue 99 ILE Chi-restraints excluded: chain A residue 142 LEU Chi-restraints excluded: chain A residue 143 ASP Chi-restraints excluded: chain R residue 39 THR Chi-restraints excluded: chain R residue 51 VAL Chi-restraints excluded: chain R residue 55 ASN Chi-restraints excluded: chain R residue 65 THR Chi-restraints excluded: chain R residue 72 THR Chi-restraints excluded: chain R residue 110 SER Chi-restraints excluded: chain R residue 128 GLU Chi-restraints excluded: chain R residue 136 ASN Chi-restraints excluded: chain C residue 4 ASP Chi-restraints excluded: chain C residue 14 ASP Chi-restraints excluded: chain C residue 19 ASN Chi-restraints excluded: chain C residue 23 VAL Chi-restraints excluded: chain C residue 46 VAL Chi-restraints excluded: chain C residue 51 VAL Chi-restraints excluded: chain C residue 65 THR Chi-restraints excluded: chain C residue 70 THR Chi-restraints excluded: chain C residue 110 SER Chi-restraints excluded: chain C residue 113 VAL Chi-restraints excluded: chain C residue 123 VAL Chi-restraints excluded: chain C residue 124 THR Chi-restraints excluded: chain C residue 142 LEU Chi-restraints excluded: chain C residue 145 ASP Chi-restraints excluded: chain B residue 5 ASP Chi-restraints excluded: chain B residue 17 ARG Chi-restraints excluded: chain B residue 23 VAL Chi-restraints excluded: chain B residue 65 THR Chi-restraints excluded: chain B residue 72 THR Chi-restraints excluded: chain B residue 73 VAL Chi-restraints excluded: chain B residue 110 SER Chi-restraints excluded: chain B residue 113 VAL Chi-restraints excluded: chain B residue 137 VAL Chi-restraints excluded: chain B residue 141 GLN Chi-restraints excluded: chain B residue 146 SER Chi-restraints excluded: chain D residue 7 THR Chi-restraints excluded: chain D residue 12 SER Chi-restraints excluded: chain D residue 19 ASN Chi-restraints excluded: chain D residue 23 VAL Chi-restraints excluded: chain D residue 24 GLU Chi-restraints excluded: chain D residue 28 LEU Chi-restraints excluded: chain D residue 33 THR Chi-restraints excluded: chain D residue 39 THR Chi-restraints excluded: chain D residue 72 THR Chi-restraints excluded: chain D residue 73 VAL Chi-restraints excluded: chain D residue 75 ASN Chi-restraints excluded: chain D residue 110 SER Chi-restraints excluded: chain D residue 136 ASN Chi-restraints excluded: chain D residue 142 LEU Chi-restraints excluded: chain D residue 149 GLU Chi-restraints excluded: chain D residue 152 THR Chi-restraints excluded: chain E residue 23 VAL Chi-restraints excluded: chain E residue 28 LEU Chi-restraints excluded: chain E residue 46 VAL Chi-restraints excluded: chain E residue 65 THR Chi-restraints excluded: chain E residue 70 THR Chi-restraints excluded: chain E residue 73 VAL Chi-restraints excluded: chain E residue 113 VAL Chi-restraints excluded: chain E residue 126 GLU Chi-restraints excluded: chain E residue 136 ASN Chi-restraints excluded: chain F residue 23 VAL Chi-restraints excluded: chain F residue 39 THR Chi-restraints excluded: chain F residue 65 THR Chi-restraints excluded: chain F residue 72 THR Chi-restraints excluded: chain F residue 73 VAL Chi-restraints excluded: chain F residue 110 SER Chi-restraints excluded: chain F residue 152 THR Chi-restraints excluded: chain G residue 19 ASN Chi-restraints excluded: chain G residue 22 GLN Chi-restraints excluded: chain G residue 23 VAL Chi-restraints excluded: chain G residue 28 LEU Chi-restraints excluded: chain G residue 33 THR Chi-restraints excluded: chain G residue 39 THR Chi-restraints excluded: chain G residue 68 ASP Chi-restraints excluded: chain G residue 152 THR Chi-restraints excluded: chain H residue 3 VAL Chi-restraints excluded: chain H residue 23 VAL Chi-restraints excluded: chain H residue 46 VAL Chi-restraints excluded: chain H residue 58 ILE Chi-restraints excluded: chain H residue 65 THR Chi-restraints excluded: chain H residue 110 SER Chi-restraints excluded: chain H residue 113 VAL Chi-restraints excluded: chain H residue 140 LEU Chi-restraints excluded: chain H residue 142 LEU Chi-restraints excluded: chain H residue 148 ASN Chi-restraints excluded: chain H residue 152 THR Chi-restraints excluded: chain H residue 155 VAL Chi-restraints excluded: chain I residue 19 ASN Chi-restraints excluded: chain I residue 51 VAL Chi-restraints excluded: chain I residue 65 THR Chi-restraints excluded: chain I residue 70 THR Chi-restraints excluded: chain I residue 72 THR Chi-restraints excluded: chain I residue 113 VAL Chi-restraints excluded: chain I residue 136 ASN Chi-restraints excluded: chain I residue 140 LEU Chi-restraints excluded: chain I residue 145 ASP Chi-restraints excluded: chain I residue 151 GLN Chi-restraints excluded: chain J residue 19 ASN Chi-restraints excluded: chain J residue 23 VAL Chi-restraints excluded: chain J residue 28 LEU Chi-restraints excluded: chain J residue 33 THR Chi-restraints excluded: chain J residue 46 VAL Chi-restraints excluded: chain J residue 70 THR Chi-restraints excluded: chain J residue 72 THR Chi-restraints excluded: chain J residue 73 VAL Chi-restraints excluded: chain J residue 79 HIS Chi-restraints excluded: chain J residue 99 ILE Chi-restraints excluded: chain J residue 112 ILE Chi-restraints excluded: chain J residue 124 THR Chi-restraints excluded: chain J residue 152 THR Chi-restraints excluded: chain J residue 155 VAL Chi-restraints excluded: chain K residue 23 VAL Chi-restraints excluded: chain K residue 33 THR Chi-restraints excluded: chain K residue 39 THR Chi-restraints excluded: chain K residue 45 ILE Chi-restraints excluded: chain K residue 65 THR Chi-restraints excluded: chain K residue 68 ASP Chi-restraints excluded: chain K residue 70 THR Chi-restraints excluded: chain K residue 72 THR Chi-restraints excluded: chain K residue 113 VAL Chi-restraints excluded: chain K residue 122 THR Chi-restraints excluded: chain K residue 123 VAL Chi-restraints excluded: chain K residue 142 LEU Chi-restraints excluded: chain K residue 145 ASP Chi-restraints excluded: chain K residue 147 ASN Chi-restraints excluded: chain K residue 152 THR Chi-restraints excluded: chain L residue 19 ASN Chi-restraints excluded: chain L residue 23 VAL Chi-restraints excluded: chain L residue 51 VAL Chi-restraints excluded: chain L residue 65 THR Chi-restraints excluded: chain L residue 72 THR Chi-restraints excluded: chain L residue 73 VAL Chi-restraints excluded: chain L residue 124 THR Chi-restraints excluded: chain L residue 129 ILE Chi-restraints excluded: chain L residue 140 LEU Chi-restraints excluded: chain L residue 145 ASP Chi-restraints excluded: chain L residue 150 ILE Chi-restraints excluded: chain M residue 19 ASN Chi-restraints excluded: chain M residue 39 THR Chi-restraints excluded: chain M residue 51 VAL Chi-restraints excluded: chain M residue 65 THR Chi-restraints excluded: chain M residue 79 HIS Chi-restraints excluded: chain M residue 90 SER Chi-restraints excluded: chain M residue 99 ILE Chi-restraints excluded: chain M residue 113 VAL Chi-restraints excluded: chain M residue 142 LEU Chi-restraints excluded: chain M residue 150 ILE Chi-restraints excluded: chain N residue 45 ILE Chi-restraints excluded: chain N residue 51 VAL Chi-restraints excluded: chain N residue 70 THR Chi-restraints excluded: chain N residue 72 THR Chi-restraints excluded: chain N residue 113 VAL Chi-restraints excluded: chain O residue 19 ASN Chi-restraints excluded: chain O residue 23 VAL Chi-restraints excluded: chain O residue 39 THR Chi-restraints excluded: chain O residue 55 ASN Chi-restraints excluded: chain O residue 60 VAL Chi-restraints excluded: chain O residue 63 ASP Chi-restraints excluded: chain O residue 65 THR Chi-restraints excluded: chain O residue 72 THR Chi-restraints excluded: chain O residue 73 VAL Chi-restraints excluded: chain O residue 99 ILE Chi-restraints excluded: chain O residue 150 ILE Chi-restraints excluded: chain P residue 19 ASN Chi-restraints excluded: chain P residue 22 GLN Chi-restraints excluded: chain P residue 39 THR Chi-restraints excluded: chain P residue 65 THR Chi-restraints excluded: chain P residue 70 THR Chi-restraints excluded: chain P residue 72 THR Chi-restraints excluded: chain P residue 124 THR Chi-restraints excluded: chain P residue 129 ILE Chi-restraints excluded: chain P residue 142 LEU Chi-restraints excluded: chain P residue 143 ASP Chi-restraints excluded: chain Q residue 23 VAL Chi-restraints excluded: chain Q residue 39 THR Chi-restraints excluded: chain Q residue 70 THR Chi-restraints excluded: chain Q residue 72 THR Chi-restraints excluded: chain Q residue 73 VAL Chi-restraints excluded: chain Q residue 76 ASP Chi-restraints excluded: chain Q residue 79 HIS Chi-restraints excluded: chain Q residue 90 SER Chi-restraints excluded: chain Q residue 123 VAL Chi-restraints excluded: chain Q residue 145 ASP Chi-restraints excluded: chain Q residue 152 THR Chi-restraints excluded: chain Q residue 155 VAL Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 288 random chunks: chunk 93 optimal weight: 7.9990 chunk 250 optimal weight: 0.5980 chunk 55 optimal weight: 20.0000 chunk 163 optimal weight: 10.0000 chunk 68 optimal weight: 20.0000 chunk 278 optimal weight: 5.9990 chunk 231 optimal weight: 7.9990 chunk 129 optimal weight: 4.9990 chunk 23 optimal weight: 1.9990 chunk 92 optimal weight: 7.9990 chunk 146 optimal weight: 20.0000 overall best weight: 4.3188 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 151 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 75 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 97 ASN C 151 GLN ** B 75 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 147 ASN D 22 GLN ** D 75 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 55 ASN ** F 75 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 148 ASN ** G 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 75 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 19 ASN ** H 75 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 75 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 147 ASN ** K 75 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 147 ASN N 30 GLN N 83 GLN O 22 GLN O 55 ASN Total number of N/Q/H flips: 13 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7994 moved from start: 1.0488 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.031 23994 Z= 0.216 Angle : 0.578 8.771 32562 Z= 0.300 Chirality : 0.047 0.205 3510 Planarity : 0.003 0.035 4284 Dihedral : 6.759 87.526 3132 Min Nonbonded Distance : 2.107 Molprobity Statistics. All-atom Clashscore : 14.50 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.90 % Favored : 96.10 % Rotamer: Outliers : 9.21 % Allowed : 24.21 % Favored : 66.59 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.39 (0.15), residues: 2898 helix: -1.57 (0.27), residues: 306 sheet: 0.05 (0.20), residues: 756 loop : -1.28 (0.13), residues: 1836 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.001 TRP F 88 HIS 0.002 0.000 HIS J 79 PHE 0.027 0.001 PHE O 21 TYR 0.023 0.002 TYR G 27 ARG 0.004 0.001 ARG K 64 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5796 Ramachandran restraints generated. 2898 Oldfield, 0 Emsley, 2898 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5796 Ramachandran restraints generated. 2898 Oldfield, 0 Emsley, 2898 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1224 residues out of total 2466 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 227 poor density : 997 time to evaluate : 2.845 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 14 ASP cc_start: 0.6886 (t70) cc_final: 0.6486 (t70) REVERT: A 24 GLU cc_start: 0.8076 (pt0) cc_final: 0.7330 (pt0) REVERT: A 37 LYS cc_start: 0.8017 (tttm) cc_final: 0.7388 (tttp) REVERT: A 54 MET cc_start: 0.8209 (mmm) cc_final: 0.7999 (tpp) REVERT: A 57 LYS cc_start: 0.8353 (mmtp) cc_final: 0.7623 (mmtt) REVERT: A 98 GLU cc_start: 0.8130 (tp30) cc_final: 0.7892 (tp30) REVERT: A 103 LYS cc_start: 0.8697 (mttp) cc_final: 0.7922 (mtmm) REVERT: A 106 GLU cc_start: 0.8035 (mm-30) cc_final: 0.7535 (mp0) REVERT: A 112 ILE cc_start: 0.8232 (mt) cc_final: 0.7763 (tt) REVERT: A 119 ASP cc_start: 0.8205 (t0) cc_final: 0.7806 (t70) REVERT: A 125 LYS cc_start: 0.8039 (tptt) cc_final: 0.7469 (tptm) REVERT: A 128 GLU cc_start: 0.8790 (mt-10) cc_final: 0.8259 (tt0) REVERT: A 130 LYS cc_start: 0.8489 (mmtp) cc_final: 0.7950 (mmmt) REVERT: R 2 PHE cc_start: 0.8142 (m-80) cc_final: 0.7442 (m-10) REVERT: R 5 ASP cc_start: 0.7779 (t70) cc_final: 0.7189 (t0) REVERT: R 21 PHE cc_start: 0.8914 (p90) cc_final: 0.8457 (p90) REVERT: R 31 ASN cc_start: 0.8647 (p0) cc_final: 0.8170 (t0) REVERT: R 74 MET cc_start: 0.8590 (mtm) cc_final: 0.8122 (mtm) REVERT: R 76 ASP cc_start: 0.8654 (p0) cc_final: 0.8399 (p0) REVERT: R 103 LYS cc_start: 0.8882 (mttp) cc_final: 0.8468 (tptp) REVERT: R 119 ASP cc_start: 0.8134 (t0) cc_final: 0.7601 (t70) REVERT: R 128 GLU cc_start: 0.7464 (OUTLIER) cc_final: 0.7171 (tm-30) REVERT: R 130 LYS cc_start: 0.8807 (mmtp) cc_final: 0.8577 (mmtp) REVERT: R 157 LEU cc_start: 0.9076 (mt) cc_final: 0.8823 (mp) REVERT: C 24 GLU cc_start: 0.8330 (pp20) cc_final: 0.7966 (tm-30) REVERT: C 47 GLU cc_start: 0.7825 (mt-10) cc_final: 0.7422 (tt0) REVERT: C 57 LYS cc_start: 0.8928 (mmtp) cc_final: 0.8623 (mmmt) REVERT: C 77 GLU cc_start: 0.8493 (pm20) cc_final: 0.7824 (mp0) REVERT: C 103 LYS cc_start: 0.8755 (mmtm) cc_final: 0.8420 (mtmm) REVERT: C 109 LYS cc_start: 0.9038 (mmtt) cc_final: 0.8717 (mmmt) REVERT: C 112 ILE cc_start: 0.8592 (mt) cc_final: 0.7907 (tt) REVERT: C 114 ARG cc_start: 0.8485 (mtm180) cc_final: 0.8001 (mpp80) REVERT: C 146 SER cc_start: 0.7601 (m) cc_final: 0.7265 (p) REVERT: C 151 GLN cc_start: 0.8354 (tt0) cc_final: 0.7974 (tt0) REVERT: B 1 MET cc_start: 0.8362 (tpp) cc_final: 0.8068 (tpp) REVERT: B 17 ARG cc_start: 0.8361 (OUTLIER) cc_final: 0.7298 (mpp80) REVERT: B 24 GLU cc_start: 0.8105 (tm-30) cc_final: 0.7732 (tm-30) REVERT: B 28 LEU cc_start: 0.8973 (mm) cc_final: 0.8760 (mp) REVERT: B 34 PHE cc_start: 0.8601 (m-80) cc_final: 0.8133 (m-10) REVERT: B 35 GLN cc_start: 0.8042 (mt0) cc_final: 0.7705 (mt0) REVERT: B 37 LYS cc_start: 0.8359 (tttt) cc_final: 0.8134 (tttp) REVERT: B 83 GLN cc_start: 0.8684 (tp40) cc_final: 0.7958 (tp-100) REVERT: B 112 ILE cc_start: 0.8755 (mt) cc_final: 0.8181 (tt) REVERT: B 114 ARG cc_start: 0.8561 (ptt180) cc_final: 0.8347 (ptp-170) REVERT: B 141 GLN cc_start: 0.8676 (OUTLIER) cc_final: 0.7879 (mm-40) REVERT: D 1 MET cc_start: 0.8052 (tpp) cc_final: 0.7822 (tpp) REVERT: D 2 PHE cc_start: 0.8240 (m-80) cc_final: 0.8032 (m-80) REVERT: D 8 ARG cc_start: 0.8197 (ptp-110) cc_final: 0.7851 (ptm160) REVERT: D 24 GLU cc_start: 0.7764 (OUTLIER) cc_final: 0.7221 (tm-30) REVERT: D 28 LEU cc_start: 0.9009 (OUTLIER) cc_final: 0.8800 (mm) REVERT: D 30 GLN cc_start: 0.8252 (mm110) cc_final: 0.7789 (pp30) REVERT: D 31 ASN cc_start: 0.8601 (p0) cc_final: 0.7880 (t0) REVERT: D 57 LYS cc_start: 0.8796 (mmtm) cc_final: 0.8467 (mmtt) REVERT: D 75 ASN cc_start: 0.8506 (OUTLIER) cc_final: 0.7750 (t0) REVERT: D 83 GLN cc_start: 0.9178 (tp-100) cc_final: 0.8503 (tp-100) REVERT: D 109 LYS cc_start: 0.8795 (mmmt) cc_final: 0.8579 (mmmt) REVERT: D 130 LYS cc_start: 0.8495 (mmmm) cc_final: 0.8222 (mmmt) REVERT: D 136 ASN cc_start: 0.7576 (OUTLIER) cc_final: 0.7067 (p0) REVERT: D 145 ASP cc_start: 0.8615 (t0) cc_final: 0.8324 (m-30) REVERT: D 163 GLU cc_start: 0.8358 (mm-30) cc_final: 0.8091 (mm-30) REVERT: E 2 PHE cc_start: 0.8271 (m-80) cc_final: 0.5483 (t80) REVERT: E 4 ASP cc_start: 0.7980 (m-30) cc_final: 0.7777 (p0) REVERT: E 14 ASP cc_start: 0.7522 (t0) cc_final: 0.7317 (t0) REVERT: E 15 PHE cc_start: 0.7523 (m-10) cc_final: 0.7307 (m-10) REVERT: E 24 GLU cc_start: 0.8281 (pp20) cc_final: 0.7925 (pp20) REVERT: E 30 GLN cc_start: 0.8673 (mm110) cc_final: 0.7564 (tp40) REVERT: E 31 ASN cc_start: 0.8475 (p0) cc_final: 0.7707 (t0) REVERT: E 48 LYS cc_start: 0.8784 (ttpt) cc_final: 0.8498 (ttpt) REVERT: E 77 GLU cc_start: 0.8295 (mp0) cc_final: 0.8062 (mp0) REVERT: E 83 GLN cc_start: 0.8722 (tp40) cc_final: 0.8225 (tm-30) REVERT: E 87 ASP cc_start: 0.8832 (t0) cc_final: 0.8563 (t0) REVERT: E 90 SER cc_start: 0.8628 (t) cc_final: 0.8143 (p) REVERT: E 98 GLU cc_start: 0.8197 (tp30) cc_final: 0.7973 (tp30) REVERT: E 119 ASP cc_start: 0.8568 (t0) cc_final: 0.8321 (t70) REVERT: E 142 LEU cc_start: 0.6768 (pt) cc_final: 0.6411 (pt) REVERT: E 161 TYR cc_start: 0.8721 (p90) cc_final: 0.8109 (p90) REVERT: F 1 MET cc_start: 0.8630 (tpp) cc_final: 0.8120 (tpp) REVERT: F 2 PHE cc_start: 0.7340 (m-80) cc_final: 0.7065 (m-10) REVERT: F 22 GLN cc_start: 0.8142 (tp40) cc_final: 0.7588 (tt0) REVERT: F 24 GLU cc_start: 0.7933 (tm-30) cc_final: 0.7021 (tm-30) REVERT: F 30 GLN cc_start: 0.8398 (mm110) cc_final: 0.7925 (tm-30) REVERT: F 36 CYS cc_start: 0.8342 (t) cc_final: 0.7985 (t) REVERT: F 47 GLU cc_start: 0.3400 (pt0) cc_final: 0.3103 (pt0) REVERT: F 70 THR cc_start: 0.8750 (p) cc_final: 0.8474 (t) REVERT: F 112 ILE cc_start: 0.8747 (mt) cc_final: 0.8397 (tt) REVERT: F 135 THR cc_start: 0.8311 (m) cc_final: 0.7999 (p) REVERT: F 139 GLU cc_start: 0.8419 (tp30) cc_final: 0.7044 (pt0) REVERT: F 141 GLN cc_start: 0.8658 (mm-40) cc_final: 0.8425 (mm-40) REVERT: F 154 GLU cc_start: 0.8261 (pt0) cc_final: 0.7689 (tt0) REVERT: F 161 TYR cc_start: 0.8962 (p90) cc_final: 0.8637 (p90) REVERT: G 5 ASP cc_start: 0.7470 (p0) cc_final: 0.7269 (p0) REVERT: G 28 LEU cc_start: 0.8772 (OUTLIER) cc_final: 0.8384 (mp) REVERT: G 35 GLN cc_start: 0.8056 (mt0) cc_final: 0.7824 (mt0) REVERT: G 49 ILE cc_start: 0.8917 (mt) cc_final: 0.8650 (mt) REVERT: G 54 MET cc_start: 0.7603 (mmm) cc_final: 0.7341 (tpp) REVERT: G 75 ASN cc_start: 0.8905 (OUTLIER) cc_final: 0.8582 (t0) REVERT: G 103 LYS cc_start: 0.8607 (mmtp) cc_final: 0.8160 (mtmm) REVERT: G 106 GLU cc_start: 0.8077 (pm20) cc_final: 0.7763 (pm20) REVERT: G 112 ILE cc_start: 0.8475 (mt) cc_final: 0.7998 (tt) REVERT: G 126 GLU cc_start: 0.7984 (OUTLIER) cc_final: 0.7762 (tm-30) REVERT: G 130 LYS cc_start: 0.8543 (mmtp) cc_final: 0.8118 (mmmm) REVERT: G 132 LEU cc_start: 0.8310 (mt) cc_final: 0.8010 (mt) REVERT: G 149 GLU cc_start: 0.7627 (mp0) cc_final: 0.7342 (mp0) REVERT: G 161 TYR cc_start: 0.8737 (p90) cc_final: 0.8385 (p90) REVERT: H 2 PHE cc_start: 0.8123 (m-80) cc_final: 0.6397 (t80) REVERT: H 14 ASP cc_start: 0.7051 (t70) cc_final: 0.6351 (t70) REVERT: H 19 ASN cc_start: 0.7836 (m110) cc_final: 0.7484 (m110) REVERT: H 30 GLN cc_start: 0.8189 (pp30) cc_final: 0.7853 (pp30) REVERT: H 37 LYS cc_start: 0.8233 (ptmm) cc_final: 0.7844 (ptmm) REVERT: H 48 LYS cc_start: 0.8848 (ttpt) cc_final: 0.8576 (ttpt) REVERT: H 74 MET cc_start: 0.8461 (mtt) cc_final: 0.8056 (mtm) REVERT: H 91 ILE cc_start: 0.9494 (tt) cc_final: 0.8979 (tp) REVERT: H 103 LYS cc_start: 0.8504 (mmmt) cc_final: 0.8071 (mmtm) REVERT: H 106 GLU cc_start: 0.8655 (tt0) cc_final: 0.8358 (tt0) REVERT: H 128 GLU cc_start: 0.7372 (tp30) cc_final: 0.7060 (tp30) REVERT: H 130 LYS cc_start: 0.8713 (mtpp) cc_final: 0.8355 (mmmm) REVERT: H 137 VAL cc_start: 0.8560 (t) cc_final: 0.8318 (p) REVERT: H 140 LEU cc_start: 0.8121 (OUTLIER) cc_final: 0.7841 (mt) REVERT: H 161 TYR cc_start: 0.8662 (p90) cc_final: 0.8238 (p90) REVERT: I 1 MET cc_start: 0.8094 (tpp) cc_final: 0.7487 (tpp) REVERT: I 2 PHE cc_start: 0.8517 (m-80) cc_final: 0.7737 (m-80) REVERT: I 11 GLU cc_start: 0.7084 (pm20) cc_final: 0.6866 (pm20) REVERT: I 20 LEU cc_start: 0.7800 (mt) cc_final: 0.7552 (mp) REVERT: I 22 GLN cc_start: 0.7725 (mt0) cc_final: 0.7116 (mt0) REVERT: I 24 GLU cc_start: 0.7905 (pt0) cc_final: 0.7699 (pt0) REVERT: I 30 GLN cc_start: 0.8463 (mm110) cc_final: 0.8060 (tm-30) REVERT: I 36 CYS cc_start: 0.8735 (t) cc_final: 0.8439 (t) REVERT: I 70 THR cc_start: 0.7907 (OUTLIER) cc_final: 0.7570 (t) REVERT: I 116 TYR cc_start: 0.8182 (m-80) cc_final: 0.7136 (m-80) REVERT: I 146 SER cc_start: 0.8383 (m) cc_final: 0.7974 (p) REVERT: I 154 GLU cc_start: 0.8316 (pt0) cc_final: 0.7723 (tt0) REVERT: J 8 ARG cc_start: 0.8270 (mtm-85) cc_final: 0.7992 (ptp-110) REVERT: J 14 ASP cc_start: 0.7799 (t0) cc_final: 0.7356 (t0) REVERT: J 15 PHE cc_start: 0.7539 (m-10) cc_final: 0.7288 (m-80) REVERT: J 30 GLN cc_start: 0.8555 (mm110) cc_final: 0.8329 (pp30) REVERT: J 31 ASN cc_start: 0.8699 (p0) cc_final: 0.8366 (p0) REVERT: J 35 GLN cc_start: 0.8036 (mt0) cc_final: 0.7673 (mt0) REVERT: J 45 ILE cc_start: 0.8359 (mt) cc_final: 0.7928 (tt) REVERT: J 47 GLU cc_start: 0.7966 (tp30) cc_final: 0.7441 (tp30) REVERT: J 79 HIS cc_start: 0.8155 (OUTLIER) cc_final: 0.7420 (t-90) REVERT: J 121 LYS cc_start: 0.8082 (pttp) cc_final: 0.7871 (mtmm) REVERT: J 139 GLU cc_start: 0.8628 (tp30) cc_final: 0.7225 (pt0) REVERT: J 149 GLU cc_start: 0.7254 (mp0) cc_final: 0.6893 (mp0) REVERT: K 4 ASP cc_start: 0.8246 (m-30) cc_final: 0.8031 (m-30) REVERT: K 30 GLN cc_start: 0.8344 (mm110) cc_final: 0.7708 (pp30) REVERT: K 31 ASN cc_start: 0.8742 (p0) cc_final: 0.7707 (t0) REVERT: K 37 LYS cc_start: 0.7622 (tttt) cc_final: 0.7219 (ptmm) REVERT: K 47 GLU cc_start: 0.8233 (mm-30) cc_final: 0.7951 (tp30) REVERT: K 74 MET cc_start: 0.8800 (mtp) cc_final: 0.8395 (mtm) REVERT: K 77 GLU cc_start: 0.7172 (pm20) cc_final: 0.6888 (mp0) REVERT: K 106 GLU cc_start: 0.8644 (tt0) cc_final: 0.8317 (mt-10) REVERT: K 109 LYS cc_start: 0.8411 (mmtp) cc_final: 0.8203 (mmtp) REVERT: K 119 ASP cc_start: 0.8127 (t0) cc_final: 0.7355 (t70) REVERT: K 121 LYS cc_start: 0.8440 (pttp) cc_final: 0.7707 (ptpp) REVERT: K 143 ASP cc_start: 0.7106 (p0) cc_final: 0.6610 (p0) REVERT: K 149 GLU cc_start: 0.8386 (mm-30) cc_final: 0.8033 (tp30) REVERT: K 161 TYR cc_start: 0.8473 (p90) cc_final: 0.8166 (p90) REVERT: L 28 LEU cc_start: 0.8948 (mm) cc_final: 0.8718 (mt) REVERT: L 35 GLN cc_start: 0.8738 (mt0) cc_final: 0.8469 (mt0) REVERT: L 57 LYS cc_start: 0.9057 (mmtp) cc_final: 0.8767 (mmmt) REVERT: L 106 GLU cc_start: 0.8531 (mt-10) cc_final: 0.8284 (tp30) REVERT: M 2 PHE cc_start: 0.8396 (m-10) cc_final: 0.7954 (m-10) REVERT: M 4 ASP cc_start: 0.8321 (m-30) cc_final: 0.7946 (p0) REVERT: M 57 LYS cc_start: 0.8910 (mmmm) cc_final: 0.8638 (mmmt) REVERT: M 77 GLU cc_start: 0.8376 (mp0) cc_final: 0.8143 (mp0) REVERT: M 83 GLN cc_start: 0.8927 (tp-100) cc_final: 0.8722 (tp-100) REVERT: M 98 GLU cc_start: 0.8355 (tp30) cc_final: 0.7985 (tp30) REVERT: M 121 LYS cc_start: 0.8552 (ptpt) cc_final: 0.8282 (ptpp) REVERT: M 126 GLU cc_start: 0.8293 (pp20) cc_final: 0.7715 (pp20) REVERT: M 128 GLU cc_start: 0.7517 (pm20) cc_final: 0.6802 (pm20) REVERT: M 130 LYS cc_start: 0.8674 (mmmm) cc_final: 0.8345 (mmmt) REVERT: M 139 GLU cc_start: 0.8681 (mm-30) cc_final: 0.8345 (tp30) REVERT: M 146 SER cc_start: 0.8341 (m) cc_final: 0.7793 (p) REVERT: M 154 GLU cc_start: 0.8055 (tt0) cc_final: 0.7715 (pt0) REVERT: N 4 ASP cc_start: 0.7187 (p0) cc_final: 0.6604 (m-30) REVERT: N 5 ASP cc_start: 0.8223 (t0) cc_final: 0.7701 (t0) REVERT: N 24 GLU cc_start: 0.7947 (pt0) cc_final: 0.7462 (pt0) REVERT: N 30 GLN cc_start: 0.8695 (mm110) cc_final: 0.8279 (mm-40) REVERT: N 31 ASN cc_start: 0.8758 (p0) cc_final: 0.8226 (t0) REVERT: N 79 HIS cc_start: 0.8178 (OUTLIER) cc_final: 0.7354 (t70) REVERT: N 91 ILE cc_start: 0.9278 (mt) cc_final: 0.8897 (mm) REVERT: N 103 LYS cc_start: 0.8593 (tppt) cc_final: 0.8267 (tppt) REVERT: N 109 LYS cc_start: 0.8988 (mmtt) cc_final: 0.8403 (mmtp) REVERT: N 139 GLU cc_start: 0.8405 (mm-30) cc_final: 0.7862 (tm-30) REVERT: N 143 ASP cc_start: 0.7530 (p0) cc_final: 0.7089 (p0) REVERT: N 145 ASP cc_start: 0.8365 (p0) cc_final: 0.7975 (p0) REVERT: N 160 ASP cc_start: 0.8665 (m-30) cc_final: 0.7685 (m-30) REVERT: O 2 PHE cc_start: 0.8198 (m-80) cc_final: 0.7743 (m-80) REVERT: O 4 ASP cc_start: 0.8540 (m-30) cc_final: 0.8114 (p0) REVERT: O 8 ARG cc_start: 0.8379 (ptm160) cc_final: 0.7993 (mtm-85) REVERT: O 11 GLU cc_start: 0.8513 (tp30) cc_final: 0.8102 (tp30) REVERT: O 14 ASP cc_start: 0.8159 (t0) cc_final: 0.7686 (t0) REVERT: O 54 MET cc_start: 0.6973 (tpp) cc_final: 0.6715 (tpp) REVERT: O 74 MET cc_start: 0.8840 (mtm) cc_final: 0.8073 (mtm) REVERT: O 83 GLN cc_start: 0.8452 (tm-30) cc_final: 0.7948 (tm-30) REVERT: O 119 ASP cc_start: 0.7924 (t0) cc_final: 0.7363 (t70) REVERT: O 130 LYS cc_start: 0.8515 (mmmm) cc_final: 0.8255 (mmmm) REVERT: O 160 ASP cc_start: 0.8456 (m-30) cc_final: 0.7906 (m-30) REVERT: P 8 ARG cc_start: 0.8425 (ptp-110) cc_final: 0.7945 (ptm160) REVERT: P 21 PHE cc_start: 0.8873 (p90) cc_final: 0.8577 (p90) REVERT: P 54 MET cc_start: 0.7109 (tpp) cc_final: 0.6725 (tpp) REVERT: P 76 ASP cc_start: 0.8319 (p0) cc_final: 0.7689 (p0) REVERT: P 98 GLU cc_start: 0.8394 (tp30) cc_final: 0.8126 (tp30) REVERT: P 119 ASP cc_start: 0.8319 (t0) cc_final: 0.7705 (t70) REVERT: P 121 LYS cc_start: 0.8407 (pttp) cc_final: 0.8050 (ptpp) REVERT: P 126 GLU cc_start: 0.8030 (pp20) cc_final: 0.7635 (pp20) REVERT: P 128 GLU cc_start: 0.7499 (pm20) cc_final: 0.6927 (pm20) REVERT: P 130 LYS cc_start: 0.8440 (mmmm) cc_final: 0.8239 (mmmt) REVERT: P 132 LEU cc_start: 0.8307 (mp) cc_final: 0.7962 (tp) REVERT: Q 1 MET cc_start: 0.8565 (mmt) cc_final: 0.8194 (mmm) REVERT: Q 4 ASP cc_start: 0.6885 (OUTLIER) cc_final: 0.6570 (p0) REVERT: Q 37 LYS cc_start: 0.8408 (ttmm) cc_final: 0.7776 (ttpp) REVERT: Q 47 GLU cc_start: 0.7636 (mt-10) cc_final: 0.7313 (mt-10) REVERT: Q 76 ASP cc_start: 0.8381 (OUTLIER) cc_final: 0.8120 (p0) REVERT: Q 77 GLU cc_start: 0.8706 (mp0) cc_final: 0.8245 (mp0) REVERT: Q 112 ILE cc_start: 0.8950 (mt) cc_final: 0.8481 (tt) REVERT: Q 142 LEU cc_start: 0.7264 (pt) cc_final: 0.6940 (pt) REVERT: Q 143 ASP cc_start: 0.8562 (m-30) cc_final: 0.8316 (t0) REVERT: Q 159 LEU cc_start: 0.9076 (pp) cc_final: 0.8813 (pt) REVERT: Q 160 ASP cc_start: 0.8204 (m-30) cc_final: 0.7357 (m-30) outliers start: 227 outliers final: 181 residues processed: 1140 average time/residue: 0.3623 time to fit residues: 632.9415 Evaluate side-chains 1135 residues out of total 2466 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 197 poor density : 938 time to evaluate : 2.669 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 19 ASN Chi-restraints excluded: chain A residue 23 VAL Chi-restraints excluded: chain A residue 33 THR Chi-restraints excluded: chain A residue 39 THR Chi-restraints excluded: chain A residue 51 VAL Chi-restraints excluded: chain A residue 58 ILE Chi-restraints excluded: chain A residue 72 THR Chi-restraints excluded: chain A residue 126 GLU Chi-restraints excluded: chain A residue 142 LEU Chi-restraints excluded: chain A residue 143 ASP Chi-restraints excluded: chain R residue 39 THR Chi-restraints excluded: chain R residue 51 VAL Chi-restraints excluded: chain R residue 55 ASN Chi-restraints excluded: chain R residue 65 THR Chi-restraints excluded: chain R residue 80 ASP Chi-restraints excluded: chain R residue 110 SER Chi-restraints excluded: chain R residue 128 GLU Chi-restraints excluded: chain R residue 136 ASN Chi-restraints excluded: chain C residue 4 ASP Chi-restraints excluded: chain C residue 14 ASP Chi-restraints excluded: chain C residue 19 ASN Chi-restraints excluded: chain C residue 23 VAL Chi-restraints excluded: chain C residue 46 VAL Chi-restraints excluded: chain C residue 51 VAL Chi-restraints excluded: chain C residue 65 THR Chi-restraints excluded: chain C residue 70 THR Chi-restraints excluded: chain C residue 73 VAL Chi-restraints excluded: chain C residue 110 SER Chi-restraints excluded: chain C residue 113 VAL Chi-restraints excluded: chain C residue 123 VAL Chi-restraints excluded: chain C residue 142 LEU Chi-restraints excluded: chain C residue 145 ASP Chi-restraints excluded: chain B residue 5 ASP Chi-restraints excluded: chain B residue 17 ARG Chi-restraints excluded: chain B residue 19 ASN Chi-restraints excluded: chain B residue 23 VAL Chi-restraints excluded: chain B residue 65 THR Chi-restraints excluded: chain B residue 72 THR Chi-restraints excluded: chain B residue 73 VAL Chi-restraints excluded: chain B residue 110 SER Chi-restraints excluded: chain B residue 113 VAL Chi-restraints excluded: chain B residue 137 VAL Chi-restraints excluded: chain B residue 141 GLN Chi-restraints excluded: chain B residue 145 ASP Chi-restraints excluded: chain B residue 146 SER Chi-restraints excluded: chain B residue 150 ILE Chi-restraints excluded: chain D residue 12 SER Chi-restraints excluded: chain D residue 19 ASN Chi-restraints excluded: chain D residue 23 VAL Chi-restraints excluded: chain D residue 24 GLU Chi-restraints excluded: chain D residue 28 LEU Chi-restraints excluded: chain D residue 39 THR Chi-restraints excluded: chain D residue 72 THR Chi-restraints excluded: chain D residue 73 VAL Chi-restraints excluded: chain D residue 75 ASN Chi-restraints excluded: chain D residue 136 ASN Chi-restraints excluded: chain D residue 142 LEU Chi-restraints excluded: chain D residue 149 GLU Chi-restraints excluded: chain D residue 152 THR Chi-restraints excluded: chain E residue 23 VAL Chi-restraints excluded: chain E residue 39 THR Chi-restraints excluded: chain E residue 46 VAL Chi-restraints excluded: chain E residue 65 THR Chi-restraints excluded: chain E residue 70 THR Chi-restraints excluded: chain E residue 110 SER Chi-restraints excluded: chain E residue 113 VAL Chi-restraints excluded: chain E residue 136 ASN Chi-restraints excluded: chain F residue 19 ASN Chi-restraints excluded: chain F residue 39 THR Chi-restraints excluded: chain F residue 65 THR Chi-restraints excluded: chain F residue 72 THR Chi-restraints excluded: chain F residue 110 SER Chi-restraints excluded: chain F residue 152 THR Chi-restraints excluded: chain G residue 19 ASN Chi-restraints excluded: chain G residue 22 GLN Chi-restraints excluded: chain G residue 23 VAL Chi-restraints excluded: chain G residue 28 LEU Chi-restraints excluded: chain G residue 33 THR Chi-restraints excluded: chain G residue 39 THR Chi-restraints excluded: chain G residue 68 ASP Chi-restraints excluded: chain G residue 75 ASN Chi-restraints excluded: chain G residue 113 VAL Chi-restraints excluded: chain G residue 126 GLU Chi-restraints excluded: chain G residue 152 THR Chi-restraints excluded: chain H residue 3 VAL Chi-restraints excluded: chain H residue 23 VAL Chi-restraints excluded: chain H residue 34 PHE Chi-restraints excluded: chain H residue 46 VAL Chi-restraints excluded: chain H residue 58 ILE Chi-restraints excluded: chain H residue 65 THR Chi-restraints excluded: chain H residue 110 SER Chi-restraints excluded: chain H residue 140 LEU Chi-restraints excluded: chain H residue 142 LEU Chi-restraints excluded: chain H residue 148 ASN Chi-restraints excluded: chain H residue 152 THR Chi-restraints excluded: chain H residue 155 VAL Chi-restraints excluded: chain I residue 19 ASN Chi-restraints excluded: chain I residue 51 VAL Chi-restraints excluded: chain I residue 65 THR Chi-restraints excluded: chain I residue 70 THR Chi-restraints excluded: chain I residue 72 THR Chi-restraints excluded: chain I residue 113 VAL Chi-restraints excluded: chain I residue 136 ASN Chi-restraints excluded: chain I residue 140 LEU Chi-restraints excluded: chain I residue 151 GLN Chi-restraints excluded: chain J residue 19 ASN Chi-restraints excluded: chain J residue 23 VAL Chi-restraints excluded: chain J residue 33 THR Chi-restraints excluded: chain J residue 46 VAL Chi-restraints excluded: chain J residue 70 THR Chi-restraints excluded: chain J residue 72 THR Chi-restraints excluded: chain J residue 73 VAL Chi-restraints excluded: chain J residue 79 HIS Chi-restraints excluded: chain J residue 99 ILE Chi-restraints excluded: chain J residue 152 THR Chi-restraints excluded: chain J residue 155 VAL Chi-restraints excluded: chain K residue 23 VAL Chi-restraints excluded: chain K residue 33 THR Chi-restraints excluded: chain K residue 39 THR Chi-restraints excluded: chain K residue 45 ILE Chi-restraints excluded: chain K residue 65 THR Chi-restraints excluded: chain K residue 70 THR Chi-restraints excluded: chain K residue 72 THR Chi-restraints excluded: chain K residue 99 ILE Chi-restraints excluded: chain K residue 113 VAL Chi-restraints excluded: chain K residue 122 THR Chi-restraints excluded: chain K residue 123 VAL Chi-restraints excluded: chain K residue 142 LEU Chi-restraints excluded: chain K residue 145 ASP Chi-restraints excluded: chain K residue 147 ASN Chi-restraints excluded: chain K residue 152 THR Chi-restraints excluded: chain L residue 19 ASN Chi-restraints excluded: chain L residue 23 VAL Chi-restraints excluded: chain L residue 51 VAL Chi-restraints excluded: chain L residue 65 THR Chi-restraints excluded: chain L residue 72 THR Chi-restraints excluded: chain L residue 73 VAL Chi-restraints excluded: chain L residue 124 THR Chi-restraints excluded: chain L residue 129 ILE Chi-restraints excluded: chain L residue 150 ILE Chi-restraints excluded: chain M residue 19 ASN Chi-restraints excluded: chain M residue 39 THR Chi-restraints excluded: chain M residue 51 VAL Chi-restraints excluded: chain M residue 65 THR Chi-restraints excluded: chain M residue 70 THR Chi-restraints excluded: chain M residue 79 HIS Chi-restraints excluded: chain M residue 99 ILE Chi-restraints excluded: chain M residue 113 VAL Chi-restraints excluded: chain M residue 142 LEU Chi-restraints excluded: chain M residue 150 ILE Chi-restraints excluded: chain N residue 23 VAL Chi-restraints excluded: chain N residue 45 ILE Chi-restraints excluded: chain N residue 47 GLU Chi-restraints excluded: chain N residue 51 VAL Chi-restraints excluded: chain N residue 70 THR Chi-restraints excluded: chain N residue 72 THR Chi-restraints excluded: chain N residue 79 HIS Chi-restraints excluded: chain N residue 113 VAL Chi-restraints excluded: chain O residue 19 ASN Chi-restraints excluded: chain O residue 33 THR Chi-restraints excluded: chain O residue 39 THR Chi-restraints excluded: chain O residue 60 VAL Chi-restraints excluded: chain O residue 63 ASP Chi-restraints excluded: chain O residue 65 THR Chi-restraints excluded: chain O residue 72 THR Chi-restraints excluded: chain O residue 73 VAL Chi-restraints excluded: chain O residue 99 ILE Chi-restraints excluded: chain O residue 110 SER Chi-restraints excluded: chain O residue 132 LEU Chi-restraints excluded: chain O residue 142 LEU Chi-restraints excluded: chain O residue 145 ASP Chi-restraints excluded: chain O residue 150 ILE Chi-restraints excluded: chain P residue 19 ASN Chi-restraints excluded: chain P residue 22 GLN Chi-restraints excluded: chain P residue 23 VAL Chi-restraints excluded: chain P residue 39 THR Chi-restraints excluded: chain P residue 65 THR Chi-restraints excluded: chain P residue 70 THR Chi-restraints excluded: chain P residue 72 THR Chi-restraints excluded: chain P residue 100 THR Chi-restraints excluded: chain P residue 124 THR Chi-restraints excluded: chain P residue 129 ILE Chi-restraints excluded: chain P residue 142 LEU Chi-restraints excluded: chain P residue 143 ASP Chi-restraints excluded: chain Q residue 4 ASP Chi-restraints excluded: chain Q residue 19 ASN Chi-restraints excluded: chain Q residue 23 VAL Chi-restraints excluded: chain Q residue 39 THR Chi-restraints excluded: chain Q residue 70 THR Chi-restraints excluded: chain Q residue 72 THR Chi-restraints excluded: chain Q residue 73 VAL Chi-restraints excluded: chain Q residue 76 ASP Chi-restraints excluded: chain Q residue 79 HIS Chi-restraints excluded: chain Q residue 90 SER Chi-restraints excluded: chain Q residue 124 THR Chi-restraints excluded: chain Q residue 152 THR Chi-restraints excluded: chain Q residue 155 VAL Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 288 random chunks: chunk 268 optimal weight: 30.0000 chunk 31 optimal weight: 40.0000 chunk 158 optimal weight: 0.2980 chunk 203 optimal weight: 6.9990 chunk 157 optimal weight: 8.9990 chunk 234 optimal weight: 0.2980 chunk 155 optimal weight: 10.0000 chunk 277 optimal weight: 6.9990 chunk 173 optimal weight: 4.9990 chunk 169 optimal weight: 6.9990 chunk 128 optimal weight: 20.0000 overall best weight: 3.9186 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 148 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 151 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 75 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 75 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 147 ASN ** D 75 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 55 ASN ** G 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 75 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 75 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 147 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 75 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 141 GLN J 147 ASN ** K 75 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 83 GLN ** O 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7987 moved from start: 1.0660 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.033 23994 Z= 0.206 Angle : 0.579 9.250 32562 Z= 0.299 Chirality : 0.047 0.225 3510 Planarity : 0.003 0.033 4284 Dihedral : 6.591 88.894 3132 Min Nonbonded Distance : 2.100 Molprobity Statistics. All-atom Clashscore : 14.39 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.28 % Favored : 95.72 % Rotamer: Outliers : 9.21 % Allowed : 25.67 % Favored : 65.13 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.33 (0.15), residues: 2898 helix: -1.32 (0.28), residues: 306 sheet: 0.11 (0.20), residues: 756 loop : -1.28 (0.13), residues: 1836 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.001 TRP I 88 HIS 0.002 0.000 HIS J 79 PHE 0.023 0.001 PHE O 21 TYR 0.020 0.002 TYR C 107 ARG 0.004 0.000 ARG K 64 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5796 Ramachandran restraints generated. 2898 Oldfield, 0 Emsley, 2898 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5796 Ramachandran restraints generated. 2898 Oldfield, 0 Emsley, 2898 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1201 residues out of total 2466 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 227 poor density : 974 time to evaluate : 3.042 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 24 GLU cc_start: 0.8028 (pt0) cc_final: 0.7294 (pt0) REVERT: A 37 LYS cc_start: 0.8032 (tttm) cc_final: 0.7447 (tttp) REVERT: A 54 MET cc_start: 0.8236 (mmm) cc_final: 0.8030 (tpp) REVERT: A 57 LYS cc_start: 0.8406 (mmtp) cc_final: 0.7736 (mmtt) REVERT: A 83 GLN cc_start: 0.8761 (tm-30) cc_final: 0.8493 (tm-30) REVERT: A 103 LYS cc_start: 0.8702 (mttp) cc_final: 0.7906 (mtmm) REVERT: A 106 GLU cc_start: 0.8041 (mm-30) cc_final: 0.7517 (mp0) REVERT: A 112 ILE cc_start: 0.8221 (mt) cc_final: 0.7642 (tt) REVERT: A 119 ASP cc_start: 0.8199 (t0) cc_final: 0.7765 (t70) REVERT: A 125 LYS cc_start: 0.7968 (tptt) cc_final: 0.7426 (tptm) REVERT: A 128 GLU cc_start: 0.8789 (mt-10) cc_final: 0.8257 (tt0) REVERT: A 130 LYS cc_start: 0.8548 (mmtp) cc_final: 0.8025 (mmmt) REVERT: R 2 PHE cc_start: 0.8246 (m-80) cc_final: 0.7609 (m-10) REVERT: R 5 ASP cc_start: 0.7661 (t70) cc_final: 0.7080 (t0) REVERT: R 21 PHE cc_start: 0.8858 (p90) cc_final: 0.8607 (p90) REVERT: R 31 ASN cc_start: 0.8587 (p0) cc_final: 0.8119 (t0) REVERT: R 74 MET cc_start: 0.8599 (mtm) cc_final: 0.8098 (mtm) REVERT: R 76 ASP cc_start: 0.8635 (p0) cc_final: 0.8389 (p0) REVERT: R 83 GLN cc_start: 0.8636 (tp40) cc_final: 0.8177 (tm-30) REVERT: R 103 LYS cc_start: 0.8865 (mttp) cc_final: 0.8489 (tptp) REVERT: R 119 ASP cc_start: 0.8123 (t0) cc_final: 0.7572 (t70) REVERT: R 128 GLU cc_start: 0.7427 (OUTLIER) cc_final: 0.7051 (tm-30) REVERT: R 130 LYS cc_start: 0.8836 (mmtp) cc_final: 0.8575 (mmtp) REVERT: R 157 LEU cc_start: 0.9082 (mt) cc_final: 0.8728 (mp) REVERT: C 24 GLU cc_start: 0.8373 (pp20) cc_final: 0.7979 (tm-30) REVERT: C 47 GLU cc_start: 0.7732 (mt-10) cc_final: 0.7430 (tt0) REVERT: C 57 LYS cc_start: 0.8938 (mmtp) cc_final: 0.8603 (mmmt) REVERT: C 77 GLU cc_start: 0.8311 (pm20) cc_final: 0.7632 (mp0) REVERT: C 103 LYS cc_start: 0.8720 (mmtm) cc_final: 0.8450 (mtmm) REVERT: C 109 LYS cc_start: 0.9040 (mmtt) cc_final: 0.8751 (mmmt) REVERT: C 112 ILE cc_start: 0.8647 (mt) cc_final: 0.8003 (tt) REVERT: C 114 ARG cc_start: 0.8483 (mtm180) cc_final: 0.7997 (mpp80) REVERT: C 146 SER cc_start: 0.7579 (m) cc_final: 0.7328 (p) REVERT: C 151 GLN cc_start: 0.8117 (tt0) cc_final: 0.7802 (tt0) REVERT: B 1 MET cc_start: 0.8292 (tpp) cc_final: 0.8063 (tpp) REVERT: B 17 ARG cc_start: 0.8350 (OUTLIER) cc_final: 0.7261 (mpp80) REVERT: B 24 GLU cc_start: 0.8083 (tm-30) cc_final: 0.7623 (tm-30) REVERT: B 34 PHE cc_start: 0.8668 (m-80) cc_final: 0.8146 (m-10) REVERT: B 35 GLN cc_start: 0.7943 (mt0) cc_final: 0.7609 (mt0) REVERT: B 37 LYS cc_start: 0.8318 (tttt) cc_final: 0.8097 (tttp) REVERT: B 83 GLN cc_start: 0.8687 (tp40) cc_final: 0.7979 (tp-100) REVERT: B 103 LYS cc_start: 0.5281 (mmtt) cc_final: 0.4655 (tptp) REVERT: B 112 ILE cc_start: 0.8776 (mt) cc_final: 0.8165 (tt) REVERT: B 141 GLN cc_start: 0.8673 (OUTLIER) cc_final: 0.7870 (mm-40) REVERT: D 1 MET cc_start: 0.8058 (tpp) cc_final: 0.7851 (tpp) REVERT: D 8 ARG cc_start: 0.8208 (ptp-110) cc_final: 0.7853 (ptm160) REVERT: D 24 GLU cc_start: 0.7694 (OUTLIER) cc_final: 0.7170 (tm-30) REVERT: D 30 GLN cc_start: 0.8193 (mm110) cc_final: 0.7857 (pp30) REVERT: D 31 ASN cc_start: 0.8547 (p0) cc_final: 0.7948 (t0) REVERT: D 57 LYS cc_start: 0.9017 (mmtm) cc_final: 0.8242 (mmtt) REVERT: D 75 ASN cc_start: 0.8481 (OUTLIER) cc_final: 0.7728 (t0) REVERT: D 83 GLN cc_start: 0.9173 (tp-100) cc_final: 0.8511 (tp-100) REVERT: D 97 ASN cc_start: 0.7795 (t0) cc_final: 0.7143 (t0) REVERT: D 109 LYS cc_start: 0.8904 (mmmt) cc_final: 0.8679 (mmmt) REVERT: D 116 TYR cc_start: 0.8583 (m-10) cc_final: 0.8372 (m-10) REVERT: D 130 LYS cc_start: 0.8504 (mmmm) cc_final: 0.8236 (mmmt) REVERT: D 136 ASN cc_start: 0.7568 (OUTLIER) cc_final: 0.7066 (p0) REVERT: D 145 ASP cc_start: 0.8572 (t0) cc_final: 0.8272 (m-30) REVERT: D 163 GLU cc_start: 0.8367 (mm-30) cc_final: 0.8100 (mm-30) REVERT: E 2 PHE cc_start: 0.8246 (m-80) cc_final: 0.5526 (t80) REVERT: E 15 PHE cc_start: 0.7537 (m-10) cc_final: 0.7332 (m-10) REVERT: E 24 GLU cc_start: 0.8420 (pp20) cc_final: 0.8021 (pp20) REVERT: E 30 GLN cc_start: 0.8644 (mm110) cc_final: 0.7741 (tp40) REVERT: E 31 ASN cc_start: 0.8436 (p0) cc_final: 0.7598 (t0) REVERT: E 35 GLN cc_start: 0.8285 (mt0) cc_final: 0.7970 (mt0) REVERT: E 48 LYS cc_start: 0.8797 (ttpt) cc_final: 0.8502 (ttpt) REVERT: E 77 GLU cc_start: 0.8212 (mp0) cc_final: 0.7977 (mp0) REVERT: E 83 GLN cc_start: 0.8732 (tp40) cc_final: 0.8204 (tm-30) REVERT: E 87 ASP cc_start: 0.8820 (t0) cc_final: 0.8555 (t0) REVERT: E 90 SER cc_start: 0.8626 (t) cc_final: 0.8137 (p) REVERT: E 98 GLU cc_start: 0.8174 (tp30) cc_final: 0.7559 (tp30) REVERT: E 119 ASP cc_start: 0.8586 (t0) cc_final: 0.8286 (t70) REVERT: E 125 LYS cc_start: 0.8080 (tptt) cc_final: 0.7820 (tptp) REVERT: E 142 LEU cc_start: 0.6782 (pt) cc_final: 0.6425 (pt) REVERT: E 161 TYR cc_start: 0.8712 (p90) cc_final: 0.8138 (p90) REVERT: F 1 MET cc_start: 0.8617 (tpp) cc_final: 0.8045 (tpp) REVERT: F 2 PHE cc_start: 0.7169 (m-80) cc_final: 0.6911 (m-10) REVERT: F 22 GLN cc_start: 0.8118 (tp40) cc_final: 0.7396 (tt0) REVERT: F 24 GLU cc_start: 0.7955 (tm-30) cc_final: 0.7056 (tm-30) REVERT: F 30 GLN cc_start: 0.8374 (mm110) cc_final: 0.7930 (tm-30) REVERT: F 36 CYS cc_start: 0.8408 (t) cc_final: 0.8057 (t) REVERT: F 54 MET cc_start: 0.8533 (mmm) cc_final: 0.8071 (mmt) REVERT: F 70 THR cc_start: 0.8783 (p) cc_final: 0.8483 (t) REVERT: F 112 ILE cc_start: 0.8734 (mt) cc_final: 0.8409 (tt) REVERT: F 135 THR cc_start: 0.8327 (m) cc_final: 0.8003 (p) REVERT: F 141 GLN cc_start: 0.8662 (mm-40) cc_final: 0.8384 (mm-40) REVERT: F 154 GLU cc_start: 0.8264 (pt0) cc_final: 0.7719 (tt0) REVERT: G 31 ASN cc_start: 0.8383 (p0) cc_final: 0.7675 (t0) REVERT: G 35 GLN cc_start: 0.8118 (mt0) cc_final: 0.7838 (mt0) REVERT: G 49 ILE cc_start: 0.8925 (mt) cc_final: 0.8627 (mt) REVERT: G 54 MET cc_start: 0.7611 (mmm) cc_final: 0.7352 (tpp) REVERT: G 75 ASN cc_start: 0.8919 (OUTLIER) cc_final: 0.8634 (t0) REVERT: G 103 LYS cc_start: 0.8626 (mmtp) cc_final: 0.8176 (mtmm) REVERT: G 106 GLU cc_start: 0.8119 (pm20) cc_final: 0.7833 (pm20) REVERT: G 112 ILE cc_start: 0.8464 (mt) cc_final: 0.8014 (tt) REVERT: G 130 LYS cc_start: 0.8599 (mmtp) cc_final: 0.8204 (mmmm) REVERT: G 132 LEU cc_start: 0.8281 (mt) cc_final: 0.8008 (mt) REVERT: G 148 ASN cc_start: 0.7609 (m-40) cc_final: 0.7366 (m110) REVERT: G 149 GLU cc_start: 0.7374 (mp0) cc_final: 0.7021 (mp0) REVERT: G 161 TYR cc_start: 0.8705 (p90) cc_final: 0.8370 (p90) REVERT: H 2 PHE cc_start: 0.7979 (m-80) cc_final: 0.6260 (t80) REVERT: H 24 GLU cc_start: 0.7567 (pt0) cc_final: 0.7288 (pt0) REVERT: H 30 GLN cc_start: 0.8074 (pp30) cc_final: 0.7708 (pp30) REVERT: H 31 ASN cc_start: 0.8648 (p0) cc_final: 0.8262 (t0) REVERT: H 48 LYS cc_start: 0.8795 (ttpt) cc_final: 0.8520 (ttpt) REVERT: H 74 MET cc_start: 0.8482 (mtt) cc_final: 0.8120 (mtm) REVERT: H 91 ILE cc_start: 0.9496 (tt) cc_final: 0.8967 (tp) REVERT: H 103 LYS cc_start: 0.8437 (mmmt) cc_final: 0.8021 (mmtm) REVERT: H 106 GLU cc_start: 0.8615 (tt0) cc_final: 0.8296 (tt0) REVERT: H 128 GLU cc_start: 0.7375 (tp30) cc_final: 0.7074 (tp30) REVERT: H 130 LYS cc_start: 0.8688 (mtpp) cc_final: 0.8341 (mmmm) REVERT: H 137 VAL cc_start: 0.8557 (t) cc_final: 0.8288 (p) REVERT: H 140 LEU cc_start: 0.8103 (OUTLIER) cc_final: 0.7858 (mt) REVERT: H 161 TYR cc_start: 0.8681 (p90) cc_final: 0.8265 (p90) REVERT: I 11 GLU cc_start: 0.6905 (pm20) cc_final: 0.6695 (pm20) REVERT: I 20 LEU cc_start: 0.7806 (mt) cc_final: 0.7574 (mp) REVERT: I 22 GLN cc_start: 0.7801 (mt0) cc_final: 0.7267 (mt0) REVERT: I 30 GLN cc_start: 0.8428 (mm110) cc_final: 0.8070 (tm-30) REVERT: I 70 THR cc_start: 0.7915 (OUTLIER) cc_final: 0.7591 (t) REVERT: I 116 TYR cc_start: 0.8203 (m-80) cc_final: 0.7106 (m-80) REVERT: I 139 GLU cc_start: 0.8456 (tp30) cc_final: 0.7786 (tp30) REVERT: I 146 SER cc_start: 0.8328 (m) cc_final: 0.7849 (p) REVERT: I 154 GLU cc_start: 0.8266 (pt0) cc_final: 0.7702 (tt0) REVERT: I 163 GLU cc_start: 0.7990 (mm-30) cc_final: 0.7718 (mm-30) REVERT: J 8 ARG cc_start: 0.8162 (mtm-85) cc_final: 0.7868 (ptp-110) REVERT: J 14 ASP cc_start: 0.7805 (t0) cc_final: 0.7444 (t0) REVERT: J 31 ASN cc_start: 0.8729 (p0) cc_final: 0.8470 (p0) REVERT: J 45 ILE cc_start: 0.8294 (mt) cc_final: 0.7905 (tt) REVERT: J 47 GLU cc_start: 0.7930 (tp30) cc_final: 0.7404 (tp30) REVERT: J 79 HIS cc_start: 0.8066 (OUTLIER) cc_final: 0.7446 (t-90) REVERT: J 139 GLU cc_start: 0.8636 (tp30) cc_final: 0.7341 (pt0) REVERT: J 149 GLU cc_start: 0.7216 (mp0) cc_final: 0.6646 (mp0) REVERT: K 30 GLN cc_start: 0.8558 (mm110) cc_final: 0.7872 (pp30) REVERT: K 31 ASN cc_start: 0.8817 (p0) cc_final: 0.7845 (t0) REVERT: K 37 LYS cc_start: 0.7600 (tttt) cc_final: 0.7202 (ptmm) REVERT: K 48 LYS cc_start: 0.8342 (ttpt) cc_final: 0.8046 (ttpt) REVERT: K 54 MET cc_start: 0.7971 (mmm) cc_final: 0.7518 (tpp) REVERT: K 74 MET cc_start: 0.8811 (mtp) cc_final: 0.8382 (mtm) REVERT: K 75 ASN cc_start: 0.8693 (OUTLIER) cc_final: 0.8376 (t0) REVERT: K 77 GLU cc_start: 0.7164 (pm20) cc_final: 0.6766 (mp0) REVERT: K 106 GLU cc_start: 0.8607 (tt0) cc_final: 0.8259 (mt-10) REVERT: K 109 LYS cc_start: 0.8433 (mmtp) cc_final: 0.8217 (mmtp) REVERT: K 119 ASP cc_start: 0.8152 (t0) cc_final: 0.7609 (t70) REVERT: K 121 LYS cc_start: 0.8502 (pttp) cc_final: 0.7894 (ptpp) REVERT: K 149 GLU cc_start: 0.8342 (mm-30) cc_final: 0.8008 (tp30) REVERT: K 161 TYR cc_start: 0.8538 (p90) cc_final: 0.8281 (p90) REVERT: L 28 LEU cc_start: 0.8896 (mm) cc_final: 0.8535 (mt) REVERT: L 30 GLN cc_start: 0.8230 (tm-30) cc_final: 0.8018 (pp30) REVERT: L 35 GLN cc_start: 0.8775 (mt0) cc_final: 0.8501 (mt0) REVERT: L 57 LYS cc_start: 0.9062 (mmtp) cc_final: 0.8768 (mmmt) REVERT: L 161 TYR cc_start: 0.8339 (p90) cc_final: 0.8129 (p90) REVERT: M 4 ASP cc_start: 0.8296 (m-30) cc_final: 0.7947 (p0) REVERT: M 24 GLU cc_start: 0.7874 (pt0) cc_final: 0.7433 (pt0) REVERT: M 83 GLN cc_start: 0.8948 (tp-100) cc_final: 0.8735 (tp-100) REVERT: M 98 GLU cc_start: 0.8334 (tp30) cc_final: 0.7914 (tp30) REVERT: M 114 ARG cc_start: 0.7930 (mtm-85) cc_final: 0.7422 (mtm180) REVERT: M 121 LYS cc_start: 0.8550 (ptpt) cc_final: 0.8207 (ptpp) REVERT: M 126 GLU cc_start: 0.8292 (pp20) cc_final: 0.7728 (pp20) REVERT: M 128 GLU cc_start: 0.7507 (pm20) cc_final: 0.6789 (pm20) REVERT: M 139 GLU cc_start: 0.8673 (mm-30) cc_final: 0.8340 (tp30) REVERT: M 146 SER cc_start: 0.8201 (m) cc_final: 0.7776 (p) REVERT: M 154 GLU cc_start: 0.8037 (tt0) cc_final: 0.7680 (pt0) REVERT: M 163 GLU cc_start: 0.7966 (mm-30) cc_final: 0.7604 (mm-30) REVERT: N 4 ASP cc_start: 0.7229 (p0) cc_final: 0.6945 (p0) REVERT: N 24 GLU cc_start: 0.8007 (pt0) cc_final: 0.7168 (pt0) REVERT: N 30 GLN cc_start: 0.8680 (mm110) cc_final: 0.8388 (mm-40) REVERT: N 37 LYS cc_start: 0.7857 (tttt) cc_final: 0.7585 (tttm) REVERT: N 74 MET cc_start: 0.8421 (mmm) cc_final: 0.8185 (mtt) REVERT: N 79 HIS cc_start: 0.8194 (OUTLIER) cc_final: 0.7255 (t70) REVERT: N 91 ILE cc_start: 0.9289 (mt) cc_final: 0.8924 (mm) REVERT: N 103 LYS cc_start: 0.8607 (tppt) cc_final: 0.8265 (tppt) REVERT: N 109 LYS cc_start: 0.8906 (mmtt) cc_final: 0.8405 (mmtt) REVERT: N 112 ILE cc_start: 0.8516 (mt) cc_final: 0.8070 (tt) REVERT: N 139 GLU cc_start: 0.8406 (mm-30) cc_final: 0.7849 (tm-30) REVERT: N 143 ASP cc_start: 0.7621 (p0) cc_final: 0.7215 (p0) REVERT: N 145 ASP cc_start: 0.8357 (p0) cc_final: 0.7884 (p0) REVERT: N 160 ASP cc_start: 0.8655 (m-30) cc_final: 0.7836 (m-30) REVERT: O 4 ASP cc_start: 0.8400 (m-30) cc_final: 0.8059 (p0) REVERT: O 11 GLU cc_start: 0.8501 (tp30) cc_final: 0.8043 (tp30) REVERT: O 14 ASP cc_start: 0.8054 (t0) cc_final: 0.7726 (t0) REVERT: O 54 MET cc_start: 0.7028 (tpp) cc_final: 0.6706 (mmt) REVERT: O 74 MET cc_start: 0.8824 (mtm) cc_final: 0.8078 (mtm) REVERT: O 83 GLN cc_start: 0.8500 (tm-30) cc_final: 0.7968 (tm-30) REVERT: O 119 ASP cc_start: 0.7902 (t0) cc_final: 0.7338 (t70) REVERT: O 130 LYS cc_start: 0.8523 (mmmm) cc_final: 0.8269 (mmmm) REVERT: O 160 ASP cc_start: 0.8430 (m-30) cc_final: 0.7889 (m-30) REVERT: P 8 ARG cc_start: 0.8361 (ptp-110) cc_final: 0.7874 (ptm160) REVERT: P 21 PHE cc_start: 0.8883 (p90) cc_final: 0.8578 (p90) REVERT: P 76 ASP cc_start: 0.8264 (p0) cc_final: 0.7848 (p0) REVERT: P 119 ASP cc_start: 0.8305 (t0) cc_final: 0.7992 (t70) REVERT: P 121 LYS cc_start: 0.8415 (pttp) cc_final: 0.8110 (ptpp) REVERT: P 126 GLU cc_start: 0.8080 (pp20) cc_final: 0.7651 (pp20) REVERT: P 128 GLU cc_start: 0.7513 (pm20) cc_final: 0.6913 (pm20) REVERT: P 130 LYS cc_start: 0.8413 (mmmm) cc_final: 0.8193 (mmmt) REVERT: P 132 LEU cc_start: 0.8291 (mp) cc_final: 0.8032 (tp) REVERT: Q 1 MET cc_start: 0.8537 (mmt) cc_final: 0.8207 (mmm) REVERT: Q 4 ASP cc_start: 0.6903 (OUTLIER) cc_final: 0.6648 (p0) REVERT: Q 24 GLU cc_start: 0.7924 (tm-30) cc_final: 0.7602 (tm-30) REVERT: Q 37 LYS cc_start: 0.8451 (ttmm) cc_final: 0.7790 (ttpp) REVERT: Q 47 GLU cc_start: 0.7507 (mt-10) cc_final: 0.7233 (mt-10) REVERT: Q 112 ILE cc_start: 0.8959 (mt) cc_final: 0.8506 (tt) REVERT: Q 126 GLU cc_start: 0.8589 (pt0) cc_final: 0.7838 (pp20) REVERT: Q 128 GLU cc_start: 0.8017 (pm20) cc_final: 0.7722 (pm20) REVERT: Q 159 LEU cc_start: 0.9092 (OUTLIER) cc_final: 0.8826 (pt) REVERT: Q 160 ASP cc_start: 0.8190 (m-30) cc_final: 0.7357 (m-30) outliers start: 227 outliers final: 184 residues processed: 1115 average time/residue: 0.3673 time to fit residues: 632.6663 Evaluate side-chains 1141 residues out of total 2466 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 198 poor density : 943 time to evaluate : 2.807 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 19 ASN Chi-restraints excluded: chain A residue 23 VAL Chi-restraints excluded: chain A residue 33 THR Chi-restraints excluded: chain A residue 39 THR Chi-restraints excluded: chain A residue 51 VAL Chi-restraints excluded: chain A residue 58 ILE Chi-restraints excluded: chain A residue 72 THR Chi-restraints excluded: chain A residue 142 LEU Chi-restraints excluded: chain A residue 143 ASP Chi-restraints excluded: chain R residue 39 THR Chi-restraints excluded: chain R residue 51 VAL Chi-restraints excluded: chain R residue 55 ASN Chi-restraints excluded: chain R residue 65 THR Chi-restraints excluded: chain R residue 72 THR Chi-restraints excluded: chain R residue 80 ASP Chi-restraints excluded: chain R residue 110 SER Chi-restraints excluded: chain R residue 126 GLU Chi-restraints excluded: chain R residue 128 GLU Chi-restraints excluded: chain R residue 136 ASN Chi-restraints excluded: chain C residue 4 ASP Chi-restraints excluded: chain C residue 14 ASP Chi-restraints excluded: chain C residue 23 VAL Chi-restraints excluded: chain C residue 46 VAL Chi-restraints excluded: chain C residue 51 VAL Chi-restraints excluded: chain C residue 65 THR Chi-restraints excluded: chain C residue 70 THR Chi-restraints excluded: chain C residue 73 VAL Chi-restraints excluded: chain C residue 110 SER Chi-restraints excluded: chain C residue 113 VAL Chi-restraints excluded: chain C residue 123 VAL Chi-restraints excluded: chain C residue 124 THR Chi-restraints excluded: chain C residue 142 LEU Chi-restraints excluded: chain C residue 145 ASP Chi-restraints excluded: chain B residue 5 ASP Chi-restraints excluded: chain B residue 17 ARG Chi-restraints excluded: chain B residue 19 ASN Chi-restraints excluded: chain B residue 23 VAL Chi-restraints excluded: chain B residue 65 THR Chi-restraints excluded: chain B residue 72 THR Chi-restraints excluded: chain B residue 73 VAL Chi-restraints excluded: chain B residue 110 SER Chi-restraints excluded: chain B residue 113 VAL Chi-restraints excluded: chain B residue 137 VAL Chi-restraints excluded: chain B residue 141 GLN Chi-restraints excluded: chain B residue 145 ASP Chi-restraints excluded: chain B residue 146 SER Chi-restraints excluded: chain D residue 12 SER Chi-restraints excluded: chain D residue 19 ASN Chi-restraints excluded: chain D residue 23 VAL Chi-restraints excluded: chain D residue 24 GLU Chi-restraints excluded: chain D residue 39 THR Chi-restraints excluded: chain D residue 72 THR Chi-restraints excluded: chain D residue 73 VAL Chi-restraints excluded: chain D residue 75 ASN Chi-restraints excluded: chain D residue 98 GLU Chi-restraints excluded: chain D residue 110 SER Chi-restraints excluded: chain D residue 136 ASN Chi-restraints excluded: chain D residue 142 LEU Chi-restraints excluded: chain D residue 149 GLU Chi-restraints excluded: chain D residue 152 THR Chi-restraints excluded: chain E residue 39 THR Chi-restraints excluded: chain E residue 46 VAL Chi-restraints excluded: chain E residue 65 THR Chi-restraints excluded: chain E residue 70 THR Chi-restraints excluded: chain E residue 110 SER Chi-restraints excluded: chain E residue 113 VAL Chi-restraints excluded: chain E residue 126 GLU Chi-restraints excluded: chain E residue 136 ASN Chi-restraints excluded: chain F residue 19 ASN Chi-restraints excluded: chain F residue 39 THR Chi-restraints excluded: chain F residue 55 ASN Chi-restraints excluded: chain F residue 65 THR Chi-restraints excluded: chain F residue 72 THR Chi-restraints excluded: chain F residue 110 SER Chi-restraints excluded: chain F residue 152 THR Chi-restraints excluded: chain G residue 19 ASN Chi-restraints excluded: chain G residue 22 GLN Chi-restraints excluded: chain G residue 23 VAL Chi-restraints excluded: chain G residue 33 THR Chi-restraints excluded: chain G residue 39 THR Chi-restraints excluded: chain G residue 68 ASP Chi-restraints excluded: chain G residue 75 ASN Chi-restraints excluded: chain G residue 113 VAL Chi-restraints excluded: chain G residue 142 LEU Chi-restraints excluded: chain G residue 152 THR Chi-restraints excluded: chain H residue 3 VAL Chi-restraints excluded: chain H residue 23 VAL Chi-restraints excluded: chain H residue 34 PHE Chi-restraints excluded: chain H residue 46 VAL Chi-restraints excluded: chain H residue 58 ILE Chi-restraints excluded: chain H residue 65 THR Chi-restraints excluded: chain H residue 110 SER Chi-restraints excluded: chain H residue 140 LEU Chi-restraints excluded: chain H residue 142 LEU Chi-restraints excluded: chain H residue 148 ASN Chi-restraints excluded: chain H residue 152 THR Chi-restraints excluded: chain H residue 155 VAL Chi-restraints excluded: chain I residue 19 ASN Chi-restraints excluded: chain I residue 51 VAL Chi-restraints excluded: chain I residue 65 THR Chi-restraints excluded: chain I residue 70 THR Chi-restraints excluded: chain I residue 72 THR Chi-restraints excluded: chain I residue 113 VAL Chi-restraints excluded: chain I residue 136 ASN Chi-restraints excluded: chain I residue 151 GLN Chi-restraints excluded: chain J residue 19 ASN Chi-restraints excluded: chain J residue 23 VAL Chi-restraints excluded: chain J residue 33 THR Chi-restraints excluded: chain J residue 46 VAL Chi-restraints excluded: chain J residue 72 THR Chi-restraints excluded: chain J residue 73 VAL Chi-restraints excluded: chain J residue 79 HIS Chi-restraints excluded: chain J residue 99 ILE Chi-restraints excluded: chain J residue 113 VAL Chi-restraints excluded: chain J residue 124 THR Chi-restraints excluded: chain J residue 152 THR Chi-restraints excluded: chain J residue 155 VAL Chi-restraints excluded: chain K residue 23 VAL Chi-restraints excluded: chain K residue 33 THR Chi-restraints excluded: chain K residue 39 THR Chi-restraints excluded: chain K residue 45 ILE Chi-restraints excluded: chain K residue 65 THR Chi-restraints excluded: chain K residue 70 THR Chi-restraints excluded: chain K residue 72 THR Chi-restraints excluded: chain K residue 75 ASN Chi-restraints excluded: chain K residue 113 VAL Chi-restraints excluded: chain K residue 122 THR Chi-restraints excluded: chain K residue 123 VAL Chi-restraints excluded: chain K residue 142 LEU Chi-restraints excluded: chain K residue 145 ASP Chi-restraints excluded: chain K residue 147 ASN Chi-restraints excluded: chain K residue 152 THR Chi-restraints excluded: chain L residue 7 THR Chi-restraints excluded: chain L residue 19 ASN Chi-restraints excluded: chain L residue 23 VAL Chi-restraints excluded: chain L residue 51 VAL Chi-restraints excluded: chain L residue 65 THR Chi-restraints excluded: chain L residue 72 THR Chi-restraints excluded: chain L residue 124 THR Chi-restraints excluded: chain L residue 129 ILE Chi-restraints excluded: chain L residue 146 SER Chi-restraints excluded: chain L residue 150 ILE Chi-restraints excluded: chain M residue 19 ASN Chi-restraints excluded: chain M residue 39 THR Chi-restraints excluded: chain M residue 51 VAL Chi-restraints excluded: chain M residue 65 THR Chi-restraints excluded: chain M residue 70 THR Chi-restraints excluded: chain M residue 79 HIS Chi-restraints excluded: chain M residue 99 ILE Chi-restraints excluded: chain M residue 113 VAL Chi-restraints excluded: chain M residue 142 LEU Chi-restraints excluded: chain M residue 150 ILE Chi-restraints excluded: chain N residue 23 VAL Chi-restraints excluded: chain N residue 34 PHE Chi-restraints excluded: chain N residue 45 ILE Chi-restraints excluded: chain N residue 47 GLU Chi-restraints excluded: chain N residue 51 VAL Chi-restraints excluded: chain N residue 72 THR Chi-restraints excluded: chain N residue 79 HIS Chi-restraints excluded: chain N residue 113 VAL Chi-restraints excluded: chain O residue 19 ASN Chi-restraints excluded: chain O residue 33 THR Chi-restraints excluded: chain O residue 39 THR Chi-restraints excluded: chain O residue 60 VAL Chi-restraints excluded: chain O residue 63 ASP Chi-restraints excluded: chain O residue 65 THR Chi-restraints excluded: chain O residue 72 THR Chi-restraints excluded: chain O residue 73 VAL Chi-restraints excluded: chain O residue 99 ILE Chi-restraints excluded: chain O residue 110 SER Chi-restraints excluded: chain O residue 142 LEU Chi-restraints excluded: chain O residue 150 ILE Chi-restraints excluded: chain P residue 19 ASN Chi-restraints excluded: chain P residue 22 GLN Chi-restraints excluded: chain P residue 23 VAL Chi-restraints excluded: chain P residue 39 THR Chi-restraints excluded: chain P residue 65 THR Chi-restraints excluded: chain P residue 70 THR Chi-restraints excluded: chain P residue 72 THR Chi-restraints excluded: chain P residue 73 VAL Chi-restraints excluded: chain P residue 124 THR Chi-restraints excluded: chain P residue 129 ILE Chi-restraints excluded: chain P residue 142 LEU Chi-restraints excluded: chain P residue 143 ASP Chi-restraints excluded: chain Q residue 4 ASP Chi-restraints excluded: chain Q residue 19 ASN Chi-restraints excluded: chain Q residue 23 VAL Chi-restraints excluded: chain Q residue 39 THR Chi-restraints excluded: chain Q residue 45 ILE Chi-restraints excluded: chain Q residue 70 THR Chi-restraints excluded: chain Q residue 72 THR Chi-restraints excluded: chain Q residue 73 VAL Chi-restraints excluded: chain Q residue 79 HIS Chi-restraints excluded: chain Q residue 90 SER Chi-restraints excluded: chain Q residue 124 THR Chi-restraints excluded: chain Q residue 152 THR Chi-restraints excluded: chain Q residue 155 VAL Chi-restraints excluded: chain Q residue 159 LEU Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 288 random chunks: chunk 171 optimal weight: 6.9990 chunk 110 optimal weight: 20.0000 chunk 165 optimal weight: 20.0000 chunk 83 optimal weight: 2.9990 chunk 54 optimal weight: 8.9990 chunk 53 optimal weight: 10.0000 chunk 176 optimal weight: 20.0000 chunk 189 optimal weight: 9.9990 chunk 137 optimal weight: 20.0000 chunk 25 optimal weight: 20.0000 chunk 218 optimal weight: 1.9990 overall best weight: 6.1990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 148 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 151 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 55 ASN ** R 75 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 97 ASN ** B 75 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 148 ASN ** D 75 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 55 ASN ** F 75 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 75 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 75 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 147 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 75 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 89 GLN J 147 ASN ** K 75 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 22 GLN ** L 148 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 83 GLN ** O 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 79 HIS Total number of N/Q/H flips: 9 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8008 moved from start: 1.0838 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.036 23994 Z= 0.278 Angle : 0.614 10.118 32562 Z= 0.319 Chirality : 0.048 0.211 3510 Planarity : 0.004 0.032 4284 Dihedral : 6.822 87.466 3132 Min Nonbonded Distance : 2.085 Molprobity Statistics. All-atom Clashscore : 15.44 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.04 % Favored : 95.96 % Rotamer: Outliers : 9.12 % Allowed : 26.36 % Favored : 64.52 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.36 (0.15), residues: 2898 helix: -1.10 (0.28), residues: 306 sheet: 0.05 (0.20), residues: 756 loop : -1.32 (0.13), residues: 1836 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.001 TRP N 88 HIS 0.003 0.001 HIS J 79 PHE 0.028 0.001 PHE O 21 TYR 0.022 0.002 TYR C 107 ARG 0.005 0.001 ARG G 17 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5796 Ramachandran restraints generated. 2898 Oldfield, 0 Emsley, 2898 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5796 Ramachandran restraints generated. 2898 Oldfield, 0 Emsley, 2898 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1163 residues out of total 2466 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 225 poor density : 938 time to evaluate : 2.849 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 24 GLU cc_start: 0.7969 (pt0) cc_final: 0.7110 (pt0) REVERT: A 30 GLN cc_start: 0.7945 (mm110) cc_final: 0.7738 (pp30) REVERT: A 54 MET cc_start: 0.8259 (mmm) cc_final: 0.7826 (tpp) REVERT: A 57 LYS cc_start: 0.8342 (mmtp) cc_final: 0.7669 (mmtt) REVERT: A 103 LYS cc_start: 0.8691 (mttp) cc_final: 0.7862 (mtmm) REVERT: A 106 GLU cc_start: 0.8048 (mm-30) cc_final: 0.7536 (mp0) REVERT: A 112 ILE cc_start: 0.8240 (mt) cc_final: 0.7687 (tt) REVERT: A 125 LYS cc_start: 0.7909 (tptt) cc_final: 0.7663 (tptm) REVERT: A 128 GLU cc_start: 0.8805 (mt-10) cc_final: 0.8587 (mt-10) REVERT: A 130 LYS cc_start: 0.8574 (mmtp) cc_final: 0.8277 (mmmt) REVERT: R 2 PHE cc_start: 0.8268 (m-80) cc_final: 0.7737 (m-10) REVERT: R 5 ASP cc_start: 0.7807 (t70) cc_final: 0.7184 (t0) REVERT: R 31 ASN cc_start: 0.8601 (p0) cc_final: 0.8196 (t0) REVERT: R 74 MET cc_start: 0.8626 (mtm) cc_final: 0.8163 (mtm) REVERT: R 103 LYS cc_start: 0.8850 (mttp) cc_final: 0.8448 (tptp) REVERT: R 128 GLU cc_start: 0.7477 (OUTLIER) cc_final: 0.7070 (tm-30) REVERT: R 130 LYS cc_start: 0.8820 (mmtp) cc_final: 0.8568 (mmtp) REVERT: C 24 GLU cc_start: 0.8438 (pp20) cc_final: 0.8019 (tm-30) REVERT: C 30 GLN cc_start: 0.8280 (mm110) cc_final: 0.7945 (pp30) REVERT: C 47 GLU cc_start: 0.7653 (mt-10) cc_final: 0.7401 (tt0) REVERT: C 54 MET cc_start: 0.8353 (mmm) cc_final: 0.8012 (tpp) REVERT: C 57 LYS cc_start: 0.8974 (mmtp) cc_final: 0.8641 (mmmt) REVERT: C 77 GLU cc_start: 0.8343 (pm20) cc_final: 0.7590 (mp0) REVERT: C 97 ASN cc_start: 0.8583 (t0) cc_final: 0.8129 (t0) REVERT: C 103 LYS cc_start: 0.8827 (mmtm) cc_final: 0.8505 (mtmm) REVERT: C 109 LYS cc_start: 0.9100 (mmtt) cc_final: 0.8756 (mmmt) REVERT: C 112 ILE cc_start: 0.8648 (mt) cc_final: 0.8283 (tt) REVERT: C 146 SER cc_start: 0.7527 (m) cc_final: 0.7187 (p) REVERT: C 151 GLN cc_start: 0.8210 (tt0) cc_final: 0.7905 (tt0) REVERT: B 17 ARG cc_start: 0.8486 (OUTLIER) cc_final: 0.7385 (mpp80) REVERT: B 34 PHE cc_start: 0.8768 (m-80) cc_final: 0.8255 (m-10) REVERT: B 83 GLN cc_start: 0.8748 (tp40) cc_final: 0.8033 (tp-100) REVERT: B 103 LYS cc_start: 0.5095 (mmtt) cc_final: 0.4608 (tptp) REVERT: B 112 ILE cc_start: 0.8863 (mt) cc_final: 0.8263 (tt) REVERT: B 141 GLN cc_start: 0.8620 (OUTLIER) cc_final: 0.7811 (mm-40) REVERT: D 8 ARG cc_start: 0.8170 (ptp-110) cc_final: 0.7818 (ptm160) REVERT: D 20 LEU cc_start: 0.8518 (mp) cc_final: 0.8076 (mm) REVERT: D 24 GLU cc_start: 0.7672 (OUTLIER) cc_final: 0.7179 (tm-30) REVERT: D 30 GLN cc_start: 0.8039 (mm110) cc_final: 0.7702 (pp30) REVERT: D 31 ASN cc_start: 0.8538 (p0) cc_final: 0.7995 (t0) REVERT: D 75 ASN cc_start: 0.8648 (OUTLIER) cc_final: 0.7793 (t0) REVERT: D 82 ARG cc_start: 0.8658 (ttp80) cc_final: 0.8420 (ttt90) REVERT: D 83 GLN cc_start: 0.9189 (tp-100) cc_final: 0.8568 (tp-100) REVERT: D 97 ASN cc_start: 0.7885 (t0) cc_final: 0.7232 (t0) REVERT: D 109 LYS cc_start: 0.8948 (mmmt) cc_final: 0.8716 (mmmt) REVERT: D 130 LYS cc_start: 0.8511 (mmmm) cc_final: 0.8191 (mmmt) REVERT: D 136 ASN cc_start: 0.7528 (OUTLIER) cc_final: 0.7036 (p0) REVERT: D 163 GLU cc_start: 0.8368 (mm-30) cc_final: 0.8102 (mm-30) REVERT: E 2 PHE cc_start: 0.7990 (m-80) cc_final: 0.5470 (t80) REVERT: E 24 GLU cc_start: 0.8455 (pp20) cc_final: 0.8106 (pp20) REVERT: E 30 GLN cc_start: 0.8590 (mm110) cc_final: 0.7988 (tp40) REVERT: E 31 ASN cc_start: 0.8458 (p0) cc_final: 0.7628 (t0) REVERT: E 35 GLN cc_start: 0.8492 (mt0) cc_final: 0.8158 (mt0) REVERT: E 48 LYS cc_start: 0.8808 (ttpt) cc_final: 0.8501 (ttpt) REVERT: E 77 GLU cc_start: 0.8300 (mp0) cc_final: 0.8050 (mp0) REVERT: E 83 GLN cc_start: 0.8746 (tp40) cc_final: 0.8251 (tm-30) REVERT: E 87 ASP cc_start: 0.8830 (t0) cc_final: 0.8621 (t0) REVERT: E 90 SER cc_start: 0.8643 (t) cc_final: 0.8125 (p) REVERT: E 98 GLU cc_start: 0.8278 (tp30) cc_final: 0.7655 (tp30) REVERT: E 112 ILE cc_start: 0.8239 (mt) cc_final: 0.7980 (mt) REVERT: E 119 ASP cc_start: 0.8583 (t0) cc_final: 0.8276 (t70) REVERT: E 125 LYS cc_start: 0.8155 (tptt) cc_final: 0.7914 (tptp) REVERT: E 142 LEU cc_start: 0.7173 (pt) cc_final: 0.6862 (pt) REVERT: E 160 ASP cc_start: 0.8499 (m-30) cc_final: 0.8207 (m-30) REVERT: E 161 TYR cc_start: 0.8687 (p90) cc_final: 0.7965 (p90) REVERT: F 1 MET cc_start: 0.8608 (tpp) cc_final: 0.8048 (tpp) REVERT: F 2 PHE cc_start: 0.7208 (m-80) cc_final: 0.6713 (m-10) REVERT: F 22 GLN cc_start: 0.8233 (tp40) cc_final: 0.7697 (tt0) REVERT: F 24 GLU cc_start: 0.7918 (tm-30) cc_final: 0.7030 (tm-30) REVERT: F 30 GLN cc_start: 0.8362 (mm110) cc_final: 0.7893 (tm-30) REVERT: F 36 CYS cc_start: 0.8480 (t) cc_final: 0.8171 (t) REVERT: F 54 MET cc_start: 0.8533 (mmm) cc_final: 0.8080 (mmt) REVERT: F 70 THR cc_start: 0.8787 (p) cc_final: 0.8464 (t) REVERT: F 112 ILE cc_start: 0.8753 (mt) cc_final: 0.8349 (tt) REVERT: F 135 THR cc_start: 0.8342 (m) cc_final: 0.7975 (p) REVERT: F 141 GLN cc_start: 0.8634 (mm-40) cc_final: 0.8380 (mm-40) REVERT: F 154 GLU cc_start: 0.8149 (pt0) cc_final: 0.7541 (tt0) REVERT: G 28 LEU cc_start: 0.9081 (mm) cc_final: 0.8731 (mp) REVERT: G 49 ILE cc_start: 0.8965 (mt) cc_final: 0.8693 (mt) REVERT: G 54 MET cc_start: 0.7690 (mmm) cc_final: 0.7456 (tpp) REVERT: G 75 ASN cc_start: 0.8961 (OUTLIER) cc_final: 0.8657 (t0) REVERT: G 103 LYS cc_start: 0.8634 (mmtp) cc_final: 0.8147 (mtmm) REVERT: G 112 ILE cc_start: 0.8476 (mt) cc_final: 0.8070 (tt) REVERT: G 130 LYS cc_start: 0.8538 (mmtp) cc_final: 0.7991 (mmmm) REVERT: G 132 LEU cc_start: 0.8300 (mt) cc_final: 0.8032 (mt) REVERT: G 141 GLN cc_start: 0.8824 (mm-40) cc_final: 0.8485 (tp40) REVERT: G 148 ASN cc_start: 0.7785 (m-40) cc_final: 0.7531 (m110) REVERT: G 149 GLU cc_start: 0.7689 (mp0) cc_final: 0.7326 (mp0) REVERT: G 161 TYR cc_start: 0.8742 (p90) cc_final: 0.8412 (p90) REVERT: H 4 ASP cc_start: 0.8463 (m-30) cc_final: 0.8237 (m-30) REVERT: H 30 GLN cc_start: 0.8156 (pp30) cc_final: 0.7935 (pp30) REVERT: H 31 ASN cc_start: 0.8686 (p0) cc_final: 0.8284 (t0) REVERT: H 48 LYS cc_start: 0.8820 (ttpt) cc_final: 0.8521 (ttpt) REVERT: H 74 MET cc_start: 0.8576 (mtt) cc_final: 0.8214 (mtm) REVERT: H 91 ILE cc_start: 0.9530 (tt) cc_final: 0.8971 (tp) REVERT: H 103 LYS cc_start: 0.8537 (mmmt) cc_final: 0.8125 (mmtm) REVERT: H 106 GLU cc_start: 0.8651 (tt0) cc_final: 0.8310 (tt0) REVERT: H 128 GLU cc_start: 0.7399 (tp30) cc_final: 0.7082 (tp30) REVERT: H 130 LYS cc_start: 0.8669 (mtpp) cc_final: 0.8327 (mmmt) REVERT: H 137 VAL cc_start: 0.8621 (t) cc_final: 0.8387 (p) REVERT: H 140 LEU cc_start: 0.8168 (OUTLIER) cc_final: 0.7911 (mt) REVERT: I 2 PHE cc_start: 0.8158 (m-80) cc_final: 0.7949 (m-80) REVERT: I 4 ASP cc_start: 0.8071 (m-30) cc_final: 0.7138 (p0) REVERT: I 5 ASP cc_start: 0.7766 (m-30) cc_final: 0.7472 (m-30) REVERT: I 11 GLU cc_start: 0.6938 (pm20) cc_final: 0.6738 (pm20) REVERT: I 14 ASP cc_start: 0.8239 (t0) cc_final: 0.7686 (t0) REVERT: I 22 GLN cc_start: 0.7891 (mt0) cc_final: 0.7117 (mt0) REVERT: I 30 GLN cc_start: 0.8435 (mm110) cc_final: 0.8065 (tm-30) REVERT: I 70 THR cc_start: 0.7996 (OUTLIER) cc_final: 0.7691 (t) REVERT: I 130 LYS cc_start: 0.8613 (mmmm) cc_final: 0.8262 (mmmm) REVERT: I 139 GLU cc_start: 0.8460 (tp30) cc_final: 0.7779 (tp30) REVERT: I 154 GLU cc_start: 0.8295 (pt0) cc_final: 0.7717 (tt0) REVERT: I 163 GLU cc_start: 0.7948 (mm-30) cc_final: 0.7675 (mm-30) REVERT: J 8 ARG cc_start: 0.8367 (mtm-85) cc_final: 0.8052 (ptp-110) REVERT: J 14 ASP cc_start: 0.7851 (t0) cc_final: 0.7248 (p0) REVERT: J 28 LEU cc_start: 0.8773 (OUTLIER) cc_final: 0.8462 (mt) REVERT: J 35 GLN cc_start: 0.7788 (mt0) cc_final: 0.7481 (mt0) REVERT: J 37 LYS cc_start: 0.8510 (tttt) cc_final: 0.8163 (tttm) REVERT: J 45 ILE cc_start: 0.8438 (mt) cc_final: 0.8031 (tt) REVERT: J 47 GLU cc_start: 0.8005 (tp30) cc_final: 0.7459 (tp30) REVERT: J 57 LYS cc_start: 0.8971 (mmtm) cc_final: 0.8359 (mmtp) REVERT: J 79 HIS cc_start: 0.8256 (OUTLIER) cc_final: 0.7628 (t-90) REVERT: J 139 GLU cc_start: 0.8620 (tp30) cc_final: 0.8203 (mm-30) REVERT: J 149 GLU cc_start: 0.7261 (mp0) cc_final: 0.6679 (mp0) REVERT: K 30 GLN cc_start: 0.8610 (mm110) cc_final: 0.7964 (pp30) REVERT: K 31 ASN cc_start: 0.8729 (p0) cc_final: 0.7874 (t0) REVERT: K 37 LYS cc_start: 0.7607 (tttt) cc_final: 0.7218 (ptmm) REVERT: K 54 MET cc_start: 0.8060 (mmm) cc_final: 0.7563 (tpp) REVERT: K 75 ASN cc_start: 0.8719 (OUTLIER) cc_final: 0.8393 (t0) REVERT: K 106 GLU cc_start: 0.8572 (tt0) cc_final: 0.8172 (mt-10) REVERT: K 109 LYS cc_start: 0.8432 (mmtp) cc_final: 0.7781 (mmtp) REVERT: K 119 ASP cc_start: 0.8181 (t0) cc_final: 0.7634 (t70) REVERT: K 121 LYS cc_start: 0.8533 (pttp) cc_final: 0.7955 (ptpp) REVERT: K 149 GLU cc_start: 0.8336 (mm-30) cc_final: 0.7999 (tp30) REVERT: K 161 TYR cc_start: 0.8526 (p90) cc_final: 0.8274 (p90) REVERT: L 28 LEU cc_start: 0.9027 (mm) cc_final: 0.8676 (mp) REVERT: L 30 GLN cc_start: 0.8220 (tm-30) cc_final: 0.8003 (pp30) REVERT: L 35 GLN cc_start: 0.8696 (mt0) cc_final: 0.8421 (mt0) REVERT: L 57 LYS cc_start: 0.9050 (mmtp) cc_final: 0.8714 (mmmt) REVERT: M 4 ASP cc_start: 0.8306 (m-30) cc_final: 0.7961 (p0) REVERT: M 24 GLU cc_start: 0.7840 (pt0) cc_final: 0.7503 (pt0) REVERT: M 77 GLU cc_start: 0.8363 (mp0) cc_final: 0.7534 (mp0) REVERT: M 83 GLN cc_start: 0.8950 (tp-100) cc_final: 0.8599 (tm-30) REVERT: M 98 GLU cc_start: 0.8265 (tp30) cc_final: 0.7967 (tp30) REVERT: M 121 LYS cc_start: 0.8525 (ptpt) cc_final: 0.8283 (ptpp) REVERT: M 126 GLU cc_start: 0.8307 (pp20) cc_final: 0.7716 (pp20) REVERT: M 128 GLU cc_start: 0.7682 (pm20) cc_final: 0.6887 (pm20) REVERT: M 130 LYS cc_start: 0.8736 (mmmm) cc_final: 0.8443 (mmmt) REVERT: M 139 GLU cc_start: 0.8675 (mm-30) cc_final: 0.7784 (tp30) REVERT: M 141 GLN cc_start: 0.8575 (OUTLIER) cc_final: 0.7517 (mp10) REVERT: M 146 SER cc_start: 0.8111 (m) cc_final: 0.7734 (p) REVERT: M 154 GLU cc_start: 0.8045 (tt0) cc_final: 0.7681 (pt0) REVERT: M 163 GLU cc_start: 0.7980 (mm-30) cc_final: 0.7604 (mm-30) REVERT: N 4 ASP cc_start: 0.7290 (p0) cc_final: 0.7038 (p0) REVERT: N 24 GLU cc_start: 0.7962 (pt0) cc_final: 0.7426 (pt0) REVERT: N 30 GLN cc_start: 0.8673 (mm110) cc_final: 0.8421 (mm-40) REVERT: N 37 LYS cc_start: 0.7894 (tttt) cc_final: 0.7640 (tttm) REVERT: N 79 HIS cc_start: 0.8275 (OUTLIER) cc_final: 0.7328 (t70) REVERT: N 91 ILE cc_start: 0.9265 (mt) cc_final: 0.8905 (mm) REVERT: N 103 LYS cc_start: 0.8681 (tppt) cc_final: 0.7924 (tppt) REVERT: N 109 LYS cc_start: 0.8857 (mmtt) cc_final: 0.8382 (mmtt) REVERT: N 119 ASP cc_start: 0.8432 (p0) cc_final: 0.7972 (p0) REVERT: N 139 GLU cc_start: 0.8459 (mm-30) cc_final: 0.7907 (tm-30) REVERT: N 143 ASP cc_start: 0.7645 (p0) cc_final: 0.7223 (p0) REVERT: N 145 ASP cc_start: 0.8314 (p0) cc_final: 0.7835 (p0) REVERT: N 160 ASP cc_start: 0.8581 (m-30) cc_final: 0.7493 (m-30) REVERT: N 161 TYR cc_start: 0.9042 (p90) cc_final: 0.8017 (p90) REVERT: N 163 GLU cc_start: 0.7745 (mm-30) cc_final: 0.7483 (mm-30) REVERT: O 4 ASP cc_start: 0.8438 (m-30) cc_final: 0.7847 (p0) REVERT: O 8 ARG cc_start: 0.8542 (ttm170) cc_final: 0.8328 (mtp-110) REVERT: O 11 GLU cc_start: 0.8538 (tp30) cc_final: 0.8034 (tp30) REVERT: O 14 ASP cc_start: 0.8120 (t0) cc_final: 0.7776 (t0) REVERT: O 54 MET cc_start: 0.6992 (tpp) cc_final: 0.6727 (tpt) REVERT: O 74 MET cc_start: 0.8844 (mtm) cc_final: 0.8005 (mtm) REVERT: O 83 GLN cc_start: 0.8495 (tm-30) cc_final: 0.7972 (tm-30) REVERT: O 119 ASP cc_start: 0.7916 (t0) cc_final: 0.7370 (t70) REVERT: O 130 LYS cc_start: 0.8523 (mmmm) cc_final: 0.8265 (mmmm) REVERT: O 160 ASP cc_start: 0.8443 (m-30) cc_final: 0.7845 (m-30) REVERT: P 8 ARG cc_start: 0.8371 (ptp-110) cc_final: 0.7868 (ptm160) REVERT: P 57 LYS cc_start: 0.8681 (mmtt) cc_final: 0.8389 (mmtt) REVERT: P 76 ASP cc_start: 0.8180 (p0) cc_final: 0.7821 (p0) REVERT: P 119 ASP cc_start: 0.8329 (t0) cc_final: 0.7640 (t70) REVERT: P 121 LYS cc_start: 0.8434 (pttp) cc_final: 0.8062 (ptpp) REVERT: P 126 GLU cc_start: 0.8034 (pp20) cc_final: 0.7309 (pp20) REVERT: P 128 GLU cc_start: 0.7471 (pm20) cc_final: 0.6526 (pm20) REVERT: P 130 LYS cc_start: 0.8453 (mmmm) cc_final: 0.8251 (mmmt) REVERT: P 139 GLU cc_start: 0.8487 (tp30) cc_final: 0.8195 (tp30) REVERT: Q 1 MET cc_start: 0.8508 (mmt) cc_final: 0.8183 (mmm) REVERT: Q 24 GLU cc_start: 0.7979 (tm-30) cc_final: 0.7708 (tm-30) REVERT: Q 37 LYS cc_start: 0.8531 (ttmm) cc_final: 0.7939 (ttpp) REVERT: Q 47 GLU cc_start: 0.7496 (mt-10) cc_final: 0.7220 (mt-10) REVERT: Q 74 MET cc_start: 0.8785 (mtm) cc_final: 0.8515 (mtm) REVERT: Q 112 ILE cc_start: 0.8993 (mt) cc_final: 0.8499 (tt) REVERT: Q 142 LEU cc_start: 0.7145 (pt) cc_final: 0.6834 (pt) REVERT: Q 143 ASP cc_start: 0.8565 (m-30) cc_final: 0.8335 (t0) REVERT: Q 159 LEU cc_start: 0.9102 (OUTLIER) cc_final: 0.8897 (pt) outliers start: 225 outliers final: 188 residues processed: 1087 average time/residue: 0.3630 time to fit residues: 602.6611 Evaluate side-chains 1103 residues out of total 2466 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 203 poor density : 900 time to evaluate : 2.746 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 19 ASN Chi-restraints excluded: chain A residue 23 VAL Chi-restraints excluded: chain A residue 33 THR Chi-restraints excluded: chain A residue 39 THR Chi-restraints excluded: chain A residue 51 VAL Chi-restraints excluded: chain A residue 72 THR Chi-restraints excluded: chain A residue 126 GLU Chi-restraints excluded: chain A residue 142 LEU Chi-restraints excluded: chain A residue 143 ASP Chi-restraints excluded: chain R residue 39 THR Chi-restraints excluded: chain R residue 51 VAL Chi-restraints excluded: chain R residue 55 ASN Chi-restraints excluded: chain R residue 65 THR Chi-restraints excluded: chain R residue 72 THR Chi-restraints excluded: chain R residue 110 SER Chi-restraints excluded: chain R residue 126 GLU Chi-restraints excluded: chain R residue 128 GLU Chi-restraints excluded: chain R residue 136 ASN Chi-restraints excluded: chain C residue 4 ASP Chi-restraints excluded: chain C residue 14 ASP Chi-restraints excluded: chain C residue 19 ASN Chi-restraints excluded: chain C residue 23 VAL Chi-restraints excluded: chain C residue 46 VAL Chi-restraints excluded: chain C residue 51 VAL Chi-restraints excluded: chain C residue 65 THR Chi-restraints excluded: chain C residue 70 THR Chi-restraints excluded: chain C residue 110 SER Chi-restraints excluded: chain C residue 113 VAL Chi-restraints excluded: chain C residue 123 VAL Chi-restraints excluded: chain C residue 142 LEU Chi-restraints excluded: chain C residue 145 ASP Chi-restraints excluded: chain C residue 150 ILE Chi-restraints excluded: chain B residue 5 ASP Chi-restraints excluded: chain B residue 17 ARG Chi-restraints excluded: chain B residue 19 ASN Chi-restraints excluded: chain B residue 23 VAL Chi-restraints excluded: chain B residue 65 THR Chi-restraints excluded: chain B residue 72 THR Chi-restraints excluded: chain B residue 73 VAL Chi-restraints excluded: chain B residue 110 SER Chi-restraints excluded: chain B residue 113 VAL Chi-restraints excluded: chain B residue 128 GLU Chi-restraints excluded: chain B residue 137 VAL Chi-restraints excluded: chain B residue 141 GLN Chi-restraints excluded: chain B residue 145 ASP Chi-restraints excluded: chain B residue 146 SER Chi-restraints excluded: chain D residue 12 SER Chi-restraints excluded: chain D residue 19 ASN Chi-restraints excluded: chain D residue 23 VAL Chi-restraints excluded: chain D residue 24 GLU Chi-restraints excluded: chain D residue 39 THR Chi-restraints excluded: chain D residue 72 THR Chi-restraints excluded: chain D residue 73 VAL Chi-restraints excluded: chain D residue 75 ASN Chi-restraints excluded: chain D residue 98 GLU Chi-restraints excluded: chain D residue 110 SER Chi-restraints excluded: chain D residue 136 ASN Chi-restraints excluded: chain D residue 142 LEU Chi-restraints excluded: chain D residue 152 THR Chi-restraints excluded: chain E residue 39 THR Chi-restraints excluded: chain E residue 46 VAL Chi-restraints excluded: chain E residue 65 THR Chi-restraints excluded: chain E residue 70 THR Chi-restraints excluded: chain E residue 73 VAL Chi-restraints excluded: chain E residue 110 SER Chi-restraints excluded: chain E residue 113 VAL Chi-restraints excluded: chain E residue 126 GLU Chi-restraints excluded: chain E residue 136 ASN Chi-restraints excluded: chain F residue 19 ASN Chi-restraints excluded: chain F residue 23 VAL Chi-restraints excluded: chain F residue 39 THR Chi-restraints excluded: chain F residue 55 ASN Chi-restraints excluded: chain F residue 65 THR Chi-restraints excluded: chain F residue 72 THR Chi-restraints excluded: chain F residue 110 SER Chi-restraints excluded: chain F residue 146 SER Chi-restraints excluded: chain F residue 152 THR Chi-restraints excluded: chain G residue 19 ASN Chi-restraints excluded: chain G residue 22 GLN Chi-restraints excluded: chain G residue 23 VAL Chi-restraints excluded: chain G residue 39 THR Chi-restraints excluded: chain G residue 68 ASP Chi-restraints excluded: chain G residue 75 ASN Chi-restraints excluded: chain G residue 113 VAL Chi-restraints excluded: chain G residue 142 LEU Chi-restraints excluded: chain G residue 152 THR Chi-restraints excluded: chain H residue 3 VAL Chi-restraints excluded: chain H residue 23 VAL Chi-restraints excluded: chain H residue 34 PHE Chi-restraints excluded: chain H residue 46 VAL Chi-restraints excluded: chain H residue 58 ILE Chi-restraints excluded: chain H residue 65 THR Chi-restraints excluded: chain H residue 110 SER Chi-restraints excluded: chain H residue 140 LEU Chi-restraints excluded: chain H residue 142 LEU Chi-restraints excluded: chain H residue 148 ASN Chi-restraints excluded: chain H residue 152 THR Chi-restraints excluded: chain H residue 155 VAL Chi-restraints excluded: chain I residue 19 ASN Chi-restraints excluded: chain I residue 51 VAL Chi-restraints excluded: chain I residue 65 THR Chi-restraints excluded: chain I residue 70 THR Chi-restraints excluded: chain I residue 72 THR Chi-restraints excluded: chain I residue 113 VAL Chi-restraints excluded: chain I residue 136 ASN Chi-restraints excluded: chain I residue 151 GLN Chi-restraints excluded: chain J residue 19 ASN Chi-restraints excluded: chain J residue 23 VAL Chi-restraints excluded: chain J residue 28 LEU Chi-restraints excluded: chain J residue 33 THR Chi-restraints excluded: chain J residue 46 VAL Chi-restraints excluded: chain J residue 72 THR Chi-restraints excluded: chain J residue 73 VAL Chi-restraints excluded: chain J residue 79 HIS Chi-restraints excluded: chain J residue 99 ILE Chi-restraints excluded: chain J residue 112 ILE Chi-restraints excluded: chain J residue 124 THR Chi-restraints excluded: chain J residue 152 THR Chi-restraints excluded: chain J residue 155 VAL Chi-restraints excluded: chain K residue 23 VAL Chi-restraints excluded: chain K residue 33 THR Chi-restraints excluded: chain K residue 39 THR Chi-restraints excluded: chain K residue 45 ILE Chi-restraints excluded: chain K residue 65 THR Chi-restraints excluded: chain K residue 68 ASP Chi-restraints excluded: chain K residue 70 THR Chi-restraints excluded: chain K residue 72 THR Chi-restraints excluded: chain K residue 75 ASN Chi-restraints excluded: chain K residue 99 ILE Chi-restraints excluded: chain K residue 113 VAL Chi-restraints excluded: chain K residue 122 THR Chi-restraints excluded: chain K residue 123 VAL Chi-restraints excluded: chain K residue 142 LEU Chi-restraints excluded: chain K residue 145 ASP Chi-restraints excluded: chain K residue 147 ASN Chi-restraints excluded: chain K residue 152 THR Chi-restraints excluded: chain L residue 7 THR Chi-restraints excluded: chain L residue 19 ASN Chi-restraints excluded: chain L residue 23 VAL Chi-restraints excluded: chain L residue 51 VAL Chi-restraints excluded: chain L residue 65 THR Chi-restraints excluded: chain L residue 72 THR Chi-restraints excluded: chain L residue 73 VAL Chi-restraints excluded: chain L residue 124 THR Chi-restraints excluded: chain L residue 146 SER Chi-restraints excluded: chain M residue 19 ASN Chi-restraints excluded: chain M residue 39 THR Chi-restraints excluded: chain M residue 51 VAL Chi-restraints excluded: chain M residue 65 THR Chi-restraints excluded: chain M residue 70 THR Chi-restraints excluded: chain M residue 79 HIS Chi-restraints excluded: chain M residue 90 SER Chi-restraints excluded: chain M residue 99 ILE Chi-restraints excluded: chain M residue 113 VAL Chi-restraints excluded: chain M residue 141 GLN Chi-restraints excluded: chain M residue 150 ILE Chi-restraints excluded: chain N residue 23 VAL Chi-restraints excluded: chain N residue 34 PHE Chi-restraints excluded: chain N residue 45 ILE Chi-restraints excluded: chain N residue 47 GLU Chi-restraints excluded: chain N residue 51 VAL Chi-restraints excluded: chain N residue 72 THR Chi-restraints excluded: chain N residue 79 HIS Chi-restraints excluded: chain N residue 113 VAL Chi-restraints excluded: chain O residue 19 ASN Chi-restraints excluded: chain O residue 36 CYS Chi-restraints excluded: chain O residue 39 THR Chi-restraints excluded: chain O residue 60 VAL Chi-restraints excluded: chain O residue 63 ASP Chi-restraints excluded: chain O residue 65 THR Chi-restraints excluded: chain O residue 72 THR Chi-restraints excluded: chain O residue 73 VAL Chi-restraints excluded: chain O residue 99 ILE Chi-restraints excluded: chain O residue 110 SER Chi-restraints excluded: chain O residue 132 LEU Chi-restraints excluded: chain O residue 150 ILE Chi-restraints excluded: chain P residue 19 ASN Chi-restraints excluded: chain P residue 22 GLN Chi-restraints excluded: chain P residue 23 VAL Chi-restraints excluded: chain P residue 39 THR Chi-restraints excluded: chain P residue 65 THR Chi-restraints excluded: chain P residue 70 THR Chi-restraints excluded: chain P residue 72 THR Chi-restraints excluded: chain P residue 73 VAL Chi-restraints excluded: chain P residue 124 THR Chi-restraints excluded: chain P residue 129 ILE Chi-restraints excluded: chain P residue 142 LEU Chi-restraints excluded: chain P residue 143 ASP Chi-restraints excluded: chain Q residue 4 ASP Chi-restraints excluded: chain Q residue 19 ASN Chi-restraints excluded: chain Q residue 23 VAL Chi-restraints excluded: chain Q residue 39 THR Chi-restraints excluded: chain Q residue 45 ILE Chi-restraints excluded: chain Q residue 55 ASN Chi-restraints excluded: chain Q residue 70 THR Chi-restraints excluded: chain Q residue 72 THR Chi-restraints excluded: chain Q residue 73 VAL Chi-restraints excluded: chain Q residue 79 HIS Chi-restraints excluded: chain Q residue 90 SER Chi-restraints excluded: chain Q residue 124 THR Chi-restraints excluded: chain Q residue 152 THR Chi-restraints excluded: chain Q residue 155 VAL Chi-restraints excluded: chain Q residue 159 LEU Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 288 random chunks: chunk 252 optimal weight: 30.0000 chunk 265 optimal weight: 40.0000 chunk 242 optimal weight: 9.9990 chunk 258 optimal weight: 9.9990 chunk 155 optimal weight: 8.9990 chunk 112 optimal weight: 30.0000 chunk 203 optimal weight: 9.9990 chunk 79 optimal weight: 10.0000 chunk 233 optimal weight: 8.9990 chunk 244 optimal weight: 10.0000 chunk 257 optimal weight: 7.9990 overall best weight: 9.1990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 19 ASN A 55 ASN ** A 148 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 151 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 75 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 75 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 75 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 141 GLN F 55 ASN ** F 75 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 75 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 75 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 147 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 136 ASN J 147 ASN K 75 ASN ** L 148 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 83 GLN ** O 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 8 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8032 moved from start: 1.1018 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.043 23994 Z= 0.379 Angle : 0.665 9.659 32562 Z= 0.347 Chirality : 0.049 0.223 3510 Planarity : 0.004 0.033 4284 Dihedral : 7.232 85.465 3132 Min Nonbonded Distance : 2.089 Molprobity Statistics. All-atom Clashscore : 17.13 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.62 % Favored : 95.38 % Rotamer: Outliers : 9.16 % Allowed : 26.44 % Favored : 64.40 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.47 (0.15), residues: 2898 helix: -0.97 (0.29), residues: 306 sheet: -0.12 (0.20), residues: 756 loop : -1.40 (0.13), residues: 1836 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.020 0.002 TRP N 88 HIS 0.005 0.001 HIS J 79 PHE 0.034 0.002 PHE O 21 TYR 0.023 0.002 TYR C 107 ARG 0.005 0.001 ARG R 56 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5796 Ramachandran restraints generated. 2898 Oldfield, 0 Emsley, 2898 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5796 Ramachandran restraints generated. 2898 Oldfield, 0 Emsley, 2898 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1151 residues out of total 2466 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 226 poor density : 925 time to evaluate : 2.765 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 24 GLU cc_start: 0.7952 (pt0) cc_final: 0.7146 (pt0) REVERT: A 30 GLN cc_start: 0.8025 (mm110) cc_final: 0.7651 (pp30) REVERT: A 54 MET cc_start: 0.8272 (mmm) cc_final: 0.7947 (tpp) REVERT: A 57 LYS cc_start: 0.8352 (mmtp) cc_final: 0.7673 (mmtt) REVERT: A 103 LYS cc_start: 0.8663 (mttp) cc_final: 0.7905 (mtmm) REVERT: A 106 GLU cc_start: 0.8065 (mm-30) cc_final: 0.7562 (mp0) REVERT: A 112 ILE cc_start: 0.8215 (mt) cc_final: 0.7650 (tt) REVERT: A 128 GLU cc_start: 0.8809 (mt-10) cc_final: 0.8280 (tt0) REVERT: A 139 GLU cc_start: 0.8300 (tp30) cc_final: 0.7986 (tp30) REVERT: A 148 ASN cc_start: 0.8114 (m-40) cc_final: 0.7655 (m110) REVERT: R 2 PHE cc_start: 0.8206 (m-80) cc_final: 0.7787 (m-10) REVERT: R 5 ASP cc_start: 0.7972 (t70) cc_final: 0.7426 (t0) REVERT: R 31 ASN cc_start: 0.8651 (p0) cc_final: 0.8297 (t0) REVERT: R 34 PHE cc_start: 0.8909 (m-10) cc_final: 0.7886 (m-10) REVERT: R 83 GLN cc_start: 0.8660 (tp40) cc_final: 0.8223 (tm-30) REVERT: R 103 LYS cc_start: 0.8858 (mttp) cc_final: 0.8592 (mmtt) REVERT: R 128 GLU cc_start: 0.7473 (OUTLIER) cc_final: 0.7047 (tm-30) REVERT: C 24 GLU cc_start: 0.8307 (pp20) cc_final: 0.7919 (tm-30) REVERT: C 47 GLU cc_start: 0.7465 (mt-10) cc_final: 0.7162 (tt0) REVERT: C 54 MET cc_start: 0.8425 (mmm) cc_final: 0.8066 (tpp) REVERT: C 77 GLU cc_start: 0.8396 (pm20) cc_final: 0.7582 (mp0) REVERT: C 97 ASN cc_start: 0.8535 (t0) cc_final: 0.8268 (t0) REVERT: C 103 LYS cc_start: 0.8809 (mmtm) cc_final: 0.8454 (mtmm) REVERT: C 109 LYS cc_start: 0.9011 (mmtt) cc_final: 0.8701 (mmmt) REVERT: C 112 ILE cc_start: 0.8722 (mt) cc_final: 0.8246 (tt) REVERT: C 146 SER cc_start: 0.7534 (m) cc_final: 0.7191 (p) REVERT: C 151 GLN cc_start: 0.8231 (tt0) cc_final: 0.7983 (tt0) REVERT: B 17 ARG cc_start: 0.8432 (OUTLIER) cc_final: 0.7332 (mpp80) REVERT: B 24 GLU cc_start: 0.7972 (tm-30) cc_final: 0.7714 (tm-30) REVERT: B 34 PHE cc_start: 0.8880 (m-80) cc_final: 0.8471 (m-10) REVERT: B 83 GLN cc_start: 0.8809 (tp40) cc_final: 0.7811 (tp-100) REVERT: B 95 GLN cc_start: 0.8360 (tt0) cc_final: 0.8125 (tt0) REVERT: B 112 ILE cc_start: 0.8873 (mt) cc_final: 0.8320 (tt) REVERT: B 141 GLN cc_start: 0.8549 (OUTLIER) cc_final: 0.6994 (mp10) REVERT: D 8 ARG cc_start: 0.8171 (ptp-110) cc_final: 0.7815 (ptm160) REVERT: D 24 GLU cc_start: 0.7859 (OUTLIER) cc_final: 0.7247 (tm-30) REVERT: D 30 GLN cc_start: 0.8146 (mm110) cc_final: 0.7837 (pp30) REVERT: D 31 ASN cc_start: 0.8568 (p0) cc_final: 0.8123 (t0) REVERT: D 47 GLU cc_start: 0.8088 (tp30) cc_final: 0.7669 (tp30) REVERT: D 75 ASN cc_start: 0.8766 (OUTLIER) cc_final: 0.7863 (t0) REVERT: D 109 LYS cc_start: 0.8979 (mmmt) cc_final: 0.8753 (mmmt) REVERT: D 112 ILE cc_start: 0.8447 (mt) cc_final: 0.7968 (mt) REVERT: D 114 ARG cc_start: 0.8427 (mtm180) cc_final: 0.8197 (mpp80) REVERT: D 128 GLU cc_start: 0.7803 (mm-30) cc_final: 0.7540 (mm-30) REVERT: D 130 LYS cc_start: 0.8526 (mmmm) cc_final: 0.8202 (mmmt) REVERT: D 136 ASN cc_start: 0.7540 (OUTLIER) cc_final: 0.7047 (p0) REVERT: D 145 ASP cc_start: 0.8526 (t0) cc_final: 0.8303 (m-30) REVERT: D 163 GLU cc_start: 0.8332 (mm-30) cc_final: 0.8051 (mm-30) REVERT: E 5 ASP cc_start: 0.8550 (t0) cc_final: 0.8208 (t0) REVERT: E 24 GLU cc_start: 0.8444 (pp20) cc_final: 0.8087 (pp20) REVERT: E 30 GLN cc_start: 0.8558 (mm110) cc_final: 0.8022 (tp40) REVERT: E 31 ASN cc_start: 0.8486 (p0) cc_final: 0.7612 (t0) REVERT: E 35 GLN cc_start: 0.8515 (mt0) cc_final: 0.7951 (mt0) REVERT: E 48 LYS cc_start: 0.8804 (ttpt) cc_final: 0.8581 (ttpt) REVERT: E 83 GLN cc_start: 0.8704 (tp40) cc_final: 0.8294 (tm-30) REVERT: E 87 ASP cc_start: 0.8851 (t0) cc_final: 0.8584 (t0) REVERT: E 98 GLU cc_start: 0.8331 (tp30) cc_final: 0.7747 (tp30) REVERT: E 112 ILE cc_start: 0.8084 (mt) cc_final: 0.7829 (mt) REVERT: E 119 ASP cc_start: 0.8561 (t0) cc_final: 0.8263 (t70) REVERT: E 142 LEU cc_start: 0.7418 (pt) cc_final: 0.7158 (pt) REVERT: E 154 GLU cc_start: 0.8437 (pt0) cc_final: 0.7582 (tt0) REVERT: E 160 ASP cc_start: 0.8483 (m-30) cc_final: 0.8179 (m-30) REVERT: E 161 TYR cc_start: 0.8652 (p90) cc_final: 0.7832 (p90) REVERT: F 1 MET cc_start: 0.8570 (tpp) cc_final: 0.8301 (tpp) REVERT: F 2 PHE cc_start: 0.7336 (m-80) cc_final: 0.6841 (m-10) REVERT: F 22 GLN cc_start: 0.8230 (tp40) cc_final: 0.7731 (tt0) REVERT: F 24 GLU cc_start: 0.7882 (tm-30) cc_final: 0.7432 (tm-30) REVERT: F 30 GLN cc_start: 0.8409 (mm110) cc_final: 0.7914 (tm-30) REVERT: F 35 GLN cc_start: 0.8023 (mt0) cc_final: 0.7693 (mt0) REVERT: F 36 CYS cc_start: 0.8647 (t) cc_final: 0.8390 (t) REVERT: F 70 THR cc_start: 0.8786 (p) cc_final: 0.8451 (t) REVERT: F 112 ILE cc_start: 0.8675 (mt) cc_final: 0.8232 (tt) REVERT: F 135 THR cc_start: 0.8288 (m) cc_final: 0.7873 (p) REVERT: F 139 GLU cc_start: 0.8479 (tp30) cc_final: 0.7057 (pt0) REVERT: F 141 GLN cc_start: 0.8626 (mm-40) cc_final: 0.8416 (mm-40) REVERT: F 154 GLU cc_start: 0.8102 (pt0) cc_final: 0.7484 (tt0) REVERT: G 28 LEU cc_start: 0.9126 (mm) cc_final: 0.8774 (mp) REVERT: G 47 GLU cc_start: 0.7966 (tt0) cc_final: 0.7442 (tt0) REVERT: G 49 ILE cc_start: 0.8986 (mt) cc_final: 0.8747 (mt) REVERT: G 75 ASN cc_start: 0.9041 (OUTLIER) cc_final: 0.8405 (t0) REVERT: G 103 LYS cc_start: 0.8622 (mmtp) cc_final: 0.8192 (mtmm) REVERT: G 112 ILE cc_start: 0.8594 (mt) cc_final: 0.8099 (tt) REVERT: G 130 LYS cc_start: 0.8534 (mmtp) cc_final: 0.7986 (mmmm) REVERT: G 141 GLN cc_start: 0.8809 (mm-40) cc_final: 0.8506 (tp40) REVERT: G 161 TYR cc_start: 0.8788 (p90) cc_final: 0.8443 (p90) REVERT: H 19 ASN cc_start: 0.7638 (OUTLIER) cc_final: 0.7169 (m110) REVERT: H 30 GLN cc_start: 0.8284 (pp30) cc_final: 0.7926 (pp30) REVERT: H 31 ASN cc_start: 0.8544 (p0) cc_final: 0.8299 (t0) REVERT: H 48 LYS cc_start: 0.8833 (ttpt) cc_final: 0.8511 (ttpt) REVERT: H 54 MET cc_start: 0.8131 (mmm) cc_final: 0.7796 (tpp) REVERT: H 74 MET cc_start: 0.8557 (mtt) cc_final: 0.8226 (mtm) REVERT: H 91 ILE cc_start: 0.9528 (tt) cc_final: 0.9316 (tp) REVERT: H 103 LYS cc_start: 0.8560 (mmmt) cc_final: 0.8198 (mmtm) REVERT: H 128 GLU cc_start: 0.7613 (tp30) cc_final: 0.7285 (tp30) REVERT: H 130 LYS cc_start: 0.8646 (mtpp) cc_final: 0.8406 (mmmm) REVERT: H 137 VAL cc_start: 0.8683 (t) cc_final: 0.8459 (p) REVERT: H 140 LEU cc_start: 0.8223 (OUTLIER) cc_final: 0.7906 (mt) REVERT: I 11 GLU cc_start: 0.6935 (pm20) cc_final: 0.6730 (pm20) REVERT: I 22 GLN cc_start: 0.7938 (mt0) cc_final: 0.7578 (mt0) REVERT: I 70 THR cc_start: 0.8048 (OUTLIER) cc_final: 0.7757 (t) REVERT: I 121 LYS cc_start: 0.8804 (pttp) cc_final: 0.8579 (ptpt) REVERT: I 154 GLU cc_start: 0.8324 (pt0) cc_final: 0.7768 (tt0) REVERT: I 163 GLU cc_start: 0.8053 (mm-30) cc_final: 0.7798 (mm-30) REVERT: J 8 ARG cc_start: 0.8253 (mtm-85) cc_final: 0.7991 (ptp-110) REVERT: J 28 LEU cc_start: 0.8819 (OUTLIER) cc_final: 0.8574 (mt) REVERT: J 45 ILE cc_start: 0.8540 (mt) cc_final: 0.8113 (tt) REVERT: J 47 GLU cc_start: 0.8004 (tp30) cc_final: 0.7537 (tp30) REVERT: J 79 HIS cc_start: 0.8297 (OUTLIER) cc_final: 0.7664 (t-90) REVERT: J 149 GLU cc_start: 0.7407 (mp0) cc_final: 0.6905 (mp0) REVERT: K 7 THR cc_start: 0.8634 (m) cc_final: 0.8411 (p) REVERT: K 30 GLN cc_start: 0.8644 (mm110) cc_final: 0.8311 (pp30) REVERT: K 31 ASN cc_start: 0.8715 (p0) cc_final: 0.7870 (t0) REVERT: K 37 LYS cc_start: 0.7638 (tttt) cc_final: 0.7315 (ptmm) REVERT: K 106 GLU cc_start: 0.8574 (tt0) cc_final: 0.8188 (mt-10) REVERT: K 109 LYS cc_start: 0.8316 (mmtp) cc_final: 0.7667 (mmtp) REVERT: K 112 ILE cc_start: 0.8256 (OUTLIER) cc_final: 0.7639 (tt) REVERT: K 119 ASP cc_start: 0.8200 (t0) cc_final: 0.7558 (t70) REVERT: K 121 LYS cc_start: 0.8589 (pttp) cc_final: 0.7958 (ptpp) REVERT: K 143 ASP cc_start: 0.7690 (p0) cc_final: 0.7299 (p0) REVERT: K 161 TYR cc_start: 0.8613 (p90) cc_final: 0.8312 (p90) REVERT: L 1 MET cc_start: 0.8597 (tpp) cc_final: 0.8353 (tpt) REVERT: L 28 LEU cc_start: 0.8958 (mm) cc_final: 0.8598 (mp) REVERT: L 30 GLN cc_start: 0.8336 (tm-30) cc_final: 0.8132 (pp30) REVERT: L 35 GLN cc_start: 0.8697 (mt0) cc_final: 0.8404 (mt0) REVERT: L 57 LYS cc_start: 0.9037 (mmtp) cc_final: 0.8667 (mmmt) REVERT: M 4 ASP cc_start: 0.8229 (m-30) cc_final: 0.7917 (p0) REVERT: M 24 GLU cc_start: 0.7808 (pt0) cc_final: 0.7424 (pt0) REVERT: M 83 GLN cc_start: 0.8950 (tp-100) cc_final: 0.8616 (tm-30) REVERT: M 97 ASN cc_start: 0.8430 (t0) cc_final: 0.7738 (t0) REVERT: M 121 LYS cc_start: 0.8473 (ptpt) cc_final: 0.8185 (ptpp) REVERT: M 126 GLU cc_start: 0.8252 (pp20) cc_final: 0.7607 (pp20) REVERT: M 128 GLU cc_start: 0.7727 (pm20) cc_final: 0.6958 (pm20) REVERT: M 130 LYS cc_start: 0.8708 (mmmm) cc_final: 0.8399 (mmmt) REVERT: M 139 GLU cc_start: 0.8742 (mm-30) cc_final: 0.8004 (tp30) REVERT: M 141 GLN cc_start: 0.8655 (OUTLIER) cc_final: 0.7570 (mp10) REVERT: M 146 SER cc_start: 0.7586 (m) cc_final: 0.7288 (p) REVERT: M 154 GLU cc_start: 0.8069 (tt0) cc_final: 0.7757 (pt0) REVERT: N 4 ASP cc_start: 0.7334 (p0) cc_final: 0.7032 (p0) REVERT: N 24 GLU cc_start: 0.7966 (pt0) cc_final: 0.7621 (pt0) REVERT: N 30 GLN cc_start: 0.8452 (mm110) cc_final: 0.8173 (tm-30) REVERT: N 37 LYS cc_start: 0.7958 (tttt) cc_final: 0.7745 (tttm) REVERT: N 76 ASP cc_start: 0.8248 (p0) cc_final: 0.7707 (p0) REVERT: N 79 HIS cc_start: 0.8432 (OUTLIER) cc_final: 0.7448 (t70) REVERT: N 91 ILE cc_start: 0.9235 (mt) cc_final: 0.8982 (mm) REVERT: N 109 LYS cc_start: 0.8749 (mmtt) cc_final: 0.8311 (mmtt) REVERT: N 119 ASP cc_start: 0.8348 (p0) cc_final: 0.8002 (p0) REVERT: N 139 GLU cc_start: 0.8477 (mm-30) cc_final: 0.7931 (tm-30) REVERT: N 143 ASP cc_start: 0.7781 (p0) cc_final: 0.7539 (p0) REVERT: N 145 ASP cc_start: 0.8292 (p0) cc_final: 0.7832 (p0) REVERT: N 160 ASP cc_start: 0.8622 (m-30) cc_final: 0.7753 (m-30) REVERT: O 11 GLU cc_start: 0.8531 (tp30) cc_final: 0.7934 (tp30) REVERT: O 22 GLN cc_start: 0.8227 (mt0) cc_final: 0.7871 (mt0) REVERT: O 54 MET cc_start: 0.7062 (tpp) cc_final: 0.6854 (mmt) REVERT: O 74 MET cc_start: 0.8871 (mtm) cc_final: 0.7974 (mtm) REVERT: O 83 GLN cc_start: 0.8633 (tm-30) cc_final: 0.8084 (tm-30) REVERT: P 76 ASP cc_start: 0.8229 (p0) cc_final: 0.7867 (p0) REVERT: P 119 ASP cc_start: 0.8329 (t0) cc_final: 0.8025 (t70) REVERT: P 121 LYS cc_start: 0.8383 (pttp) cc_final: 0.7986 (ptpp) REVERT: P 126 GLU cc_start: 0.8138 (pp20) cc_final: 0.7399 (pp20) REVERT: P 128 GLU cc_start: 0.7559 (pm20) cc_final: 0.6615 (pm20) REVERT: P 130 LYS cc_start: 0.8384 (mmmm) cc_final: 0.8162 (mmmt) REVERT: P 139 GLU cc_start: 0.8525 (tp30) cc_final: 0.8178 (tp30) REVERT: Q 1 MET cc_start: 0.8440 (mmt) cc_final: 0.8122 (mmm) REVERT: Q 4 ASP cc_start: 0.6913 (OUTLIER) cc_final: 0.6670 (p0) REVERT: Q 24 GLU cc_start: 0.8021 (tm-30) cc_final: 0.7804 (tm-30) REVERT: Q 37 LYS cc_start: 0.8572 (ttmm) cc_final: 0.7974 (ttpp) REVERT: Q 47 GLU cc_start: 0.7581 (mt-10) cc_final: 0.7230 (mt-10) REVERT: Q 74 MET cc_start: 0.8757 (mtm) cc_final: 0.8386 (mtm) REVERT: Q 112 ILE cc_start: 0.8983 (mt) cc_final: 0.8514 (tt) REVERT: Q 142 LEU cc_start: 0.7248 (pt) cc_final: 0.6917 (pt) REVERT: Q 143 ASP cc_start: 0.8670 (m-30) cc_final: 0.8438 (t70) outliers start: 226 outliers final: 194 residues processed: 1080 average time/residue: 0.3697 time to fit residues: 609.9483 Evaluate side-chains 1124 residues out of total 2466 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 210 poor density : 914 time to evaluate : 2.936 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 19 ASN Chi-restraints excluded: chain A residue 23 VAL Chi-restraints excluded: chain A residue 33 THR Chi-restraints excluded: chain A residue 39 THR Chi-restraints excluded: chain A residue 51 VAL Chi-restraints excluded: chain A residue 72 THR Chi-restraints excluded: chain A residue 126 GLU Chi-restraints excluded: chain A residue 142 LEU Chi-restraints excluded: chain A residue 143 ASP Chi-restraints excluded: chain R residue 19 ASN Chi-restraints excluded: chain R residue 39 THR Chi-restraints excluded: chain R residue 51 VAL Chi-restraints excluded: chain R residue 65 THR Chi-restraints excluded: chain R residue 72 THR Chi-restraints excluded: chain R residue 110 SER Chi-restraints excluded: chain R residue 126 GLU Chi-restraints excluded: chain R residue 128 GLU Chi-restraints excluded: chain R residue 136 ASN Chi-restraints excluded: chain C residue 4 ASP Chi-restraints excluded: chain C residue 14 ASP Chi-restraints excluded: chain C residue 19 ASN Chi-restraints excluded: chain C residue 23 VAL Chi-restraints excluded: chain C residue 46 VAL Chi-restraints excluded: chain C residue 51 VAL Chi-restraints excluded: chain C residue 65 THR Chi-restraints excluded: chain C residue 70 THR Chi-restraints excluded: chain C residue 110 SER Chi-restraints excluded: chain C residue 113 VAL Chi-restraints excluded: chain C residue 123 VAL Chi-restraints excluded: chain C residue 142 LEU Chi-restraints excluded: chain C residue 145 ASP Chi-restraints excluded: chain C residue 150 ILE Chi-restraints excluded: chain B residue 5 ASP Chi-restraints excluded: chain B residue 17 ARG Chi-restraints excluded: chain B residue 19 ASN Chi-restraints excluded: chain B residue 23 VAL Chi-restraints excluded: chain B residue 65 THR Chi-restraints excluded: chain B residue 72 THR Chi-restraints excluded: chain B residue 73 VAL Chi-restraints excluded: chain B residue 110 SER Chi-restraints excluded: chain B residue 113 VAL Chi-restraints excluded: chain B residue 137 VAL Chi-restraints excluded: chain B residue 141 GLN Chi-restraints excluded: chain B residue 145 ASP Chi-restraints excluded: chain B residue 146 SER Chi-restraints excluded: chain B residue 150 ILE Chi-restraints excluded: chain D residue 12 SER Chi-restraints excluded: chain D residue 19 ASN Chi-restraints excluded: chain D residue 23 VAL Chi-restraints excluded: chain D residue 24 GLU Chi-restraints excluded: chain D residue 39 THR Chi-restraints excluded: chain D residue 72 THR Chi-restraints excluded: chain D residue 73 VAL Chi-restraints excluded: chain D residue 75 ASN Chi-restraints excluded: chain D residue 98 GLU Chi-restraints excluded: chain D residue 110 SER Chi-restraints excluded: chain D residue 136 ASN Chi-restraints excluded: chain D residue 142 LEU Chi-restraints excluded: chain D residue 152 THR Chi-restraints excluded: chain E residue 23 VAL Chi-restraints excluded: chain E residue 39 THR Chi-restraints excluded: chain E residue 65 THR Chi-restraints excluded: chain E residue 72 THR Chi-restraints excluded: chain E residue 73 VAL Chi-restraints excluded: chain E residue 113 VAL Chi-restraints excluded: chain E residue 126 GLU Chi-restraints excluded: chain E residue 136 ASN Chi-restraints excluded: chain F residue 19 ASN Chi-restraints excluded: chain F residue 23 VAL Chi-restraints excluded: chain F residue 39 THR Chi-restraints excluded: chain F residue 55 ASN Chi-restraints excluded: chain F residue 65 THR Chi-restraints excluded: chain F residue 72 THR Chi-restraints excluded: chain F residue 73 VAL Chi-restraints excluded: chain F residue 110 SER Chi-restraints excluded: chain F residue 146 SER Chi-restraints excluded: chain F residue 150 ILE Chi-restraints excluded: chain F residue 152 THR Chi-restraints excluded: chain G residue 22 GLN Chi-restraints excluded: chain G residue 23 VAL Chi-restraints excluded: chain G residue 39 THR Chi-restraints excluded: chain G residue 68 ASP Chi-restraints excluded: chain G residue 75 ASN Chi-restraints excluded: chain G residue 113 VAL Chi-restraints excluded: chain G residue 124 THR Chi-restraints excluded: chain G residue 142 LEU Chi-restraints excluded: chain G residue 152 THR Chi-restraints excluded: chain H residue 3 VAL Chi-restraints excluded: chain H residue 19 ASN Chi-restraints excluded: chain H residue 23 VAL Chi-restraints excluded: chain H residue 34 PHE Chi-restraints excluded: chain H residue 46 VAL Chi-restraints excluded: chain H residue 58 ILE Chi-restraints excluded: chain H residue 65 THR Chi-restraints excluded: chain H residue 110 SER Chi-restraints excluded: chain H residue 140 LEU Chi-restraints excluded: chain H residue 148 ASN Chi-restraints excluded: chain H residue 152 THR Chi-restraints excluded: chain H residue 155 VAL Chi-restraints excluded: chain I residue 19 ASN Chi-restraints excluded: chain I residue 65 THR Chi-restraints excluded: chain I residue 68 ASP Chi-restraints excluded: chain I residue 70 THR Chi-restraints excluded: chain I residue 72 THR Chi-restraints excluded: chain I residue 73 VAL Chi-restraints excluded: chain I residue 113 VAL Chi-restraints excluded: chain I residue 136 ASN Chi-restraints excluded: chain I residue 151 GLN Chi-restraints excluded: chain J residue 19 ASN Chi-restraints excluded: chain J residue 23 VAL Chi-restraints excluded: chain J residue 28 LEU Chi-restraints excluded: chain J residue 33 THR Chi-restraints excluded: chain J residue 46 VAL Chi-restraints excluded: chain J residue 72 THR Chi-restraints excluded: chain J residue 73 VAL Chi-restraints excluded: chain J residue 79 HIS Chi-restraints excluded: chain J residue 90 SER Chi-restraints excluded: chain J residue 99 ILE Chi-restraints excluded: chain J residue 112 ILE Chi-restraints excluded: chain J residue 124 THR Chi-restraints excluded: chain J residue 136 ASN Chi-restraints excluded: chain J residue 152 THR Chi-restraints excluded: chain K residue 14 ASP Chi-restraints excluded: chain K residue 23 VAL Chi-restraints excluded: chain K residue 33 THR Chi-restraints excluded: chain K residue 39 THR Chi-restraints excluded: chain K residue 45 ILE Chi-restraints excluded: chain K residue 65 THR Chi-restraints excluded: chain K residue 68 ASP Chi-restraints excluded: chain K residue 70 THR Chi-restraints excluded: chain K residue 72 THR Chi-restraints excluded: chain K residue 99 ILE Chi-restraints excluded: chain K residue 112 ILE Chi-restraints excluded: chain K residue 113 VAL Chi-restraints excluded: chain K residue 122 THR Chi-restraints excluded: chain K residue 123 VAL Chi-restraints excluded: chain K residue 142 LEU Chi-restraints excluded: chain K residue 145 ASP Chi-restraints excluded: chain K residue 147 ASN Chi-restraints excluded: chain K residue 152 THR Chi-restraints excluded: chain L residue 7 THR Chi-restraints excluded: chain L residue 19 ASN Chi-restraints excluded: chain L residue 23 VAL Chi-restraints excluded: chain L residue 51 VAL Chi-restraints excluded: chain L residue 65 THR Chi-restraints excluded: chain L residue 72 THR Chi-restraints excluded: chain L residue 73 VAL Chi-restraints excluded: chain L residue 124 THR Chi-restraints excluded: chain L residue 146 SER Chi-restraints excluded: chain L residue 150 ILE Chi-restraints excluded: chain M residue 19 ASN Chi-restraints excluded: chain M residue 39 THR Chi-restraints excluded: chain M residue 51 VAL Chi-restraints excluded: chain M residue 65 THR Chi-restraints excluded: chain M residue 70 THR Chi-restraints excluded: chain M residue 72 THR Chi-restraints excluded: chain M residue 79 HIS Chi-restraints excluded: chain M residue 90 SER Chi-restraints excluded: chain M residue 99 ILE Chi-restraints excluded: chain M residue 113 VAL Chi-restraints excluded: chain M residue 141 GLN Chi-restraints excluded: chain M residue 142 LEU Chi-restraints excluded: chain M residue 150 ILE Chi-restraints excluded: chain N residue 23 VAL Chi-restraints excluded: chain N residue 34 PHE Chi-restraints excluded: chain N residue 45 ILE Chi-restraints excluded: chain N residue 47 GLU Chi-restraints excluded: chain N residue 51 VAL Chi-restraints excluded: chain N residue 72 THR Chi-restraints excluded: chain N residue 79 HIS Chi-restraints excluded: chain N residue 113 VAL Chi-restraints excluded: chain O residue 19 ASN Chi-restraints excluded: chain O residue 36 CYS Chi-restraints excluded: chain O residue 39 THR Chi-restraints excluded: chain O residue 60 VAL Chi-restraints excluded: chain O residue 63 ASP Chi-restraints excluded: chain O residue 65 THR Chi-restraints excluded: chain O residue 72 THR Chi-restraints excluded: chain O residue 73 VAL Chi-restraints excluded: chain O residue 99 ILE Chi-restraints excluded: chain O residue 110 SER Chi-restraints excluded: chain O residue 132 LEU Chi-restraints excluded: chain O residue 145 ASP Chi-restraints excluded: chain O residue 150 ILE Chi-restraints excluded: chain P residue 22 GLN Chi-restraints excluded: chain P residue 23 VAL Chi-restraints excluded: chain P residue 39 THR Chi-restraints excluded: chain P residue 65 THR Chi-restraints excluded: chain P residue 70 THR Chi-restraints excluded: chain P residue 72 THR Chi-restraints excluded: chain P residue 73 VAL Chi-restraints excluded: chain P residue 99 ILE Chi-restraints excluded: chain P residue 124 THR Chi-restraints excluded: chain P residue 142 LEU Chi-restraints excluded: chain P residue 143 ASP Chi-restraints excluded: chain Q residue 4 ASP Chi-restraints excluded: chain Q residue 19 ASN Chi-restraints excluded: chain Q residue 23 VAL Chi-restraints excluded: chain Q residue 39 THR Chi-restraints excluded: chain Q residue 45 ILE Chi-restraints excluded: chain Q residue 55 ASN Chi-restraints excluded: chain Q residue 70 THR Chi-restraints excluded: chain Q residue 72 THR Chi-restraints excluded: chain Q residue 73 VAL Chi-restraints excluded: chain Q residue 79 HIS Chi-restraints excluded: chain Q residue 90 SER Chi-restraints excluded: chain Q residue 110 SER Chi-restraints excluded: chain Q residue 124 THR Chi-restraints excluded: chain Q residue 152 THR Chi-restraints excluded: chain Q residue 155 VAL Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 288 random chunks: chunk 169 optimal weight: 3.9990 chunk 273 optimal weight: 10.0000 chunk 166 optimal weight: 8.9990 chunk 129 optimal weight: 10.0000 chunk 190 optimal weight: 8.9990 chunk 286 optimal weight: 7.9990 chunk 264 optimal weight: 3.9990 chunk 228 optimal weight: 10.0000 chunk 23 optimal weight: 3.9990 chunk 176 optimal weight: 20.0000 chunk 140 optimal weight: 3.9990 overall best weight: 4.7990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 19 ASN ** A 148 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 151 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 75 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 97 ASN ** B 75 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 147 ASN ** D 75 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 55 ASN ** F 75 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 75 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 75 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 147 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 75 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 136 ASN J 147 ASN ** K 151 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 148 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 83 GLN ** P 147 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 79 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 7 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8004 moved from start: 1.1074 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.036 23994 Z= 0.246 Angle : 0.637 10.067 32562 Z= 0.330 Chirality : 0.048 0.241 3510 Planarity : 0.004 0.032 4284 Dihedral : 6.924 87.108 3132 Min Nonbonded Distance : 2.106 Molprobity Statistics. All-atom Clashscore : 15.89 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.45 % Favored : 95.55 % Rotamer: Outliers : 8.56 % Allowed : 27.01 % Favored : 64.44 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.40 (0.15), residues: 2898 helix: -0.94 (0.28), residues: 306 sheet: -0.10 (0.20), residues: 756 loop : -1.33 (0.13), residues: 1836 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.001 TRP I 88 HIS 0.002 0.001 HIS E 79 PHE 0.027 0.001 PHE O 21 TYR 0.022 0.002 TYR C 107 ARG 0.006 0.001 ARG F 56 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5796 Ramachandran restraints generated. 2898 Oldfield, 0 Emsley, 2898 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5796 Ramachandran restraints generated. 2898 Oldfield, 0 Emsley, 2898 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1165 residues out of total 2466 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 211 poor density : 954 time to evaluate : 2.761 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 24 GLU cc_start: 0.7954 (pt0) cc_final: 0.7095 (pt0) REVERT: A 30 GLN cc_start: 0.8002 (mm110) cc_final: 0.7639 (pp30) REVERT: A 54 MET cc_start: 0.8293 (mmm) cc_final: 0.7900 (tpp) REVERT: A 57 LYS cc_start: 0.8413 (mmtp) cc_final: 0.7794 (mmtt) REVERT: A 103 LYS cc_start: 0.8678 (mttp) cc_final: 0.8264 (mtmm) REVERT: A 106 GLU cc_start: 0.8062 (mm-30) cc_final: 0.7349 (mp0) REVERT: A 112 ILE cc_start: 0.8209 (mt) cc_final: 0.7671 (tt) REVERT: A 128 GLU cc_start: 0.8805 (mt-10) cc_final: 0.8579 (mt-10) REVERT: A 130 LYS cc_start: 0.8567 (mmtp) cc_final: 0.8268 (mmmt) REVERT: A 139 GLU cc_start: 0.8269 (tp30) cc_final: 0.7853 (tp30) REVERT: A 148 ASN cc_start: 0.7938 (m-40) cc_final: 0.7443 (m110) REVERT: R 2 PHE cc_start: 0.8232 (m-80) cc_final: 0.7847 (m-10) REVERT: R 5 ASP cc_start: 0.7891 (t70) cc_final: 0.7396 (t0) REVERT: R 21 PHE cc_start: 0.8891 (p90) cc_final: 0.8640 (p90) REVERT: R 31 ASN cc_start: 0.8643 (p0) cc_final: 0.8279 (t0) REVERT: R 34 PHE cc_start: 0.8873 (m-10) cc_final: 0.7874 (m-10) REVERT: R 74 MET cc_start: 0.8644 (mtm) cc_final: 0.8177 (mtm) REVERT: R 83 GLN cc_start: 0.8627 (tp40) cc_final: 0.8188 (tm-30) REVERT: R 103 LYS cc_start: 0.8858 (mttp) cc_final: 0.8453 (tptp) REVERT: R 128 GLU cc_start: 0.7481 (OUTLIER) cc_final: 0.7263 (tm-30) REVERT: R 130 LYS cc_start: 0.8791 (mmtp) cc_final: 0.8545 (mmtp) REVERT: C 12 SER cc_start: 0.8794 (m) cc_final: 0.8499 (t) REVERT: C 24 GLU cc_start: 0.8353 (pp20) cc_final: 0.7963 (tm-30) REVERT: C 30 GLN cc_start: 0.8415 (mm110) cc_final: 0.7741 (tp40) REVERT: C 47 GLU cc_start: 0.7399 (mt-10) cc_final: 0.7134 (tt0) REVERT: C 54 MET cc_start: 0.8349 (mmm) cc_final: 0.8064 (tpp) REVERT: C 57 LYS cc_start: 0.8888 (mmtp) cc_final: 0.8542 (mmmt) REVERT: C 77 GLU cc_start: 0.8347 (pm20) cc_final: 0.7523 (mp0) REVERT: C 97 ASN cc_start: 0.8543 (t0) cc_final: 0.8052 (t0) REVERT: C 103 LYS cc_start: 0.8900 (mmtm) cc_final: 0.8527 (mtmm) REVERT: C 109 LYS cc_start: 0.9011 (mmtt) cc_final: 0.8786 (mmmt) REVERT: C 112 ILE cc_start: 0.8717 (mt) cc_final: 0.8260 (tt) REVERT: C 146 SER cc_start: 0.7538 (m) cc_final: 0.7198 (p) REVERT: C 151 GLN cc_start: 0.8106 (tt0) cc_final: 0.7814 (tt0) REVERT: C 160 ASP cc_start: 0.8005 (m-30) cc_final: 0.7746 (m-30) REVERT: B 17 ARG cc_start: 0.8399 (OUTLIER) cc_final: 0.7280 (mpp80) REVERT: B 24 GLU cc_start: 0.7945 (tm-30) cc_final: 0.7693 (tm-30) REVERT: B 34 PHE cc_start: 0.8842 (m-80) cc_final: 0.8484 (m-10) REVERT: B 83 GLN cc_start: 0.8790 (tp40) cc_final: 0.8148 (tp-100) REVERT: B 103 LYS cc_start: 0.5357 (mmtt) cc_final: 0.4789 (tptp) REVERT: B 112 ILE cc_start: 0.8835 (mt) cc_final: 0.8312 (tt) REVERT: B 125 LYS cc_start: 0.8625 (tptt) cc_final: 0.7984 (tptm) REVERT: B 141 GLN cc_start: 0.8592 (OUTLIER) cc_final: 0.7798 (mm-40) REVERT: D 8 ARG cc_start: 0.8165 (ptp-110) cc_final: 0.7818 (ptm160) REVERT: D 14 ASP cc_start: 0.6741 (p0) cc_final: 0.6432 (p0) REVERT: D 24 GLU cc_start: 0.7794 (OUTLIER) cc_final: 0.7254 (tm-30) REVERT: D 30 GLN cc_start: 0.8142 (mm110) cc_final: 0.7919 (pp30) REVERT: D 31 ASN cc_start: 0.8531 (p0) cc_final: 0.8086 (t0) REVERT: D 47 GLU cc_start: 0.8087 (tp30) cc_final: 0.7635 (tp30) REVERT: D 75 ASN cc_start: 0.8690 (OUTLIER) cc_final: 0.7856 (t0) REVERT: D 82 ARG cc_start: 0.8640 (ttp80) cc_final: 0.8355 (ttt90) REVERT: D 83 GLN cc_start: 0.9202 (tp-100) cc_final: 0.8771 (tp-100) REVERT: D 97 ASN cc_start: 0.7810 (t0) cc_final: 0.7192 (t0) REVERT: D 106 GLU cc_start: 0.8774 (tm-30) cc_final: 0.8504 (tm-30) REVERT: D 109 LYS cc_start: 0.8981 (mmmt) cc_final: 0.8764 (mmmt) REVERT: D 112 ILE cc_start: 0.8517 (mt) cc_final: 0.8184 (mt) REVERT: D 130 LYS cc_start: 0.8564 (mmmm) cc_final: 0.8253 (mmmt) REVERT: D 136 ASN cc_start: 0.7506 (OUTLIER) cc_final: 0.7011 (p0) REVERT: D 145 ASP cc_start: 0.8500 (t0) cc_final: 0.8295 (m-30) REVERT: D 163 GLU cc_start: 0.8388 (mm-30) cc_final: 0.8095 (mm-30) REVERT: E 24 GLU cc_start: 0.8415 (pp20) cc_final: 0.8072 (pp20) REVERT: E 30 GLN cc_start: 0.8586 (mm110) cc_final: 0.8064 (tp40) REVERT: E 31 ASN cc_start: 0.8480 (p0) cc_final: 0.7603 (t0) REVERT: E 35 GLN cc_start: 0.8445 (mt0) cc_final: 0.8049 (mt0) REVERT: E 83 GLN cc_start: 0.8735 (tp40) cc_final: 0.8319 (tm-30) REVERT: E 87 ASP cc_start: 0.8825 (t0) cc_final: 0.8615 (t0) REVERT: E 90 SER cc_start: 0.8645 (t) cc_final: 0.8127 (p) REVERT: E 98 GLU cc_start: 0.8359 (tp30) cc_final: 0.7621 (tp30) REVERT: E 112 ILE cc_start: 0.8187 (mt) cc_final: 0.7907 (mt) REVERT: E 119 ASP cc_start: 0.8554 (t0) cc_final: 0.8268 (t70) REVERT: E 142 LEU cc_start: 0.7358 (pt) cc_final: 0.7072 (pt) REVERT: E 154 GLU cc_start: 0.8428 (pt0) cc_final: 0.7708 (tt0) REVERT: E 161 TYR cc_start: 0.8685 (p90) cc_final: 0.8036 (p90) REVERT: F 1 MET cc_start: 0.8692 (tpp) cc_final: 0.8117 (tpp) REVERT: F 2 PHE cc_start: 0.7492 (m-80) cc_final: 0.7002 (m-10) REVERT: F 24 GLU cc_start: 0.7861 (tm-30) cc_final: 0.6947 (tm-30) REVERT: F 30 GLN cc_start: 0.8371 (mm110) cc_final: 0.7874 (tm-30) REVERT: F 36 CYS cc_start: 0.8714 (t) cc_final: 0.8250 (t) REVERT: F 54 MET cc_start: 0.8420 (mmm) cc_final: 0.7940 (mmt) REVERT: F 70 THR cc_start: 0.8806 (p) cc_final: 0.8478 (t) REVERT: F 112 ILE cc_start: 0.8756 (mt) cc_final: 0.8318 (tt) REVERT: F 135 THR cc_start: 0.8335 (m) cc_final: 0.7995 (p) REVERT: F 139 GLU cc_start: 0.8494 (tp30) cc_final: 0.7058 (pt0) REVERT: F 141 GLN cc_start: 0.8636 (mm-40) cc_final: 0.8427 (mm-40) REVERT: F 154 GLU cc_start: 0.8205 (pt0) cc_final: 0.7602 (tt0) REVERT: G 20 LEU cc_start: 0.8595 (mt) cc_final: 0.8348 (mt) REVERT: G 28 LEU cc_start: 0.9083 (mm) cc_final: 0.8763 (mt) REVERT: G 49 ILE cc_start: 0.8957 (mt) cc_final: 0.8719 (mt) REVERT: G 77 GLU cc_start: 0.8000 (mp0) cc_final: 0.7680 (mp0) REVERT: G 103 LYS cc_start: 0.8597 (mmtp) cc_final: 0.8238 (mtmm) REVERT: G 112 ILE cc_start: 0.8549 (mt) cc_final: 0.8077 (tt) REVERT: G 130 LYS cc_start: 0.8521 (mmtp) cc_final: 0.7988 (mmmm) REVERT: G 132 LEU cc_start: 0.8341 (mt) cc_final: 0.8129 (mt) REVERT: G 141 GLN cc_start: 0.8833 (mm-40) cc_final: 0.8507 (tp40) REVERT: G 161 TYR cc_start: 0.8728 (p90) cc_final: 0.8411 (p90) REVERT: H 24 GLU cc_start: 0.7635 (pt0) cc_final: 0.7381 (pt0) REVERT: H 30 GLN cc_start: 0.8262 (pp30) cc_final: 0.7881 (pp30) REVERT: H 31 ASN cc_start: 0.8660 (p0) cc_final: 0.8334 (t0) REVERT: H 48 LYS cc_start: 0.8821 (ttpt) cc_final: 0.8508 (ttpt) REVERT: H 54 MET cc_start: 0.8074 (mmm) cc_final: 0.7774 (tpp) REVERT: H 74 MET cc_start: 0.8577 (mtt) cc_final: 0.8228 (mtm) REVERT: H 91 ILE cc_start: 0.9574 (tt) cc_final: 0.9350 (tp) REVERT: H 103 LYS cc_start: 0.8758 (mmmt) cc_final: 0.8348 (mmtp) REVERT: H 128 GLU cc_start: 0.7478 (tp30) cc_final: 0.7175 (tp30) REVERT: H 130 LYS cc_start: 0.8656 (mtpp) cc_final: 0.8267 (mmmm) REVERT: H 137 VAL cc_start: 0.8618 (t) cc_final: 0.8382 (p) REVERT: H 140 LEU cc_start: 0.8190 (OUTLIER) cc_final: 0.7908 (mt) REVERT: H 161 TYR cc_start: 0.8720 (p90) cc_final: 0.8392 (p90) REVERT: I 2 PHE cc_start: 0.8074 (m-80) cc_final: 0.7518 (m-80) REVERT: I 22 GLN cc_start: 0.8123 (mt0) cc_final: 0.7575 (mt0) REVERT: I 70 THR cc_start: 0.8046 (OUTLIER) cc_final: 0.7789 (t) REVERT: I 154 GLU cc_start: 0.8309 (pt0) cc_final: 0.7750 (tt0) REVERT: I 163 GLU cc_start: 0.7913 (mm-30) cc_final: 0.7646 (mm-30) REVERT: J 8 ARG cc_start: 0.8230 (mtm-85) cc_final: 0.7950 (ptp-110) REVERT: J 14 ASP cc_start: 0.7778 (t0) cc_final: 0.7515 (t0) REVERT: J 28 LEU cc_start: 0.8858 (OUTLIER) cc_final: 0.8583 (mt) REVERT: J 37 LYS cc_start: 0.8506 (tttt) cc_final: 0.8195 (tttm) REVERT: J 45 ILE cc_start: 0.8448 (mt) cc_final: 0.8020 (tt) REVERT: J 57 LYS cc_start: 0.8929 (mmtm) cc_final: 0.8269 (mmtp) REVERT: J 79 HIS cc_start: 0.8249 (OUTLIER) cc_final: 0.7656 (t-90) REVERT: J 83 GLN cc_start: 0.9013 (tp40) cc_final: 0.8671 (tp40) REVERT: J 139 GLU cc_start: 0.8709 (tp30) cc_final: 0.7449 (pt0) REVERT: J 149 GLU cc_start: 0.7128 (mp0) cc_final: 0.6737 (mp0) REVERT: K 1 MET cc_start: 0.8547 (tpt) cc_final: 0.8171 (tpp) REVERT: K 30 GLN cc_start: 0.8662 (mm110) cc_final: 0.8413 (pp30) REVERT: K 31 ASN cc_start: 0.8702 (p0) cc_final: 0.7863 (t0) REVERT: K 54 MET cc_start: 0.7960 (mmm) cc_final: 0.7435 (tpp) REVERT: K 77 GLU cc_start: 0.8165 (pm20) cc_final: 0.7564 (mp0) REVERT: K 112 ILE cc_start: 0.8161 (mt) cc_final: 0.7693 (tt) REVERT: K 119 ASP cc_start: 0.8190 (t0) cc_final: 0.7539 (t70) REVERT: K 121 LYS cc_start: 0.8622 (pttp) cc_final: 0.7967 (ptpp) REVERT: K 143 ASP cc_start: 0.7622 (p0) cc_final: 0.7419 (p0) REVERT: K 161 TYR cc_start: 0.8577 (p90) cc_final: 0.8245 (p90) REVERT: L 28 LEU cc_start: 0.9006 (mm) cc_final: 0.8679 (mp) REVERT: L 30 GLN cc_start: 0.8247 (tm-30) cc_final: 0.8023 (pp30) REVERT: L 57 LYS cc_start: 0.9041 (mmtp) cc_final: 0.8710 (mmmt) REVERT: M 4 ASP cc_start: 0.8275 (m-30) cc_final: 0.8027 (p0) REVERT: M 24 GLU cc_start: 0.7862 (pt0) cc_final: 0.7491 (pt0) REVERT: M 83 GLN cc_start: 0.8951 (tp-100) cc_final: 0.8565 (tm-30) REVERT: M 97 ASN cc_start: 0.8163 (t0) cc_final: 0.7520 (t0) REVERT: M 98 GLU cc_start: 0.8310 (tp30) cc_final: 0.7968 (tp30) REVERT: M 121 LYS cc_start: 0.8537 (ptpt) cc_final: 0.8232 (ptpp) REVERT: M 126 GLU cc_start: 0.8263 (pp20) cc_final: 0.7616 (pp20) REVERT: M 128 GLU cc_start: 0.7565 (pm20) cc_final: 0.6825 (pm20) REVERT: M 130 LYS cc_start: 0.8667 (mmmm) cc_final: 0.8323 (mmmt) REVERT: M 139 GLU cc_start: 0.8721 (mm-30) cc_final: 0.7613 (tp30) REVERT: M 141 GLN cc_start: 0.8571 (OUTLIER) cc_final: 0.7670 (mm110) REVERT: M 146 SER cc_start: 0.7681 (m) cc_final: 0.7371 (p) REVERT: M 154 GLU cc_start: 0.7867 (tt0) cc_final: 0.7632 (pt0) REVERT: N 4 ASP cc_start: 0.7342 (p0) cc_final: 0.7100 (p0) REVERT: N 24 GLU cc_start: 0.8000 (pt0) cc_final: 0.7543 (pt0) REVERT: N 30 GLN cc_start: 0.8414 (mm110) cc_final: 0.8156 (tm-30) REVERT: N 37 LYS cc_start: 0.7925 (tttt) cc_final: 0.7722 (tttm) REVERT: N 79 HIS cc_start: 0.8412 (OUTLIER) cc_final: 0.7453 (t70) REVERT: N 87 ASP cc_start: 0.8324 (t0) cc_final: 0.8119 (t0) REVERT: N 91 ILE cc_start: 0.9202 (mt) cc_final: 0.8854 (mm) REVERT: N 103 LYS cc_start: 0.8728 (mmtm) cc_final: 0.8479 (tppt) REVERT: N 109 LYS cc_start: 0.8719 (mmtt) cc_final: 0.8294 (mmtt) REVERT: N 119 ASP cc_start: 0.8408 (p0) cc_final: 0.8080 (p0) REVERT: N 139 GLU cc_start: 0.8434 (mm-30) cc_final: 0.7876 (tm-30) REVERT: N 145 ASP cc_start: 0.8253 (p0) cc_final: 0.8051 (t0) REVERT: N 160 ASP cc_start: 0.8778 (m-30) cc_final: 0.7861 (m-30) REVERT: O 4 ASP cc_start: 0.8351 (m-30) cc_final: 0.7862 (p0) REVERT: O 11 GLU cc_start: 0.8515 (tp30) cc_final: 0.7974 (tp30) REVERT: O 14 ASP cc_start: 0.8049 (t0) cc_final: 0.7642 (t70) REVERT: O 15 PHE cc_start: 0.7325 (m-10) cc_final: 0.6861 (m-80) REVERT: O 22 GLN cc_start: 0.8146 (mt0) cc_final: 0.7863 (mt0) REVERT: O 54 MET cc_start: 0.7023 (tpp) cc_final: 0.6701 (tpp) REVERT: O 74 MET cc_start: 0.8858 (mtm) cc_final: 0.7968 (mtm) REVERT: O 83 GLN cc_start: 0.8587 (tm-30) cc_final: 0.8050 (tm-30) REVERT: O 119 ASP cc_start: 0.7938 (t0) cc_final: 0.7385 (t70) REVERT: O 160 ASP cc_start: 0.8519 (m-30) cc_final: 0.7930 (m-30) REVERT: P 76 ASP cc_start: 0.8219 (p0) cc_final: 0.7832 (p0) REVERT: P 112 ILE cc_start: 0.8956 (mt) cc_final: 0.8367 (tt) REVERT: P 119 ASP cc_start: 0.8319 (t0) cc_final: 0.8040 (t70) REVERT: P 121 LYS cc_start: 0.8365 (pttp) cc_final: 0.7979 (ptpp) REVERT: P 126 GLU cc_start: 0.8033 (pp20) cc_final: 0.6899 (pp20) REVERT: P 128 GLU cc_start: 0.7392 (pm20) cc_final: 0.5749 (pm20) REVERT: P 130 LYS cc_start: 0.8471 (mmmm) cc_final: 0.8255 (mmmt) REVERT: P 139 GLU cc_start: 0.8451 (tp30) cc_final: 0.8122 (tp30) REVERT: Q 1 MET cc_start: 0.8444 (mmt) cc_final: 0.8147 (mmm) REVERT: Q 4 ASP cc_start: 0.6872 (OUTLIER) cc_final: 0.6630 (p0) REVERT: Q 24 GLU cc_start: 0.8088 (tm-30) cc_final: 0.7844 (tm-30) REVERT: Q 37 LYS cc_start: 0.8540 (ttmm) cc_final: 0.7928 (ttpp) REVERT: Q 47 GLU cc_start: 0.7578 (mt-10) cc_final: 0.7204 (mt-10) REVERT: Q 74 MET cc_start: 0.8781 (mtm) cc_final: 0.8503 (mtm) REVERT: Q 112 ILE cc_start: 0.8995 (mt) cc_final: 0.8540 (tt) REVERT: Q 132 LEU cc_start: 0.8236 (mt) cc_final: 0.8004 (mt) REVERT: Q 142 LEU cc_start: 0.7134 (OUTLIER) cc_final: 0.6839 (pt) REVERT: Q 143 ASP cc_start: 0.8556 (m-30) cc_final: 0.8338 (t70) REVERT: Q 160 ASP cc_start: 0.8256 (m-30) cc_final: 0.7459 (m-30) outliers start: 211 outliers final: 180 residues processed: 1083 average time/residue: 0.3690 time to fit residues: 611.4651 Evaluate side-chains 1096 residues out of total 2466 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 194 poor density : 902 time to evaluate : 2.935 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 19 ASN Chi-restraints excluded: chain A residue 23 VAL Chi-restraints excluded: chain A residue 33 THR Chi-restraints excluded: chain A residue 39 THR Chi-restraints excluded: chain A residue 51 VAL Chi-restraints excluded: chain A residue 72 THR Chi-restraints excluded: chain A residue 126 GLU Chi-restraints excluded: chain A residue 142 LEU Chi-restraints excluded: chain A residue 143 ASP Chi-restraints excluded: chain R residue 19 ASN Chi-restraints excluded: chain R residue 39 THR Chi-restraints excluded: chain R residue 51 VAL Chi-restraints excluded: chain R residue 65 THR Chi-restraints excluded: chain R residue 72 THR Chi-restraints excluded: chain R residue 110 SER Chi-restraints excluded: chain R residue 128 GLU Chi-restraints excluded: chain R residue 136 ASN Chi-restraints excluded: chain C residue 4 ASP Chi-restraints excluded: chain C residue 19 ASN Chi-restraints excluded: chain C residue 23 VAL Chi-restraints excluded: chain C residue 46 VAL Chi-restraints excluded: chain C residue 51 VAL Chi-restraints excluded: chain C residue 65 THR Chi-restraints excluded: chain C residue 70 THR Chi-restraints excluded: chain C residue 110 SER Chi-restraints excluded: chain C residue 113 VAL Chi-restraints excluded: chain C residue 123 VAL Chi-restraints excluded: chain C residue 142 LEU Chi-restraints excluded: chain C residue 145 ASP Chi-restraints excluded: chain C residue 150 ILE Chi-restraints excluded: chain B residue 5 ASP Chi-restraints excluded: chain B residue 17 ARG Chi-restraints excluded: chain B residue 19 ASN Chi-restraints excluded: chain B residue 23 VAL Chi-restraints excluded: chain B residue 65 THR Chi-restraints excluded: chain B residue 72 THR Chi-restraints excluded: chain B residue 73 VAL Chi-restraints excluded: chain B residue 113 VAL Chi-restraints excluded: chain B residue 137 VAL Chi-restraints excluded: chain B residue 141 GLN Chi-restraints excluded: chain B residue 146 SER Chi-restraints excluded: chain B residue 150 ILE Chi-restraints excluded: chain D residue 12 SER Chi-restraints excluded: chain D residue 19 ASN Chi-restraints excluded: chain D residue 23 VAL Chi-restraints excluded: chain D residue 24 GLU Chi-restraints excluded: chain D residue 39 THR Chi-restraints excluded: chain D residue 72 THR Chi-restraints excluded: chain D residue 73 VAL Chi-restraints excluded: chain D residue 75 ASN Chi-restraints excluded: chain D residue 98 GLU Chi-restraints excluded: chain D residue 110 SER Chi-restraints excluded: chain D residue 136 ASN Chi-restraints excluded: chain D residue 142 LEU Chi-restraints excluded: chain D residue 150 ILE Chi-restraints excluded: chain D residue 152 THR Chi-restraints excluded: chain E residue 23 VAL Chi-restraints excluded: chain E residue 39 THR Chi-restraints excluded: chain E residue 65 THR Chi-restraints excluded: chain E residue 72 THR Chi-restraints excluded: chain E residue 73 VAL Chi-restraints excluded: chain E residue 113 VAL Chi-restraints excluded: chain E residue 126 GLU Chi-restraints excluded: chain E residue 136 ASN Chi-restraints excluded: chain F residue 19 ASN Chi-restraints excluded: chain F residue 23 VAL Chi-restraints excluded: chain F residue 39 THR Chi-restraints excluded: chain F residue 65 THR Chi-restraints excluded: chain F residue 72 THR Chi-restraints excluded: chain F residue 73 VAL Chi-restraints excluded: chain F residue 110 SER Chi-restraints excluded: chain F residue 146 SER Chi-restraints excluded: chain F residue 152 THR Chi-restraints excluded: chain G residue 22 GLN Chi-restraints excluded: chain G residue 23 VAL Chi-restraints excluded: chain G residue 39 THR Chi-restraints excluded: chain G residue 68 ASP Chi-restraints excluded: chain G residue 113 VAL Chi-restraints excluded: chain G residue 142 LEU Chi-restraints excluded: chain G residue 152 THR Chi-restraints excluded: chain H residue 3 VAL Chi-restraints excluded: chain H residue 23 VAL Chi-restraints excluded: chain H residue 34 PHE Chi-restraints excluded: chain H residue 46 VAL Chi-restraints excluded: chain H residue 58 ILE Chi-restraints excluded: chain H residue 65 THR Chi-restraints excluded: chain H residue 110 SER Chi-restraints excluded: chain H residue 140 LEU Chi-restraints excluded: chain H residue 148 ASN Chi-restraints excluded: chain H residue 152 THR Chi-restraints excluded: chain H residue 155 VAL Chi-restraints excluded: chain I residue 19 ASN Chi-restraints excluded: chain I residue 51 VAL Chi-restraints excluded: chain I residue 65 THR Chi-restraints excluded: chain I residue 68 ASP Chi-restraints excluded: chain I residue 70 THR Chi-restraints excluded: chain I residue 72 THR Chi-restraints excluded: chain I residue 113 VAL Chi-restraints excluded: chain I residue 151 GLN Chi-restraints excluded: chain J residue 19 ASN Chi-restraints excluded: chain J residue 23 VAL Chi-restraints excluded: chain J residue 28 LEU Chi-restraints excluded: chain J residue 33 THR Chi-restraints excluded: chain J residue 46 VAL Chi-restraints excluded: chain J residue 72 THR Chi-restraints excluded: chain J residue 73 VAL Chi-restraints excluded: chain J residue 79 HIS Chi-restraints excluded: chain J residue 99 ILE Chi-restraints excluded: chain J residue 112 ILE Chi-restraints excluded: chain J residue 124 THR Chi-restraints excluded: chain J residue 136 ASN Chi-restraints excluded: chain J residue 152 THR Chi-restraints excluded: chain K residue 14 ASP Chi-restraints excluded: chain K residue 23 VAL Chi-restraints excluded: chain K residue 33 THR Chi-restraints excluded: chain K residue 39 THR Chi-restraints excluded: chain K residue 45 ILE Chi-restraints excluded: chain K residue 57 LYS Chi-restraints excluded: chain K residue 65 THR Chi-restraints excluded: chain K residue 70 THR Chi-restraints excluded: chain K residue 72 THR Chi-restraints excluded: chain K residue 99 ILE Chi-restraints excluded: chain K residue 113 VAL Chi-restraints excluded: chain K residue 122 THR Chi-restraints excluded: chain K residue 123 VAL Chi-restraints excluded: chain K residue 142 LEU Chi-restraints excluded: chain K residue 145 ASP Chi-restraints excluded: chain K residue 147 ASN Chi-restraints excluded: chain K residue 152 THR Chi-restraints excluded: chain L residue 7 THR Chi-restraints excluded: chain L residue 19 ASN Chi-restraints excluded: chain L residue 23 VAL Chi-restraints excluded: chain L residue 51 VAL Chi-restraints excluded: chain L residue 65 THR Chi-restraints excluded: chain L residue 73 VAL Chi-restraints excluded: chain L residue 124 THR Chi-restraints excluded: chain L residue 146 SER Chi-restraints excluded: chain L residue 150 ILE Chi-restraints excluded: chain M residue 19 ASN Chi-restraints excluded: chain M residue 39 THR Chi-restraints excluded: chain M residue 51 VAL Chi-restraints excluded: chain M residue 65 THR Chi-restraints excluded: chain M residue 70 THR Chi-restraints excluded: chain M residue 72 THR Chi-restraints excluded: chain M residue 79 HIS Chi-restraints excluded: chain M residue 99 ILE Chi-restraints excluded: chain M residue 113 VAL Chi-restraints excluded: chain M residue 141 GLN Chi-restraints excluded: chain M residue 142 LEU Chi-restraints excluded: chain M residue 143 ASP Chi-restraints excluded: chain M residue 150 ILE Chi-restraints excluded: chain N residue 23 VAL Chi-restraints excluded: chain N residue 34 PHE Chi-restraints excluded: chain N residue 45 ILE Chi-restraints excluded: chain N residue 47 GLU Chi-restraints excluded: chain N residue 51 VAL Chi-restraints excluded: chain N residue 72 THR Chi-restraints excluded: chain N residue 79 HIS Chi-restraints excluded: chain N residue 113 VAL Chi-restraints excluded: chain O residue 19 ASN Chi-restraints excluded: chain O residue 39 THR Chi-restraints excluded: chain O residue 60 VAL Chi-restraints excluded: chain O residue 63 ASP Chi-restraints excluded: chain O residue 65 THR Chi-restraints excluded: chain O residue 72 THR Chi-restraints excluded: chain O residue 73 VAL Chi-restraints excluded: chain O residue 99 ILE Chi-restraints excluded: chain O residue 110 SER Chi-restraints excluded: chain P residue 19 ASN Chi-restraints excluded: chain P residue 22 GLN Chi-restraints excluded: chain P residue 23 VAL Chi-restraints excluded: chain P residue 39 THR Chi-restraints excluded: chain P residue 65 THR Chi-restraints excluded: chain P residue 70 THR Chi-restraints excluded: chain P residue 72 THR Chi-restraints excluded: chain P residue 73 VAL Chi-restraints excluded: chain P residue 124 THR Chi-restraints excluded: chain P residue 142 LEU Chi-restraints excluded: chain Q residue 4 ASP Chi-restraints excluded: chain Q residue 19 ASN Chi-restraints excluded: chain Q residue 23 VAL Chi-restraints excluded: chain Q residue 39 THR Chi-restraints excluded: chain Q residue 45 ILE Chi-restraints excluded: chain Q residue 55 ASN Chi-restraints excluded: chain Q residue 70 THR Chi-restraints excluded: chain Q residue 72 THR Chi-restraints excluded: chain Q residue 73 VAL Chi-restraints excluded: chain Q residue 79 HIS Chi-restraints excluded: chain Q residue 90 SER Chi-restraints excluded: chain Q residue 110 SER Chi-restraints excluded: chain Q residue 124 THR Chi-restraints excluded: chain Q residue 142 LEU Chi-restraints excluded: chain Q residue 152 THR Chi-restraints excluded: chain Q residue 155 VAL Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 288 random chunks: chunk 181 optimal weight: 4.9990 chunk 243 optimal weight: 0.2980 chunk 69 optimal weight: 9.9990 chunk 210 optimal weight: 3.9990 chunk 33 optimal weight: 20.0000 chunk 63 optimal weight: 8.9990 chunk 228 optimal weight: 5.9990 chunk 95 optimal weight: 5.9990 chunk 234 optimal weight: 0.5980 chunk 28 optimal weight: 20.0000 chunk 42 optimal weight: 20.0000 overall best weight: 3.1786 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 148 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 151 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 75 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 75 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 147 ASN ** D 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 75 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 89 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 141 GLN F 55 ASN ** F 75 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 75 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 136 ASN ** G 151 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 75 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 147 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 75 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 136 ASN J 147 ASN ** K 151 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 148 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 148 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 89 GLN P 147 ASN Q 79 HIS Q 95 GLN Total number of N/Q/H flips: 10 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3324 r_free = 0.3324 target = 0.095100 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 24)----------------| | r_work = 0.3149 r_free = 0.3149 target = 0.084772 restraints weight = 50542.514| |-----------------------------------------------------------------------------| r_work (start): 0.3147 rms_B_bonded: 3.12 r_work: 0.3022 rms_B_bonded: 3.48 restraints_weight: 0.5000 r_work (final): 0.3022 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8290 moved from start: 1.1092 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.034 23994 Z= 0.206 Angle : 0.627 10.121 32562 Z= 0.322 Chirality : 0.047 0.242 3510 Planarity : 0.003 0.031 4284 Dihedral : 6.574 80.084 3132 Min Nonbonded Distance : 2.108 Molprobity Statistics. All-atom Clashscore : 15.28 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.21 % Favored : 95.79 % Rotamer: Outliers : 7.70 % Allowed : 27.98 % Favored : 64.31 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.33 (0.15), residues: 2898 helix: -0.84 (0.29), residues: 306 sheet: -0.01 (0.20), residues: 756 loop : -1.31 (0.13), residues: 1836 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.001 TRP I 88 HIS 0.002 0.000 HIS E 79 PHE 0.017 0.001 PHE F 53 TYR 0.022 0.002 TYR C 107 ARG 0.006 0.000 ARG G 82 =============================================================================== Job complete usr+sys time: 8725.45 seconds wall clock time: 156 minutes 6.32 seconds (9366.32 seconds total)