Starting phenix.real_space_refine on Fri Mar 6 19:16:20 2026 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/6zh5_11214/03_2026/6zh5_11214.cif Found real_map, /net/cci-nas-00/data/ceres_data/6zh5_11214/03_2026/6zh5_11214.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=2.7 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/cci-nas-00/data/ceres_data/6zh5_11214/03_2026/6zh5_11214.map" default_real_map = "/net/cci-nas-00/data/ceres_data/6zh5_11214/03_2026/6zh5_11214.map" model { file = "/net/cci-nas-00/data/ceres_data/6zh5_11214/03_2026/6zh5_11214.cif" } default_model = "/net/cci-nas-00/data/ceres_data/6zh5_11214/03_2026/6zh5_11214.cif" } resolution = 2.7 write_initial_geo_file = False refinement { macro_cycles = 10 } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.000 sd= 0.003 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 5 Type Number sf(0) Gaussians Fe 16 7.16 5 S 96 5.16 5 C 21480 2.51 5 N 6192 2.21 5 O 6624 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 288 residue(s): 0.04s Monomer Library directory: "/net/cci-filer3/home/dcliebschner/04_cryoem/Phenix-dev-5986/lib/python3.9/site-packages/chem_data/mon_lib" Total number of atoms: 34408 Number of models: 1 Model: "" Number of chains: 35 Chain: "Z" Number of atoms: 1433 Number of conformers: 1 Conformer: "" Number of residues, atoms: 178, 1433 Classifications: {'peptide': 178} Link IDs: {'PTRANS': 2, 'TRANS': 175} Chain breaks: 1 Chain: "A" Number of atoms: 1433 Number of conformers: 1 Conformer: "" Number of residues, atoms: 178, 1433 Classifications: {'peptide': 178} Link IDs: {'PTRANS': 2, 'TRANS': 175} Chain breaks: 1 Chain: "C" Number of atoms: 1433 Number of conformers: 1 Conformer: "" Number of residues, atoms: 178, 1433 Classifications: {'peptide': 178} Link IDs: {'PTRANS': 2, 'TRANS': 175} Chain breaks: 1 Chain: "E" Number of atoms: 1433 Number of conformers: 1 Conformer: "" Number of residues, atoms: 178, 1433 Classifications: {'peptide': 178} Link IDs: {'PTRANS': 2, 'TRANS': 175} Chain breaks: 1 Chain: "G" Number of atoms: 1433 Number of conformers: 1 Conformer: "" Number of residues, atoms: 178, 1433 Classifications: {'peptide': 178} Link IDs: {'PTRANS': 2, 'TRANS': 175} Chain breaks: 1 Chain: "H" Number of atoms: 1433 Number of conformers: 1 Conformer: "" Number of residues, atoms: 178, 1433 Classifications: {'peptide': 178} Link IDs: {'PTRANS': 2, 'TRANS': 175} Chain breaks: 1 Chain: "I" Number of atoms: 1433 Number of conformers: 1 Conformer: "" Number of residues, atoms: 178, 1433 Classifications: {'peptide': 178} Link IDs: {'PTRANS': 2, 'TRANS': 175} Chain breaks: 1 Chain: "J" Number of atoms: 1433 Number of conformers: 1 Conformer: "" Number of residues, atoms: 178, 1433 Classifications: {'peptide': 178} Link IDs: {'PTRANS': 2, 'TRANS': 175} Chain breaks: 1 Chain: "K" Number of atoms: 1433 Number of conformers: 1 Conformer: "" Number of residues, atoms: 178, 1433 Classifications: {'peptide': 178} Link IDs: {'PTRANS': 2, 'TRANS': 175} Chain breaks: 1 Chain: "L" Number of atoms: 1433 Number of conformers: 1 Conformer: "" Number of residues, atoms: 178, 1433 Classifications: {'peptide': 178} Link IDs: {'PTRANS': 2, 'TRANS': 175} Chain breaks: 1 Chain: "M" Number of atoms: 1433 Number of conformers: 1 Conformer: "" Number of residues, atoms: 178, 1433 Classifications: {'peptide': 178} Link IDs: {'PTRANS': 2, 'TRANS': 175} Chain breaks: 1 Chain: "N" Number of atoms: 1433 Number of conformers: 1 Conformer: "" Number of residues, atoms: 178, 1433 Classifications: {'peptide': 178} Link IDs: {'PTRANS': 2, 'TRANS': 175} Chain breaks: 1 Chain: "O" Number of atoms: 1433 Number of conformers: 1 Conformer: "" Number of residues, atoms: 178, 1433 Classifications: {'peptide': 178} Link IDs: {'PTRANS': 2, 'TRANS': 175} Chain breaks: 1 Chain: "P" Number of atoms: 1433 Number of conformers: 1 Conformer: "" Number of residues, atoms: 178, 1433 Classifications: {'peptide': 178} Link IDs: {'PTRANS': 2, 'TRANS': 175} Chain breaks: 1 Chain: "Q" Number of atoms: 1433 Number of conformers: 1 Conformer: "" Number of residues, atoms: 178, 1433 Classifications: {'peptide': 178} Link IDs: {'PTRANS': 2, 'TRANS': 175} Chain breaks: 1 Chain: "R" Number of atoms: 1433 Number of conformers: 1 Conformer: "" Number of residues, atoms: 178, 1433 Classifications: {'peptide': 178} Link IDs: {'PTRANS': 2, 'TRANS': 175} Chain breaks: 1 Chain: "S" Number of atoms: 1433 Number of conformers: 1 Conformer: "" Number of residues, atoms: 178, 1433 Classifications: {'peptide': 178} Link IDs: {'PTRANS': 2, 'TRANS': 175} Chain breaks: 1 Chain: "T" Number of atoms: 1433 Number of conformers: 1 Conformer: "" Number of residues, atoms: 178, 1433 Classifications: {'peptide': 178} Link IDs: {'PTRANS': 2, 'TRANS': 175} Chain breaks: 1 Chain: "U" Number of atoms: 1433 Number of conformers: 1 Conformer: "" Number of residues, atoms: 178, 1433 Classifications: {'peptide': 178} Link IDs: {'PTRANS': 2, 'TRANS': 175} Chain breaks: 1 Chain: "V" Number of atoms: 1433 Number of conformers: 1 Conformer: "" Number of residues, atoms: 178, 1433 Classifications: {'peptide': 178} Link IDs: {'PTRANS': 2, 'TRANS': 175} Chain breaks: 1 Chain: "W" Number of atoms: 1433 Number of conformers: 1 Conformer: "" Number of residues, atoms: 178, 1433 Classifications: {'peptide': 178} Link IDs: {'PTRANS': 2, 'TRANS': 175} Chain breaks: 1 Chain: "B" Number of atoms: 1433 Number of conformers: 1 Conformer: "" Number of residues, atoms: 178, 1433 Classifications: {'peptide': 178} Link IDs: {'PTRANS': 2, 'TRANS': 175} Chain breaks: 1 Chain: "D" Number of atoms: 1433 Number of conformers: 1 Conformer: "" Number of residues, atoms: 178, 1433 Classifications: {'peptide': 178} Link IDs: {'PTRANS': 2, 'TRANS': 175} Chain breaks: 1 Chain: "F" Number of atoms: 1433 Number of conformers: 1 Conformer: "" Number of residues, atoms: 178, 1433 Classifications: {'peptide': 178} Link IDs: {'PTRANS': 2, 'TRANS': 175} Chain breaks: 1 Chain: "A" Number of atoms: 2 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 2 Unusual residues: {' FE': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "C" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' FE': 1} Classifications: {'undetermined': 1} Chain: "H" Number of atoms: 2 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 2 Unusual residues: {' FE': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "I" Number of atoms: 2 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 2 Unusual residues: {' FE': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "J" Number of atoms: 2 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 2 Unusual residues: {' FE': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "K" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' FE': 1} Classifications: {'undetermined': 1} Chain: "L" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' FE': 1} Classifications: {'undetermined': 1} Chain: "U" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' FE': 1} Classifications: {'undetermined': 1} Chain: "B" Number of atoms: 2 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 2 Unusual residues: {' FE': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "D" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' FE': 1} Classifications: {'undetermined': 1} Chain: "F" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' FE': 1} Classifications: {'undetermined': 1} Time building chain proxies: 6.49, per 1000 atoms: 0.19 Number of scatterers: 34408 At special positions: 0 Unit cell: (128.7, 128.7, 128.7, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 5 Type Number sf(0) Fe 16 26.01 S 96 16.00 O 6624 8.00 N 6192 7.00 C 21480 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 - 3.00 Amino acid : True - 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: 2.39 Conformation dependent library (CDL) restraints added in 1.2 seconds 8352 Ramachandran restraints generated. 4176 Oldfield, 0 Emsley, 4176 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 8016 Finding SS restraints... Secondary structure from input PDB file: 168 helices and 0 sheets defined 80.3% alpha, 0.0% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 0.77 Creating SS restraints... Processing helix chain 'Z' and resid 10 through 36 Processing helix chain 'Z' and resid 45 through 73 removed outlier: 3.699A pdb=" N GLU Z 58 " --> pdb=" O GLU Z 54 " (cutoff:3.500A) Processing helix chain 'Z' and resid 92 through 121 removed outlier: 3.629A pdb=" N ALA Z 99 " --> pdb=" O GLU Z 95 " (cutoff:3.500A) removed outlier: 3.742A pdb=" N MET Z 103 " --> pdb=" O ALA Z 99 " (cutoff:3.500A) Processing helix chain 'Z' and resid 123 through 134 Processing helix chain 'Z' and resid 134 through 155 Processing helix chain 'Z' and resid 170 through 179 Processing helix chain 'Z' and resid 179 through 191 removed outlier: 3.728A pdb=" N ILE Z 186 " --> pdb=" O HIS Z 182 " (cutoff:3.500A) Processing helix chain 'A' and resid 10 through 36 Processing helix chain 'A' and resid 45 through 73 removed outlier: 3.699A pdb=" N GLU A 58 " --> pdb=" O GLU A 54 " (cutoff:3.500A) Processing helix chain 'A' and resid 92 through 121 removed outlier: 3.630A pdb=" N ALA A 99 " --> pdb=" O GLU A 95 " (cutoff:3.500A) removed outlier: 3.743A pdb=" N MET A 103 " --> pdb=" O ALA A 99 " (cutoff:3.500A) Processing helix chain 'A' and resid 123 through 134 Processing helix chain 'A' and resid 134 through 155 Processing helix chain 'A' and resid 170 through 179 Processing helix chain 'A' and resid 179 through 191 removed outlier: 3.727A pdb=" N ILE A 186 " --> pdb=" O HIS A 182 " (cutoff:3.500A) Processing helix chain 'C' and resid 10 through 36 Processing helix chain 'C' and resid 45 through 73 removed outlier: 3.698A pdb=" N GLU C 58 " --> pdb=" O GLU C 54 " (cutoff:3.500A) Processing helix chain 'C' and resid 92 through 121 removed outlier: 3.629A pdb=" N ALA C 99 " --> pdb=" O GLU C 95 " (cutoff:3.500A) removed outlier: 3.743A pdb=" N MET C 103 " --> pdb=" O ALA C 99 " (cutoff:3.500A) Processing helix chain 'C' and resid 123 through 134 Processing helix chain 'C' and resid 134 through 155 Processing helix chain 'C' and resid 170 through 179 Processing helix chain 'C' and resid 179 through 191 removed outlier: 3.727A pdb=" N ILE C 186 " --> pdb=" O HIS C 182 " (cutoff:3.500A) Processing helix chain 'E' and resid 10 through 36 Processing helix chain 'E' and resid 45 through 73 removed outlier: 3.698A pdb=" N GLU E 58 " --> pdb=" O GLU E 54 " (cutoff:3.500A) Processing helix chain 'E' and resid 92 through 121 removed outlier: 3.628A pdb=" N ALA E 99 " --> pdb=" O GLU E 95 " (cutoff:3.500A) removed outlier: 3.743A pdb=" N MET E 103 " --> pdb=" O ALA E 99 " (cutoff:3.500A) Processing helix chain 'E' and resid 123 through 134 Processing helix chain 'E' and resid 134 through 155 Processing helix chain 'E' and resid 170 through 179 Processing helix chain 'E' and resid 179 through 191 removed outlier: 3.727A pdb=" N ILE E 186 " --> pdb=" O HIS E 182 " (cutoff:3.500A) Processing helix chain 'G' and resid 10 through 36 Processing helix chain 'G' and resid 45 through 73 removed outlier: 3.698A pdb=" N GLU G 58 " --> pdb=" O GLU G 54 " (cutoff:3.500A) Processing helix chain 'G' and resid 92 through 121 removed outlier: 3.629A pdb=" N ALA G 99 " --> pdb=" O GLU G 95 " (cutoff:3.500A) removed outlier: 3.742A pdb=" N MET G 103 " --> pdb=" O ALA G 99 " (cutoff:3.500A) Processing helix chain 'G' and resid 123 through 134 Processing helix chain 'G' and resid 134 through 155 Processing helix chain 'G' and resid 170 through 179 Processing helix chain 'G' and resid 179 through 191 removed outlier: 3.727A pdb=" N ILE G 186 " --> pdb=" O HIS G 182 " (cutoff:3.500A) Processing helix chain 'H' and resid 10 through 36 Processing helix chain 'H' and resid 45 through 73 removed outlier: 3.698A pdb=" N GLU H 58 " --> pdb=" O GLU H 54 " (cutoff:3.500A) Processing helix chain 'H' and resid 92 through 121 removed outlier: 3.629A pdb=" N ALA H 99 " --> pdb=" O GLU H 95 " (cutoff:3.500A) removed outlier: 3.743A pdb=" N MET H 103 " --> pdb=" O ALA H 99 " (cutoff:3.500A) Processing helix chain 'H' and resid 123 through 134 Processing helix chain 'H' and resid 134 through 155 Processing helix chain 'H' and resid 170 through 179 Processing helix chain 'H' and resid 179 through 191 removed outlier: 3.727A pdb=" N ILE H 186 " --> pdb=" O HIS H 182 " (cutoff:3.500A) Processing helix chain 'I' and resid 10 through 36 Processing helix chain 'I' and resid 45 through 73 removed outlier: 3.698A pdb=" N GLU I 58 " --> pdb=" O GLU I 54 " (cutoff:3.500A) Processing helix chain 'I' and resid 92 through 121 removed outlier: 3.629A pdb=" N ALA I 99 " --> pdb=" O GLU I 95 " (cutoff:3.500A) removed outlier: 3.744A pdb=" N MET I 103 " --> pdb=" O ALA I 99 " (cutoff:3.500A) Processing helix chain 'I' and resid 123 through 134 Processing helix chain 'I' and resid 134 through 155 Processing helix chain 'I' and resid 170 through 179 Processing helix chain 'I' and resid 179 through 191 removed outlier: 3.727A pdb=" N ILE I 186 " --> pdb=" O HIS I 182 " (cutoff:3.500A) Processing helix chain 'J' and resid 10 through 36 Processing helix chain 'J' and resid 45 through 73 removed outlier: 3.698A pdb=" N GLU J 58 " --> pdb=" O GLU J 54 " (cutoff:3.500A) Processing helix chain 'J' and resid 92 through 121 removed outlier: 3.628A pdb=" N ALA J 99 " --> pdb=" O GLU J 95 " (cutoff:3.500A) removed outlier: 3.743A pdb=" N MET J 103 " --> pdb=" O ALA J 99 " (cutoff:3.500A) Processing helix chain 'J' and resid 123 through 134 Processing helix chain 'J' and resid 134 through 155 Processing helix chain 'J' and resid 170 through 179 Processing helix chain 'J' and resid 179 through 191 removed outlier: 3.726A pdb=" N ILE J 186 " --> pdb=" O HIS J 182 " (cutoff:3.500A) Processing helix chain 'K' and resid 10 through 36 Processing helix chain 'K' and resid 45 through 73 removed outlier: 3.698A pdb=" N GLU K 58 " --> pdb=" O GLU K 54 " (cutoff:3.500A) Processing helix chain 'K' and resid 92 through 121 removed outlier: 3.629A pdb=" N ALA K 99 " --> pdb=" O GLU K 95 " (cutoff:3.500A) removed outlier: 3.742A pdb=" N MET K 103 " --> pdb=" O ALA K 99 " (cutoff:3.500A) Processing helix chain 'K' and resid 123 through 134 Processing helix chain 'K' and resid 134 through 155 Processing helix chain 'K' and resid 170 through 179 Processing helix chain 'K' and resid 179 through 191 removed outlier: 3.726A pdb=" N ILE K 186 " --> pdb=" O HIS K 182 " (cutoff:3.500A) Processing helix chain 'L' and resid 10 through 36 Processing helix chain 'L' and resid 45 through 73 removed outlier: 3.698A pdb=" N GLU L 58 " --> pdb=" O GLU L 54 " (cutoff:3.500A) Processing helix chain 'L' and resid 92 through 121 removed outlier: 3.629A pdb=" N ALA L 99 " --> pdb=" O GLU L 95 " (cutoff:3.500A) removed outlier: 3.742A pdb=" N MET L 103 " --> pdb=" O ALA L 99 " (cutoff:3.500A) Processing helix chain 'L' and resid 123 through 134 Processing helix chain 'L' and resid 134 through 155 Processing helix chain 'L' and resid 170 through 179 Processing helix chain 'L' and resid 179 through 191 removed outlier: 3.726A pdb=" N ILE L 186 " --> pdb=" O HIS L 182 " (cutoff:3.500A) Processing helix chain 'M' and resid 10 through 36 Processing helix chain 'M' and resid 45 through 73 removed outlier: 3.698A pdb=" N GLU M 58 " --> pdb=" O GLU M 54 " (cutoff:3.500A) Processing helix chain 'M' and resid 92 through 121 removed outlier: 3.629A pdb=" N ALA M 99 " --> pdb=" O GLU M 95 " (cutoff:3.500A) removed outlier: 3.743A pdb=" N MET M 103 " --> pdb=" O ALA M 99 " (cutoff:3.500A) Processing helix chain 'M' and resid 123 through 134 Processing helix chain 'M' and resid 134 through 155 Processing helix chain 'M' and resid 170 through 179 Processing helix chain 'M' and resid 179 through 191 removed outlier: 3.727A pdb=" N ILE M 186 " --> pdb=" O HIS M 182 " (cutoff:3.500A) Processing helix chain 'N' and resid 10 through 36 Processing helix chain 'N' and resid 45 through 73 removed outlier: 3.698A pdb=" N GLU N 58 " --> pdb=" O GLU N 54 " (cutoff:3.500A) Processing helix chain 'N' and resid 92 through 121 removed outlier: 3.629A pdb=" N ALA N 99 " --> pdb=" O GLU N 95 " (cutoff:3.500A) removed outlier: 3.742A pdb=" N MET N 103 " --> pdb=" O ALA N 99 " (cutoff:3.500A) Processing helix chain 'N' and resid 123 through 134 Processing helix chain 'N' and resid 134 through 155 Processing helix chain 'N' and resid 170 through 179 Processing helix chain 'N' and resid 179 through 191 removed outlier: 3.727A pdb=" N ILE N 186 " --> pdb=" O HIS N 182 " (cutoff:3.500A) Processing helix chain 'O' and resid 10 through 36 Processing helix chain 'O' and resid 45 through 73 removed outlier: 3.698A pdb=" N GLU O 58 " --> pdb=" O GLU O 54 " (cutoff:3.500A) Processing helix chain 'O' and resid 92 through 121 removed outlier: 3.629A pdb=" N ALA O 99 " --> pdb=" O GLU O 95 " (cutoff:3.500A) removed outlier: 3.743A pdb=" N MET O 103 " --> pdb=" O ALA O 99 " (cutoff:3.500A) Processing helix chain 'O' and resid 123 through 134 Processing helix chain 'O' and resid 134 through 155 Processing helix chain 'O' and resid 170 through 179 Processing helix chain 'O' and resid 179 through 191 removed outlier: 3.727A pdb=" N ILE O 186 " --> pdb=" O HIS O 182 " (cutoff:3.500A) Processing helix chain 'P' and resid 10 through 36 Processing helix chain 'P' and resid 45 through 73 removed outlier: 3.698A pdb=" N GLU P 58 " --> pdb=" O GLU P 54 " (cutoff:3.500A) Processing helix chain 'P' and resid 92 through 121 removed outlier: 3.629A pdb=" N ALA P 99 " --> pdb=" O GLU P 95 " (cutoff:3.500A) removed outlier: 3.743A pdb=" N MET P 103 " --> pdb=" O ALA P 99 " (cutoff:3.500A) Processing helix chain 'P' and resid 123 through 134 Processing helix chain 'P' and resid 134 through 155 Processing helix chain 'P' and resid 170 through 179 Processing helix chain 'P' and resid 179 through 191 removed outlier: 3.727A pdb=" N ILE P 186 " --> pdb=" O HIS P 182 " (cutoff:3.500A) Processing helix chain 'Q' and resid 10 through 36 Processing helix chain 'Q' and resid 45 through 73 removed outlier: 3.697A pdb=" N GLU Q 58 " --> pdb=" O GLU Q 54 " (cutoff:3.500A) Processing helix chain 'Q' and resid 92 through 121 removed outlier: 3.630A pdb=" N ALA Q 99 " --> pdb=" O GLU Q 95 " (cutoff:3.500A) removed outlier: 3.743A pdb=" N MET Q 103 " --> pdb=" O ALA Q 99 " (cutoff:3.500A) Processing helix chain 'Q' and resid 123 through 134 Processing helix chain 'Q' and resid 134 through 155 Processing helix chain 'Q' and resid 170 through 179 Processing helix chain 'Q' and resid 179 through 191 removed outlier: 3.726A pdb=" N ILE Q 186 " --> pdb=" O HIS Q 182 " (cutoff:3.500A) Processing helix chain 'R' and resid 10 through 36 Processing helix chain 'R' and resid 45 through 73 removed outlier: 3.698A pdb=" N GLU R 58 " --> pdb=" O GLU R 54 " (cutoff:3.500A) Processing helix chain 'R' and resid 92 through 121 removed outlier: 3.628A pdb=" N ALA R 99 " --> pdb=" O GLU R 95 " (cutoff:3.500A) removed outlier: 3.744A pdb=" N MET R 103 " --> pdb=" O ALA R 99 " (cutoff:3.500A) Processing helix chain 'R' and resid 123 through 134 Processing helix chain 'R' and resid 134 through 155 Processing helix chain 'R' and resid 170 through 179 Processing helix chain 'R' and resid 179 through 191 removed outlier: 3.727A pdb=" N ILE R 186 " --> pdb=" O HIS R 182 " (cutoff:3.500A) Processing helix chain 'S' and resid 10 through 36 Processing helix chain 'S' and resid 45 through 73 removed outlier: 3.698A pdb=" N GLU S 58 " --> pdb=" O GLU S 54 " (cutoff:3.500A) Processing helix chain 'S' and resid 92 through 121 removed outlier: 3.628A pdb=" N ALA S 99 " --> pdb=" O GLU S 95 " (cutoff:3.500A) removed outlier: 3.743A pdb=" N MET S 103 " --> pdb=" O ALA S 99 " (cutoff:3.500A) Processing helix chain 'S' and resid 123 through 134 Processing helix chain 'S' and resid 134 through 155 Processing helix chain 'S' and resid 170 through 179 Processing helix chain 'S' and resid 179 through 191 removed outlier: 3.727A pdb=" N ILE S 186 " --> pdb=" O HIS S 182 " (cutoff:3.500A) Processing helix chain 'T' and resid 10 through 36 Processing helix chain 'T' and resid 45 through 73 removed outlier: 3.698A pdb=" N GLU T 58 " --> pdb=" O GLU T 54 " (cutoff:3.500A) Processing helix chain 'T' and resid 92 through 121 removed outlier: 3.629A pdb=" N ALA T 99 " --> pdb=" O GLU T 95 " (cutoff:3.500A) removed outlier: 3.743A pdb=" N MET T 103 " --> pdb=" O ALA T 99 " (cutoff:3.500A) Processing helix chain 'T' and resid 123 through 134 Processing helix chain 'T' and resid 134 through 155 Processing helix chain 'T' and resid 170 through 179 Processing helix chain 'T' and resid 179 through 191 removed outlier: 3.727A pdb=" N ILE T 186 " --> pdb=" O HIS T 182 " (cutoff:3.500A) Processing helix chain 'U' and resid 10 through 36 Processing helix chain 'U' and resid 45 through 73 removed outlier: 3.698A pdb=" N GLU U 58 " --> pdb=" O GLU U 54 " (cutoff:3.500A) Processing helix chain 'U' and resid 92 through 121 removed outlier: 3.630A pdb=" N ALA U 99 " --> pdb=" O GLU U 95 " (cutoff:3.500A) removed outlier: 3.743A pdb=" N MET U 103 " --> pdb=" O ALA U 99 " (cutoff:3.500A) Processing helix chain 'U' and resid 123 through 134 Processing helix chain 'U' and resid 134 through 155 Processing helix chain 'U' and resid 170 through 179 Processing helix chain 'U' and resid 179 through 191 removed outlier: 3.726A pdb=" N ILE U 186 " --> pdb=" O HIS U 182 " (cutoff:3.500A) Processing helix chain 'V' and resid 10 through 36 Processing helix chain 'V' and resid 45 through 73 removed outlier: 3.699A pdb=" N GLU V 58 " --> pdb=" O GLU V 54 " (cutoff:3.500A) Processing helix chain 'V' and resid 92 through 121 removed outlier: 3.629A pdb=" N ALA V 99 " --> pdb=" O GLU V 95 " (cutoff:3.500A) removed outlier: 3.743A pdb=" N MET V 103 " --> pdb=" O ALA V 99 " (cutoff:3.500A) Processing helix chain 'V' and resid 123 through 134 Processing helix chain 'V' and resid 134 through 155 Processing helix chain 'V' and resid 170 through 179 Processing helix chain 'V' and resid 179 through 191 removed outlier: 3.727A pdb=" N ILE V 186 " --> pdb=" O HIS V 182 " (cutoff:3.500A) Processing helix chain 'W' and resid 10 through 36 Processing helix chain 'W' and resid 45 through 73 removed outlier: 3.698A pdb=" N GLU W 58 " --> pdb=" O GLU W 54 " (cutoff:3.500A) Processing helix chain 'W' and resid 92 through 121 removed outlier: 3.629A pdb=" N ALA W 99 " --> pdb=" O GLU W 95 " (cutoff:3.500A) removed outlier: 3.743A pdb=" N MET W 103 " --> pdb=" O ALA W 99 " (cutoff:3.500A) Processing helix chain 'W' and resid 123 through 134 Processing helix chain 'W' and resid 134 through 155 Processing helix chain 'W' and resid 170 through 179 Processing helix chain 'W' and resid 179 through 191 removed outlier: 3.727A pdb=" N ILE W 186 " --> pdb=" O HIS W 182 " (cutoff:3.500A) Processing helix chain 'B' and resid 10 through 36 Processing helix chain 'B' and resid 45 through 73 removed outlier: 3.698A pdb=" N GLU B 58 " --> pdb=" O GLU B 54 " (cutoff:3.500A) Processing helix chain 'B' and resid 92 through 121 removed outlier: 3.629A pdb=" N ALA B 99 " --> pdb=" O GLU B 95 " (cutoff:3.500A) removed outlier: 3.743A pdb=" N MET B 103 " --> pdb=" O ALA B 99 " (cutoff:3.500A) Processing helix chain 'B' and resid 123 through 134 Processing helix chain 'B' and resid 134 through 155 Processing helix chain 'B' and resid 170 through 179 Processing helix chain 'B' and resid 179 through 191 removed outlier: 3.726A pdb=" N ILE B 186 " --> pdb=" O HIS B 182 " (cutoff:3.500A) Processing helix chain 'D' and resid 10 through 36 Processing helix chain 'D' and resid 45 through 73 removed outlier: 3.698A pdb=" N GLU D 58 " --> pdb=" O GLU D 54 " (cutoff:3.500A) Processing helix chain 'D' and resid 92 through 121 removed outlier: 3.629A pdb=" N ALA D 99 " --> pdb=" O GLU D 95 " (cutoff:3.500A) removed outlier: 3.743A pdb=" N MET D 103 " --> pdb=" O ALA D 99 " (cutoff:3.500A) Processing helix chain 'D' and resid 123 through 134 Processing helix chain 'D' and resid 134 through 155 Processing helix chain 'D' and resid 170 through 179 Processing helix chain 'D' and resid 179 through 191 removed outlier: 3.728A pdb=" N ILE D 186 " --> pdb=" O HIS D 182 " (cutoff:3.500A) Processing helix chain 'F' and resid 10 through 36 Processing helix chain 'F' and resid 45 through 73 removed outlier: 3.698A pdb=" N GLU F 58 " --> pdb=" O GLU F 54 " (cutoff:3.500A) Processing helix chain 'F' and resid 92 through 121 removed outlier: 3.629A pdb=" N ALA F 99 " --> pdb=" O GLU F 95 " (cutoff:3.500A) removed outlier: 3.743A pdb=" N MET F 103 " --> pdb=" O ALA F 99 " (cutoff:3.500A) Processing helix chain 'F' and resid 123 through 134 Processing helix chain 'F' and resid 134 through 155 Processing helix chain 'F' and resid 170 through 179 Processing helix chain 'F' and resid 179 through 191 removed outlier: 3.727A pdb=" N ILE F 186 " --> pdb=" O HIS F 182 " (cutoff:3.500A) 2664 hydrogen bonds defined for protein. 7992 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: 5.71 Time building geometry restraints manager: 3.22 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: 12024 1.34 - 1.46: 7168 1.46 - 1.57: 15584 1.57 - 1.69: 0 1.69 - 1.81: 168 Bond restraints: 34944 Sorted by residual: bond pdb=" CG ARG G 121 " pdb=" CD ARG G 121 " ideal model delta sigma weight residual 1.520 1.559 -0.039 3.00e-02 1.11e+03 1.73e+00 bond pdb=" CG ARG V 121 " pdb=" CD ARG V 121 " ideal model delta sigma weight residual 1.520 1.559 -0.039 3.00e-02 1.11e+03 1.73e+00 bond pdb=" CG ARG T 121 " pdb=" CD ARG T 121 " ideal model delta sigma weight residual 1.520 1.559 -0.039 3.00e-02 1.11e+03 1.73e+00 bond pdb=" CG ARG U 121 " pdb=" CD ARG U 121 " ideal model delta sigma weight residual 1.520 1.559 -0.039 3.00e-02 1.11e+03 1.72e+00 bond pdb=" CG ARG L 121 " pdb=" CD ARG L 121 " ideal model delta sigma weight residual 1.520 1.559 -0.039 3.00e-02 1.11e+03 1.70e+00 ... (remaining 34939 not shown) Histogram of bond angle deviations from ideal: 0.00 - 2.05: 46069 2.05 - 4.09: 803 4.09 - 6.14: 24 6.14 - 8.19: 24 8.19 - 10.23: 24 Bond angle restraints: 46944 Sorted by residual: angle pdb=" CB ARG O 121 " pdb=" CG ARG O 121 " pdb=" CD ARG O 121 " ideal model delta sigma weight residual 111.30 121.53 -10.23 2.30e+00 1.89e-01 1.98e+01 angle pdb=" CB ARG C 121 " pdb=" CG ARG C 121 " pdb=" CD ARG C 121 " ideal model delta sigma weight residual 111.30 121.52 -10.22 2.30e+00 1.89e-01 1.97e+01 angle pdb=" CB ARG H 121 " pdb=" CG ARG H 121 " pdb=" CD ARG H 121 " ideal model delta sigma weight residual 111.30 121.52 -10.22 2.30e+00 1.89e-01 1.97e+01 angle pdb=" CB ARG L 121 " pdb=" CG ARG L 121 " pdb=" CD ARG L 121 " ideal model delta sigma weight residual 111.30 121.52 -10.22 2.30e+00 1.89e-01 1.97e+01 angle pdb=" CB ARG G 121 " pdb=" CG ARG G 121 " pdb=" CD ARG G 121 " ideal model delta sigma weight residual 111.30 121.50 -10.20 2.30e+00 1.89e-01 1.97e+01 ... (remaining 46939 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 16.82: 18000 16.82 - 33.63: 1920 33.63 - 50.45: 816 50.45 - 67.27: 264 67.27 - 84.08: 96 Dihedral angle restraints: 21096 sinusoidal: 8736 harmonic: 12360 Sorted by residual: dihedral pdb=" CB GLU J 61 " pdb=" CG GLU J 61 " pdb=" CD GLU J 61 " pdb=" OE1 GLU J 61 " ideal model delta sinusoidal sigma weight residual 0.00 -84.08 84.08 1 3.00e+01 1.11e-03 9.57e+00 dihedral pdb=" CB GLU E 61 " pdb=" CG GLU E 61 " pdb=" CD GLU E 61 " pdb=" OE1 GLU E 61 " ideal model delta sinusoidal sigma weight residual 0.00 -84.07 84.07 1 3.00e+01 1.11e-03 9.57e+00 dihedral pdb=" CB GLU Z 61 " pdb=" CG GLU Z 61 " pdb=" CD GLU Z 61 " pdb=" OE1 GLU Z 61 " ideal model delta sinusoidal sigma weight residual 0.00 -84.05 84.05 1 3.00e+01 1.11e-03 9.56e+00 ... (remaining 21093 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.025: 2144 0.025 - 0.050: 1797 0.050 - 0.076: 806 0.076 - 0.101: 239 0.101 - 0.126: 54 Chirality restraints: 5040 Sorted by residual: chirality pdb=" CB VAL C 139 " pdb=" CA VAL C 139 " pdb=" CG1 VAL C 139 " pdb=" CG2 VAL C 139 " both_signs ideal model delta sigma weight residual False -2.63 -2.50 -0.13 2.00e-01 2.50e+01 3.96e-01 chirality pdb=" CB VAL H 139 " pdb=" CA VAL H 139 " pdb=" CG1 VAL H 139 " pdb=" CG2 VAL H 139 " both_signs ideal model delta sigma weight residual False -2.63 -2.50 -0.13 2.00e-01 2.50e+01 3.91e-01 chirality pdb=" CB VAL I 139 " pdb=" CA VAL I 139 " pdb=" CG1 VAL I 139 " pdb=" CG2 VAL I 139 " both_signs ideal model delta sigma weight residual False -2.63 -2.51 -0.12 2.00e-01 2.50e+01 3.83e-01 ... (remaining 5037 not shown) Planarity restraints: 6240 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CD ARG B 121 " -0.041 9.50e-02 1.11e+02 2.37e-02 2.96e+00 pdb=" NE ARG B 121 " 0.012 2.00e-02 2.50e+03 pdb=" CZ ARG B 121 " -0.028 2.00e-02 2.50e+03 pdb=" NH1 ARG B 121 " 0.010 2.00e-02 2.50e+03 pdb=" NH2 ARG B 121 " 0.008 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CD ARG F 121 " -0.040 9.50e-02 1.11e+02 2.32e-02 2.90e+00 pdb=" NE ARG F 121 " 0.012 2.00e-02 2.50e+03 pdb=" CZ ARG F 121 " -0.028 2.00e-02 2.50e+03 pdb=" NH1 ARG F 121 " 0.010 2.00e-02 2.50e+03 pdb=" NH2 ARG F 121 " 0.008 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CD ARG H 121 " -0.040 9.50e-02 1.11e+02 2.32e-02 2.90e+00 pdb=" NE ARG H 121 " 0.012 2.00e-02 2.50e+03 pdb=" CZ ARG H 121 " -0.028 2.00e-02 2.50e+03 pdb=" NH1 ARG H 121 " 0.010 2.00e-02 2.50e+03 pdb=" NH2 ARG H 121 " 0.008 2.00e-02 2.50e+03 ... (remaining 6237 not shown) Histogram of nonbonded interaction distances: 2.01 - 2.59: 357 2.59 - 3.17: 30265 3.17 - 3.75: 57123 3.75 - 4.32: 81669 4.32 - 4.90: 132530 Nonbonded interactions: 301944 Sorted by model distance: nonbonded pdb=" OE1 GLU I 131 " pdb="FE FE I 202 " model vdw 2.015 2.260 nonbonded pdb=" OE1 GLU H 131 " pdb="FE FE H 201 " model vdw 2.018 2.260 nonbonded pdb=" OE1 GLU U 131 " pdb="FE FE K 201 " model vdw 2.038 2.260 nonbonded pdb=" OE1 GLU R 131 " pdb="FE FE H 201 " model vdw 2.050 2.260 nonbonded pdb=" OE1 GLU Q 131 " pdb="FE FE J 201 " model vdw 2.066 2.260 ... (remaining 301939 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Time spend for trying shortcut: 0.09 Found NCS groups: ncs_group { reference = chain 'Z' selection = chain 'E' selection = chain 'G' selection = chain 'M' selection = chain 'N' selection = chain 'O' selection = chain 'P' selection = chain 'Q' selection = chain 'R' selection = chain 'S' selection = chain 'T' selection = chain 'V' selection = chain 'W' } ncs_group { reference = chain 'A' selection = chain 'H' selection = chain 'I' selection = chain 'J' selection = chain 'B' } ncs_group { reference = chain 'C' selection = chain 'K' selection = chain 'L' selection = chain 'U' selection = chain 'D' selection = chain 'F' } 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=0.50 max=1.00 mean=0.99 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: 1.430 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: 0.430 Check model and map are aligned: 0.090 Set scattering table: 0.090 Process input model: 25.660 Find NCS groups from input model: 0.280 Set up NCS constraints: 0.080 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: 0.010 Load rotamer database and sin/cos tables:6.910 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 35.000 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8445 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 0.039 34944 Z= 0.344 Angle : 0.727 10.232 46944 Z= 0.438 Chirality : 0.041 0.126 5040 Planarity : 0.003 0.024 6240 Dihedral : 18.436 84.084 13080 Min Nonbonded Distance : 2.015 Molprobity Statistics. All-atom Clashscore : 8.51 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.15 % Favored : 98.85 % Rotamer: Outliers : 12.67 % Allowed : 16.08 % Favored : 71.25 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -2.77 (0.11), residues: 4176 helix: -1.51 (0.07), residues: 3408 sheet: None (None), residues: 0 loop : -2.43 (0.20), residues: 768 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.029 0.001 ARG B 121 TYR 0.006 0.001 TYR N 31 PHE 0.010 0.001 PHE Z 129 TRP 0.002 0.001 TRP Z 90 HIS 0.004 0.001 HIS A 125 Details of bonding type rmsd covalent geometry : bond 0.00735 (34944) covalent geometry : angle 0.72710 (46944) hydrogen bonds : bond 0.18847 ( 2664) hydrogen bonds : angle 7.05604 ( 7992) *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 8352 Ramachandran restraints generated. 4176 Oldfield, 0 Emsley, 4176 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 8352 Ramachandran restraints generated. 4176 Oldfield, 0 Emsley, 4176 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2000 residues out of total 3600 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 456 poor density : 1544 time to evaluate : 1.174 Fit side-chains REVERT: Z 46 GLU cc_start: 0.8305 (pp20) cc_final: 0.8044 (pp20) REVERT: Z 61 GLU cc_start: 0.8056 (mt-10) cc_final: 0.7846 (mt-10) REVERT: Z 87 GLN cc_start: 0.9134 (mt0) cc_final: 0.8897 (mt0) REVERT: Z 92 LYS cc_start: 0.9142 (mmpt) cc_final: 0.8634 (mmmt) REVERT: Z 95 GLU cc_start: 0.7995 (OUTLIER) cc_final: 0.7765 (pm20) REVERT: Z 103 MET cc_start: 0.8729 (ttm) cc_final: 0.8517 (ttm) REVERT: Z 176 GLU cc_start: 0.8799 (tm-30) cc_final: 0.8440 (tm-30) REVERT: A 61 GLU cc_start: 0.8045 (mt-10) cc_final: 0.7749 (mt-10) REVERT: A 64 GLU cc_start: 0.8578 (OUTLIER) cc_final: 0.8036 (mp0) REVERT: A 68 GLU cc_start: 0.8115 (pt0) cc_final: 0.7526 (pt0) REVERT: A 80 GLN cc_start: 0.8849 (mm-40) cc_final: 0.8541 (mm-40) REVERT: A 101 LEU cc_start: 0.9220 (OUTLIER) cc_final: 0.8824 (tt) REVERT: A 105 LYS cc_start: 0.9123 (mtpt) cc_final: 0.8893 (mtmm) REVERT: A 108 ASN cc_start: 0.9321 (t0) cc_final: 0.8843 (t0) REVERT: A 109 GLN cc_start: 0.8920 (tp40) cc_final: 0.8243 (mm-40) REVERT: A 113 ASP cc_start: 0.8593 (m-30) cc_final: 0.8211 (m-30) REVERT: A 128 ASP cc_start: 0.9070 (OUTLIER) cc_final: 0.8678 (t0) REVERT: A 132 SER cc_start: 0.9559 (OUTLIER) cc_final: 0.9328 (p) REVERT: A 176 GLU cc_start: 0.9033 (tm-30) cc_final: 0.8690 (tm-30) REVERT: C 61 GLU cc_start: 0.8091 (mt-10) cc_final: 0.7841 (mt-10) REVERT: C 80 GLN cc_start: 0.9045 (mm-40) cc_final: 0.8783 (mm-40) REVERT: C 87 GLN cc_start: 0.9210 (mt0) cc_final: 0.8982 (mt0) REVERT: C 92 LYS cc_start: 0.9119 (mmpt) cc_final: 0.8739 (mmmt) REVERT: C 101 LEU cc_start: 0.9294 (OUTLIER) cc_final: 0.9071 (tt) REVERT: C 109 GLN cc_start: 0.8982 (tp40) cc_final: 0.8776 (tp40) REVERT: C 123 ASP cc_start: 0.9155 (t0) cc_final: 0.8913 (t0) REVERT: C 132 SER cc_start: 0.9640 (OUTLIER) cc_final: 0.9436 (p) REVERT: C 136 ASP cc_start: 0.8425 (t70) cc_final: 0.8132 (t0) REVERT: C 140 LYS cc_start: 0.9229 (mttm) cc_final: 0.8887 (mmtm) REVERT: C 176 GLU cc_start: 0.9092 (tm-30) cc_final: 0.8886 (tm-30) REVERT: E 46 GLU cc_start: 0.8239 (pp20) cc_final: 0.7998 (pp20) REVERT: E 61 GLU cc_start: 0.8016 (mt-10) cc_final: 0.7717 (mt-10) REVERT: E 92 LYS cc_start: 0.9192 (mmpt) cc_final: 0.8681 (mmmt) REVERT: E 95 GLU cc_start: 0.8151 (OUTLIER) cc_final: 0.7883 (pm20) REVERT: E 123 ASP cc_start: 0.9118 (t0) cc_final: 0.8852 (t0) REVERT: E 140 LYS cc_start: 0.9241 (mttm) cc_final: 0.8959 (mmtm) REVERT: E 176 GLU cc_start: 0.8874 (tm-30) cc_final: 0.8586 (tm-30) REVERT: G 61 GLU cc_start: 0.7981 (mt-10) cc_final: 0.7610 (mt-10) REVERT: G 87 GLN cc_start: 0.9346 (mt0) cc_final: 0.9057 (mt0) REVERT: G 92 LYS cc_start: 0.9160 (mmpt) cc_final: 0.8396 (mmmt) REVERT: G 95 GLU cc_start: 0.8359 (OUTLIER) cc_final: 0.8113 (pm20) REVERT: G 123 ASP cc_start: 0.9103 (t0) cc_final: 0.8878 (t0) REVERT: H 46 GLU cc_start: 0.8226 (pp20) cc_final: 0.7928 (pp20) REVERT: H 59 LYS cc_start: 0.9050 (mmtm) cc_final: 0.8784 (mptt) REVERT: H 61 GLU cc_start: 0.8156 (mt-10) cc_final: 0.7803 (mt-10) REVERT: H 101 LEU cc_start: 0.9071 (OUTLIER) cc_final: 0.8819 (tt) REVERT: H 108 ASN cc_start: 0.9275 (t0) cc_final: 0.8973 (t0) REVERT: H 113 ASP cc_start: 0.8555 (m-30) cc_final: 0.8304 (m-30) REVERT: H 123 ASP cc_start: 0.9074 (t0) cc_final: 0.8843 (t70) REVERT: H 140 LYS cc_start: 0.9218 (mttm) cc_final: 0.8964 (mmtm) REVERT: H 176 GLU cc_start: 0.8916 (tm-30) cc_final: 0.8640 (tm-30) REVERT: I 31 TYR cc_start: 0.8899 (m-10) cc_final: 0.8381 (m-10) REVERT: I 46 GLU cc_start: 0.8154 (pp20) cc_final: 0.7940 (pp20) REVERT: I 61 GLU cc_start: 0.8039 (mt-10) cc_final: 0.7734 (mt-10) REVERT: I 80 GLN cc_start: 0.8850 (mm-40) cc_final: 0.8590 (mm-40) REVERT: I 92 LYS cc_start: 0.9025 (mmpt) cc_final: 0.8697 (mmmt) REVERT: I 101 LEU cc_start: 0.9106 (OUTLIER) cc_final: 0.8863 (tt) REVERT: I 104 GLU cc_start: 0.8533 (mm-30) cc_final: 0.8045 (mm-30) REVERT: I 108 ASN cc_start: 0.9205 (t0) cc_final: 0.8872 (t0) REVERT: I 140 LYS cc_start: 0.9248 (mttm) cc_final: 0.9026 (mmtm) REVERT: I 176 GLU cc_start: 0.9080 (tm-30) cc_final: 0.8646 (tm-30) REVERT: J 46 GLU cc_start: 0.8225 (pp20) cc_final: 0.8010 (pp20) REVERT: J 61 GLU cc_start: 0.8005 (mt-10) cc_final: 0.7714 (mt-10) REVERT: J 80 GLN cc_start: 0.9008 (mm-40) cc_final: 0.8786 (mm-40) REVERT: J 92 LYS cc_start: 0.9209 (mmpt) cc_final: 0.8648 (mmmt) REVERT: J 123 ASP cc_start: 0.9072 (t0) cc_final: 0.8799 (t0) REVERT: J 140 LYS cc_start: 0.9215 (mttm) cc_final: 0.8846 (mmtm) REVERT: J 176 GLU cc_start: 0.8998 (tm-30) cc_final: 0.8623 (tm-30) REVERT: K 46 GLU cc_start: 0.8252 (pp20) cc_final: 0.8045 (pp20) REVERT: K 61 GLU cc_start: 0.7977 (mt-10) cc_final: 0.7738 (mt-10) REVERT: K 80 GLN cc_start: 0.9016 (mm-40) cc_final: 0.8746 (mm-40) REVERT: K 87 GLN cc_start: 0.9240 (mt0) cc_final: 0.9036 (mt0) REVERT: K 92 LYS cc_start: 0.9019 (mmpt) cc_final: 0.8768 (mmmt) REVERT: K 95 GLU cc_start: 0.8353 (OUTLIER) cc_final: 0.8082 (mp0) REVERT: K 123 ASP cc_start: 0.9089 (t0) cc_final: 0.8835 (t0) REVERT: K 132 SER cc_start: 0.9592 (OUTLIER) cc_final: 0.9392 (p) REVERT: K 140 LYS cc_start: 0.9235 (mttm) cc_final: 0.9011 (mmtp) REVERT: K 176 GLU cc_start: 0.8960 (tm-30) cc_final: 0.8616 (tm-30) REVERT: L 61 GLU cc_start: 0.8050 (mt-10) cc_final: 0.7764 (mt-10) REVERT: L 80 GLN cc_start: 0.8913 (mm-40) cc_final: 0.8658 (mm-40) REVERT: L 87 GLN cc_start: 0.9206 (mt0) cc_final: 0.9002 (mt0) REVERT: L 92 LYS cc_start: 0.9020 (mmpt) cc_final: 0.8592 (mmmt) REVERT: L 101 LEU cc_start: 0.9376 (OUTLIER) cc_final: 0.9158 (tt) REVERT: L 109 GLN cc_start: 0.9043 (tp40) cc_final: 0.8349 (mm-40) REVERT: L 113 ASP cc_start: 0.8560 (m-30) cc_final: 0.8187 (m-30) REVERT: L 123 ASP cc_start: 0.9119 (t0) cc_final: 0.8864 (t0) REVERT: L 136 ASP cc_start: 0.8277 (t70) cc_final: 0.8035 (t0) REVERT: L 140 LYS cc_start: 0.9209 (mttm) cc_final: 0.8919 (mmtm) REVERT: L 176 GLU cc_start: 0.9035 (tm-30) cc_final: 0.8821 (tm-30) REVERT: M 46 GLU cc_start: 0.8218 (pp20) cc_final: 0.7967 (pp20) REVERT: M 61 GLU cc_start: 0.8056 (mt-10) cc_final: 0.7758 (mt-10) REVERT: M 68 GLU cc_start: 0.8209 (pt0) cc_final: 0.7591 (pt0) REVERT: M 80 GLN cc_start: 0.8622 (mm-40) cc_final: 0.8396 (mm-40) REVERT: M 101 LEU cc_start: 0.9347 (OUTLIER) cc_final: 0.9049 (tt) REVERT: M 117 LEU cc_start: 0.9434 (tp) cc_final: 0.9227 (OUTLIER) REVERT: M 123 ASP cc_start: 0.9146 (t0) cc_final: 0.8913 (t0) REVERT: M 132 SER cc_start: 0.9576 (OUTLIER) cc_final: 0.9336 (p) REVERT: M 176 GLU cc_start: 0.8943 (tm-30) cc_final: 0.8591 (tm-30) REVERT: N 8 ASN cc_start: 0.8791 (t0) cc_final: 0.8371 (t0) REVERT: N 14 GLU cc_start: 0.8879 (tt0) cc_final: 0.8650 (tt0) REVERT: N 92 LYS cc_start: 0.8965 (mmpt) cc_final: 0.8112 (mmmt) REVERT: N 95 GLU cc_start: 0.8402 (OUTLIER) cc_final: 0.8089 (pm20) REVERT: N 109 GLN cc_start: 0.8957 (tp40) cc_final: 0.8715 (mm-40) REVERT: O 3 SER cc_start: 0.9201 (t) cc_final: 0.8894 (t) REVERT: O 8 ASN cc_start: 0.8745 (t0) cc_final: 0.8290 (t0) REVERT: O 14 GLU cc_start: 0.8793 (tt0) cc_final: 0.8529 (tt0) REVERT: O 92 LYS cc_start: 0.8969 (mmpt) cc_final: 0.8131 (mmmt) REVERT: O 95 GLU cc_start: 0.8370 (OUTLIER) cc_final: 0.8090 (pm20) REVERT: P 14 GLU cc_start: 0.8995 (tt0) cc_final: 0.8794 (tt0) REVERT: P 28 SER cc_start: 0.9316 (t) cc_final: 0.9095 (p) REVERT: P 46 GLU cc_start: 0.8235 (pp20) cc_final: 0.7930 (pp20) REVERT: P 61 GLU cc_start: 0.8031 (mt-10) cc_final: 0.7640 (mt-10) REVERT: P 68 GLU cc_start: 0.8229 (pt0) cc_final: 0.7629 (pt0) REVERT: P 80 GLN cc_start: 0.8492 (mm-40) cc_final: 0.8291 (mm-40) REVERT: P 101 LEU cc_start: 0.9266 (OUTLIER) cc_final: 0.8966 (tt) REVERT: P 123 ASP cc_start: 0.8959 (t0) cc_final: 0.8719 (t0) REVERT: P 132 SER cc_start: 0.9521 (OUTLIER) cc_final: 0.9271 (p) REVERT: P 140 LYS cc_start: 0.9220 (mttm) cc_final: 0.9016 (mmtm) REVERT: Q 46 GLU cc_start: 0.8264 (pp20) cc_final: 0.8019 (pp20) REVERT: Q 59 LYS cc_start: 0.9115 (mmtm) cc_final: 0.8854 (mptt) REVERT: Q 61 GLU cc_start: 0.8049 (mt-10) cc_final: 0.7716 (mt-10) REVERT: Q 80 GLN cc_start: 0.8945 (mm-40) cc_final: 0.8683 (mm-40) REVERT: Q 92 LYS cc_start: 0.9123 (mmpt) cc_final: 0.8579 (mmmt) REVERT: Q 95 GLU cc_start: 0.8184 (OUTLIER) cc_final: 0.7904 (pm20) REVERT: Q 123 ASP cc_start: 0.9028 (t0) cc_final: 0.8751 (t70) REVERT: Q 176 GLU cc_start: 0.8874 (tm-30) cc_final: 0.8586 (tm-30) REVERT: R 61 GLU cc_start: 0.8030 (mt-10) cc_final: 0.7792 (mt-10) REVERT: R 80 GLN cc_start: 0.9044 (mm-40) cc_final: 0.8838 (mm-40) REVERT: R 87 GLN cc_start: 0.9283 (mt0) cc_final: 0.8992 (mt0) REVERT: R 92 LYS cc_start: 0.9149 (mmpt) cc_final: 0.8385 (mmmt) REVERT: R 95 GLU cc_start: 0.8333 (OUTLIER) cc_final: 0.8110 (pm20) REVERT: R 108 ASN cc_start: 0.9341 (t0) cc_final: 0.8987 (t0) REVERT: R 176 GLU cc_start: 0.9041 (tm-30) cc_final: 0.8804 (tm-30) REVERT: R 182 HIS cc_start: 0.8870 (t70) cc_final: 0.8660 (t70) REVERT: S 8 ASN cc_start: 0.8801 (t0) cc_final: 0.8426 (t0) REVERT: S 14 GLU cc_start: 0.8833 (tt0) cc_final: 0.8620 (tt0) REVERT: S 92 LYS cc_start: 0.8958 (mmpt) cc_final: 0.8125 (mmmt) REVERT: S 95 GLU cc_start: 0.8417 (OUTLIER) cc_final: 0.8090 (pm20) REVERT: T 8 ASN cc_start: 0.8771 (t0) cc_final: 0.8402 (t0) REVERT: T 14 GLU cc_start: 0.8810 (tt0) cc_final: 0.8602 (tt0) REVERT: T 92 LYS cc_start: 0.8982 (mmpt) cc_final: 0.8123 (mmmt) REVERT: T 95 GLU cc_start: 0.8393 (OUTLIER) cc_final: 0.8095 (pm20) REVERT: T 103 MET cc_start: 0.8758 (ttm) cc_final: 0.8532 (ttm) REVERT: T 109 GLN cc_start: 0.8965 (tp40) cc_final: 0.8728 (mm-40) REVERT: U 31 TYR cc_start: 0.8884 (m-10) cc_final: 0.8406 (m-10) REVERT: U 46 GLU cc_start: 0.8156 (pp20) cc_final: 0.7948 (pp20) REVERT: U 61 GLU cc_start: 0.8080 (mt-10) cc_final: 0.7751 (mt-10) REVERT: U 80 GLN cc_start: 0.8584 (mm-40) cc_final: 0.8359 (mm-40) REVERT: U 92 LYS cc_start: 0.9003 (mmpt) cc_final: 0.8701 (mmmt) REVERT: U 101 LEU cc_start: 0.9114 (OUTLIER) cc_final: 0.8857 (tt) REVERT: U 104 GLU cc_start: 0.8567 (mm-30) cc_final: 0.8108 (mm-30) REVERT: U 108 ASN cc_start: 0.9260 (t0) cc_final: 0.8890 (t0) REVERT: U 140 LYS cc_start: 0.9247 (mttm) cc_final: 0.8939 (mmtm) REVERT: U 176 GLU cc_start: 0.9067 (tm-30) cc_final: 0.8653 (tm-30) REVERT: V 61 GLU cc_start: 0.7908 (mt-10) cc_final: 0.7703 (mt-10) REVERT: V 80 GLN cc_start: 0.9077 (mm-40) cc_final: 0.8872 (mm-40) REVERT: V 87 GLN cc_start: 0.9330 (mt0) cc_final: 0.9070 (mt0) REVERT: V 92 LYS cc_start: 0.9159 (mmpt) cc_final: 0.8414 (mmmt) REVERT: V 95 GLU cc_start: 0.8328 (OUTLIER) cc_final: 0.8115 (pm20) REVERT: V 101 LEU cc_start: 0.9320 (OUTLIER) cc_final: 0.9095 (tt) REVERT: V 109 GLN cc_start: 0.8987 (tp40) cc_final: 0.8779 (tp40) REVERT: V 123 ASP cc_start: 0.9080 (t0) cc_final: 0.8841 (t0) REVERT: V 132 SER cc_start: 0.9600 (OUTLIER) cc_final: 0.9395 (p) REVERT: V 140 LYS cc_start: 0.9226 (mttm) cc_final: 0.9019 (mmtm) REVERT: V 176 GLU cc_start: 0.9043 (tm-30) cc_final: 0.8833 (tm-30) REVERT: V 182 HIS cc_start: 0.8809 (t70) cc_final: 0.8585 (t70) REVERT: W 61 GLU cc_start: 0.8094 (mt-10) cc_final: 0.7844 (mt-10) REVERT: W 80 GLN cc_start: 0.9013 (mm-40) cc_final: 0.8749 (mm-40) REVERT: W 87 GLN cc_start: 0.9251 (mt0) cc_final: 0.9000 (mt0) REVERT: W 92 LYS cc_start: 0.9177 (mmpt) cc_final: 0.8738 (mmmt) REVERT: W 101 LEU cc_start: 0.9294 (OUTLIER) cc_final: 0.9059 (tt) REVERT: W 123 ASP cc_start: 0.9115 (t0) cc_final: 0.8842 (t0) REVERT: W 140 LYS cc_start: 0.9206 (mttm) cc_final: 0.8916 (mmtm) REVERT: W 176 GLU cc_start: 0.9081 (tm-30) cc_final: 0.8760 (tm-30) REVERT: B 61 GLU cc_start: 0.8031 (mt-10) cc_final: 0.7730 (mt-10) REVERT: B 80 GLN cc_start: 0.8886 (mm-40) cc_final: 0.8613 (mm-40) REVERT: B 92 LYS cc_start: 0.9115 (mmpt) cc_final: 0.8423 (mmmt) REVERT: B 106 ASN cc_start: 0.9417 (t0) cc_final: 0.9211 (t0) REVERT: B 108 ASN cc_start: 0.9260 (t0) cc_final: 0.8829 (t0) REVERT: B 109 GLN cc_start: 0.8720 (tp40) cc_final: 0.8395 (tp40) REVERT: B 113 ASP cc_start: 0.8433 (m-30) cc_final: 0.8172 (m-30) REVERT: B 128 ASP cc_start: 0.8956 (OUTLIER) cc_final: 0.8517 (t0) REVERT: B 176 GLU cc_start: 0.9038 (tm-30) cc_final: 0.8722 (tm-30) REVERT: D 46 GLU cc_start: 0.8240 (pp20) cc_final: 0.7983 (pp20) REVERT: D 61 GLU cc_start: 0.8066 (mt-10) cc_final: 0.7786 (mt-10) REVERT: D 80 GLN cc_start: 0.8844 (mm-40) cc_final: 0.8587 (mm-40) REVERT: D 101 LEU cc_start: 0.9322 (OUTLIER) cc_final: 0.9052 (tt) REVERT: D 109 GLN cc_start: 0.9023 (tp40) cc_final: 0.8318 (mm-40) REVERT: D 113 ASP cc_start: 0.8567 (m-30) cc_final: 0.8183 (m-30) REVERT: D 123 ASP cc_start: 0.8985 (t0) cc_final: 0.8739 (t0) REVERT: D 132 SER cc_start: 0.9578 (OUTLIER) cc_final: 0.9343 (p) REVERT: D 140 LYS cc_start: 0.9235 (mttm) cc_final: 0.8956 (mmtm) REVERT: D 176 GLU cc_start: 0.8861 (tm-30) cc_final: 0.8561 (tm-30) REVERT: F 61 GLU cc_start: 0.8060 (mt-10) cc_final: 0.7726 (mt-10) REVERT: F 80 GLN cc_start: 0.8757 (mm-40) cc_final: 0.8488 (mm-40) REVERT: F 92 LYS cc_start: 0.8925 (mmpt) cc_final: 0.8637 (mmmt) REVERT: F 101 LEU cc_start: 0.9138 (OUTLIER) cc_final: 0.8904 (tt) REVERT: F 108 ASN cc_start: 0.9180 (t0) cc_final: 0.8831 (t0) REVERT: F 140 LYS cc_start: 0.9249 (mttm) cc_final: 0.9003 (mmtm) REVERT: F 176 GLU cc_start: 0.9058 (tm-30) cc_final: 0.8783 (tm-30) outliers start: 456 outliers final: 190 residues processed: 1756 average time/residue: 0.6807 time to fit residues: 1414.5345 Evaluate side-chains 1643 residues out of total 3600 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 222 poor density : 1421 time to evaluate : 1.281 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain Z residue 12 GLU Chi-restraints excluded: chain Z residue 33 SER Chi-restraints excluded: chain Z residue 64 GLU Chi-restraints excluded: chain Z residue 86 SER Chi-restraints excluded: chain Z residue 88 ASP Chi-restraints excluded: chain Z residue 95 GLU Chi-restraints excluded: chain Z residue 119 SER Chi-restraints excluded: chain Z residue 127 CYS Chi-restraints excluded: chain A residue 12 GLU Chi-restraints excluded: chain A residue 33 SER Chi-restraints excluded: chain A residue 64 GLU Chi-restraints excluded: chain A residue 86 SER Chi-restraints excluded: chain A residue 101 LEU Chi-restraints excluded: chain A residue 119 SER Chi-restraints excluded: chain A residue 121 ARG Chi-restraints excluded: chain A residue 127 CYS Chi-restraints excluded: chain A residue 128 ASP Chi-restraints excluded: chain A residue 132 SER Chi-restraints excluded: chain A residue 169 SER Chi-restraints excluded: chain C residue 12 GLU Chi-restraints excluded: chain C residue 33 SER Chi-restraints excluded: chain C residue 64 GLU Chi-restraints excluded: chain C residue 86 SER Chi-restraints excluded: chain C residue 88 ASP Chi-restraints excluded: chain C residue 101 LEU Chi-restraints excluded: chain C residue 119 SER Chi-restraints excluded: chain C residue 121 ARG Chi-restraints excluded: chain C residue 127 CYS Chi-restraints excluded: chain C residue 132 SER Chi-restraints excluded: chain E residue 12 GLU Chi-restraints excluded: chain E residue 33 SER Chi-restraints excluded: chain E residue 64 GLU Chi-restraints excluded: chain E residue 86 SER Chi-restraints excluded: chain E residue 88 ASP Chi-restraints excluded: chain E residue 95 GLU Chi-restraints excluded: chain E residue 119 SER Chi-restraints excluded: chain E residue 121 ARG Chi-restraints excluded: chain E residue 127 CYS Chi-restraints excluded: chain G residue 12 GLU Chi-restraints excluded: chain G residue 33 SER Chi-restraints excluded: chain G residue 86 SER Chi-restraints excluded: chain G residue 88 ASP Chi-restraints excluded: chain G residue 95 GLU Chi-restraints excluded: chain G residue 119 SER Chi-restraints excluded: chain G residue 121 ARG Chi-restraints excluded: chain G residue 127 CYS Chi-restraints excluded: chain H residue 12 GLU Chi-restraints excluded: chain H residue 33 SER Chi-restraints excluded: chain H residue 64 GLU Chi-restraints excluded: chain H residue 86 SER Chi-restraints excluded: chain H residue 88 ASP Chi-restraints excluded: chain H residue 101 LEU Chi-restraints excluded: chain H residue 119 SER Chi-restraints excluded: chain H residue 121 ARG Chi-restraints excluded: chain H residue 127 CYS Chi-restraints excluded: chain H residue 169 SER Chi-restraints excluded: chain I residue 12 GLU Chi-restraints excluded: chain I residue 64 GLU Chi-restraints excluded: chain I residue 86 SER Chi-restraints excluded: chain I residue 88 ASP Chi-restraints excluded: chain I residue 101 LEU Chi-restraints excluded: chain I residue 119 SER Chi-restraints excluded: chain I residue 121 ARG Chi-restraints excluded: chain I residue 127 CYS Chi-restraints excluded: chain J residue 12 GLU Chi-restraints excluded: chain J residue 33 SER Chi-restraints excluded: chain J residue 64 GLU Chi-restraints excluded: chain J residue 86 SER Chi-restraints excluded: chain J residue 88 ASP Chi-restraints excluded: chain J residue 119 SER Chi-restraints excluded: chain J residue 121 ARG Chi-restraints excluded: chain J residue 127 CYS Chi-restraints excluded: chain K residue 12 GLU Chi-restraints excluded: chain K residue 33 SER Chi-restraints excluded: chain K residue 64 GLU Chi-restraints excluded: chain K residue 86 SER Chi-restraints excluded: chain K residue 88 ASP Chi-restraints excluded: chain K residue 95 GLU Chi-restraints excluded: chain K residue 119 SER Chi-restraints excluded: chain K residue 121 ARG Chi-restraints excluded: chain K residue 127 CYS Chi-restraints excluded: chain K residue 132 SER Chi-restraints excluded: chain L residue 12 GLU Chi-restraints excluded: chain L residue 33 SER Chi-restraints excluded: chain L residue 64 GLU Chi-restraints excluded: chain L residue 86 SER Chi-restraints excluded: chain L residue 88 ASP Chi-restraints excluded: chain L residue 101 LEU Chi-restraints excluded: chain L residue 119 SER Chi-restraints excluded: chain L residue 121 ARG Chi-restraints excluded: chain L residue 127 CYS Chi-restraints excluded: chain M residue 12 GLU Chi-restraints excluded: chain M residue 33 SER Chi-restraints excluded: chain M residue 64 GLU Chi-restraints excluded: chain M residue 86 SER Chi-restraints excluded: chain M residue 88 ASP Chi-restraints excluded: chain M residue 101 LEU Chi-restraints excluded: chain M residue 119 SER Chi-restraints excluded: chain M residue 121 ARG Chi-restraints excluded: chain M residue 127 CYS Chi-restraints excluded: chain M residue 128 ASP Chi-restraints excluded: chain M residue 132 SER Chi-restraints excluded: chain M residue 169 SER Chi-restraints excluded: chain N residue 12 GLU Chi-restraints excluded: chain N residue 33 SER Chi-restraints excluded: chain N residue 86 SER Chi-restraints excluded: chain N residue 88 ASP Chi-restraints excluded: chain N residue 89 GLU Chi-restraints excluded: chain N residue 95 GLU Chi-restraints excluded: chain N residue 121 ARG Chi-restraints excluded: chain N residue 127 CYS Chi-restraints excluded: chain N residue 128 ASP Chi-restraints excluded: chain O residue 12 GLU Chi-restraints excluded: chain O residue 33 SER Chi-restraints excluded: chain O residue 86 SER Chi-restraints excluded: chain O residue 88 ASP Chi-restraints excluded: chain O residue 89 GLU Chi-restraints excluded: chain O residue 95 GLU Chi-restraints excluded: chain O residue 121 ARG Chi-restraints excluded: chain O residue 127 CYS Chi-restraints excluded: chain O residue 128 ASP Chi-restraints excluded: chain P residue 12 GLU Chi-restraints excluded: chain P residue 33 SER Chi-restraints excluded: chain P residue 64 GLU Chi-restraints excluded: chain P residue 86 SER Chi-restraints excluded: chain P residue 88 ASP Chi-restraints excluded: chain P residue 101 LEU Chi-restraints excluded: chain P residue 119 SER Chi-restraints excluded: chain P residue 121 ARG Chi-restraints excluded: chain P residue 127 CYS Chi-restraints excluded: chain P residue 132 SER Chi-restraints excluded: chain P residue 169 SER Chi-restraints excluded: chain Q residue 12 GLU Chi-restraints excluded: chain Q residue 33 SER Chi-restraints excluded: chain Q residue 64 GLU Chi-restraints excluded: chain Q residue 86 SER Chi-restraints excluded: chain Q residue 88 ASP Chi-restraints excluded: chain Q residue 95 GLU Chi-restraints excluded: chain Q residue 119 SER Chi-restraints excluded: chain Q residue 121 ARG Chi-restraints excluded: chain Q residue 127 CYS Chi-restraints excluded: chain R residue 12 GLU Chi-restraints excluded: chain R residue 33 SER Chi-restraints excluded: chain R residue 64 GLU Chi-restraints excluded: chain R residue 86 SER Chi-restraints excluded: chain R residue 88 ASP Chi-restraints excluded: chain R residue 95 GLU Chi-restraints excluded: chain R residue 119 SER Chi-restraints excluded: chain R residue 121 ARG Chi-restraints excluded: chain R residue 127 CYS Chi-restraints excluded: chain S residue 12 GLU Chi-restraints excluded: chain S residue 33 SER Chi-restraints excluded: chain S residue 86 SER Chi-restraints excluded: chain S residue 88 ASP Chi-restraints excluded: chain S residue 89 GLU Chi-restraints excluded: chain S residue 95 GLU Chi-restraints excluded: chain S residue 121 ARG Chi-restraints excluded: chain S residue 127 CYS Chi-restraints excluded: chain S residue 128 ASP Chi-restraints excluded: chain T residue 12 GLU Chi-restraints excluded: chain T residue 33 SER Chi-restraints excluded: chain T residue 86 SER Chi-restraints excluded: chain T residue 88 ASP Chi-restraints excluded: chain T residue 89 GLU Chi-restraints excluded: chain T residue 95 GLU Chi-restraints excluded: chain T residue 121 ARG Chi-restraints excluded: chain T residue 127 CYS Chi-restraints excluded: chain T residue 128 ASP Chi-restraints excluded: chain U residue 12 GLU Chi-restraints excluded: chain U residue 33 SER Chi-restraints excluded: chain U residue 64 GLU Chi-restraints excluded: chain U residue 86 SER Chi-restraints excluded: chain U residue 101 LEU Chi-restraints excluded: chain U residue 119 SER Chi-restraints excluded: chain U residue 121 ARG Chi-restraints excluded: chain U residue 127 CYS Chi-restraints excluded: chain V residue 12 GLU Chi-restraints excluded: chain V residue 33 SER Chi-restraints excluded: chain V residue 64 GLU Chi-restraints excluded: chain V residue 86 SER Chi-restraints excluded: chain V residue 88 ASP Chi-restraints excluded: chain V residue 95 GLU Chi-restraints excluded: chain V residue 101 LEU Chi-restraints excluded: chain V residue 119 SER Chi-restraints excluded: chain V residue 121 ARG Chi-restraints excluded: chain V residue 127 CYS Chi-restraints excluded: chain V residue 132 SER Chi-restraints excluded: chain W residue 12 GLU Chi-restraints excluded: chain W residue 33 SER Chi-restraints excluded: chain W residue 64 GLU Chi-restraints excluded: chain W residue 86 SER Chi-restraints excluded: chain W residue 88 ASP Chi-restraints excluded: chain W residue 101 LEU Chi-restraints excluded: chain W residue 119 SER Chi-restraints excluded: chain W residue 121 ARG Chi-restraints excluded: chain W residue 127 CYS Chi-restraints excluded: chain B residue 64 GLU Chi-restraints excluded: chain B residue 86 SER Chi-restraints excluded: chain B residue 119 SER Chi-restraints excluded: chain B residue 121 ARG Chi-restraints excluded: chain B residue 127 CYS Chi-restraints excluded: chain B residue 128 ASP Chi-restraints excluded: chain D residue 12 GLU Chi-restraints excluded: chain D residue 33 SER Chi-restraints excluded: chain D residue 64 GLU Chi-restraints excluded: chain D residue 86 SER Chi-restraints excluded: chain D residue 88 ASP Chi-restraints excluded: chain D residue 101 LEU Chi-restraints excluded: chain D residue 119 SER Chi-restraints excluded: chain D residue 121 ARG Chi-restraints excluded: chain D residue 127 CYS Chi-restraints excluded: chain D residue 132 SER Chi-restraints excluded: chain D residue 169 SER Chi-restraints excluded: chain F residue 12 GLU Chi-restraints excluded: chain F residue 33 SER Chi-restraints excluded: chain F residue 64 GLU Chi-restraints excluded: chain F residue 86 SER Chi-restraints excluded: chain F residue 88 ASP Chi-restraints excluded: chain F residue 101 LEU Chi-restraints excluded: chain F residue 119 SER Chi-restraints excluded: chain F residue 121 ARG Chi-restraints excluded: chain F residue 127 CYS Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 408 random chunks: chunk 197 optimal weight: 0.8980 chunk 388 optimal weight: 0.9990 chunk 215 optimal weight: 3.9990 chunk 20 optimal weight: 0.9980 chunk 132 optimal weight: 5.9990 chunk 261 optimal weight: 0.7980 chunk 248 optimal weight: 0.9980 chunk 207 optimal weight: 1.9990 chunk 401 optimal weight: 0.9990 chunk 155 optimal weight: 0.7980 chunk 244 optimal weight: 4.9990 overall best weight: 0.8980 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: Z 83 GLN Z 87 GLN Z 182 HIS Z 190 GLN A 4 GLN A 87 GLN A 190 GLN C 83 GLN C 87 GLN C 190 GLN E 83 GLN E 87 GLN E 190 GLN G 83 GLN G 87 GLN G 94 GLN G 190 GLN H 4 GLN H 87 GLN H 190 GLN I 4 GLN I 87 GLN I 190 GLN J 22 ASN J 83 GLN J 87 GLN J 190 GLN K 8 ASN K 83 GLN K 87 GLN K 182 HIS K 190 GLN L 4 GLN L 87 GLN L 190 GLN M 4 GLN M 87 GLN M 190 GLN N 83 GLN N 94 GLN N 147 ASN ** N 190 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 94 GLN O 147 ASN ** O 190 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 4 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 8 ASN P 87 GLN P 190 GLN Q 4 GLN Q 8 ASN Q 83 GLN Q 87 GLN Q 182 HIS Q 190 GLN R 4 GLN R 22 ASN R 83 GLN R 87 GLN S 83 GLN S 94 GLN S 147 ASN ** S 190 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 83 GLN T 94 GLN T 147 ASN ** T 190 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 4 GLN U 87 GLN U 190 GLN V 83 GLN V 87 GLN V 190 GLN W 4 GLN W 8 ASN W 83 GLN W 87 GLN W 190 GLN B 4 GLN B 87 GLN B 190 GLN D 4 GLN D 87 GLN D 190 GLN F 4 GLN F 87 GLN F 190 GLN Total number of N/Q/H flips: 82 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3336 r_free = 0.3336 target = 0.095144 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 29)----------------| | r_work = 0.3122 r_free = 0.3122 target = 0.082651 restraints weight = 69219.972| |-----------------------------------------------------------------------------| r_work (start): 0.3115 rms_B_bonded: 3.25 r_work: 0.2928 rms_B_bonded: 3.94 restraints_weight: 0.5000 r_work (final): 0.2928 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.2944 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.2944 r_free = 0.2944 target_work(ls_wunit_k1) = 0.074 | | occupancies: max = 1.00 min = 0.50 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.2913 r_free = 0.2913 target_work(ls_wunit_k1) = 0.072 | | occupancies: max = 1.00 min = 0.25 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| r_final: 0.2913 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8296 moved from start: 0.2586 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.032 34944 Z= 0.119 Angle : 0.513 5.315 46944 Z= 0.278 Chirality : 0.035 0.125 5040 Planarity : 0.003 0.025 6240 Dihedral : 9.089 78.888 5101 Min Nonbonded Distance : 2.176 Molprobity Statistics. All-atom Clashscore : 6.61 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.25 % Favored : 98.75 % Rotamer: Outliers : 3.53 % Allowed : 26.11 % Favored : 70.36 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: 0.54 (0.13), residues: 4176 helix: 0.88 (0.09), residues: 3432 sheet: None (None), residues: 0 loop : -1.87 (0.21), residues: 744 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.006 0.000 ARG H 19 TYR 0.014 0.001 TYR P 173 PHE 0.009 0.001 PHE A 129 TRP 0.007 0.001 TRP R 90 HIS 0.007 0.001 HIS Z 182 Details of bonding type rmsd covalent geometry : bond 0.00263 (34944) covalent geometry : angle 0.51316 (46944) hydrogen bonds : bond 0.03294 ( 2664) hydrogen bonds : angle 3.35903 ( 7992) *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 8352 Ramachandran restraints generated. 4176 Oldfield, 0 Emsley, 4176 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 8352 Ramachandran restraints generated. 4176 Oldfield, 0 Emsley, 4176 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1780 residues out of total 3600 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 127 poor density : 1653 time to evaluate : 1.158 Fit side-chains revert: symmetry clash REVERT: Z 8 ASN cc_start: 0.8991 (t0) cc_final: 0.8776 (t0) REVERT: Z 12 GLU cc_start: 0.8996 (mp0) cc_final: 0.8571 (mp0) REVERT: Z 46 GLU cc_start: 0.8862 (pp20) cc_final: 0.8455 (pp20) REVERT: Z 57 GLU cc_start: 0.3382 (OUTLIER) cc_final: 0.3074 (mt-10) REVERT: Z 58 GLU cc_start: 0.6497 (mm-30) cc_final: 0.6250 (mm-30) REVERT: Z 61 GLU cc_start: 0.8330 (mt-10) cc_final: 0.8085 (mt-10) REVERT: Z 68 GLU cc_start: 0.8760 (pt0) cc_final: 0.8319 (pp20) REVERT: Z 87 GLN cc_start: 0.9373 (mt0) cc_final: 0.9049 (mt0) REVERT: Z 121 ARG cc_start: 0.8991 (tpp-160) cc_final: 0.8690 (tpp80) REVERT: Z 138 GLU cc_start: 0.8843 (OUTLIER) cc_final: 0.8618 (mm-30) REVERT: Z 176 GLU cc_start: 0.9244 (tm-30) cc_final: 0.8843 (tm-30) REVERT: A 12 GLU cc_start: 0.8893 (mp0) cc_final: 0.8470 (mp0) REVERT: A 57 GLU cc_start: 0.3032 (OUTLIER) cc_final: 0.2477 (mt-10) REVERT: A 58 GLU cc_start: 0.6762 (mm-30) cc_final: 0.6432 (mm-30) REVERT: A 61 GLU cc_start: 0.8426 (mt-10) cc_final: 0.8114 (mt-10) REVERT: A 68 GLU cc_start: 0.8700 (pt0) cc_final: 0.8390 (pp20) REVERT: A 80 GLN cc_start: 0.9155 (mm-40) cc_final: 0.8837 (mm-40) REVERT: A 95 GLU cc_start: 0.8904 (mp0) cc_final: 0.8559 (mp0) REVERT: A 108 ASN cc_start: 0.9015 (t0) cc_final: 0.8611 (t0) REVERT: A 121 ARG cc_start: 0.9025 (mmm160) cc_final: 0.8779 (mmm-85) REVERT: A 123 ASP cc_start: 0.9053 (t0) cc_final: 0.8853 (t70) REVERT: A 128 ASP cc_start: 0.8858 (t70) cc_final: 0.8618 (t0) REVERT: A 132 SER cc_start: 0.9438 (t) cc_final: 0.9132 (p) REVERT: A 140 LYS cc_start: 0.9278 (tppp) cc_final: 0.8892 (mmtm) REVERT: A 176 GLU cc_start: 0.9440 (tm-30) cc_final: 0.8725 (tm-30) REVERT: C 12 GLU cc_start: 0.8892 (mp0) cc_final: 0.8528 (mp0) REVERT: C 57 GLU cc_start: 0.3243 (OUTLIER) cc_final: 0.2717 (mt-10) REVERT: C 58 GLU cc_start: 0.6937 (mm-30) cc_final: 0.6718 (mm-30) REVERT: C 61 GLU cc_start: 0.8399 (mt-10) cc_final: 0.8169 (mt-10) REVERT: C 68 GLU cc_start: 0.8815 (pt0) cc_final: 0.8433 (pp20) REVERT: C 80 GLN cc_start: 0.9232 (mm-40) cc_final: 0.8921 (mm-40) REVERT: C 87 GLN cc_start: 0.9411 (mt0) cc_final: 0.9101 (mt0) REVERT: C 95 GLU cc_start: 0.8951 (mp0) cc_final: 0.8563 (mp0) REVERT: C 108 ASN cc_start: 0.9088 (t0) cc_final: 0.8880 (t0) REVERT: C 132 SER cc_start: 0.9523 (t) cc_final: 0.9224 (p) REVERT: C 138 GLU cc_start: 0.8990 (tp30) cc_final: 0.8671 (mm-30) REVERT: C 176 GLU cc_start: 0.9413 (tm-30) cc_final: 0.8682 (tm-30) REVERT: C 181 LYS cc_start: 0.8775 (tptp) cc_final: 0.8533 (tptp) REVERT: E 12 GLU cc_start: 0.8900 (mp0) cc_final: 0.8569 (mp0) REVERT: E 46 GLU cc_start: 0.8788 (pp20) cc_final: 0.8369 (pp20) REVERT: E 57 GLU cc_start: 0.3303 (OUTLIER) cc_final: 0.2914 (mt-10) REVERT: E 58 GLU cc_start: 0.6685 (mm-30) cc_final: 0.6419 (mm-30) REVERT: E 61 GLU cc_start: 0.8369 (mt-10) cc_final: 0.8061 (mt-10) REVERT: E 68 GLU cc_start: 0.8780 (pt0) cc_final: 0.8383 (pp20) REVERT: E 87 GLN cc_start: 0.9402 (mt0) cc_final: 0.9048 (mt0) REVERT: E 95 GLU cc_start: 0.8938 (mt-10) cc_final: 0.8518 (mp0) REVERT: E 104 GLU cc_start: 0.9409 (tp30) cc_final: 0.9202 (tp30) REVERT: E 138 GLU cc_start: 0.8792 (OUTLIER) cc_final: 0.8527 (tp30) REVERT: E 176 GLU cc_start: 0.9271 (tm-30) cc_final: 0.8860 (tm-30) REVERT: G 12 GLU cc_start: 0.8951 (mp0) cc_final: 0.8612 (mp0) REVERT: G 57 GLU cc_start: 0.3558 (OUTLIER) cc_final: 0.3179 (mt-10) REVERT: G 68 GLU cc_start: 0.8767 (pt0) cc_final: 0.8398 (pp20) REVERT: G 87 GLN cc_start: 0.9523 (mt0) cc_final: 0.9076 (mt0) REVERT: G 88 ASP cc_start: 0.9147 (m-30) cc_final: 0.8869 (m-30) REVERT: G 92 LYS cc_start: 0.8883 (mmpt) cc_final: 0.8661 (mmmt) REVERT: G 95 GLU cc_start: 0.8963 (mt-10) cc_final: 0.8544 (mp0) REVERT: G 109 GLN cc_start: 0.8842 (tp40) cc_final: 0.8595 (tp40) REVERT: G 176 GLU cc_start: 0.9259 (tm-30) cc_final: 0.8833 (tm-30) REVERT: G 181 LYS cc_start: 0.8710 (tptp) cc_final: 0.8507 (tptp) REVERT: H 12 GLU cc_start: 0.8811 (mp0) cc_final: 0.8339 (mp0) REVERT: H 46 GLU cc_start: 0.8804 (pp20) cc_final: 0.8393 (pp20) REVERT: H 57 GLU cc_start: 0.2685 (OUTLIER) cc_final: 0.2240 (mt-10) REVERT: H 58 GLU cc_start: 0.6350 (mm-30) cc_final: 0.5968 (mm-30) REVERT: H 61 GLU cc_start: 0.8122 (mt-10) cc_final: 0.7802 (mt-10) REVERT: H 80 GLN cc_start: 0.8834 (mm-40) cc_final: 0.8570 (mm-40) REVERT: H 81 ASP cc_start: 0.9150 (m-30) cc_final: 0.8950 (m-30) REVERT: H 87 GLN cc_start: 0.9049 (mt0) cc_final: 0.8790 (mt0) REVERT: H 95 GLU cc_start: 0.8780 (mp0) cc_final: 0.8501 (mp0) REVERT: H 104 GLU cc_start: 0.9475 (tp30) cc_final: 0.9006 (tp30) REVERT: H 121 ARG cc_start: 0.8999 (mmm160) cc_final: 0.8727 (mmm-85) REVERT: H 138 GLU cc_start: 0.8784 (OUTLIER) cc_final: 0.8346 (mm-30) REVERT: H 176 GLU cc_start: 0.9299 (tm-30) cc_final: 0.8842 (tm-30) REVERT: I 12 GLU cc_start: 0.8816 (mp0) cc_final: 0.8311 (mp0) REVERT: I 57 GLU cc_start: 0.2930 (OUTLIER) cc_final: 0.2283 (mt-10) REVERT: I 58 GLU cc_start: 0.6662 (mm-30) cc_final: 0.6296 (mm-30) REVERT: I 61 GLU cc_start: 0.8407 (mt-10) cc_final: 0.8066 (mt-10) REVERT: I 68 GLU cc_start: 0.8665 (pt0) cc_final: 0.8254 (pp20) REVERT: I 80 GLN cc_start: 0.9116 (mm-40) cc_final: 0.8806 (mm-40) REVERT: I 87 GLN cc_start: 0.9300 (mt0) cc_final: 0.8909 (mt0) REVERT: I 88 ASP cc_start: 0.9133 (m-30) cc_final: 0.8848 (m-30) REVERT: I 95 GLU cc_start: 0.8937 (mp0) cc_final: 0.8563 (mp0) REVERT: I 108 ASN cc_start: 0.9085 (t0) cc_final: 0.8825 (t0) REVERT: I 121 ARG cc_start: 0.9011 (mmm160) cc_final: 0.8742 (mmm-85) REVERT: I 123 ASP cc_start: 0.9025 (t0) cc_final: 0.8778 (t70) REVERT: I 176 GLU cc_start: 0.9463 (tm-30) cc_final: 0.8677 (tm-30) REVERT: I 181 LYS cc_start: 0.8698 (tptp) cc_final: 0.8447 (tptp) REVERT: J 12 GLU cc_start: 0.8907 (mp0) cc_final: 0.8569 (mp0) REVERT: J 46 GLU cc_start: 0.8819 (pp20) cc_final: 0.8386 (pp20) REVERT: J 57 GLU cc_start: 0.3233 (OUTLIER) cc_final: 0.2650 (mt-10) REVERT: J 58 GLU cc_start: 0.6844 (mm-30) cc_final: 0.6591 (mm-30) REVERT: J 61 GLU cc_start: 0.8412 (mt-10) cc_final: 0.8114 (mt-10) REVERT: J 68 GLU cc_start: 0.8774 (pt0) cc_final: 0.8345 (pp20) REVERT: J 80 GLN cc_start: 0.9234 (mm-40) cc_final: 0.8916 (mm-40) REVERT: J 87 GLN cc_start: 0.9388 (mt0) cc_final: 0.9030 (mt0) REVERT: J 92 LYS cc_start: 0.8874 (mmpt) cc_final: 0.8663 (mmmt) REVERT: J 95 GLU cc_start: 0.8762 (OUTLIER) cc_final: 0.8187 (pm20) REVERT: J 104 GLU cc_start: 0.9410 (tp30) cc_final: 0.9168 (tp30) REVERT: J 128 ASP cc_start: 0.8973 (t0) cc_final: 0.8739 (t0) REVERT: J 138 GLU cc_start: 0.8803 (OUTLIER) cc_final: 0.8602 (tp30) REVERT: J 176 GLU cc_start: 0.9404 (tm-30) cc_final: 0.8891 (tm-30) REVERT: J 181 LYS cc_start: 0.8682 (tptp) cc_final: 0.8471 (tptp) REVERT: K 8 ASN cc_start: 0.9346 (t0) cc_final: 0.9070 (t0) REVERT: K 12 GLU cc_start: 0.8939 (mp0) cc_final: 0.8584 (mp0) REVERT: K 58 GLU cc_start: 0.6706 (mm-30) cc_final: 0.6451 (mm-30) REVERT: K 61 GLU cc_start: 0.8279 (mt-10) cc_final: 0.8010 (mt-10) REVERT: K 68 GLU cc_start: 0.8849 (pt0) cc_final: 0.8469 (pp20) REVERT: K 80 GLN cc_start: 0.9258 (mm-40) cc_final: 0.8994 (mm-40) REVERT: K 87 GLN cc_start: 0.9427 (mt0) cc_final: 0.9071 (mt0) REVERT: K 88 ASP cc_start: 0.9172 (m-30) cc_final: 0.8847 (m-30) REVERT: K 95 GLU cc_start: 0.8794 (mt-10) cc_final: 0.8410 (mp0) REVERT: K 132 SER cc_start: 0.9496 (t) cc_final: 0.9189 (p) REVERT: K 138 GLU cc_start: 0.8921 (tp30) cc_final: 0.8616 (mm-30) REVERT: K 176 GLU cc_start: 0.9311 (tm-30) cc_final: 0.8660 (tm-30) REVERT: L 8 ASN cc_start: 0.9350 (t0) cc_final: 0.8838 (t0) REVERT: L 12 GLU cc_start: 0.8919 (mp0) cc_final: 0.8618 (mp0) REVERT: L 46 GLU cc_start: 0.8710 (pp20) cc_final: 0.8424 (pp20) REVERT: L 58 GLU cc_start: 0.6788 (mm-30) cc_final: 0.6543 (mm-30) REVERT: L 61 GLU cc_start: 0.8324 (mt-10) cc_final: 0.8044 (mt-10) REVERT: L 80 GLN cc_start: 0.9165 (mm-40) cc_final: 0.8871 (mm-40) REVERT: L 87 GLN cc_start: 0.9391 (mt0) cc_final: 0.9109 (mt0) REVERT: L 95 GLU cc_start: 0.8962 (mp0) cc_final: 0.8443 (pm20) REVERT: L 109 GLN cc_start: 0.8818 (tp40) cc_final: 0.8318 (tp40) REVERT: L 136 ASP cc_start: 0.8674 (t70) cc_final: 0.8470 (t70) REVERT: L 138 GLU cc_start: 0.8994 (tp30) cc_final: 0.8762 (mm-30) REVERT: L 140 LYS cc_start: 0.9196 (mttm) cc_final: 0.8954 (mmtm) REVERT: L 176 GLU cc_start: 0.9425 (tm-30) cc_final: 0.9002 (tm-30) REVERT: L 181 LYS cc_start: 0.8765 (tptp) cc_final: 0.8558 (tptp) REVERT: M 12 GLU cc_start: 0.8980 (mp0) cc_final: 0.8734 (mp0) REVERT: M 57 GLU cc_start: 0.3064 (OUTLIER) cc_final: 0.2458 (mt-10) REVERT: M 58 GLU cc_start: 0.6685 (mm-30) cc_final: 0.6357 (mm-30) REVERT: M 61 GLU cc_start: 0.8351 (mt-10) cc_final: 0.8039 (mt-10) REVERT: M 68 GLU cc_start: 0.8726 (pt0) cc_final: 0.8440 (pp20) REVERT: M 80 GLN cc_start: 0.9070 (mm-40) cc_final: 0.8750 (mm-40) REVERT: M 81 ASP cc_start: 0.9164 (m-30) cc_final: 0.8936 (m-30) REVERT: M 87 GLN cc_start: 0.9108 (mt0) cc_final: 0.8887 (mt0) REVERT: M 95 GLU cc_start: 0.8700 (mp0) cc_final: 0.8423 (pm20) REVERT: M 104 GLU cc_start: 0.9417 (tp30) cc_final: 0.9213 (tp30) REVERT: M 108 ASN cc_start: 0.9127 (t0) cc_final: 0.8768 (t0) REVERT: M 109 GLN cc_start: 0.8690 (mm-40) cc_final: 0.8389 (tp40) REVERT: M 138 GLU cc_start: 0.8927 (tp30) cc_final: 0.8616 (tp30) REVERT: M 140 LYS cc_start: 0.9276 (tppp) cc_final: 0.8894 (mmtm) REVERT: M 176 GLU cc_start: 0.9370 (tm-30) cc_final: 0.8632 (tm-30) REVERT: N 8 ASN cc_start: 0.9225 (t0) cc_final: 0.8255 (t0) REVERT: N 12 GLU cc_start: 0.9030 (mp0) cc_final: 0.8807 (mp0) REVERT: N 57 GLU cc_start: 0.4743 (OUTLIER) cc_final: 0.4459 (mt-10) REVERT: N 68 GLU cc_start: 0.8836 (pt0) cc_final: 0.8407 (pp20) REVERT: N 72 ASP cc_start: 0.9061 (m-30) cc_final: 0.8835 (m-30) REVERT: N 80 GLN cc_start: 0.9176 (mm-40) cc_final: 0.8861 (mm-40) REVERT: N 84 LYS cc_start: 0.9322 (OUTLIER) cc_final: 0.8998 (ptmm) REVERT: N 87 GLN cc_start: 0.9524 (mt0) cc_final: 0.9210 (pt0) REVERT: N 92 LYS cc_start: 0.8710 (mmpt) cc_final: 0.8354 (mmmt) REVERT: N 95 GLU cc_start: 0.9051 (mt-10) cc_final: 0.8613 (mp0) REVERT: N 104 GLU cc_start: 0.9238 (tp30) cc_final: 0.8988 (mm-30) REVERT: N 109 GLN cc_start: 0.8755 (tp40) cc_final: 0.8251 (tp40) REVERT: N 138 GLU cc_start: 0.8759 (mm-30) cc_final: 0.8301 (mm-30) REVERT: O 3 SER cc_start: 0.8958 (t) cc_final: 0.8677 (t) REVERT: O 8 ASN cc_start: 0.9174 (t0) cc_final: 0.8258 (t0) REVERT: O 57 GLU cc_start: 0.4657 (OUTLIER) cc_final: 0.4401 (mt-10) REVERT: O 80 GLN cc_start: 0.9181 (mm-40) cc_final: 0.8954 (mm-40) REVERT: O 84 LYS cc_start: 0.9284 (OUTLIER) cc_final: 0.9061 (ptmm) REVERT: O 87 GLN cc_start: 0.9525 (OUTLIER) cc_final: 0.9201 (pt0) REVERT: O 92 LYS cc_start: 0.8750 (mmpt) cc_final: 0.8377 (mmmt) REVERT: O 95 GLU cc_start: 0.9033 (mt-10) cc_final: 0.8604 (mp0) REVERT: O 109 GLN cc_start: 0.8617 (mm-40) cc_final: 0.8157 (tp40) REVERT: O 181 LYS cc_start: 0.8994 (tptt) cc_final: 0.8751 (tptp) REVERT: P 8 ASN cc_start: 0.9481 (t0) cc_final: 0.9258 (t0) REVERT: P 12 GLU cc_start: 0.8945 (mp0) cc_final: 0.8731 (mp0) REVERT: P 57 GLU cc_start: 0.3066 (OUTLIER) cc_final: 0.2442 (mt-10) REVERT: P 58 GLU cc_start: 0.6598 (mm-30) cc_final: 0.6251 (mm-30) REVERT: P 61 GLU cc_start: 0.8281 (mt-10) cc_final: 0.7954 (mt-10) REVERT: P 68 GLU cc_start: 0.8737 (pt0) cc_final: 0.8267 (pp20) REVERT: P 72 ASP cc_start: 0.8987 (m-30) cc_final: 0.8558 (m-30) REVERT: P 80 GLN cc_start: 0.9003 (mm-40) cc_final: 0.8704 (mm-40) REVERT: P 87 GLN cc_start: 0.9066 (mt0) cc_final: 0.8830 (mt0) REVERT: P 95 GLU cc_start: 0.8687 (mp0) cc_final: 0.8421 (pm20) REVERT: P 104 GLU cc_start: 0.9460 (tp30) cc_final: 0.9201 (tp30) REVERT: P 108 ASN cc_start: 0.9102 (t0) cc_final: 0.8764 (t0) REVERT: P 132 SER cc_start: 0.9433 (t) cc_final: 0.9119 (p) REVERT: P 138 GLU cc_start: 0.8933 (tp30) cc_final: 0.8507 (tp30) REVERT: P 176 GLU cc_start: 0.9196 (tm-30) cc_final: 0.8731 (tm-30) REVERT: Q 12 GLU cc_start: 0.8906 (mp0) cc_final: 0.8537 (mp0) REVERT: Q 46 GLU cc_start: 0.8850 (pp20) cc_final: 0.8439 (pp20) REVERT: Q 57 GLU cc_start: 0.3377 (OUTLIER) cc_final: 0.2960 (mt-10) REVERT: Q 58 GLU cc_start: 0.6271 (mm-30) cc_final: 0.5963 (mm-30) REVERT: Q 61 GLU cc_start: 0.8033 (mt-10) cc_final: 0.7793 (mt-10) REVERT: Q 68 GLU cc_start: 0.8818 (pt0) cc_final: 0.8360 (pp20) REVERT: Q 80 GLN cc_start: 0.9183 (mm-40) cc_final: 0.8877 (mm-40) REVERT: Q 87 GLN cc_start: 0.9244 (mt0) cc_final: 0.8945 (mt0) REVERT: Q 95 GLU cc_start: 0.8797 (mt-10) cc_final: 0.8388 (mp0) REVERT: Q 104 GLU cc_start: 0.9463 (tp30) cc_final: 0.9231 (tp30) REVERT: Q 108 ASN cc_start: 0.9162 (t0) cc_final: 0.8820 (t0) REVERT: Q 138 GLU cc_start: 0.8762 (OUTLIER) cc_final: 0.8466 (tp30) REVERT: Q 176 GLU cc_start: 0.9290 (tm-30) cc_final: 0.8805 (tm-30) REVERT: R 12 GLU cc_start: 0.8811 (mp0) cc_final: 0.8424 (mp0) REVERT: R 31 TYR cc_start: 0.9183 (m-10) cc_final: 0.8980 (m-10) REVERT: R 58 GLU cc_start: 0.6467 (mm-30) cc_final: 0.6226 (mm-30) REVERT: R 61 GLU cc_start: 0.8234 (mt-10) cc_final: 0.7954 (mt-10) REVERT: R 80 GLN cc_start: 0.9243 (mm-40) cc_final: 0.8987 (mm-40) REVERT: R 87 GLN cc_start: 0.9494 (mt0) cc_final: 0.9155 (mt0) REVERT: R 92 LYS cc_start: 0.8831 (mmpt) cc_final: 0.8614 (mmmt) REVERT: R 95 GLU cc_start: 0.9004 (mt-10) cc_final: 0.8620 (mp0) REVERT: R 108 ASN cc_start: 0.9127 (t0) cc_final: 0.8780 (t0) REVERT: R 121 ARG cc_start: 0.9034 (mmm160) cc_final: 0.8834 (mmm-85) REVERT: R 176 GLU cc_start: 0.9418 (tm-30) cc_final: 0.8978 (tm-30) REVERT: S 8 ASN cc_start: 0.9238 (t0) cc_final: 0.8288 (t0) REVERT: S 57 GLU cc_start: 0.4712 (OUTLIER) cc_final: 0.4453 (mt-10) REVERT: S 68 GLU cc_start: 0.8822 (pt0) cc_final: 0.8403 (pp20) REVERT: S 80 GLN cc_start: 0.9179 (mm-40) cc_final: 0.8785 (mm-40) REVERT: S 84 LYS cc_start: 0.9343 (OUTLIER) cc_final: 0.9043 (ptmm) REVERT: S 87 GLN cc_start: 0.9508 (mt0) cc_final: 0.9164 (pt0) REVERT: S 92 LYS cc_start: 0.8726 (mmpt) cc_final: 0.8455 (mmmt) REVERT: S 95 GLU cc_start: 0.9057 (mt-10) cc_final: 0.8608 (mp0) REVERT: S 104 GLU cc_start: 0.9252 (tp30) cc_final: 0.9021 (mm-30) REVERT: S 109 GLN cc_start: 0.8635 (mm-40) cc_final: 0.8154 (tp40) REVERT: S 138 GLU cc_start: 0.8803 (mm-30) cc_final: 0.8370 (mm-30) REVERT: T 8 ASN cc_start: 0.9216 (t0) cc_final: 0.8275 (t0) REVERT: T 12 GLU cc_start: 0.9031 (mp0) cc_final: 0.8811 (mp0) REVERT: T 41 ASP cc_start: 0.8966 (p0) cc_final: 0.8711 (p0) REVERT: T 57 GLU cc_start: 0.4741 (OUTLIER) cc_final: 0.4505 (mt-10) REVERT: T 68 GLU cc_start: 0.8799 (pt0) cc_final: 0.8370 (pp20) REVERT: T 80 GLN cc_start: 0.9219 (mm-40) cc_final: 0.8846 (mm-40) REVERT: T 87 GLN cc_start: 0.9505 (mt0) cc_final: 0.9146 (pt0) REVERT: T 92 LYS cc_start: 0.8747 (mmpt) cc_final: 0.8360 (mmmt) REVERT: T 95 GLU cc_start: 0.9055 (mt-10) cc_final: 0.8616 (mp0) REVERT: T 103 MET cc_start: 0.9196 (OUTLIER) cc_final: 0.8963 (ttm) REVERT: T 109 GLN cc_start: 0.8775 (tp40) cc_final: 0.8303 (tp40) REVERT: U 3 SER cc_start: 0.9142 (m) cc_final: 0.8891 (t) REVERT: U 12 GLU cc_start: 0.8782 (mp0) cc_final: 0.8236 (mp0) REVERT: U 57 GLU cc_start: 0.3060 (OUTLIER) cc_final: 0.2541 (mt-10) REVERT: U 58 GLU cc_start: 0.6658 (mm-30) cc_final: 0.6343 (mm-30) REVERT: U 61 GLU cc_start: 0.8468 (mt-10) cc_final: 0.8165 (mt-10) REVERT: U 68 GLU cc_start: 0.8643 (pt0) cc_final: 0.8213 (pp20) REVERT: U 80 GLN cc_start: 0.9088 (mm-40) cc_final: 0.8833 (mm-40) REVERT: U 95 GLU cc_start: 0.8959 (mp0) cc_final: 0.8593 (mp0) REVERT: U 121 ARG cc_start: 0.8955 (mmm160) cc_final: 0.8727 (mmm-85) REVERT: U 128 ASP cc_start: 0.8948 (t0) cc_final: 0.8715 (t0) REVERT: U 176 GLU cc_start: 0.9467 (tm-30) cc_final: 0.8709 (tm-30) REVERT: U 181 LYS cc_start: 0.8707 (tptp) cc_final: 0.8491 (tptp) REVERT: V 8 ASN cc_start: 0.9380 (t0) cc_final: 0.9146 (t0) REVERT: V 12 GLU cc_start: 0.8965 (mp0) cc_final: 0.8640 (mp0) REVERT: V 46 GLU cc_start: 0.8731 (pp20) cc_final: 0.8421 (pp20) REVERT: V 57 GLU cc_start: 0.3315 (OUTLIER) cc_final: 0.2823 (mt-10) REVERT: V 61 GLU cc_start: 0.8379 (mt-10) cc_final: 0.8143 (mt-10) REVERT: V 68 GLU cc_start: 0.8832 (pt0) cc_final: 0.8495 (pp20) REVERT: V 80 GLN cc_start: 0.9306 (mm-40) cc_final: 0.9089 (mm-40) REVERT: V 87 GLN cc_start: 0.9520 (mt0) cc_final: 0.9109 (mt0) REVERT: V 88 ASP cc_start: 0.9150 (m-30) cc_final: 0.8917 (m-30) REVERT: V 92 LYS cc_start: 0.8827 (mmpt) cc_final: 0.8619 (mmmt) REVERT: V 95 GLU cc_start: 0.8993 (mt-10) cc_final: 0.8562 (mp0) REVERT: V 108 ASN cc_start: 0.9137 (t0) cc_final: 0.8719 (t0) REVERT: V 132 SER cc_start: 0.9528 (t) cc_final: 0.9252 (p) REVERT: V 138 GLU cc_start: 0.8952 (tp30) cc_final: 0.8590 (mm-30) REVERT: V 140 LYS cc_start: 0.9226 (mttm) cc_final: 0.9025 (mmtm) REVERT: V 176 GLU cc_start: 0.9431 (tm-30) cc_final: 0.8981 (tm-30) REVERT: W 8 ASN cc_start: 0.9311 (t0) cc_final: 0.9088 (t0) REVERT: W 12 GLU cc_start: 0.8934 (mp0) cc_final: 0.8666 (mp0) REVERT: W 46 GLU cc_start: 0.8760 (pp20) cc_final: 0.8414 (pp20) REVERT: W 57 GLU cc_start: 0.3154 (OUTLIER) cc_final: 0.2566 (mt-10) REVERT: W 58 GLU cc_start: 0.6850 (mm-30) cc_final: 0.6622 (mm-30) REVERT: W 61 GLU cc_start: 0.8346 (mt-10) cc_final: 0.8123 (mt-10) REVERT: W 68 GLU cc_start: 0.8787 (pt0) cc_final: 0.8414 (pp20) REVERT: W 80 GLN cc_start: 0.9192 (mm-40) cc_final: 0.8879 (mm-40) REVERT: W 87 GLN cc_start: 0.9417 (mt0) cc_final: 0.9083 (mt0) REVERT: W 95 GLU cc_start: 0.8873 (mp0) cc_final: 0.8437 (mp0) REVERT: W 108 ASN cc_start: 0.9140 (t0) cc_final: 0.8752 (t0) REVERT: W 138 GLU cc_start: 0.9020 (tp30) cc_final: 0.8672 (mm-30) REVERT: W 176 GLU cc_start: 0.9458 (tm-30) cc_final: 0.8989 (tm-30) REVERT: W 181 LYS cc_start: 0.8753 (tptp) cc_final: 0.8511 (tptp) REVERT: B 8 ASN cc_start: 0.9154 (t0) cc_final: 0.8825 (t0) REVERT: B 12 GLU cc_start: 0.9208 (mp0) cc_final: 0.8838 (mp0) REVERT: B 26 ARG cc_start: 0.8916 (ttt-90) cc_final: 0.8548 (ttt-90) REVERT: B 46 GLU cc_start: 0.8739 (pp20) cc_final: 0.8407 (pp20) REVERT: B 57 GLU cc_start: 0.3084 (OUTLIER) cc_final: 0.2260 (mt-10) REVERT: B 59 LYS cc_start: 0.8762 (mptt) cc_final: 0.8552 (mmtm) REVERT: B 61 GLU cc_start: 0.8475 (mt-10) cc_final: 0.8217 (mt-10) REVERT: B 68 GLU cc_start: 0.8626 (pt0) cc_final: 0.8242 (pp20) REVERT: B 80 GLN cc_start: 0.9201 (mm-40) cc_final: 0.8909 (mm-40) REVERT: B 92 LYS cc_start: 0.8857 (mmpt) cc_final: 0.8620 (mmmt) REVERT: B 95 GLU cc_start: 0.8786 (OUTLIER) cc_final: 0.8222 (pm20) REVERT: B 108 ASN cc_start: 0.9003 (t0) cc_final: 0.8531 (t0) REVERT: B 109 GLN cc_start: 0.8719 (tp40) cc_final: 0.8455 (tp40) REVERT: B 123 ASP cc_start: 0.9024 (t0) cc_final: 0.8818 (t70) REVERT: B 128 ASP cc_start: 0.8863 (t70) cc_final: 0.8589 (t0) REVERT: B 138 GLU cc_start: 0.8935 (tp30) cc_final: 0.8566 (tp30) REVERT: B 176 GLU cc_start: 0.9460 (tm-30) cc_final: 0.8974 (tm-30) REVERT: B 181 LYS cc_start: 0.8722 (tptp) cc_final: 0.8516 (tptp) REVERT: D 8 ASN cc_start: 0.9444 (t0) cc_final: 0.8957 (t0) REVERT: D 12 GLU cc_start: 0.8948 (mp0) cc_final: 0.8689 (mp0) REVERT: D 57 GLU cc_start: 0.3246 (OUTLIER) cc_final: 0.2870 (mt-10) REVERT: D 58 GLU cc_start: 0.6745 (mm-30) cc_final: 0.6440 (mm-30) REVERT: D 61 GLU cc_start: 0.8310 (mt-10) cc_final: 0.8035 (mt-10) REVERT: D 68 GLU cc_start: 0.8797 (pt0) cc_final: 0.8399 (pp20) REVERT: D 80 GLN cc_start: 0.9156 (mm-40) cc_final: 0.8861 (mm-40) REVERT: D 87 GLN cc_start: 0.9250 (mt0) cc_final: 0.8995 (mt0) REVERT: D 95 GLU cc_start: 0.8900 (mp0) cc_final: 0.8461 (mp0) REVERT: D 108 ASN cc_start: 0.9144 (t0) cc_final: 0.8822 (t0) REVERT: D 109 GLN cc_start: 0.8807 (tp40) cc_final: 0.8170 (tp40) REVERT: D 113 ASP cc_start: 0.8866 (m-30) cc_final: 0.8331 (m-30) REVERT: D 132 SER cc_start: 0.9443 (t) cc_final: 0.9108 (p) REVERT: D 138 GLU cc_start: 0.8950 (tp30) cc_final: 0.8627 (tp30) REVERT: D 176 GLU cc_start: 0.9296 (tm-30) cc_final: 0.8482 (tm-30) REVERT: D 181 LYS cc_start: 0.8692 (tptp) cc_final: 0.8484 (tptp) REVERT: F 12 GLU cc_start: 0.8744 (mp0) cc_final: 0.8153 (mp0) REVERT: F 57 GLU cc_start: 0.3019 (OUTLIER) cc_final: 0.2531 (mt-10) REVERT: F 58 GLU cc_start: 0.6695 (mm-30) cc_final: 0.6353 (mm-30) REVERT: F 61 GLU cc_start: 0.8372 (mt-10) cc_final: 0.8040 (mt-10) REVERT: F 68 GLU cc_start: 0.8732 (pt0) cc_final: 0.8237 (pp20) REVERT: F 80 GLN cc_start: 0.9079 (mm-40) cc_final: 0.8738 (mm-40) REVERT: F 84 LYS cc_start: 0.9143 (OUTLIER) cc_final: 0.8934 (pttp) REVERT: F 87 GLN cc_start: 0.9208 (mt0) cc_final: 0.8895 (mt0) REVERT: F 88 ASP cc_start: 0.9054 (m-30) cc_final: 0.8729 (m-30) REVERT: F 95 GLU cc_start: 0.9002 (mp0) cc_final: 0.8613 (mp0) REVERT: F 104 GLU cc_start: 0.9461 (tp30) cc_final: 0.9187 (tp30) REVERT: F 108 ASN cc_start: 0.9027 (t0) cc_final: 0.8727 (t0) REVERT: F 121 ARG cc_start: 0.9101 (mmm160) cc_final: 0.8798 (mmm-85) REVERT: F 123 ASP cc_start: 0.9031 (t0) cc_final: 0.8785 (t70) REVERT: F 138 GLU cc_start: 0.8907 (tp30) cc_final: 0.8631 (tp30) REVERT: F 176 GLU cc_start: 0.9448 (tm-30) cc_final: 0.8719 (tm-30) outliers start: 127 outliers final: 40 residues processed: 1715 average time/residue: 0.7095 time to fit residues: 1431.3851 Evaluate side-chains 1607 residues out of total 3600 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 74 poor density : 1533 time to evaluate : 1.106 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain Z residue 57 GLU Chi-restraints excluded: chain Z residue 127 CYS Chi-restraints excluded: chain Z residue 138 GLU Chi-restraints excluded: chain A residue 57 GLU Chi-restraints excluded: chain A residue 127 CYS Chi-restraints excluded: chain C residue 57 GLU Chi-restraints excluded: chain C residue 127 CYS Chi-restraints excluded: chain E residue 57 GLU Chi-restraints excluded: chain E residue 127 CYS Chi-restraints excluded: chain E residue 138 GLU Chi-restraints excluded: chain G residue 57 GLU Chi-restraints excluded: chain G residue 127 CYS Chi-restraints excluded: chain H residue 57 GLU Chi-restraints excluded: chain H residue 78 LEU Chi-restraints excluded: chain H residue 127 CYS Chi-restraints excluded: chain H residue 138 GLU Chi-restraints excluded: chain I residue 33 SER Chi-restraints excluded: chain I residue 57 GLU Chi-restraints excluded: chain I residue 78 LEU Chi-restraints excluded: chain I residue 127 CYS Chi-restraints excluded: chain J residue 57 GLU Chi-restraints excluded: chain J residue 78 LEU Chi-restraints excluded: chain J residue 95 GLU Chi-restraints excluded: chain J residue 127 CYS Chi-restraints excluded: chain J residue 138 GLU Chi-restraints excluded: chain K residue 78 LEU Chi-restraints excluded: chain K residue 127 CYS Chi-restraints excluded: chain L residue 127 CYS Chi-restraints excluded: chain M residue 57 GLU Chi-restraints excluded: chain M residue 127 CYS Chi-restraints excluded: chain M residue 128 ASP Chi-restraints excluded: chain N residue 57 GLU Chi-restraints excluded: chain N residue 78 LEU Chi-restraints excluded: chain N residue 84 LYS Chi-restraints excluded: chain N residue 127 CYS Chi-restraints excluded: chain N residue 174 LEU Chi-restraints excluded: chain O residue 57 GLU Chi-restraints excluded: chain O residue 84 LYS Chi-restraints excluded: chain O residue 87 GLN Chi-restraints excluded: chain O residue 127 CYS Chi-restraints excluded: chain P residue 57 GLU Chi-restraints excluded: chain P residue 127 CYS Chi-restraints excluded: chain Q residue 57 GLU Chi-restraints excluded: chain Q residue 78 LEU Chi-restraints excluded: chain Q residue 127 CYS Chi-restraints excluded: chain Q residue 138 GLU Chi-restraints excluded: chain R residue 78 LEU Chi-restraints excluded: chain R residue 127 CYS Chi-restraints excluded: chain S residue 57 GLU Chi-restraints excluded: chain S residue 78 LEU Chi-restraints excluded: chain S residue 84 LYS Chi-restraints excluded: chain S residue 127 CYS Chi-restraints excluded: chain T residue 57 GLU Chi-restraints excluded: chain T residue 78 LEU Chi-restraints excluded: chain T residue 103 MET Chi-restraints excluded: chain T residue 127 CYS Chi-restraints excluded: chain U residue 57 GLU Chi-restraints excluded: chain U residue 88 ASP Chi-restraints excluded: chain U residue 127 CYS Chi-restraints excluded: chain V residue 57 GLU Chi-restraints excluded: chain V residue 78 LEU Chi-restraints excluded: chain V residue 127 CYS Chi-restraints excluded: chain W residue 57 GLU Chi-restraints excluded: chain W residue 78 LEU Chi-restraints excluded: chain W residue 127 CYS Chi-restraints excluded: chain B residue 57 GLU Chi-restraints excluded: chain B residue 95 GLU Chi-restraints excluded: chain B residue 127 CYS Chi-restraints excluded: chain D residue 57 GLU Chi-restraints excluded: chain D residue 127 CYS Chi-restraints excluded: chain D residue 128 ASP Chi-restraints excluded: chain F residue 57 GLU Chi-restraints excluded: chain F residue 84 LYS Chi-restraints excluded: chain F residue 127 CYS Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 408 random chunks: chunk 406 optimal weight: 8.9990 chunk 12 optimal weight: 7.9990 chunk 293 optimal weight: 3.9990 chunk 39 optimal weight: 1.9990 chunk 357 optimal weight: 10.0000 chunk 267 optimal weight: 6.9990 chunk 89 optimal weight: 7.9990 chunk 247 optimal weight: 0.9980 chunk 195 optimal weight: 4.9990 chunk 252 optimal weight: 1.9990 chunk 263 optimal weight: 7.9990 overall best weight: 2.7988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: Z 182 HIS A 4 GLN ** A 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 108 ASN E 182 HIS H 4 GLN H 94 GLN H 108 ASN I 4 GLN ** I 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 4 GLN J 108 ASN K 8 ASN K 182 HIS L 4 GLN M 190 GLN N 147 ASN ** N 190 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 147 ASN ** O 190 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 4 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 4 GLN Q 182 HIS R 4 GLN S 147 ASN ** S 190 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 190 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 4 GLN ** U 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 4 GLN ** V 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 4 GLN D 94 GLN D 182 HIS ** F 4 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 25 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3227 r_free = 0.3227 target = 0.087871 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 30)----------------| | r_work = 0.3007 r_free = 0.3007 target = 0.075746 restraints weight = 68565.963| |-----------------------------------------------------------------------------| r_work (start): 0.3002 rms_B_bonded: 3.16 r_work: 0.2812 rms_B_bonded: 3.85 restraints_weight: 0.5000 r_work (final): 0.2812 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.2815 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.2815 r_free = 0.2815 target_work(ls_wunit_k1) = 0.067 | | occupancies: max = 1.00 min = 0.25 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.2814 r_free = 0.2814 target_work(ls_wunit_k1) = 0.067 | | occupancies: max = 1.00 min = 0.21 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| r_final: 0.2814 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8335 moved from start: 0.3232 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.033 34944 Z= 0.202 Angle : 0.563 6.275 46944 Z= 0.301 Chirality : 0.036 0.132 5040 Planarity : 0.003 0.026 6240 Dihedral : 4.972 46.027 4682 Min Nonbonded Distance : 2.123 Molprobity Statistics. All-atom Clashscore : 5.90 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.32 % Favored : 98.68 % Rotamer: Outliers : 5.31 % Allowed : 29.36 % Favored : 65.33 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: 1.96 (0.13), residues: 4176 helix: 1.90 (0.09), residues: 3432 sheet: None (None), residues: 0 loop : -1.60 (0.21), residues: 744 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.006 0.000 ARG B 121 TYR 0.012 0.001 TYR G 31 PHE 0.014 0.001 PHE D 129 TRP 0.008 0.001 TRP U 90 HIS 0.010 0.001 HIS Z 182 Details of bonding type rmsd covalent geometry : bond 0.00469 (34944) covalent geometry : angle 0.56316 (46944) hydrogen bonds : bond 0.03485 ( 2664) hydrogen bonds : angle 3.42766 ( 7992) *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 8352 Ramachandran restraints generated. 4176 Oldfield, 0 Emsley, 4176 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 8352 Ramachandran restraints generated. 4176 Oldfield, 0 Emsley, 4176 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1741 residues out of total 3600 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 191 poor density : 1550 time to evaluate : 1.357 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: Z 8 ASN cc_start: 0.9130 (t0) cc_final: 0.8615 (t0) REVERT: Z 12 GLU cc_start: 0.9011 (mp0) cc_final: 0.8607 (mp0) REVERT: Z 31 TYR cc_start: 0.9293 (m-10) cc_final: 0.9078 (m-10) REVERT: Z 46 GLU cc_start: 0.8912 (pp20) cc_final: 0.8602 (pp20) REVERT: Z 57 GLU cc_start: 0.3667 (OUTLIER) cc_final: 0.3424 (tt0) REVERT: Z 58 GLU cc_start: 0.6439 (mm-30) cc_final: 0.6193 (mm-30) REVERT: Z 61 GLU cc_start: 0.8402 (mt-10) cc_final: 0.8068 (mt-10) REVERT: Z 80 GLN cc_start: 0.9119 (mm-40) cc_final: 0.8886 (mm-40) REVERT: Z 87 GLN cc_start: 0.9309 (mt0) cc_final: 0.8985 (mt0) REVERT: Z 92 LYS cc_start: 0.8731 (mmmt) cc_final: 0.8512 (mmmt) REVERT: Z 108 ASN cc_start: 0.9177 (t0) cc_final: 0.8761 (t0) REVERT: Z 121 ARG cc_start: 0.9101 (tpp-160) cc_final: 0.8853 (tpp-160) REVERT: Z 176 GLU cc_start: 0.9245 (tm-30) cc_final: 0.8717 (tm-30) REVERT: A 12 GLU cc_start: 0.8950 (mp0) cc_final: 0.8510 (mp0) REVERT: A 31 TYR cc_start: 0.9145 (m-10) cc_final: 0.8917 (m-10) REVERT: A 57 GLU cc_start: 0.3339 (OUTLIER) cc_final: 0.3012 (mt-10) REVERT: A 61 GLU cc_start: 0.8500 (mt-10) cc_final: 0.8168 (mt-10) REVERT: A 80 GLN cc_start: 0.9196 (mm-40) cc_final: 0.8847 (mm-40) REVERT: A 95 GLU cc_start: 0.8875 (mp0) cc_final: 0.8505 (mp0) REVERT: A 109 GLN cc_start: 0.8878 (tp40) cc_final: 0.8202 (tp40) REVERT: A 113 ASP cc_start: 0.8884 (m-30) cc_final: 0.8332 (m-30) REVERT: A 121 ARG cc_start: 0.9077 (mmm160) cc_final: 0.8735 (mmm-85) REVERT: A 123 ASP cc_start: 0.9050 (t0) cc_final: 0.8757 (t70) REVERT: A 132 SER cc_start: 0.9478 (t) cc_final: 0.9266 (p) REVERT: A 140 LYS cc_start: 0.9327 (tppp) cc_final: 0.9001 (mmtp) REVERT: A 176 GLU cc_start: 0.9293 (tm-30) cc_final: 0.8883 (tm-30) REVERT: C 12 GLU cc_start: 0.9043 (mp0) cc_final: 0.8835 (mp0) REVERT: C 31 TYR cc_start: 0.9213 (m-10) cc_final: 0.8996 (m-10) REVERT: C 57 GLU cc_start: 0.3329 (OUTLIER) cc_final: 0.2976 (mt-10) REVERT: C 61 GLU cc_start: 0.8466 (mt-10) cc_final: 0.8121 (mt-10) REVERT: C 80 GLN cc_start: 0.9215 (mm-40) cc_final: 0.8920 (mm-40) REVERT: C 87 GLN cc_start: 0.9293 (mt0) cc_final: 0.8824 (mt0) REVERT: C 88 ASP cc_start: 0.9203 (m-30) cc_final: 0.8778 (m-30) REVERT: C 95 GLU cc_start: 0.8908 (mp0) cc_final: 0.8504 (mp0) REVERT: C 121 ARG cc_start: 0.9071 (mmm-85) cc_final: 0.8533 (mmm-85) REVERT: C 132 SER cc_start: 0.9543 (t) cc_final: 0.9303 (p) REVERT: C 136 ASP cc_start: 0.8768 (p0) cc_final: 0.8220 (t0) REVERT: C 176 GLU cc_start: 0.9297 (tm-30) cc_final: 0.8903 (tm-30) REVERT: E 12 GLU cc_start: 0.8921 (mp0) cc_final: 0.8623 (mp0) REVERT: E 31 TYR cc_start: 0.9231 (m-10) cc_final: 0.9022 (m-10) REVERT: E 46 GLU cc_start: 0.8917 (pp20) cc_final: 0.8543 (pp20) REVERT: E 57 GLU cc_start: 0.3479 (OUTLIER) cc_final: 0.2931 (tt0) REVERT: E 58 GLU cc_start: 0.6522 (mm-30) cc_final: 0.6274 (mm-30) REVERT: E 61 GLU cc_start: 0.8422 (mt-10) cc_final: 0.8120 (mt-10) REVERT: E 68 GLU cc_start: 0.8910 (pt0) cc_final: 0.8479 (pp20) REVERT: E 87 GLN cc_start: 0.9318 (mt0) cc_final: 0.8977 (mt0) REVERT: E 95 GLU cc_start: 0.8939 (mt-10) cc_final: 0.8549 (mp0) REVERT: E 104 GLU cc_start: 0.9465 (tp30) cc_final: 0.9178 (tp30) REVERT: E 121 ARG cc_start: 0.9059 (tpp-160) cc_final: 0.8741 (tpp-160) REVERT: E 176 GLU cc_start: 0.9266 (tm-30) cc_final: 0.8724 (tm-30) REVERT: G 12 GLU cc_start: 0.8955 (mp0) cc_final: 0.8741 (mp0) REVERT: G 31 TYR cc_start: 0.9185 (m-10) cc_final: 0.8933 (m-10) REVERT: G 57 GLU cc_start: 0.3458 (OUTLIER) cc_final: 0.3235 (mt-10) REVERT: G 58 GLU cc_start: 0.6152 (mm-30) cc_final: 0.5947 (mm-30) REVERT: G 87 GLN cc_start: 0.9384 (mt0) cc_final: 0.8965 (mt0) REVERT: G 92 LYS cc_start: 0.8682 (mmpt) cc_final: 0.8463 (mmmt) REVERT: G 95 GLU cc_start: 0.8961 (mt-10) cc_final: 0.8585 (mp0) REVERT: G 109 GLN cc_start: 0.8910 (tp40) cc_final: 0.8654 (tp40) REVERT: G 176 GLU cc_start: 0.9246 (tm-30) cc_final: 0.8962 (tm-30) REVERT: H 12 GLU cc_start: 0.8840 (mp0) cc_final: 0.8480 (mp0) REVERT: H 31 TYR cc_start: 0.9225 (m-10) cc_final: 0.9019 (m-10) REVERT: H 46 GLU cc_start: 0.8917 (pp20) cc_final: 0.8555 (pp20) REVERT: H 57 GLU cc_start: 0.3628 (OUTLIER) cc_final: 0.3248 (mt-10) REVERT: H 58 GLU cc_start: 0.6405 (mm-30) cc_final: 0.6148 (mm-30) REVERT: H 61 GLU cc_start: 0.8476 (mt-10) cc_final: 0.8155 (mt-10) REVERT: H 80 GLN cc_start: 0.9034 (mm-40) cc_final: 0.8737 (mm-40) REVERT: H 87 GLN cc_start: 0.9142 (mt0) cc_final: 0.8861 (mt0) REVERT: H 95 GLU cc_start: 0.8814 (mp0) cc_final: 0.8442 (mp0) REVERT: H 121 ARG cc_start: 0.9038 (mmm160) cc_final: 0.8725 (mmm-85) REVERT: H 176 GLU cc_start: 0.9327 (tm-30) cc_final: 0.8805 (tm-30) REVERT: I 12 GLU cc_start: 0.8780 (mp0) cc_final: 0.8362 (mp0) REVERT: I 57 GLU cc_start: 0.3639 (OUTLIER) cc_final: 0.3270 (mt-10) REVERT: I 61 GLU cc_start: 0.8492 (mt-10) cc_final: 0.8180 (mt-10) REVERT: I 80 GLN cc_start: 0.9170 (mm-40) cc_final: 0.8841 (mm-40) REVERT: I 87 GLN cc_start: 0.9274 (mt0) cc_final: 0.8911 (mt0) REVERT: I 92 LYS cc_start: 0.8824 (mmmt) cc_final: 0.8620 (mmmt) REVERT: I 95 GLU cc_start: 0.8862 (mp0) cc_final: 0.8434 (mp0) REVERT: I 109 GLN cc_start: 0.8890 (tp40) cc_final: 0.8261 (tp40) REVERT: I 113 ASP cc_start: 0.8930 (m-30) cc_final: 0.8385 (m-30) REVERT: I 121 ARG cc_start: 0.9063 (mmm160) cc_final: 0.8733 (mmm-85) REVERT: I 123 ASP cc_start: 0.9096 (t0) cc_final: 0.8804 (t70) REVERT: I 176 GLU cc_start: 0.9329 (tm-30) cc_final: 0.8919 (tm-30) REVERT: J 12 GLU cc_start: 0.8893 (mp0) cc_final: 0.8653 (mp0) REVERT: J 31 TYR cc_start: 0.9202 (m-10) cc_final: 0.8975 (m-10) REVERT: J 46 GLU cc_start: 0.8851 (pp20) cc_final: 0.8417 (pp20) REVERT: J 57 GLU cc_start: 0.3211 (OUTLIER) cc_final: 0.2855 (mt-10) REVERT: J 58 GLU cc_start: 0.6507 (mm-30) cc_final: 0.6207 (mm-30) REVERT: J 61 GLU cc_start: 0.8428 (mt-10) cc_final: 0.8064 (mt-10) REVERT: J 80 GLN cc_start: 0.9192 (mm-40) cc_final: 0.8898 (mm-40) REVERT: J 87 GLN cc_start: 0.9299 (mt0) cc_final: 0.8963 (mt0) REVERT: J 92 LYS cc_start: 0.8781 (mmpt) cc_final: 0.8465 (mmmt) REVERT: J 95 GLU cc_start: 0.8731 (pm20) cc_final: 0.8116 (pm20) REVERT: J 121 ARG cc_start: 0.9111 (tpp-160) cc_final: 0.8821 (tpp-160) REVERT: J 176 GLU cc_start: 0.9344 (tm-30) cc_final: 0.8808 (tm-30) REVERT: J 181 LYS cc_start: 0.8651 (tptp) cc_final: 0.8433 (tptp) REVERT: K 8 ASN cc_start: 0.9237 (t0) cc_final: 0.8628 (t0) REVERT: K 12 GLU cc_start: 0.8945 (mp0) cc_final: 0.8705 (mp0) REVERT: K 31 TYR cc_start: 0.9213 (m-10) cc_final: 0.8947 (m-10) REVERT: K 61 GLU cc_start: 0.8426 (mt-10) cc_final: 0.8120 (mt-10) REVERT: K 80 GLN cc_start: 0.9236 (mm-40) cc_final: 0.8906 (mm-40) REVERT: K 87 GLN cc_start: 0.9277 (mt0) cc_final: 0.8940 (mt0) REVERT: K 88 ASP cc_start: 0.9131 (m-30) cc_final: 0.8781 (m-30) REVERT: K 95 GLU cc_start: 0.8959 (mt-10) cc_final: 0.8577 (mp0) REVERT: K 132 SER cc_start: 0.9519 (t) cc_final: 0.9205 (p) REVERT: K 176 GLU cc_start: 0.9223 (tm-30) cc_final: 0.8808 (tm-30) REVERT: L 8 ASN cc_start: 0.9139 (t0) cc_final: 0.8861 (t0) REVERT: L 12 GLU cc_start: 0.8957 (mp0) cc_final: 0.8736 (mp0) REVERT: L 31 TYR cc_start: 0.9219 (m-10) cc_final: 0.8972 (m-10) REVERT: L 46 GLU cc_start: 0.8859 (pp20) cc_final: 0.8622 (pp20) REVERT: L 61 GLU cc_start: 0.8297 (mt-10) cc_final: 0.7987 (mt-10) REVERT: L 80 GLN cc_start: 0.9194 (mm-40) cc_final: 0.8912 (mm-40) REVERT: L 87 GLN cc_start: 0.9259 (mt0) cc_final: 0.8875 (mt0) REVERT: L 95 GLU cc_start: 0.8853 (mp0) cc_final: 0.8518 (mp0) REVERT: L 176 GLU cc_start: 0.9350 (tm-30) cc_final: 0.8919 (tm-30) REVERT: M 12 GLU cc_start: 0.8954 (mp0) cc_final: 0.8719 (mp0) REVERT: M 31 TYR cc_start: 0.9193 (m-10) cc_final: 0.8931 (m-10) REVERT: M 57 GLU cc_start: 0.3329 (OUTLIER) cc_final: 0.2954 (mt-10) REVERT: M 61 GLU cc_start: 0.8502 (mt-10) cc_final: 0.8221 (mt-10) REVERT: M 80 GLN cc_start: 0.9144 (mm-40) cc_final: 0.8819 (mm-40) REVERT: M 87 GLN cc_start: 0.9156 (mt0) cc_final: 0.8898 (mt0) REVERT: M 95 GLU cc_start: 0.8742 (mp0) cc_final: 0.8469 (mp0) REVERT: M 109 GLN cc_start: 0.8723 (mm-40) cc_final: 0.8383 (tp40) REVERT: M 132 SER cc_start: 0.9554 (t) cc_final: 0.9318 (p) REVERT: M 140 LYS cc_start: 0.9274 (tppp) cc_final: 0.9015 (mmtp) REVERT: M 176 GLU cc_start: 0.9253 (tm-30) cc_final: 0.8859 (tm-30) REVERT: N 8 ASN cc_start: 0.9068 (t0) cc_final: 0.8738 (t0) REVERT: N 46 GLU cc_start: 0.8638 (tm-30) cc_final: 0.8403 (tm-30) REVERT: N 80 GLN cc_start: 0.9229 (mm-40) cc_final: 0.8932 (mm-40) REVERT: N 84 LYS cc_start: 0.9309 (OUTLIER) cc_final: 0.9021 (ptmm) REVERT: N 87 GLN cc_start: 0.9371 (OUTLIER) cc_final: 0.9043 (pt0) REVERT: N 95 GLU cc_start: 0.9074 (mt-10) cc_final: 0.8844 (mp0) REVERT: N 109 GLN cc_start: 0.8827 (tp40) cc_final: 0.8376 (tp40) REVERT: N 121 ARG cc_start: 0.9078 (tpp80) cc_final: 0.8828 (tpp80) REVERT: N 140 LYS cc_start: 0.9249 (OUTLIER) cc_final: 0.8884 (mmtp) REVERT: N 181 LYS cc_start: 0.8895 (tptt) cc_final: 0.8688 (tptp) REVERT: O 3 SER cc_start: 0.9093 (t) cc_final: 0.8822 (t) REVERT: O 10 SER cc_start: 0.8803 (p) cc_final: 0.8151 (p) REVERT: O 57 GLU cc_start: 0.3540 (OUTLIER) cc_final: 0.3077 (mt-10) REVERT: O 68 GLU cc_start: 0.8584 (pp20) cc_final: 0.8351 (pp20) REVERT: O 80 GLN cc_start: 0.9203 (mm-40) cc_final: 0.8891 (mm-40) REVERT: O 92 LYS cc_start: 0.8722 (mmpt) cc_final: 0.8487 (mmmt) REVERT: O 95 GLU cc_start: 0.9028 (mt-10) cc_final: 0.8626 (mp0) REVERT: O 108 ASN cc_start: 0.9189 (t0) cc_final: 0.8764 (t0) REVERT: O 109 GLN cc_start: 0.8622 (mm-40) cc_final: 0.8282 (tp40) REVERT: O 140 LYS cc_start: 0.9287 (OUTLIER) cc_final: 0.8933 (mmtp) REVERT: P 12 GLU cc_start: 0.8949 (mp0) cc_final: 0.8710 (mp0) REVERT: P 31 TYR cc_start: 0.9197 (m-10) cc_final: 0.8945 (m-10) REVERT: P 57 GLU cc_start: 0.3468 (OUTLIER) cc_final: 0.3119 (mt-10) REVERT: P 61 GLU cc_start: 0.8480 (mt-10) cc_final: 0.8187 (mt-10) REVERT: P 80 GLN cc_start: 0.9124 (mm-40) cc_final: 0.8855 (mm-40) REVERT: P 87 GLN cc_start: 0.9154 (mt0) cc_final: 0.8901 (mt0) REVERT: P 95 GLU cc_start: 0.8694 (mp0) cc_final: 0.8402 (mp0) REVERT: P 108 ASN cc_start: 0.9157 (t0) cc_final: 0.8715 (t0) REVERT: P 132 SER cc_start: 0.9537 (t) cc_final: 0.9256 (p) REVERT: P 176 GLU cc_start: 0.9164 (tm-30) cc_final: 0.8826 (tm-30) REVERT: Q 12 GLU cc_start: 0.8912 (mp0) cc_final: 0.8698 (mp0) REVERT: Q 46 GLU cc_start: 0.8939 (pp20) cc_final: 0.8572 (pp20) REVERT: Q 57 GLU cc_start: 0.3652 (OUTLIER) cc_final: 0.3394 (tt0) REVERT: Q 61 GLU cc_start: 0.8442 (mt-10) cc_final: 0.8153 (mt-10) REVERT: Q 80 GLN cc_start: 0.9214 (mm-40) cc_final: 0.8935 (mm-40) REVERT: Q 84 LYS cc_start: 0.9291 (OUTLIER) cc_final: 0.9066 (ptmm) REVERT: Q 87 GLN cc_start: 0.9227 (mt0) cc_final: 0.8942 (mt0) REVERT: Q 95 GLU cc_start: 0.8920 (mt-10) cc_final: 0.8524 (mp0) REVERT: Q 176 GLU cc_start: 0.9321 (tm-30) cc_final: 0.8799 (tm-30) REVERT: R 12 GLU cc_start: 0.8831 (mp0) cc_final: 0.8420 (mp0) REVERT: R 46 GLU cc_start: 0.8821 (pp20) cc_final: 0.8603 (pp20) REVERT: R 61 GLU cc_start: 0.8377 (mt-10) cc_final: 0.8136 (mt-10) REVERT: R 68 GLU cc_start: 0.8871 (pt0) cc_final: 0.8507 (pp20) REVERT: R 80 GLN cc_start: 0.9231 (mm-40) cc_final: 0.8892 (mm-40) REVERT: R 87 GLN cc_start: 0.9369 (mt0) cc_final: 0.8986 (mt0) REVERT: R 88 ASP cc_start: 0.9164 (OUTLIER) cc_final: 0.8943 (m-30) REVERT: R 92 LYS cc_start: 0.8701 (mmpt) cc_final: 0.8500 (mmmt) REVERT: R 95 GLU cc_start: 0.9042 (mt-10) cc_final: 0.8633 (mp0) REVERT: R 104 GLU cc_start: 0.9458 (tp30) cc_final: 0.9190 (tp30) REVERT: R 121 ARG cc_start: 0.9119 (mmm160) cc_final: 0.8779 (mmm-85) REVERT: R 138 GLU cc_start: 0.8943 (tp30) cc_final: 0.8698 (tp30) REVERT: R 176 GLU cc_start: 0.9336 (tm-30) cc_final: 0.8900 (tm-30) REVERT: S 80 GLN cc_start: 0.9207 (mm-40) cc_final: 0.8892 (mm-40) REVERT: S 84 LYS cc_start: 0.9319 (OUTLIER) cc_final: 0.9026 (ptmm) REVERT: S 95 GLU cc_start: 0.9032 (mt-10) cc_final: 0.8831 (mp0) REVERT: S 108 ASN cc_start: 0.9211 (t0) cc_final: 0.8749 (t0) REVERT: S 109 GLN cc_start: 0.8642 (mm-40) cc_final: 0.8175 (tp40) REVERT: S 140 LYS cc_start: 0.9241 (OUTLIER) cc_final: 0.8885 (mmtp) REVERT: T 8 ASN cc_start: 0.9032 (t0) cc_final: 0.8741 (t0) REVERT: T 57 GLU cc_start: 0.3581 (OUTLIER) cc_final: 0.3075 (mt-10) REVERT: T 68 GLU cc_start: 0.8925 (pt0) cc_final: 0.8432 (pp20) REVERT: T 80 GLN cc_start: 0.9205 (mm-40) cc_final: 0.8921 (mm-40) REVERT: T 88 ASP cc_start: 0.9181 (OUTLIER) cc_final: 0.8800 (m-30) REVERT: T 95 GLU cc_start: 0.9028 (mt-10) cc_final: 0.8600 (mp0) REVERT: T 109 GLN cc_start: 0.8834 (tp40) cc_final: 0.8569 (tp40) REVERT: T 121 ARG cc_start: 0.8981 (tpp80) cc_final: 0.8776 (tpp80) REVERT: T 140 LYS cc_start: 0.9262 (OUTLIER) cc_final: 0.8909 (mmtp) REVERT: U 3 SER cc_start: 0.9242 (m) cc_final: 0.9036 (t) REVERT: U 12 GLU cc_start: 0.8788 (mp0) cc_final: 0.8298 (mp0) REVERT: U 57 GLU cc_start: 0.3605 (OUTLIER) cc_final: 0.3212 (mt-10) REVERT: U 61 GLU cc_start: 0.8532 (mt-10) cc_final: 0.8184 (mt-10) REVERT: U 80 GLN cc_start: 0.9203 (mm-40) cc_final: 0.8899 (mm-40) REVERT: U 83 GLN cc_start: 0.9064 (tt0) cc_final: 0.8849 (tt0) REVERT: U 95 GLU cc_start: 0.8881 (mp0) cc_final: 0.8504 (mp0) REVERT: U 121 ARG cc_start: 0.8990 (mmm160) cc_final: 0.8655 (mmm-85) REVERT: U 137 LYS cc_start: 0.9100 (mtpm) cc_final: 0.8868 (mtmm) REVERT: U 176 GLU cc_start: 0.9346 (tm-30) cc_final: 0.8928 (tm-30) REVERT: V 8 ASN cc_start: 0.9261 (t0) cc_final: 0.8643 (t0) REVERT: V 12 GLU cc_start: 0.9082 (mp0) cc_final: 0.8800 (mp0) REVERT: V 46 GLU cc_start: 0.8839 (pp20) cc_final: 0.8568 (pp20) REVERT: V 57 GLU cc_start: 0.3531 (OUTLIER) cc_final: 0.3319 (tt0) REVERT: V 58 GLU cc_start: 0.6481 (mm-30) cc_final: 0.6267 (mm-30) REVERT: V 61 GLU cc_start: 0.8491 (mt-10) cc_final: 0.8219 (mt-10) REVERT: V 80 GLN cc_start: 0.9217 (mm-40) cc_final: 0.8932 (mm-40) REVERT: V 84 LYS cc_start: 0.9276 (ptmm) cc_final: 0.9054 (ptmm) REVERT: V 87 GLN cc_start: 0.9370 (mt0) cc_final: 0.8982 (mt0) REVERT: V 92 LYS cc_start: 0.8703 (mmpt) cc_final: 0.8496 (mmmt) REVERT: V 95 GLU cc_start: 0.9002 (mt-10) cc_final: 0.8624 (mp0) REVERT: V 108 ASN cc_start: 0.9194 (t0) cc_final: 0.8783 (t0) REVERT: V 121 ARG cc_start: 0.9041 (mmm-85) cc_final: 0.8355 (mmm-85) REVERT: V 132 SER cc_start: 0.9558 (t) cc_final: 0.9284 (p) REVERT: V 140 LYS cc_start: 0.9212 (mttm) cc_final: 0.8978 (mmtm) REVERT: V 176 GLU cc_start: 0.9370 (tm-30) cc_final: 0.8842 (tm-30) REVERT: W 12 GLU cc_start: 0.8947 (mp0) cc_final: 0.8704 (mp0) REVERT: W 46 GLU cc_start: 0.8837 (pp20) cc_final: 0.8548 (pp20) REVERT: W 57 GLU cc_start: 0.3514 (OUTLIER) cc_final: 0.3174 (mt-10) REVERT: W 58 GLU cc_start: 0.6537 (mm-30) cc_final: 0.6238 (mm-30) REVERT: W 61 GLU cc_start: 0.8442 (mt-10) cc_final: 0.8074 (mt-10) REVERT: W 80 GLN cc_start: 0.9196 (mm-40) cc_final: 0.8861 (mm-40) REVERT: W 87 GLN cc_start: 0.9314 (mt0) cc_final: 0.8905 (mt0) REVERT: W 95 GLU cc_start: 0.8898 (mp0) cc_final: 0.8497 (mp0) REVERT: W 109 GLN cc_start: 0.8888 (tp40) cc_final: 0.8666 (tp40) REVERT: W 136 ASP cc_start: 0.8777 (p0) cc_final: 0.8321 (t0) REVERT: W 140 LYS cc_start: 0.9262 (mtpp) cc_final: 0.9021 (mmtm) REVERT: W 176 GLU cc_start: 0.9334 (tm-30) cc_final: 0.8909 (tm-30) REVERT: B 12 GLU cc_start: 0.9117 (mp0) cc_final: 0.8691 (mp0) REVERT: B 46 GLU cc_start: 0.8841 (pp20) cc_final: 0.8624 (pm20) REVERT: B 57 GLU cc_start: 0.3339 (OUTLIER) cc_final: 0.2657 (tt0) REVERT: B 58 GLU cc_start: 0.6637 (mm-30) cc_final: 0.6383 (mm-30) REVERT: B 61 GLU cc_start: 0.8577 (mt-10) cc_final: 0.8289 (mt-10) REVERT: B 68 GLU cc_start: 0.8748 (pt0) cc_final: 0.8350 (pp20) REVERT: B 80 GLN cc_start: 0.9198 (mm-40) cc_final: 0.8916 (mm-40) REVERT: B 92 LYS cc_start: 0.8718 (mmtt) cc_final: 0.8355 (mmmt) REVERT: B 95 GLU cc_start: 0.8765 (pm20) cc_final: 0.8111 (pm20) REVERT: B 123 ASP cc_start: 0.9099 (t0) cc_final: 0.8806 (t70) REVERT: B 138 GLU cc_start: 0.8938 (tp30) cc_final: 0.8542 (tp30) REVERT: B 140 LYS cc_start: 0.9253 (mmmm) cc_final: 0.8959 (mmpt) REVERT: B 176 GLU cc_start: 0.9410 (tm-30) cc_final: 0.8660 (tm-30) REVERT: D 8 ASN cc_start: 0.9158 (t0) cc_final: 0.8907 (t0) REVERT: D 12 GLU cc_start: 0.8949 (mp0) cc_final: 0.8678 (mp0) REVERT: D 31 TYR cc_start: 0.9181 (m-10) cc_final: 0.8978 (m-10) REVERT: D 57 GLU cc_start: 0.3586 (OUTLIER) cc_final: 0.3279 (mt-10) REVERT: D 61 GLU cc_start: 0.8470 (mt-10) cc_final: 0.8178 (mt-10) REVERT: D 80 GLN cc_start: 0.9200 (mm-40) cc_final: 0.8921 (mm-40) REVERT: D 87 GLN cc_start: 0.9170 (mt0) cc_final: 0.8914 (mt0) REVERT: D 95 GLU cc_start: 0.8896 (mp0) cc_final: 0.8430 (mp0) REVERT: D 109 GLN cc_start: 0.8810 (tp40) cc_final: 0.8331 (tp40) REVERT: D 132 SER cc_start: 0.9571 (t) cc_final: 0.9358 (p) REVERT: D 176 GLU cc_start: 0.9249 (tm-30) cc_final: 0.8822 (tm-30) REVERT: F 12 GLU cc_start: 0.8847 (mp0) cc_final: 0.8437 (mp0) REVERT: F 31 TYR cc_start: 0.9149 (m-10) cc_final: 0.8856 (m-10) REVERT: F 57 GLU cc_start: 0.3385 (OUTLIER) cc_final: 0.3042 (mt-10) REVERT: F 58 GLU cc_start: 0.6503 (mm-30) cc_final: 0.6237 (mm-30) REVERT: F 61 GLU cc_start: 0.8509 (mt-10) cc_final: 0.8211 (mt-10) REVERT: F 80 GLN cc_start: 0.9182 (mm-40) cc_final: 0.8862 (mm-40) REVERT: F 84 LYS cc_start: 0.9167 (OUTLIER) cc_final: 0.8966 (pttp) REVERT: F 87 GLN cc_start: 0.9173 (mt0) cc_final: 0.8759 (mt0) REVERT: F 88 ASP cc_start: 0.9062 (m-30) cc_final: 0.8820 (m-30) REVERT: F 95 GLU cc_start: 0.8881 (mp0) cc_final: 0.8489 (mp0) REVERT: F 121 ARG cc_start: 0.9128 (mmm160) cc_final: 0.8803 (mmm-85) REVERT: F 137 LYS cc_start: 0.9185 (mtpm) cc_final: 0.8947 (mtmm) REVERT: F 176 GLU cc_start: 0.9292 (tm-30) cc_final: 0.8858 (tm-30) outliers start: 191 outliers final: 96 residues processed: 1619 average time/residue: 0.7190 time to fit residues: 1368.3250 Evaluate side-chains 1621 residues out of total 3600 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 126 poor density : 1495 time to evaluate : 1.296 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain Z residue 57 GLU Chi-restraints excluded: chain Z residue 78 LEU Chi-restraints excluded: chain Z residue 86 SER Chi-restraints excluded: chain Z residue 119 SER Chi-restraints excluded: chain Z residue 127 CYS Chi-restraints excluded: chain A residue 57 GLU Chi-restraints excluded: chain A residue 86 SER Chi-restraints excluded: chain A residue 119 SER Chi-restraints excluded: chain A residue 127 CYS Chi-restraints excluded: chain A residue 190 GLN Chi-restraints excluded: chain C residue 57 GLU Chi-restraints excluded: chain C residue 78 LEU Chi-restraints excluded: chain C residue 119 SER Chi-restraints excluded: chain C residue 127 CYS Chi-restraints excluded: chain E residue 57 GLU Chi-restraints excluded: chain E residue 86 SER Chi-restraints excluded: chain E residue 119 SER Chi-restraints excluded: chain E residue 127 CYS Chi-restraints excluded: chain G residue 57 GLU Chi-restraints excluded: chain G residue 78 LEU Chi-restraints excluded: chain G residue 119 SER Chi-restraints excluded: chain G residue 127 CYS Chi-restraints excluded: chain H residue 57 GLU Chi-restraints excluded: chain H residue 78 LEU Chi-restraints excluded: chain H residue 86 SER Chi-restraints excluded: chain H residue 119 SER Chi-restraints excluded: chain H residue 139 VAL Chi-restraints excluded: chain I residue 2 THR Chi-restraints excluded: chain I residue 33 SER Chi-restraints excluded: chain I residue 57 GLU Chi-restraints excluded: chain I residue 78 LEU Chi-restraints excluded: chain I residue 119 SER Chi-restraints excluded: chain I residue 127 CYS Chi-restraints excluded: chain I residue 190 GLN Chi-restraints excluded: chain J residue 57 GLU Chi-restraints excluded: chain J residue 78 LEU Chi-restraints excluded: chain J residue 86 SER Chi-restraints excluded: chain J residue 119 SER Chi-restraints excluded: chain J residue 127 CYS Chi-restraints excluded: chain J residue 139 VAL Chi-restraints excluded: chain J residue 190 GLN Chi-restraints excluded: chain K residue 78 LEU Chi-restraints excluded: chain K residue 86 SER Chi-restraints excluded: chain K residue 119 SER Chi-restraints excluded: chain K residue 127 CYS Chi-restraints excluded: chain L residue 78 LEU Chi-restraints excluded: chain L residue 119 SER Chi-restraints excluded: chain L residue 127 CYS Chi-restraints excluded: chain L residue 190 GLN Chi-restraints excluded: chain M residue 57 GLU Chi-restraints excluded: chain M residue 78 LEU Chi-restraints excluded: chain M residue 86 SER Chi-restraints excluded: chain M residue 119 SER Chi-restraints excluded: chain M residue 127 CYS Chi-restraints excluded: chain M residue 190 GLN Chi-restraints excluded: chain N residue 78 LEU Chi-restraints excluded: chain N residue 84 LYS Chi-restraints excluded: chain N residue 87 GLN Chi-restraints excluded: chain N residue 88 ASP Chi-restraints excluded: chain N residue 127 CYS Chi-restraints excluded: chain N residue 128 ASP Chi-restraints excluded: chain N residue 140 LYS Chi-restraints excluded: chain N residue 174 LEU Chi-restraints excluded: chain O residue 57 GLU Chi-restraints excluded: chain O residue 78 LEU Chi-restraints excluded: chain O residue 88 ASP Chi-restraints excluded: chain O residue 127 CYS Chi-restraints excluded: chain O residue 128 ASP Chi-restraints excluded: chain O residue 140 LYS Chi-restraints excluded: chain P residue 57 GLU Chi-restraints excluded: chain P residue 78 LEU Chi-restraints excluded: chain P residue 86 SER Chi-restraints excluded: chain P residue 119 SER Chi-restraints excluded: chain P residue 127 CYS Chi-restraints excluded: chain P residue 190 GLN Chi-restraints excluded: chain Q residue 57 GLU Chi-restraints excluded: chain Q residue 78 LEU Chi-restraints excluded: chain Q residue 84 LYS Chi-restraints excluded: chain Q residue 86 SER Chi-restraints excluded: chain Q residue 88 ASP Chi-restraints excluded: chain Q residue 119 SER Chi-restraints excluded: chain Q residue 127 CYS Chi-restraints excluded: chain R residue 78 LEU Chi-restraints excluded: chain R residue 86 SER Chi-restraints excluded: chain R residue 88 ASP Chi-restraints excluded: chain R residue 119 SER Chi-restraints excluded: chain S residue 78 LEU Chi-restraints excluded: chain S residue 84 LYS Chi-restraints excluded: chain S residue 88 ASP Chi-restraints excluded: chain S residue 127 CYS Chi-restraints excluded: chain S residue 128 ASP Chi-restraints excluded: chain S residue 140 LYS Chi-restraints excluded: chain T residue 57 GLU Chi-restraints excluded: chain T residue 78 LEU Chi-restraints excluded: chain T residue 88 ASP Chi-restraints excluded: chain T residue 127 CYS Chi-restraints excluded: chain T residue 128 ASP Chi-restraints excluded: chain T residue 140 LYS Chi-restraints excluded: chain U residue 57 GLU Chi-restraints excluded: chain U residue 86 SER Chi-restraints excluded: chain U residue 119 SER Chi-restraints excluded: chain U residue 127 CYS Chi-restraints excluded: chain U residue 190 GLN Chi-restraints excluded: chain V residue 57 GLU Chi-restraints excluded: chain V residue 78 LEU Chi-restraints excluded: chain V residue 119 SER Chi-restraints excluded: chain V residue 127 CYS Chi-restraints excluded: chain W residue 57 GLU Chi-restraints excluded: chain W residue 78 LEU Chi-restraints excluded: chain W residue 119 SER Chi-restraints excluded: chain W residue 127 CYS Chi-restraints excluded: chain W residue 190 GLN Chi-restraints excluded: chain B residue 57 GLU Chi-restraints excluded: chain B residue 86 SER Chi-restraints excluded: chain B residue 119 SER Chi-restraints excluded: chain B residue 127 CYS Chi-restraints excluded: chain D residue 57 GLU Chi-restraints excluded: chain D residue 78 LEU Chi-restraints excluded: chain D residue 86 SER Chi-restraints excluded: chain D residue 119 SER Chi-restraints excluded: chain D residue 127 CYS Chi-restraints excluded: chain F residue 57 GLU Chi-restraints excluded: chain F residue 78 LEU Chi-restraints excluded: chain F residue 84 LYS Chi-restraints excluded: chain F residue 119 SER Chi-restraints excluded: chain F residue 127 CYS Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 408 random chunks: chunk 359 optimal weight: 1.9990 chunk 146 optimal weight: 1.9990 chunk 107 optimal weight: 1.9990 chunk 338 optimal weight: 8.9990 chunk 363 optimal weight: 0.7980 chunk 82 optimal weight: 3.9990 chunk 322 optimal weight: 4.9990 chunk 231 optimal weight: 0.7980 chunk 28 optimal weight: 8.9990 chunk 101 optimal weight: 2.9990 chunk 301 optimal weight: 6.9990 overall best weight: 1.5186 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 4 GLN A 94 GLN C 4 GLN ** G 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 83 GLN H 94 GLN ** I 4 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 94 GLN ** K 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 94 GLN M 190 GLN ** N 190 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 190 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 4 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 109 GLN Q 83 GLN ** R 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 108 ASN ** S 190 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 190 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 4 GLN U 94 GLN V 94 GLN B 4 GLN B 7 GLN B 83 GLN D 4 GLN D 94 GLN ** F 4 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 94 GLN Total number of N/Q/H flips: 20 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3252 r_free = 0.3252 target = 0.089041 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 30)----------------| | r_work = 0.3040 r_free = 0.3040 target = 0.077107 restraints weight = 68828.422| |-----------------------------------------------------------------------------| r_work (start): 0.3038 rms_B_bonded: 3.14 r_work: 0.2848 rms_B_bonded: 3.85 restraints_weight: 0.5000 r_work (final): 0.2848 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.2865 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.2865 r_free = 0.2865 target_work(ls_wunit_k1) = 0.069 | | occupancies: max = 1.00 min = 0.21 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.2865 r_free = 0.2865 target_work(ls_wunit_k1) = 0.069 | | occupancies: max = 1.00 min = 0.07 number of occupancies < 0.1: 1 | |-----------------------------------------------------------------------------| r_final: 0.2865 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8327 moved from start: 0.3470 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.033 34944 Z= 0.139 Angle : 0.516 6.093 46944 Z= 0.279 Chirality : 0.034 0.121 5040 Planarity : 0.003 0.037 6240 Dihedral : 4.405 35.278 4678 Min Nonbonded Distance : 2.220 Molprobity Statistics. All-atom Clashscore : 5.57 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.22 % Favored : 98.78 % Rotamer: Outliers : 3.94 % Allowed : 30.56 % Favored : 65.50 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: 2.60 (0.13), residues: 4176 helix: 2.28 (0.09), residues: 3456 sheet: None (None), residues: 0 loop : -1.11 (0.22), residues: 720 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.007 0.000 ARG P 19 TYR 0.009 0.001 TYR P 173 PHE 0.006 0.001 PHE F 38 TRP 0.004 0.001 TRP C 90 HIS 0.006 0.001 HIS Z 182 Details of bonding type rmsd covalent geometry : bond 0.00326 (34944) covalent geometry : angle 0.51629 (46944) hydrogen bonds : bond 0.03049 ( 2664) hydrogen bonds : angle 3.13954 ( 7992) *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 8352 Ramachandran restraints generated. 4176 Oldfield, 0 Emsley, 4176 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 8352 Ramachandran restraints generated. 4176 Oldfield, 0 Emsley, 4176 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1727 residues out of total 3600 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 142 poor density : 1585 time to evaluate : 1.297 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: Z 8 ASN cc_start: 0.9065 (t0) cc_final: 0.8753 (t0) REVERT: Z 12 GLU cc_start: 0.9035 (mp0) cc_final: 0.8664 (mp0) REVERT: Z 31 TYR cc_start: 0.9163 (m-10) cc_final: 0.8950 (m-10) REVERT: Z 46 GLU cc_start: 0.8863 (pp20) cc_final: 0.8564 (pp20) REVERT: Z 58 GLU cc_start: 0.6423 (mm-30) cc_final: 0.6189 (mm-30) REVERT: Z 61 GLU cc_start: 0.8350 (mt-10) cc_final: 0.8014 (mt-10) REVERT: Z 80 GLN cc_start: 0.9196 (mm-40) cc_final: 0.8995 (mm-40) REVERT: Z 87 GLN cc_start: 0.9305 (mt0) cc_final: 0.8895 (mt0) REVERT: Z 176 GLU cc_start: 0.9269 (tm-30) cc_final: 0.8790 (tm-30) REVERT: A 12 GLU cc_start: 0.8992 (mp0) cc_final: 0.8613 (mp0) REVERT: A 26 ARG cc_start: 0.8931 (ttt-90) cc_final: 0.8640 (ttt-90) REVERT: A 57 GLU cc_start: 0.3380 (OUTLIER) cc_final: 0.2782 (tt0) REVERT: A 61 GLU cc_start: 0.8550 (mt-10) cc_final: 0.8335 (mt-10) REVERT: A 68 GLU cc_start: 0.8821 (pt0) cc_final: 0.8439 (pp20) REVERT: A 80 GLN cc_start: 0.9238 (mm-40) cc_final: 0.8942 (mm-40) REVERT: A 84 LYS cc_start: 0.9143 (OUTLIER) cc_final: 0.8856 (pttp) REVERT: A 95 GLU cc_start: 0.8901 (mp0) cc_final: 0.8523 (mp0) REVERT: A 109 GLN cc_start: 0.8889 (tp40) cc_final: 0.8310 (tp40) REVERT: A 113 ASP cc_start: 0.8876 (m-30) cc_final: 0.8370 (m-30) REVERT: A 121 ARG cc_start: 0.9053 (mmm160) cc_final: 0.8731 (mmm-85) REVERT: A 140 LYS cc_start: 0.9292 (tppp) cc_final: 0.8933 (mmtm) REVERT: A 176 GLU cc_start: 0.9391 (tm-30) cc_final: 0.8765 (tm-30) REVERT: C 57 GLU cc_start: 0.3250 (OUTLIER) cc_final: 0.2738 (tt0) REVERT: C 61 GLU cc_start: 0.8460 (mt-10) cc_final: 0.8228 (mt-10) REVERT: C 68 GLU cc_start: 0.8985 (pt0) cc_final: 0.8413 (pp20) REVERT: C 80 GLN cc_start: 0.9252 (mm-40) cc_final: 0.8934 (mm-40) REVERT: C 87 GLN cc_start: 0.9231 (mt0) cc_final: 0.8903 (mt0) REVERT: C 95 GLU cc_start: 0.8907 (mp0) cc_final: 0.8525 (mp0) REVERT: C 121 ARG cc_start: 0.9018 (mmm-85) cc_final: 0.8491 (mmm-85) REVERT: C 132 SER cc_start: 0.9604 (t) cc_final: 0.9396 (p) REVERT: C 136 ASP cc_start: 0.8691 (p0) cc_final: 0.8063 (t70) REVERT: C 176 GLU cc_start: 0.9386 (tm-30) cc_final: 0.8712 (tm-30) REVERT: E 12 GLU cc_start: 0.8957 (mp0) cc_final: 0.8589 (mp0) REVERT: E 57 GLU cc_start: 0.3284 (OUTLIER) cc_final: 0.2858 (mt-10) REVERT: E 58 GLU cc_start: 0.6430 (mm-30) cc_final: 0.6223 (mm-30) REVERT: E 61 GLU cc_start: 0.8402 (mt-10) cc_final: 0.8072 (mt-10) REVERT: E 68 GLU cc_start: 0.8913 (pt0) cc_final: 0.8473 (pp20) REVERT: E 87 GLN cc_start: 0.9335 (mt0) cc_final: 0.8890 (mt0) REVERT: E 95 GLU cc_start: 0.9022 (mt-10) cc_final: 0.8644 (mp0) REVERT: E 121 ARG cc_start: 0.9004 (tpp-160) cc_final: 0.8775 (tpp80) REVERT: E 176 GLU cc_start: 0.9280 (tm-30) cc_final: 0.8621 (tm-30) REVERT: G 12 GLU cc_start: 0.8949 (mp0) cc_final: 0.8681 (mp0) REVERT: G 46 GLU cc_start: 0.8743 (pp20) cc_final: 0.8507 (pp20) REVERT: G 87 GLN cc_start: 0.9336 (mt0) cc_final: 0.8930 (mt0) REVERT: G 88 ASP cc_start: 0.9163 (m-30) cc_final: 0.8877 (m-30) REVERT: G 95 GLU cc_start: 0.8991 (mt-10) cc_final: 0.8774 (mt-10) REVERT: G 109 GLN cc_start: 0.8899 (tp40) cc_final: 0.8647 (tp40) REVERT: G 176 GLU cc_start: 0.9266 (tm-30) cc_final: 0.8922 (tm-30) REVERT: H 12 GLU cc_start: 0.8912 (mp0) cc_final: 0.8579 (mp0) REVERT: H 31 TYR cc_start: 0.9152 (m-10) cc_final: 0.8926 (m-10) REVERT: H 57 GLU cc_start: 0.3384 (OUTLIER) cc_final: 0.2978 (mt-10) REVERT: H 58 GLU cc_start: 0.6393 (mm-30) cc_final: 0.6174 (mm-30) REVERT: H 61 GLU cc_start: 0.8379 (mt-10) cc_final: 0.8078 (mt-10) REVERT: H 68 GLU cc_start: 0.8816 (pt0) cc_final: 0.8500 (pp20) REVERT: H 80 GLN cc_start: 0.9114 (mm-40) cc_final: 0.8831 (mm-40) REVERT: H 87 GLN cc_start: 0.9135 (mt0) cc_final: 0.8774 (mt0) REVERT: H 95 GLU cc_start: 0.8846 (mp0) cc_final: 0.8494 (mp0) REVERT: H 104 GLU cc_start: 0.9363 (tp30) cc_final: 0.9091 (tp30) REVERT: H 121 ARG cc_start: 0.9008 (mmm160) cc_final: 0.8715 (mmm-85) REVERT: H 123 ASP cc_start: 0.9064 (OUTLIER) cc_final: 0.8838 (t70) REVERT: H 138 GLU cc_start: 0.8787 (mm-30) cc_final: 0.8256 (tp30) REVERT: H 176 GLU cc_start: 0.9269 (tm-30) cc_final: 0.8569 (tm-30) REVERT: I 12 GLU cc_start: 0.8890 (mp0) cc_final: 0.8475 (mp0) REVERT: I 26 ARG cc_start: 0.8963 (ttt-90) cc_final: 0.8674 (ttt-90) REVERT: I 57 GLU cc_start: 0.3387 (OUTLIER) cc_final: 0.2824 (tt0) REVERT: I 58 GLU cc_start: 0.6349 (mm-30) cc_final: 0.6058 (mm-30) REVERT: I 61 GLU cc_start: 0.8480 (mt-10) cc_final: 0.8225 (mt-10) REVERT: I 68 GLU cc_start: 0.8750 (pt0) cc_final: 0.8372 (pp20) REVERT: I 80 GLN cc_start: 0.9194 (mm-40) cc_final: 0.8897 (mm-40) REVERT: I 87 GLN cc_start: 0.9218 (mt0) cc_final: 0.8852 (mt0) REVERT: I 88 ASP cc_start: 0.9143 (m-30) cc_final: 0.8756 (m-30) REVERT: I 95 GLU cc_start: 0.8936 (mp0) cc_final: 0.8554 (mp0) REVERT: I 121 ARG cc_start: 0.9024 (mmm160) cc_final: 0.8673 (mmm-85) REVERT: I 176 GLU cc_start: 0.9380 (tm-30) cc_final: 0.8735 (tm-30) REVERT: J 46 GLU cc_start: 0.8832 (pp20) cc_final: 0.8631 (pm20) REVERT: J 57 GLU cc_start: 0.3372 (OUTLIER) cc_final: 0.2772 (tt0) REVERT: J 58 GLU cc_start: 0.6714 (mm-30) cc_final: 0.6455 (mm-30) REVERT: J 61 GLU cc_start: 0.8363 (mt-10) cc_final: 0.8088 (mt-10) REVERT: J 68 GLU cc_start: 0.8918 (pt0) cc_final: 0.8410 (pp20) REVERT: J 80 GLN cc_start: 0.9217 (mm-40) cc_final: 0.8929 (mm-40) REVERT: J 87 GLN cc_start: 0.9318 (mt0) cc_final: 0.8887 (mt0) REVERT: J 92 LYS cc_start: 0.8669 (mmtt) cc_final: 0.8348 (mmmt) REVERT: J 95 GLU cc_start: 0.8779 (OUTLIER) cc_final: 0.8138 (pm20) REVERT: J 176 GLU cc_start: 0.9353 (tm-30) cc_final: 0.8536 (tm-30) REVERT: K 8 ASN cc_start: 0.9086 (t0) cc_final: 0.8762 (t0) REVERT: K 10 SER cc_start: 0.8216 (p) cc_final: 0.7868 (p) REVERT: K 46 GLU cc_start: 0.8726 (pp20) cc_final: 0.8525 (pp20) REVERT: K 58 GLU cc_start: 0.6677 (mm-30) cc_final: 0.6404 (mm-30) REVERT: K 61 GLU cc_start: 0.8444 (mt-10) cc_final: 0.8124 (mt-10) REVERT: K 68 GLU cc_start: 0.8978 (pt0) cc_final: 0.8503 (pp20) REVERT: K 80 GLN cc_start: 0.9250 (mm-40) cc_final: 0.8949 (mm-40) REVERT: K 87 GLN cc_start: 0.9256 (mt0) cc_final: 0.8813 (mt0) REVERT: K 88 ASP cc_start: 0.9076 (m-30) cc_final: 0.8699 (m-30) REVERT: K 95 GLU cc_start: 0.9003 (mt-10) cc_final: 0.8661 (mp0) REVERT: K 132 SER cc_start: 0.9564 (t) cc_final: 0.9329 (p) REVERT: K 176 GLU cc_start: 0.9285 (tm-30) cc_final: 0.8794 (tm-30) REVERT: L 8 ASN cc_start: 0.9186 (t0) cc_final: 0.8871 (t0) REVERT: L 26 ARG cc_start: 0.8912 (ttt-90) cc_final: 0.8630 (ttt-90) REVERT: L 46 GLU cc_start: 0.8784 (pp20) cc_final: 0.8537 (pp20) REVERT: L 58 GLU cc_start: 0.6666 (mm-30) cc_final: 0.6447 (mm-30) REVERT: L 61 GLU cc_start: 0.8415 (mt-10) cc_final: 0.8103 (mt-10) REVERT: L 80 GLN cc_start: 0.9203 (mm-40) cc_final: 0.8905 (mm-40) REVERT: L 84 LYS cc_start: 0.9208 (OUTLIER) cc_final: 0.8915 (pttp) REVERT: L 87 GLN cc_start: 0.9156 (mt0) cc_final: 0.8786 (mt0) REVERT: L 88 ASP cc_start: 0.9097 (m-30) cc_final: 0.8738 (m-30) REVERT: L 95 GLU cc_start: 0.8902 (mp0) cc_final: 0.8594 (mp0) REVERT: L 109 GLN cc_start: 0.8868 (tp40) cc_final: 0.8420 (tp40) REVERT: L 113 ASP cc_start: 0.8913 (m-30) cc_final: 0.8681 (m-30) REVERT: L 176 GLU cc_start: 0.9368 (tm-30) cc_final: 0.8907 (tm-30) REVERT: M 26 ARG cc_start: 0.8901 (ttt-90) cc_final: 0.8660 (ttt-90) REVERT: M 57 GLU cc_start: 0.3242 (OUTLIER) cc_final: 0.2933 (mt-10) REVERT: M 58 GLU cc_start: 0.6660 (mm-30) cc_final: 0.6384 (mm-30) REVERT: M 61 GLU cc_start: 0.8532 (mt-10) cc_final: 0.8225 (mt-10) REVERT: M 80 GLN cc_start: 0.9199 (mm-40) cc_final: 0.8859 (mm-40) REVERT: M 81 ASP cc_start: 0.9358 (m-30) cc_final: 0.9100 (m-30) REVERT: M 87 GLN cc_start: 0.9195 (mt0) cc_final: 0.8875 (mt0) REVERT: M 95 GLU cc_start: 0.8783 (mp0) cc_final: 0.8482 (mp0) REVERT: M 109 GLN cc_start: 0.8695 (mm-40) cc_final: 0.8320 (tp40) REVERT: M 136 ASP cc_start: 0.8788 (p0) cc_final: 0.8230 (t0) REVERT: M 140 LYS cc_start: 0.9310 (OUTLIER) cc_final: 0.8938 (mmtm) REVERT: M 176 GLU cc_start: 0.9365 (tm-30) cc_final: 0.8904 (tm-30) REVERT: N 8 ASN cc_start: 0.9061 (t0) cc_final: 0.8767 (t0) REVERT: N 46 GLU cc_start: 0.8500 (tm-30) cc_final: 0.8267 (tm-30) REVERT: N 80 GLN cc_start: 0.9224 (mm-40) cc_final: 0.8924 (mm-40) REVERT: N 84 LYS cc_start: 0.9307 (OUTLIER) cc_final: 0.9106 (ptmm) REVERT: N 95 GLU cc_start: 0.9039 (mt-10) cc_final: 0.8432 (pt0) REVERT: N 138 GLU cc_start: 0.8916 (mm-30) cc_final: 0.8680 (tp30) REVERT: N 140 LYS cc_start: 0.9235 (OUTLIER) cc_final: 0.8880 (mmtm) REVERT: O 3 SER cc_start: 0.9136 (t) cc_final: 0.8851 (t) REVERT: O 10 SER cc_start: 0.8801 (p) cc_final: 0.8203 (p) REVERT: O 80 GLN cc_start: 0.9210 (mm-40) cc_final: 0.8871 (mm-40) REVERT: O 87 GLN cc_start: 0.9367 (OUTLIER) cc_final: 0.9080 (pt0) REVERT: O 88 ASP cc_start: 0.9190 (m-30) cc_final: 0.8833 (m-30) REVERT: O 95 GLU cc_start: 0.9058 (mt-10) cc_final: 0.8668 (mp0) REVERT: O 108 ASN cc_start: 0.9204 (t0) cc_final: 0.8799 (t0) REVERT: O 119 SER cc_start: 0.9032 (m) cc_final: 0.8741 (t) REVERT: O 140 LYS cc_start: 0.9275 (OUTLIER) cc_final: 0.8910 (mmtm) REVERT: P 26 ARG cc_start: 0.8904 (ttt-90) cc_final: 0.8638 (ttt-90) REVERT: P 57 GLU cc_start: 0.3379 (OUTLIER) cc_final: 0.2872 (tt0) REVERT: P 61 GLU cc_start: 0.8452 (mt-10) cc_final: 0.8240 (mt-10) REVERT: P 68 GLU cc_start: 0.8811 (pt0) cc_final: 0.8468 (pp20) REVERT: P 80 GLN cc_start: 0.9209 (mm-40) cc_final: 0.8912 (mm-40) REVERT: P 81 ASP cc_start: 0.9407 (m-30) cc_final: 0.9194 (m-30) REVERT: P 87 GLN cc_start: 0.9178 (mt0) cc_final: 0.8857 (mt0) REVERT: P 95 GLU cc_start: 0.8749 (mp0) cc_final: 0.8400 (mp0) REVERT: P 104 GLU cc_start: 0.9361 (tp30) cc_final: 0.9026 (tp30) REVERT: P 108 ASN cc_start: 0.9114 (t0) cc_final: 0.8755 (t0) REVERT: P 109 GLN cc_start: 0.8671 (tp-100) cc_final: 0.8467 (tp40) REVERT: P 138 GLU cc_start: 0.8785 (mm-30) cc_final: 0.7929 (tp30) REVERT: P 176 GLU cc_start: 0.9167 (tm-30) cc_final: 0.8853 (tm-30) REVERT: Q 57 GLU cc_start: 0.3395 (OUTLIER) cc_final: 0.3009 (mt-10) REVERT: Q 61 GLU cc_start: 0.8413 (mt-10) cc_final: 0.8101 (mt-10) REVERT: Q 68 GLU cc_start: 0.8963 (pt0) cc_final: 0.8564 (pp20) REVERT: Q 80 GLN cc_start: 0.9241 (mm-40) cc_final: 0.8932 (mm-40) REVERT: Q 87 GLN cc_start: 0.9218 (mt0) cc_final: 0.8833 (mt0) REVERT: Q 95 GLU cc_start: 0.9017 (mt-10) cc_final: 0.8666 (mp0) REVERT: Q 123 ASP cc_start: 0.9075 (OUTLIER) cc_final: 0.8867 (t70) REVERT: Q 176 GLU cc_start: 0.9330 (tm-30) cc_final: 0.8690 (tm-30) REVERT: R 12 GLU cc_start: 0.8930 (mp0) cc_final: 0.8494 (mp0) REVERT: R 46 GLU cc_start: 0.8753 (pp20) cc_final: 0.8552 (pp20) REVERT: R 61 GLU cc_start: 0.8431 (mt-10) cc_final: 0.8078 (mt-10) REVERT: R 80 GLN cc_start: 0.9237 (mm-40) cc_final: 0.8906 (mm-40) REVERT: R 87 GLN cc_start: 0.9398 (mt0) cc_final: 0.8898 (mt0) REVERT: R 88 ASP cc_start: 0.9142 (m-30) cc_final: 0.8816 (m-30) REVERT: R 92 LYS cc_start: 0.8687 (mmpt) cc_final: 0.8475 (mmmt) REVERT: R 95 GLU cc_start: 0.9058 (mt-10) cc_final: 0.8726 (mp0) REVERT: R 121 ARG cc_start: 0.9109 (mmm160) cc_final: 0.8755 (mmm-85) REVERT: R 137 LYS cc_start: 0.9092 (mtpm) cc_final: 0.8844 (mtmm) REVERT: R 176 GLU cc_start: 0.9339 (tm-30) cc_final: 0.8872 (tm-30) REVERT: S 80 GLN cc_start: 0.9245 (mm-40) cc_final: 0.8928 (mm-40) REVERT: S 108 ASN cc_start: 0.9168 (t0) cc_final: 0.8770 (t0) REVERT: S 119 SER cc_start: 0.9046 (m) cc_final: 0.8755 (t) REVERT: S 138 GLU cc_start: 0.8930 (mm-30) cc_final: 0.8675 (tp30) REVERT: S 140 LYS cc_start: 0.9238 (OUTLIER) cc_final: 0.8875 (mmtm) REVERT: T 80 GLN cc_start: 0.9235 (mm-40) cc_final: 0.8947 (mm-40) REVERT: T 87 GLN cc_start: 0.9364 (OUTLIER) cc_final: 0.9081 (pt0) REVERT: T 92 LYS cc_start: 0.8643 (mmmt) cc_final: 0.8216 (mmmt) REVERT: T 95 GLU cc_start: 0.9012 (mt-10) cc_final: 0.8393 (pt0) REVERT: T 119 SER cc_start: 0.9043 (m) cc_final: 0.8748 (t) REVERT: T 140 LYS cc_start: 0.9230 (OUTLIER) cc_final: 0.8862 (mmtm) REVERT: U 12 GLU cc_start: 0.8937 (mp0) cc_final: 0.8533 (mp0) REVERT: U 57 GLU cc_start: 0.3374 (OUTLIER) cc_final: 0.2950 (mt-10) REVERT: U 58 GLU cc_start: 0.6317 (mm-30) cc_final: 0.6050 (mm-30) REVERT: U 61 GLU cc_start: 0.8581 (mt-10) cc_final: 0.8294 (mt-10) REVERT: U 68 GLU cc_start: 0.8860 (pt0) cc_final: 0.8347 (pp20) REVERT: U 80 GLN cc_start: 0.9227 (mm-40) cc_final: 0.8896 (mm-40) REVERT: U 84 LYS cc_start: 0.9178 (OUTLIER) cc_final: 0.8976 (pttp) REVERT: U 95 GLU cc_start: 0.8883 (mp0) cc_final: 0.8520 (mp0) REVERT: U 121 ARG cc_start: 0.8978 (mmm160) cc_final: 0.8650 (mmm-85) REVERT: U 123 ASP cc_start: 0.9013 (t0) cc_final: 0.8671 (t70) REVERT: U 176 GLU cc_start: 0.9383 (tm-30) cc_final: 0.8687 (tm-30) REVERT: V 46 GLU cc_start: 0.8797 (pp20) cc_final: 0.8536 (pp20) REVERT: V 57 GLU cc_start: 0.3383 (OUTLIER) cc_final: 0.3145 (mt-10) REVERT: V 58 GLU cc_start: 0.6793 (mm-30) cc_final: 0.6494 (mm-30) REVERT: V 61 GLU cc_start: 0.8464 (mt-10) cc_final: 0.8098 (mt-10) REVERT: V 80 GLN cc_start: 0.9252 (mm-40) cc_final: 0.8928 (mm-40) REVERT: V 87 GLN cc_start: 0.9292 (mt0) cc_final: 0.8903 (mt0) REVERT: V 88 ASP cc_start: 0.9228 (m-30) cc_final: 0.8870 (m-30) REVERT: V 92 LYS cc_start: 0.8670 (mmpt) cc_final: 0.8464 (mmmt) REVERT: V 95 GLU cc_start: 0.9031 (mt-10) cc_final: 0.8638 (mp0) REVERT: V 121 ARG cc_start: 0.8956 (mmm-85) cc_final: 0.8444 (mmm-85) REVERT: V 123 ASP cc_start: 0.9101 (OUTLIER) cc_final: 0.8865 (t70) REVERT: V 132 SER cc_start: 0.9542 (t) cc_final: 0.9338 (p) REVERT: V 176 GLU cc_start: 0.9366 (tm-30) cc_final: 0.8920 (tm-30) REVERT: V 181 LYS cc_start: 0.8751 (tptp) cc_final: 0.8545 (tptp) REVERT: W 46 GLU cc_start: 0.8815 (pp20) cc_final: 0.8563 (pp20) REVERT: W 57 GLU cc_start: 0.3384 (OUTLIER) cc_final: 0.3163 (mt-10) REVERT: W 58 GLU cc_start: 0.6727 (mm-30) cc_final: 0.6459 (mm-30) REVERT: W 61 GLU cc_start: 0.8373 (mt-10) cc_final: 0.8022 (mt-10) REVERT: W 80 GLN cc_start: 0.9218 (mm-40) cc_final: 0.8893 (mm-40) REVERT: W 87 GLN cc_start: 0.9251 (mt0) cc_final: 0.8919 (mt0) REVERT: W 95 GLU cc_start: 0.8855 (mp0) cc_final: 0.8459 (mp0) REVERT: W 176 GLU cc_start: 0.9354 (tm-30) cc_final: 0.8891 (tm-30) REVERT: B 12 GLU cc_start: 0.9132 (mp0) cc_final: 0.8746 (mp0) REVERT: B 46 GLU cc_start: 0.8774 (pp20) cc_final: 0.8488 (pp20) REVERT: B 57 GLU cc_start: 0.3363 (OUTLIER) cc_final: 0.3069 (mt-10) REVERT: B 58 GLU cc_start: 0.6652 (mm-30) cc_final: 0.6415 (mm-30) REVERT: B 61 GLU cc_start: 0.8586 (mt-10) cc_final: 0.8249 (mt-10) REVERT: B 80 GLN cc_start: 0.9234 (mm-40) cc_final: 0.8910 (mm-40) REVERT: B 92 LYS cc_start: 0.8611 (mmtt) cc_final: 0.8233 (mmmt) REVERT: B 95 GLU cc_start: 0.8808 (OUTLIER) cc_final: 0.8141 (pm20) REVERT: B 121 ARG cc_start: 0.8759 (mmm-85) cc_final: 0.8361 (mmm-85) REVERT: B 140 LYS cc_start: 0.9255 (mmmm) cc_final: 0.9028 (mmtm) REVERT: B 176 GLU cc_start: 0.9362 (tm-30) cc_final: 0.8894 (tm-30) REVERT: D 8 ASN cc_start: 0.9203 (t0) cc_final: 0.8893 (t0) REVERT: D 12 GLU cc_start: 0.8977 (mp0) cc_final: 0.8772 (mp0) REVERT: D 26 ARG cc_start: 0.8911 (ttt-90) cc_final: 0.8672 (ttt-90) REVERT: D 57 GLU cc_start: 0.3321 (OUTLIER) cc_final: 0.3048 (tt0) REVERT: D 58 GLU cc_start: 0.6706 (mm-30) cc_final: 0.6469 (mm-30) REVERT: D 61 GLU cc_start: 0.8444 (mt-10) cc_final: 0.8099 (mt-10) REVERT: D 80 GLN cc_start: 0.9228 (mm-40) cc_final: 0.8885 (mm-40) REVERT: D 87 GLN cc_start: 0.9179 (mt0) cc_final: 0.8820 (mt0) REVERT: D 95 GLU cc_start: 0.8906 (mp0) cc_final: 0.8435 (mp0) REVERT: D 109 GLN cc_start: 0.8810 (tp40) cc_final: 0.8338 (tp40) REVERT: D 176 GLU cc_start: 0.9366 (tm-30) cc_final: 0.8894 (tm-30) REVERT: F 12 GLU cc_start: 0.8933 (mp0) cc_final: 0.8527 (mp0) REVERT: F 26 ARG cc_start: 0.8943 (ttt-90) cc_final: 0.8630 (ttt-90) REVERT: F 57 GLU cc_start: 0.3461 (OUTLIER) cc_final: 0.3161 (mt-10) REVERT: F 58 GLU cc_start: 0.6723 (mm-30) cc_final: 0.6422 (mm-30) REVERT: F 61 GLU cc_start: 0.8412 (mt-10) cc_final: 0.8004 (mt-10) REVERT: F 80 GLN cc_start: 0.9216 (mm-40) cc_final: 0.8910 (mm-40) REVERT: F 84 LYS cc_start: 0.9209 (OUTLIER) cc_final: 0.8888 (pttp) REVERT: F 87 GLN cc_start: 0.9146 (mt0) cc_final: 0.8879 (mt0) REVERT: F 95 GLU cc_start: 0.8895 (mp0) cc_final: 0.8532 (mp0) REVERT: F 121 ARG cc_start: 0.9101 (mmm160) cc_final: 0.8763 (mmm-85) REVERT: F 137 LYS cc_start: 0.9145 (mtpm) cc_final: 0.8910 (mtmm) REVERT: F 176 GLU cc_start: 0.9386 (tm-30) cc_final: 0.8906 (tm-30) outliers start: 142 outliers final: 48 residues processed: 1641 average time/residue: 0.7008 time to fit residues: 1351.6748 Evaluate side-chains 1585 residues out of total 3600 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 80 poor density : 1505 time to evaluate : 1.268 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain Z residue 78 LEU Chi-restraints excluded: chain Z residue 127 CYS Chi-restraints excluded: chain A residue 57 GLU Chi-restraints excluded: chain A residue 84 LYS Chi-restraints excluded: chain A residue 86 SER Chi-restraints excluded: chain A residue 127 CYS Chi-restraints excluded: chain C residue 57 GLU Chi-restraints excluded: chain C residue 78 LEU Chi-restraints excluded: chain C residue 127 CYS Chi-restraints excluded: chain E residue 57 GLU Chi-restraints excluded: chain E residue 78 LEU Chi-restraints excluded: chain E residue 127 CYS Chi-restraints excluded: chain G residue 78 LEU Chi-restraints excluded: chain G residue 127 CYS Chi-restraints excluded: chain H residue 57 GLU Chi-restraints excluded: chain H residue 78 LEU Chi-restraints excluded: chain H residue 123 ASP Chi-restraints excluded: chain H residue 127 CYS Chi-restraints excluded: chain I residue 33 SER Chi-restraints excluded: chain I residue 57 GLU Chi-restraints excluded: chain I residue 78 LEU Chi-restraints excluded: chain I residue 127 CYS Chi-restraints excluded: chain J residue 57 GLU Chi-restraints excluded: chain J residue 78 LEU Chi-restraints excluded: chain J residue 95 GLU Chi-restraints excluded: chain J residue 127 CYS Chi-restraints excluded: chain K residue 78 LEU Chi-restraints excluded: chain K residue 127 CYS Chi-restraints excluded: chain K residue 190 GLN Chi-restraints excluded: chain L residue 68 GLU Chi-restraints excluded: chain L residue 78 LEU Chi-restraints excluded: chain L residue 84 LYS Chi-restraints excluded: chain L residue 127 CYS Chi-restraints excluded: chain M residue 57 GLU Chi-restraints excluded: chain M residue 78 LEU Chi-restraints excluded: chain M residue 84 LYS Chi-restraints excluded: chain M residue 127 CYS Chi-restraints excluded: chain M residue 140 LYS Chi-restraints excluded: chain M residue 190 GLN Chi-restraints excluded: chain N residue 84 LYS Chi-restraints excluded: chain N residue 127 CYS Chi-restraints excluded: chain N residue 140 LYS Chi-restraints excluded: chain N residue 174 LEU Chi-restraints excluded: chain O residue 87 GLN Chi-restraints excluded: chain O residue 127 CYS Chi-restraints excluded: chain O residue 140 LYS Chi-restraints excluded: chain P residue 57 GLU Chi-restraints excluded: chain P residue 84 LYS Chi-restraints excluded: chain P residue 119 SER Chi-restraints excluded: chain P residue 127 CYS Chi-restraints excluded: chain Q residue 57 GLU Chi-restraints excluded: chain Q residue 123 ASP Chi-restraints excluded: chain Q residue 127 CYS Chi-restraints excluded: chain R residue 78 LEU Chi-restraints excluded: chain R residue 127 CYS Chi-restraints excluded: chain S residue 68 GLU Chi-restraints excluded: chain S residue 86 SER Chi-restraints excluded: chain S residue 127 CYS Chi-restraints excluded: chain S residue 140 LYS Chi-restraints excluded: chain T residue 87 GLN Chi-restraints excluded: chain T residue 127 CYS Chi-restraints excluded: chain T residue 140 LYS Chi-restraints excluded: chain U residue 57 GLU Chi-restraints excluded: chain U residue 84 LYS Chi-restraints excluded: chain U residue 86 SER Chi-restraints excluded: chain U residue 88 ASP Chi-restraints excluded: chain U residue 190 GLN Chi-restraints excluded: chain V residue 57 GLU Chi-restraints excluded: chain V residue 123 ASP Chi-restraints excluded: chain V residue 127 CYS Chi-restraints excluded: chain W residue 57 GLU Chi-restraints excluded: chain W residue 127 CYS Chi-restraints excluded: chain B residue 57 GLU Chi-restraints excluded: chain B residue 95 GLU Chi-restraints excluded: chain D residue 57 GLU Chi-restraints excluded: chain D residue 78 LEU Chi-restraints excluded: chain D residue 84 LYS Chi-restraints excluded: chain D residue 127 CYS Chi-restraints excluded: chain F residue 57 GLU Chi-restraints excluded: chain F residue 84 LYS Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 408 random chunks: chunk 102 optimal weight: 10.0000 chunk 79 optimal weight: 5.9990 chunk 184 optimal weight: 0.9980 chunk 315 optimal weight: 0.9990 chunk 42 optimal weight: 0.4980 chunk 314 optimal weight: 10.0000 chunk 317 optimal weight: 0.9980 chunk 366 optimal weight: 4.9990 chunk 178 optimal weight: 0.9980 chunk 299 optimal weight: 4.9990 chunk 90 optimal weight: 1.9990 overall best weight: 0.8982 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: Z 108 ASN A 4 GLN G 4 GLN G 94 GLN H 4 GLN H 83 GLN I 4 GLN J 94 GLN K 4 GLN K 94 GLN L 94 GLN M 4 GLN M 190 GLN ** N 190 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 190 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 4 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 83 GLN Q 94 GLN R 4 GLN R 94 GLN ** S 190 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 190 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 4 GLN V 94 GLN V 108 ASN V 148 HIS B 4 GLN B 7 GLN B 94 GLN ** D 4 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 4 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 24 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3274 r_free = 0.3274 target = 0.090119 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 35)----------------| | r_work = 0.3072 r_free = 0.3072 target = 0.078427 restraints weight = 69005.408| |-----------------------------------------------------------------------------| r_work (start): 0.3063 rms_B_bonded: 3.10 r_work: 0.2880 rms_B_bonded: 3.80 restraints_weight: 0.5000 r_work (final): 0.2880 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.2882 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.2882 r_free = 0.2882 target_work(ls_wunit_k1) = 0.070 | | occupancies: max = 1.00 min = 0.07 number of occupancies < 0.1: 1 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.2882 r_free = 0.2882 target_work(ls_wunit_k1) = 0.070 | | occupancies: max = 1.00 min = 0.00 number of occupancies < 0.1: 6 | |-----------------------------------------------------------------------------| r_final: 0.2882 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8322 moved from start: 0.3827 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.034 34944 Z= 0.117 Angle : 0.504 6.240 46944 Z= 0.274 Chirality : 0.034 0.111 5040 Planarity : 0.003 0.035 6240 Dihedral : 4.013 23.457 4675 Min Nonbonded Distance : 2.258 Molprobity Statistics. All-atom Clashscore : 5.46 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.22 % Favored : 98.78 % Rotamer: Outliers : 4.06 % Allowed : 29.97 % Favored : 65.97 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: 3.08 (0.13), residues: 4176 helix: 2.58 (0.09), residues: 3456 sheet: None (None), residues: 0 loop : -0.82 (0.22), residues: 720 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.009 0.000 ARG P 19 TYR 0.010 0.001 TYR G 173 PHE 0.007 0.001 PHE O 36 TRP 0.005 0.001 TRP Q 90 HIS 0.006 0.000 HIS N 182 Details of bonding type rmsd covalent geometry : bond 0.00273 (34944) covalent geometry : angle 0.50374 (46944) hydrogen bonds : bond 0.02836 ( 2664) hydrogen bonds : angle 3.03181 ( 7992) *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 8352 Ramachandran restraints generated. 4176 Oldfield, 0 Emsley, 4176 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 8352 Ramachandran restraints generated. 4176 Oldfield, 0 Emsley, 4176 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1721 residues out of total 3600 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 146 poor density : 1575 time to evaluate : 1.332 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: Z 8 ASN cc_start: 0.9120 (t0) cc_final: 0.8803 (t0) REVERT: Z 12 GLU cc_start: 0.9100 (mp0) cc_final: 0.8792 (mp0) REVERT: Z 61 GLU cc_start: 0.8316 (mt-10) cc_final: 0.8059 (mt-10) REVERT: Z 68 GLU cc_start: 0.8964 (OUTLIER) cc_final: 0.8476 (pp20) REVERT: Z 80 GLN cc_start: 0.9244 (mm-40) cc_final: 0.9025 (mm-40) REVERT: Z 87 GLN cc_start: 0.9259 (mt0) cc_final: 0.8919 (mt0) REVERT: Z 92 LYS cc_start: 0.8608 (mmmt) cc_final: 0.8360 (mmmt) REVERT: Z 95 GLU cc_start: 0.8805 (pt0) cc_final: 0.8377 (pm20) REVERT: Z 104 GLU cc_start: 0.9372 (tp30) cc_final: 0.9124 (tp30) REVERT: Z 138 GLU cc_start: 0.8776 (mm-30) cc_final: 0.8371 (tp30) REVERT: Z 176 GLU cc_start: 0.9301 (tm-30) cc_final: 0.8666 (tm-30) REVERT: A 12 GLU cc_start: 0.9004 (mp0) cc_final: 0.8682 (mp0) REVERT: A 26 ARG cc_start: 0.8929 (ttt-90) cc_final: 0.8595 (ttt-90) REVERT: A 57 GLU cc_start: 0.3341 (OUTLIER) cc_final: 0.3079 (mt-10) REVERT: A 58 GLU cc_start: 0.6780 (mm-30) cc_final: 0.6520 (mm-30) REVERT: A 61 GLU cc_start: 0.8511 (mt-10) cc_final: 0.8178 (mt-10) REVERT: A 80 GLN cc_start: 0.9267 (mm-40) cc_final: 0.8928 (mm-40) REVERT: A 84 LYS cc_start: 0.9228 (OUTLIER) cc_final: 0.8865 (pttp) REVERT: A 95 GLU cc_start: 0.8904 (mp0) cc_final: 0.8518 (mp0) REVERT: A 140 LYS cc_start: 0.9269 (tppp) cc_final: 0.9053 (mmtm) REVERT: A 176 GLU cc_start: 0.9277 (tm-30) cc_final: 0.8945 (tm-30) REVERT: C 58 GLU cc_start: 0.6740 (mm-30) cc_final: 0.6504 (mm-30) REVERT: C 61 GLU cc_start: 0.8489 (mt-10) cc_final: 0.8155 (mt-10) REVERT: C 80 GLN cc_start: 0.9263 (mm-40) cc_final: 0.8934 (mm-40) REVERT: C 87 GLN cc_start: 0.9257 (mt0) cc_final: 0.8952 (mt0) REVERT: C 92 LYS cc_start: 0.8561 (mmmt) cc_final: 0.8356 (mmmt) REVERT: C 95 GLU cc_start: 0.8889 (mp0) cc_final: 0.8437 (mp0) REVERT: C 121 ARG cc_start: 0.9055 (mmm-85) cc_final: 0.8759 (mmm-85) REVERT: C 176 GLU cc_start: 0.9330 (tm-30) cc_final: 0.9011 (tm-30) REVERT: E 12 GLU cc_start: 0.8990 (mp0) cc_final: 0.8640 (mp0) REVERT: E 58 GLU cc_start: 0.6667 (mm-30) cc_final: 0.6394 (mm-30) REVERT: E 61 GLU cc_start: 0.8448 (mt-10) cc_final: 0.8048 (mt-10) REVERT: E 87 GLN cc_start: 0.9310 (mt0) cc_final: 0.8983 (mt0) REVERT: E 95 GLU cc_start: 0.9005 (mt-10) cc_final: 0.8716 (mp0) REVERT: E 121 ARG cc_start: 0.8911 (tpp-160) cc_final: 0.8710 (tpp80) REVERT: E 176 GLU cc_start: 0.9224 (tm-30) cc_final: 0.8874 (tm-30) REVERT: G 87 GLN cc_start: 0.9354 (mt0) cc_final: 0.9036 (mt0) REVERT: G 95 GLU cc_start: 0.9051 (mt-10) cc_final: 0.8408 (pt0) REVERT: G 176 GLU cc_start: 0.9254 (tm-30) cc_final: 0.8963 (tm-30) REVERT: H 12 GLU cc_start: 0.8948 (mp0) cc_final: 0.8662 (mp0) REVERT: H 58 GLU cc_start: 0.6630 (mm-30) cc_final: 0.6351 (mm-30) REVERT: H 61 GLU cc_start: 0.8407 (mt-10) cc_final: 0.7945 (mt-10) REVERT: H 80 GLN cc_start: 0.9178 (mm-40) cc_final: 0.8948 (mm-40) REVERT: H 87 GLN cc_start: 0.9135 (mt0) cc_final: 0.8814 (mt0) REVERT: H 95 GLU cc_start: 0.8851 (mp0) cc_final: 0.8468 (mp0) REVERT: H 176 GLU cc_start: 0.9226 (tm-30) cc_final: 0.8867 (tm-30) REVERT: I 12 GLU cc_start: 0.8943 (mp0) cc_final: 0.8605 (mp0) REVERT: I 26 ARG cc_start: 0.8970 (ttt-90) cc_final: 0.8651 (ttt-90) REVERT: I 58 GLU cc_start: 0.6742 (mm-30) cc_final: 0.6496 (mm-30) REVERT: I 61 GLU cc_start: 0.8474 (mt-10) cc_final: 0.8110 (mt-10) REVERT: I 80 GLN cc_start: 0.9236 (mm-40) cc_final: 0.8896 (mm-40) REVERT: I 87 GLN cc_start: 0.9224 (mt0) cc_final: 0.8848 (mt0) REVERT: I 88 ASP cc_start: 0.9129 (m-30) cc_final: 0.8803 (m-30) REVERT: I 95 GLU cc_start: 0.8923 (mp0) cc_final: 0.8462 (mp0) REVERT: I 109 GLN cc_start: 0.8900 (tp40) cc_final: 0.8503 (tp40) REVERT: I 176 GLU cc_start: 0.9336 (tm-30) cc_final: 0.9014 (tm-30) REVERT: J 46 GLU cc_start: 0.8755 (pp20) cc_final: 0.8484 (pp20) REVERT: J 58 GLU cc_start: 0.6700 (mm-30) cc_final: 0.6415 (mm-30) REVERT: J 61 GLU cc_start: 0.8406 (mt-10) cc_final: 0.7988 (mt-10) REVERT: J 80 GLN cc_start: 0.9256 (mm-40) cc_final: 0.8953 (mm-40) REVERT: J 87 GLN cc_start: 0.9299 (mt0) cc_final: 0.8961 (mt0) REVERT: J 92 LYS cc_start: 0.8637 (mmtt) cc_final: 0.8320 (mmmt) REVERT: J 95 GLU cc_start: 0.8785 (OUTLIER) cc_final: 0.8084 (pm20) REVERT: J 104 GLU cc_start: 0.9453 (tp30) cc_final: 0.9206 (tp30) REVERT: J 176 GLU cc_start: 0.9354 (tm-30) cc_final: 0.8901 (tm-30) REVERT: J 177 ARG cc_start: 0.9175 (OUTLIER) cc_final: 0.8804 (mmm160) REVERT: K 8 ASN cc_start: 0.9110 (t0) cc_final: 0.8794 (t0) REVERT: K 58 GLU cc_start: 0.6740 (mm-30) cc_final: 0.6480 (mm-30) REVERT: K 61 GLU cc_start: 0.8440 (mt-10) cc_final: 0.8107 (mt-10) REVERT: K 68 GLU cc_start: 0.8970 (pt0) cc_final: 0.8504 (pp20) REVERT: K 80 GLN cc_start: 0.9259 (mm-40) cc_final: 0.8953 (mm-40) REVERT: K 87 GLN cc_start: 0.9181 (mt0) cc_final: 0.8798 (mt0) REVERT: K 88 ASP cc_start: 0.9048 (m-30) cc_final: 0.8642 (m-30) REVERT: K 95 GLU cc_start: 0.9043 (mt-10) cc_final: 0.8771 (mp0) REVERT: K 138 GLU cc_start: 0.8866 (mm-30) cc_final: 0.8527 (tp30) REVERT: K 176 GLU cc_start: 0.9299 (tm-30) cc_final: 0.8653 (tm-30) REVERT: L 8 ASN cc_start: 0.9169 (t0) cc_final: 0.8891 (t0) REVERT: L 26 ARG cc_start: 0.8948 (ttt-90) cc_final: 0.8605 (ttt-90) REVERT: L 46 GLU cc_start: 0.8760 (pp20) cc_final: 0.8401 (pp20) REVERT: L 58 GLU cc_start: 0.6684 (mm-30) cc_final: 0.6434 (mm-30) REVERT: L 61 GLU cc_start: 0.8450 (mt-10) cc_final: 0.8115 (mt-10) REVERT: L 80 GLN cc_start: 0.9249 (mm-40) cc_final: 0.8883 (mm-40) REVERT: L 84 LYS cc_start: 0.9234 (OUTLIER) cc_final: 0.8914 (pttp) REVERT: L 87 GLN cc_start: 0.9178 (mt0) cc_final: 0.8807 (mt0) REVERT: L 88 ASP cc_start: 0.9069 (m-30) cc_final: 0.8713 (m-30) REVERT: L 95 GLU cc_start: 0.8920 (mp0) cc_final: 0.8603 (mp0) REVERT: L 145 MET cc_start: 0.8889 (mtp) cc_final: 0.8525 (mtm) REVERT: L 176 GLU cc_start: 0.9361 (tm-30) cc_final: 0.8918 (tm-30) REVERT: L 181 LYS cc_start: 0.8667 (tptp) cc_final: 0.8429 (tptp) REVERT: M 26 ARG cc_start: 0.8957 (ttt-90) cc_final: 0.8633 (ttt-90) REVERT: M 57 GLU cc_start: 0.3358 (OUTLIER) cc_final: 0.3056 (mt-10) REVERT: M 58 GLU cc_start: 0.6870 (mm-30) cc_final: 0.6605 (mm-30) REVERT: M 61 GLU cc_start: 0.8472 (mt-10) cc_final: 0.8158 (mt-10) REVERT: M 68 GLU cc_start: 0.8883 (pt0) cc_final: 0.8488 (pp20) REVERT: M 80 GLN cc_start: 0.9212 (mm-40) cc_final: 0.8872 (mm-40) REVERT: M 87 GLN cc_start: 0.9154 (mt0) cc_final: 0.8870 (mt0) REVERT: M 95 GLU cc_start: 0.8808 (mp0) cc_final: 0.8492 (mp0) REVERT: M 109 GLN cc_start: 0.8672 (mm-40) cc_final: 0.8261 (tp40) REVERT: M 138 GLU cc_start: 0.8853 (mm-30) cc_final: 0.8163 (tp30) REVERT: M 140 LYS cc_start: 0.9274 (OUTLIER) cc_final: 0.9037 (mmtm) REVERT: M 176 GLU cc_start: 0.9316 (tm-30) cc_final: 0.8659 (tm-30) REVERT: N 8 ASN cc_start: 0.9142 (t0) cc_final: 0.8833 (t0) REVERT: N 46 GLU cc_start: 0.8465 (tm-30) cc_final: 0.8226 (tm-30) REVERT: N 80 GLN cc_start: 0.9280 (mm-40) cc_final: 0.8957 (mm-40) REVERT: N 87 GLN cc_start: 0.9354 (OUTLIER) cc_final: 0.9091 (pt0) REVERT: N 88 ASP cc_start: 0.9237 (m-30) cc_final: 0.8818 (m-30) REVERT: N 95 GLU cc_start: 0.9115 (mt-10) cc_final: 0.8507 (pt0) REVERT: N 119 SER cc_start: 0.9043 (m) cc_final: 0.8767 (t) REVERT: N 140 LYS cc_start: 0.9217 (OUTLIER) cc_final: 0.8846 (mmtm) REVERT: O 3 SER cc_start: 0.9088 (t) cc_final: 0.8820 (t) REVERT: O 10 SER cc_start: 0.8778 (p) cc_final: 0.8238 (p) REVERT: O 80 GLN cc_start: 0.9271 (mm-40) cc_final: 0.8939 (mm-40) REVERT: O 95 GLU cc_start: 0.9104 (mt-10) cc_final: 0.8806 (mp0) REVERT: O 119 SER cc_start: 0.9060 (m) cc_final: 0.8774 (t) REVERT: O 121 ARG cc_start: 0.8987 (tpp80) cc_final: 0.8761 (tpp80) REVERT: O 140 LYS cc_start: 0.9271 (OUTLIER) cc_final: 0.8910 (mmtm) REVERT: P 26 ARG cc_start: 0.8944 (ttt-90) cc_final: 0.8585 (ttt-90) REVERT: P 31 TYR cc_start: 0.9068 (m-10) cc_final: 0.8866 (m-10) REVERT: P 58 GLU cc_start: 0.6739 (mm-30) cc_final: 0.6475 (mm-30) REVERT: P 61 GLU cc_start: 0.8392 (mt-10) cc_final: 0.7996 (mt-10) REVERT: P 80 GLN cc_start: 0.9236 (mm-40) cc_final: 0.8939 (mm-40) REVERT: P 87 GLN cc_start: 0.9163 (mt0) cc_final: 0.8871 (mt0) REVERT: P 95 GLU cc_start: 0.8796 (mp0) cc_final: 0.8429 (mp0) REVERT: P 109 GLN cc_start: 0.8579 (tp-100) cc_final: 0.8326 (tp40) REVERT: P 138 GLU cc_start: 0.8855 (mm-30) cc_final: 0.8633 (tp30) REVERT: P 176 GLU cc_start: 0.9193 (tm-30) cc_final: 0.8923 (tm-30) REVERT: Q 58 GLU cc_start: 0.6690 (mm-30) cc_final: 0.6406 (mm-30) REVERT: Q 61 GLU cc_start: 0.8234 (mt-10) cc_final: 0.7976 (mt-10) REVERT: Q 80 GLN cc_start: 0.9265 (mm-40) cc_final: 0.8951 (mm-40) REVERT: Q 87 GLN cc_start: 0.9173 (mt0) cc_final: 0.8867 (mt0) REVERT: Q 95 GLU cc_start: 0.9006 (mt-10) cc_final: 0.8650 (mp0) REVERT: Q 176 GLU cc_start: 0.9255 (tm-30) cc_final: 0.8896 (tm-30) REVERT: R 12 GLU cc_start: 0.8975 (mp0) cc_final: 0.8515 (mp0) REVERT: R 46 GLU cc_start: 0.8684 (pp20) cc_final: 0.8310 (pp20) REVERT: R 58 GLU cc_start: 0.6692 (mm-30) cc_final: 0.6435 (mm-30) REVERT: R 61 GLU cc_start: 0.8299 (mt-10) cc_final: 0.8065 (mt-10) REVERT: R 68 GLU cc_start: 0.8843 (pt0) cc_final: 0.8479 (pp20) REVERT: R 80 GLN cc_start: 0.9241 (mm-40) cc_final: 0.8931 (mm-40) REVERT: R 87 GLN cc_start: 0.9331 (mt0) cc_final: 0.9013 (mt0) REVERT: R 95 GLU cc_start: 0.9074 (mt-10) cc_final: 0.8762 (mp0) REVERT: R 121 ARG cc_start: 0.9133 (mmm160) cc_final: 0.8782 (mmm-85) REVERT: R 137 LYS cc_start: 0.9086 (mtpm) cc_final: 0.8773 (mttt) REVERT: R 138 GLU cc_start: 0.8849 (mm-30) cc_final: 0.8285 (tp30) REVERT: R 176 GLU cc_start: 0.9288 (tm-30) cc_final: 0.8801 (tm-30) REVERT: R 181 LYS cc_start: 0.8588 (tptp) cc_final: 0.8361 (tptp) REVERT: S 8 ASN cc_start: 0.9059 (t0) cc_final: 0.8855 (t0) REVERT: S 80 GLN cc_start: 0.9277 (mm-40) cc_final: 0.8960 (mm-40) REVERT: S 95 GLU cc_start: 0.9098 (OUTLIER) cc_final: 0.8732 (mp0) REVERT: S 109 GLN cc_start: 0.8849 (tp40) cc_final: 0.8362 (tp40) REVERT: S 119 SER cc_start: 0.9045 (m) cc_final: 0.8772 (t) REVERT: S 140 LYS cc_start: 0.9256 (OUTLIER) cc_final: 0.8904 (mmtm) REVERT: T 68 GLU cc_start: 0.8963 (OUTLIER) cc_final: 0.8468 (pp20) REVERT: T 80 GLN cc_start: 0.9308 (mm-40) cc_final: 0.9015 (mm-40) REVERT: T 88 ASP cc_start: 0.9226 (m-30) cc_final: 0.8869 (m-30) REVERT: T 95 GLU cc_start: 0.9061 (mt-10) cc_final: 0.8684 (mp0) REVERT: T 119 SER cc_start: 0.9039 (m) cc_final: 0.8759 (t) REVERT: T 140 LYS cc_start: 0.9251 (OUTLIER) cc_final: 0.8895 (mmtm) REVERT: U 12 GLU cc_start: 0.8979 (mp0) cc_final: 0.8609 (mp0) REVERT: U 26 ARG cc_start: 0.8979 (ttt-90) cc_final: 0.8685 (ttt-90) REVERT: U 58 GLU cc_start: 0.6684 (mm-30) cc_final: 0.6405 (mm-30) REVERT: U 61 GLU cc_start: 0.8268 (mt-10) cc_final: 0.7951 (mt-10) REVERT: U 80 GLN cc_start: 0.9255 (mm-40) cc_final: 0.8946 (mm-40) REVERT: U 84 LYS cc_start: 0.9249 (OUTLIER) cc_final: 0.8896 (pttp) REVERT: U 95 GLU cc_start: 0.8905 (mp0) cc_final: 0.8522 (mp0) REVERT: U 109 GLN cc_start: 0.8886 (tp40) cc_final: 0.8472 (tp40) REVERT: U 113 ASP cc_start: 0.8931 (m-30) cc_final: 0.8695 (m-30) REVERT: U 121 ARG cc_start: 0.9011 (mmm160) cc_final: 0.8692 (mmm-85) REVERT: U 176 GLU cc_start: 0.9321 (tm-30) cc_final: 0.9000 (tm-30) REVERT: V 57 GLU cc_start: 0.3316 (OUTLIER) cc_final: 0.3039 (mt-10) REVERT: V 58 GLU cc_start: 0.6739 (mm-30) cc_final: 0.6493 (mm-30) REVERT: V 61 GLU cc_start: 0.8446 (mt-10) cc_final: 0.8172 (mt-10) REVERT: V 68 GLU cc_start: 0.8993 (OUTLIER) cc_final: 0.8500 (pp20) REVERT: V 80 GLN cc_start: 0.9241 (mm-40) cc_final: 0.8917 (mm-40) REVERT: V 87 GLN cc_start: 0.9344 (mt0) cc_final: 0.8958 (mt0) REVERT: V 88 ASP cc_start: 0.9169 (m-30) cc_final: 0.8862 (m-30) REVERT: V 95 GLU cc_start: 0.9071 (mt-10) cc_final: 0.8760 (mp0) REVERT: V 121 ARG cc_start: 0.8954 (mmm-85) cc_final: 0.8738 (mmm-85) REVERT: V 132 SER cc_start: 0.9581 (t) cc_final: 0.9358 (p) REVERT: V 138 GLU cc_start: 0.8802 (mm-30) cc_final: 0.8542 (tp30) REVERT: V 176 GLU cc_start: 0.9392 (tm-30) cc_final: 0.8784 (tm-30) REVERT: W 46 GLU cc_start: 0.8781 (pp20) cc_final: 0.8428 (pp20) REVERT: W 61 GLU cc_start: 0.8334 (mt-10) cc_final: 0.7974 (mt-10) REVERT: W 80 GLN cc_start: 0.9223 (mm-40) cc_final: 0.8894 (mm-40) REVERT: W 87 GLN cc_start: 0.9279 (mt0) cc_final: 0.8972 (mt0) REVERT: W 95 GLU cc_start: 0.8852 (mp0) cc_final: 0.8446 (mp0) REVERT: W 176 GLU cc_start: 0.9292 (tm-30) cc_final: 0.8836 (tm-30) REVERT: W 181 LYS cc_start: 0.8644 (tptp) cc_final: 0.8422 (tptp) REVERT: B 12 GLU cc_start: 0.9133 (mp0) cc_final: 0.8796 (mp0) REVERT: B 46 GLU cc_start: 0.8725 (pp20) cc_final: 0.8453 (pp20) REVERT: B 58 GLU cc_start: 0.6624 (mm-30) cc_final: 0.6360 (mm-30) REVERT: B 61 GLU cc_start: 0.8546 (mt-10) cc_final: 0.8199 (mt-10) REVERT: B 80 GLN cc_start: 0.9251 (mm-40) cc_final: 0.8915 (mm-40) REVERT: B 83 GLN cc_start: 0.9084 (tt0) cc_final: 0.8778 (tt0) REVERT: B 92 LYS cc_start: 0.8539 (mmtt) cc_final: 0.8190 (mmmt) REVERT: B 95 GLU cc_start: 0.8803 (OUTLIER) cc_final: 0.8088 (pm20) REVERT: B 105 LYS cc_start: 0.8812 (mtpm) cc_final: 0.8594 (mttm) REVERT: B 140 LYS cc_start: 0.9250 (mmmm) cc_final: 0.9020 (mmtm) REVERT: B 176 GLU cc_start: 0.9399 (tm-30) cc_final: 0.8984 (tm-30) REVERT: D 8 ASN cc_start: 0.9222 (t0) cc_final: 0.8923 (t0) REVERT: D 10 SER cc_start: 0.8259 (p) cc_final: 0.7695 (p) REVERT: D 12 GLU cc_start: 0.8891 (mp0) cc_final: 0.8673 (mp0) REVERT: D 26 ARG cc_start: 0.8959 (ttt-90) cc_final: 0.8608 (ttt-90) REVERT: D 58 GLU cc_start: 0.6765 (mm-30) cc_final: 0.6502 (mm-30) REVERT: D 61 GLU cc_start: 0.8402 (mt-10) cc_final: 0.8052 (mt-10) REVERT: D 80 GLN cc_start: 0.9244 (mm-40) cc_final: 0.8928 (mm-40) REVERT: D 87 GLN cc_start: 0.9130 (mt0) cc_final: 0.8816 (mt0) REVERT: D 95 GLU cc_start: 0.8878 (mp0) cc_final: 0.8434 (mp0) REVERT: D 109 GLN cc_start: 0.8858 (tp40) cc_final: 0.8412 (tp40) REVERT: D 121 ARG cc_start: 0.9072 (tpp-160) cc_final: 0.8793 (tpp80) REVERT: D 176 GLU cc_start: 0.9306 (tm-30) cc_final: 0.8867 (tm-30) REVERT: F 12 GLU cc_start: 0.8961 (mp0) cc_final: 0.8477 (mp0) REVERT: F 26 ARG cc_start: 0.8984 (ttt-90) cc_final: 0.8655 (ttt-90) REVERT: F 58 GLU cc_start: 0.6669 (mm-30) cc_final: 0.6348 (mm-30) REVERT: F 61 GLU cc_start: 0.8420 (mt-10) cc_final: 0.8007 (mt-10) REVERT: F 80 GLN cc_start: 0.9236 (mm-40) cc_final: 0.8929 (mm-40) REVERT: F 84 LYS cc_start: 0.9236 (OUTLIER) cc_final: 0.8918 (pttp) REVERT: F 87 GLN cc_start: 0.9108 (mt0) cc_final: 0.8788 (mt0) REVERT: F 95 GLU cc_start: 0.8910 (mp0) cc_final: 0.8542 (mp0) REVERT: F 121 ARG cc_start: 0.9035 (mmm160) cc_final: 0.8693 (mmm-85) REVERT: F 137 LYS cc_start: 0.9132 (mtpm) cc_final: 0.8839 (mttt) REVERT: F 176 GLU cc_start: 0.9384 (tm-30) cc_final: 0.8977 (tm-30) outliers start: 146 outliers final: 46 residues processed: 1635 average time/residue: 0.7514 time to fit residues: 1438.6658 Evaluate side-chains 1564 residues out of total 3600 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 66 poor density : 1498 time to evaluate : 1.291 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain Z residue 68 GLU Chi-restraints excluded: chain Z residue 119 SER Chi-restraints excluded: chain A residue 57 GLU Chi-restraints excluded: chain A residue 78 LEU Chi-restraints excluded: chain A residue 84 LYS Chi-restraints excluded: chain A residue 119 SER Chi-restraints excluded: chain C residue 78 LEU Chi-restraints excluded: chain C residue 119 SER Chi-restraints excluded: chain E residue 78 LEU Chi-restraints excluded: chain E residue 119 SER Chi-restraints excluded: chain G residue 68 GLU Chi-restraints excluded: chain G residue 119 SER Chi-restraints excluded: chain H residue 119 SER Chi-restraints excluded: chain H residue 127 CYS Chi-restraints excluded: chain I residue 33 SER Chi-restraints excluded: chain I residue 78 LEU Chi-restraints excluded: chain I residue 119 SER Chi-restraints excluded: chain J residue 95 GLU Chi-restraints excluded: chain J residue 119 SER Chi-restraints excluded: chain J residue 177 ARG Chi-restraints excluded: chain K residue 119 SER Chi-restraints excluded: chain L residue 68 GLU Chi-restraints excluded: chain L residue 84 LYS Chi-restraints excluded: chain L residue 86 SER Chi-restraints excluded: chain L residue 119 SER Chi-restraints excluded: chain M residue 57 GLU Chi-restraints excluded: chain M residue 119 SER Chi-restraints excluded: chain M residue 140 LYS Chi-restraints excluded: chain M residue 190 GLN Chi-restraints excluded: chain N residue 78 LEU Chi-restraints excluded: chain N residue 87 GLN Chi-restraints excluded: chain N residue 140 LYS Chi-restraints excluded: chain N residue 174 LEU Chi-restraints excluded: chain O residue 78 LEU Chi-restraints excluded: chain O residue 88 ASP Chi-restraints excluded: chain O residue 140 LYS Chi-restraints excluded: chain Q residue 78 LEU Chi-restraints excluded: chain Q residue 119 SER Chi-restraints excluded: chain R residue 119 SER Chi-restraints excluded: chain R residue 127 CYS Chi-restraints excluded: chain S residue 68 GLU Chi-restraints excluded: chain S residue 95 GLU Chi-restraints excluded: chain S residue 140 LYS Chi-restraints excluded: chain T residue 68 GLU Chi-restraints excluded: chain T residue 78 LEU Chi-restraints excluded: chain T residue 140 LYS Chi-restraints excluded: chain U residue 2 THR Chi-restraints excluded: chain U residue 78 LEU Chi-restraints excluded: chain U residue 84 LYS Chi-restraints excluded: chain U residue 119 SER Chi-restraints excluded: chain U residue 190 GLN Chi-restraints excluded: chain V residue 57 GLU Chi-restraints excluded: chain V residue 68 GLU Chi-restraints excluded: chain W residue 68 GLU Chi-restraints excluded: chain W residue 78 LEU Chi-restraints excluded: chain W residue 119 SER Chi-restraints excluded: chain B residue 78 LEU Chi-restraints excluded: chain B residue 95 GLU Chi-restraints excluded: chain B residue 127 CYS Chi-restraints excluded: chain D residue 68 GLU Chi-restraints excluded: chain D residue 84 LYS Chi-restraints excluded: chain D residue 119 SER Chi-restraints excluded: chain F residue 78 LEU Chi-restraints excluded: chain F residue 84 LYS Chi-restraints excluded: chain F residue 119 SER Chi-restraints excluded: chain F residue 127 CYS Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 408 random chunks: chunk 309 optimal weight: 4.9990 chunk 142 optimal weight: 2.9990 chunk 224 optimal weight: 5.9990 chunk 23 optimal weight: 2.9990 chunk 283 optimal weight: 0.9990 chunk 164 optimal weight: 9.9990 chunk 145 optimal weight: 7.9990 chunk 138 optimal weight: 0.8980 chunk 17 optimal weight: 6.9990 chunk 250 optimal weight: 0.9990 chunk 275 optimal weight: 0.9980 overall best weight: 1.3786 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 94 GLN A 147 ASN ** C 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 147 ASN C 148 HIS ** E 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 148 HIS ** G 4 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 80 GLN H 83 GLN H 108 ASN I 4 GLN ** I 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 148 HIS J 94 GLN K 4 GLN ** K 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 94 GLN L 147 ASN M 147 ASN M 190 GLN ** N 190 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 108 ASN ** O 190 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 4 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 4 GLN Q 83 GLN Q 94 GLN Q 148 HIS ** R 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 148 HIS S 4 GLN ** S 190 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 190 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 4 GLN ** U 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 147 ASN V 4 GLN ** V 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 147 ASN W 4 GLN W 94 GLN B 94 GLN B 147 ASN ** D 4 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 147 ASN D 148 HIS ** F 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 33 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3261 r_free = 0.3261 target = 0.089190 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 33)----------------| | r_work = 0.3058 r_free = 0.3058 target = 0.077494 restraints weight = 69387.875| |-----------------------------------------------------------------------------| r_work (start): 0.3052 rms_B_bonded: 3.10 r_work: 0.2867 rms_B_bonded: 3.80 restraints_weight: 0.5000 r_work (final): 0.2867 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.2874 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.2874 r_free = 0.2874 target_work(ls_wunit_k1) = 0.069 | | occupancies: max = 1.00 min = 0.00 number of occupancies < 0.1: 6 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.2873 r_free = 0.2873 target_work(ls_wunit_k1) = 0.069 | | occupancies: max = 1.00 min = 0.00 number of occupancies < 0.1: 8 | |-----------------------------------------------------------------------------| r_final: 0.2873 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8337 moved from start: 0.3878 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.033 34944 Z= 0.136 Angle : 0.530 6.239 46944 Z= 0.287 Chirality : 0.035 0.125 5040 Planarity : 0.003 0.039 6240 Dihedral : 3.777 12.604 4656 Min Nonbonded Distance : 2.266 Molprobity Statistics. All-atom Clashscore : 5.71 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.20 % Favored : 98.80 % Rotamer: Outliers : 3.31 % Allowed : 30.31 % Favored : 66.39 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: 3.49 (0.13), residues: 4176 helix: 2.84 (0.09), residues: 3456 sheet: None (None), residues: 0 loop : -0.53 (0.23), residues: 720 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.009 0.000 ARG S 19 TYR 0.011 0.001 TYR V 173 PHE 0.006 0.001 PHE C 36 TRP 0.003 0.001 TRP Q 90 HIS 0.006 0.000 HIS N 182 Details of bonding type rmsd covalent geometry : bond 0.00320 (34944) covalent geometry : angle 0.53000 (46944) hydrogen bonds : bond 0.02888 ( 2664) hydrogen bonds : angle 3.07991 ( 7992) *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 8352 Ramachandran restraints generated. 4176 Oldfield, 0 Emsley, 4176 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 8352 Ramachandran restraints generated. 4176 Oldfield, 0 Emsley, 4176 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1617 residues out of total 3600 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 119 poor density : 1498 time to evaluate : 1.508 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: Z 8 ASN cc_start: 0.9121 (t0) cc_final: 0.8810 (t0) REVERT: Z 12 GLU cc_start: 0.9112 (mp0) cc_final: 0.8662 (mp0) REVERT: Z 31 TYR cc_start: 0.9107 (m-10) cc_final: 0.8872 (m-10) REVERT: Z 61 GLU cc_start: 0.8456 (mt-10) cc_final: 0.8114 (mt-10) REVERT: Z 80 GLN cc_start: 0.9263 (mm-40) cc_final: 0.9008 (mm-40) REVERT: Z 87 GLN cc_start: 0.9266 (mt0) cc_final: 0.8944 (mt0) REVERT: Z 121 ARG cc_start: 0.8932 (tpp-160) cc_final: 0.8492 (tpp80) REVERT: Z 176 GLU cc_start: 0.9230 (tm-30) cc_final: 0.8859 (tm-30) REVERT: A 12 GLU cc_start: 0.8978 (mp0) cc_final: 0.8744 (mp0) REVERT: A 26 ARG cc_start: 0.8934 (ttt-90) cc_final: 0.8594 (ttt-90) REVERT: A 57 GLU cc_start: 0.3450 (OUTLIER) cc_final: 0.3182 (mt-10) REVERT: A 58 GLU cc_start: 0.6765 (mm-30) cc_final: 0.6484 (mm-30) REVERT: A 61 GLU cc_start: 0.8573 (mt-10) cc_final: 0.8210 (mt-10) REVERT: A 80 GLN cc_start: 0.9281 (mm-40) cc_final: 0.8958 (mm-40) REVERT: A 95 GLU cc_start: 0.8874 (mp0) cc_final: 0.8439 (mp0) REVERT: A 123 ASP cc_start: 0.9106 (OUTLIER) cc_final: 0.8869 (t70) REVERT: A 140 LYS cc_start: 0.9324 (tppp) cc_final: 0.9060 (mmtm) REVERT: A 176 GLU cc_start: 0.9374 (tm-30) cc_final: 0.8913 (tm-30) REVERT: C 12 GLU cc_start: 0.8986 (mp0) cc_final: 0.8759 (pm20) REVERT: C 61 GLU cc_start: 0.8515 (mt-10) cc_final: 0.8152 (mt-10) REVERT: C 80 GLN cc_start: 0.9270 (mm-40) cc_final: 0.8967 (mm-40) REVERT: C 87 GLN cc_start: 0.9294 (mt0) cc_final: 0.8979 (mt0) REVERT: C 95 GLU cc_start: 0.8893 (mp0) cc_final: 0.8425 (mp0) REVERT: C 121 ARG cc_start: 0.8982 (mmm-85) cc_final: 0.8655 (mmm-85) REVERT: C 176 GLU cc_start: 0.9390 (tm-30) cc_final: 0.8956 (tm-30) REVERT: E 12 GLU cc_start: 0.9009 (mp0) cc_final: 0.8763 (mp0) REVERT: E 58 GLU cc_start: 0.6665 (mm-30) cc_final: 0.6396 (mm-30) REVERT: E 61 GLU cc_start: 0.8461 (mt-10) cc_final: 0.8142 (mt-10) REVERT: E 68 GLU cc_start: 0.8994 (pt0) cc_final: 0.8498 (pp20) REVERT: E 87 GLN cc_start: 0.9327 (mt0) cc_final: 0.8956 (mt0) REVERT: E 88 ASP cc_start: 0.9139 (m-30) cc_final: 0.8798 (m-30) REVERT: E 95 GLU cc_start: 0.9004 (mt-10) cc_final: 0.8754 (mp0) REVERT: E 176 GLU cc_start: 0.9294 (tm-30) cc_final: 0.8852 (tm-30) REVERT: G 46 GLU cc_start: 0.8769 (pp20) cc_final: 0.8549 (pp20) REVERT: G 68 GLU cc_start: 0.8945 (OUTLIER) cc_final: 0.8441 (pp20) REVERT: G 87 GLN cc_start: 0.9371 (mt0) cc_final: 0.8980 (mt0) REVERT: G 88 ASP cc_start: 0.9120 (m-30) cc_final: 0.8830 (m-30) REVERT: G 95 GLU cc_start: 0.9054 (mt-10) cc_final: 0.8778 (mp0) REVERT: G 176 GLU cc_start: 0.9246 (tm-30) cc_final: 0.8907 (tm-30) REVERT: H 12 GLU cc_start: 0.8940 (mp0) cc_final: 0.8705 (mp0) REVERT: H 58 GLU cc_start: 0.6633 (mm-30) cc_final: 0.6396 (mm-30) REVERT: H 61 GLU cc_start: 0.8427 (mt-10) cc_final: 0.8094 (mt-10) REVERT: H 68 GLU cc_start: 0.8982 (OUTLIER) cc_final: 0.8570 (pp20) REVERT: H 80 GLN cc_start: 0.9245 (mm-40) cc_final: 0.8967 (mm-40) REVERT: H 87 GLN cc_start: 0.9107 (mt0) cc_final: 0.8806 (mt0) REVERT: H 95 GLU cc_start: 0.8846 (mp0) cc_final: 0.8440 (mp0) REVERT: H 176 GLU cc_start: 0.9297 (tm-30) cc_final: 0.8802 (tm-30) REVERT: I 12 GLU cc_start: 0.8908 (mp0) cc_final: 0.8676 (mp0) REVERT: I 58 GLU cc_start: 0.6741 (mm-30) cc_final: 0.6435 (mm-30) REVERT: I 61 GLU cc_start: 0.8535 (mt-10) cc_final: 0.8164 (mt-10) REVERT: I 80 GLN cc_start: 0.9241 (mm-40) cc_final: 0.8917 (mm-40) REVERT: I 87 GLN cc_start: 0.9258 (mt0) cc_final: 0.8903 (mt0) REVERT: I 88 ASP cc_start: 0.9126 (m-30) cc_final: 0.8758 (m-30) REVERT: I 95 GLU cc_start: 0.8883 (mp0) cc_final: 0.8422 (mp0) REVERT: I 109 GLN cc_start: 0.8904 (tp40) cc_final: 0.8500 (tp40) REVERT: I 176 GLU cc_start: 0.9401 (tm-30) cc_final: 0.8975 (tm-30) REVERT: J 46 GLU cc_start: 0.8796 (pp20) cc_final: 0.8514 (pp20) REVERT: J 58 GLU cc_start: 0.6681 (mm-30) cc_final: 0.6422 (mm-30) REVERT: J 61 GLU cc_start: 0.8402 (mt-10) cc_final: 0.7981 (mt-10) REVERT: J 80 GLN cc_start: 0.9258 (mm-40) cc_final: 0.8965 (mm-40) REVERT: J 87 GLN cc_start: 0.9329 (mt0) cc_final: 0.9008 (mt0) REVERT: J 92 LYS cc_start: 0.8534 (mmtt) cc_final: 0.8211 (mmmt) REVERT: J 95 GLU cc_start: 0.8768 (OUTLIER) cc_final: 0.8068 (pm20) REVERT: J 145 MET cc_start: 0.9056 (mtp) cc_final: 0.8671 (mtm) REVERT: J 176 GLU cc_start: 0.9294 (tm-30) cc_final: 0.8809 (tm-30) REVERT: J 177 ARG cc_start: 0.9185 (OUTLIER) cc_final: 0.8820 (mmm160) REVERT: K 8 ASN cc_start: 0.9117 (t0) cc_final: 0.8765 (t0) REVERT: K 31 TYR cc_start: 0.9141 (m-10) cc_final: 0.8911 (m-10) REVERT: K 61 GLU cc_start: 0.8490 (mt-10) cc_final: 0.8131 (mt-10) REVERT: K 80 GLN cc_start: 0.9285 (mm-40) cc_final: 0.8960 (mm-40) REVERT: K 87 GLN cc_start: 0.9188 (mt0) cc_final: 0.8833 (mt0) REVERT: K 88 ASP cc_start: 0.9021 (m-30) cc_final: 0.8697 (m-30) REVERT: K 95 GLU cc_start: 0.8948 (mt-10) cc_final: 0.8708 (mp0) REVERT: K 145 MET cc_start: 0.8881 (mtp) cc_final: 0.8553 (mtm) REVERT: K 176 GLU cc_start: 0.9170 (tm-30) cc_final: 0.8801 (tm-30) REVERT: L 8 ASN cc_start: 0.9156 (t0) cc_final: 0.8934 (t0) REVERT: L 46 GLU cc_start: 0.8769 (pp20) cc_final: 0.8519 (pp20) REVERT: L 61 GLU cc_start: 0.8465 (mt-10) cc_final: 0.8103 (mt-10) REVERT: L 80 GLN cc_start: 0.9248 (mm-40) cc_final: 0.8923 (mm-40) REVERT: L 84 LYS cc_start: 0.9279 (OUTLIER) cc_final: 0.9012 (pttp) REVERT: L 87 GLN cc_start: 0.9092 (mt0) cc_final: 0.8781 (mt0) REVERT: L 95 GLU cc_start: 0.8864 (mp0) cc_final: 0.8454 (mp0) REVERT: L 109 GLN cc_start: 0.8872 (tp40) cc_final: 0.8384 (tp40) REVERT: L 113 ASP cc_start: 0.8910 (m-30) cc_final: 0.8632 (m-30) REVERT: L 121 ARG cc_start: 0.9072 (tpp-160) cc_final: 0.8750 (tpp80) REVERT: L 145 MET cc_start: 0.8935 (mtp) cc_final: 0.8682 (mtm) REVERT: L 176 GLU cc_start: 0.9304 (tm-30) cc_final: 0.8839 (tm-30) REVERT: M 26 ARG cc_start: 0.8955 (ttt-90) cc_final: 0.8609 (ttt-90) REVERT: M 57 GLU cc_start: 0.3251 (OUTLIER) cc_final: 0.2976 (mt-10) REVERT: M 58 GLU cc_start: 0.6749 (mm-30) cc_final: 0.6506 (mm-30) REVERT: M 61 GLU cc_start: 0.8552 (mt-10) cc_final: 0.8185 (mt-10) REVERT: M 72 ASP cc_start: 0.9064 (m-30) cc_final: 0.8820 (m-30) REVERT: M 80 GLN cc_start: 0.9261 (mm-40) cc_final: 0.8942 (mm-40) REVERT: M 87 GLN cc_start: 0.9182 (mt0) cc_final: 0.8890 (mt0) REVERT: M 95 GLU cc_start: 0.8816 (mp0) cc_final: 0.8453 (mp0) REVERT: M 104 GLU cc_start: 0.9370 (tp30) cc_final: 0.9103 (tp30) REVERT: M 109 GLN cc_start: 0.8658 (mm-40) cc_final: 0.8265 (tp40) REVERT: M 138 GLU cc_start: 0.8838 (mm-30) cc_final: 0.8556 (tp30) REVERT: M 140 LYS cc_start: 0.9296 (OUTLIER) cc_final: 0.9051 (mmtm) REVERT: M 176 GLU cc_start: 0.9181 (tm-30) cc_final: 0.8843 (tm-30) REVERT: N 8 ASN cc_start: 0.9123 (t0) cc_final: 0.8831 (t0) REVERT: N 46 GLU cc_start: 0.8492 (tm-30) cc_final: 0.8251 (tm-30) REVERT: N 68 GLU cc_start: 0.9008 (OUTLIER) cc_final: 0.8497 (pp20) REVERT: N 80 GLN cc_start: 0.9306 (mm-40) cc_final: 0.9035 (mm-40) REVERT: N 87 GLN cc_start: 0.9323 (OUTLIER) cc_final: 0.9060 (pt0) REVERT: N 88 ASP cc_start: 0.9246 (m-30) cc_final: 0.8833 (m-30) REVERT: N 95 GLU cc_start: 0.9106 (mt-10) cc_final: 0.8723 (mp0) REVERT: N 109 GLN cc_start: 0.8863 (tp40) cc_final: 0.8452 (tp40) REVERT: N 119 SER cc_start: 0.8982 (m) cc_final: 0.8719 (t) REVERT: N 140 LYS cc_start: 0.9245 (OUTLIER) cc_final: 0.8986 (mmtm) REVERT: O 3 SER cc_start: 0.9090 (t) cc_final: 0.8841 (t) REVERT: O 10 SER cc_start: 0.8792 (p) cc_final: 0.8279 (p) REVERT: O 80 GLN cc_start: 0.9256 (mm-40) cc_final: 0.8970 (mm-40) REVERT: O 88 ASP cc_start: 0.9169 (m-30) cc_final: 0.8877 (m-30) REVERT: O 95 GLU cc_start: 0.9043 (mt-10) cc_final: 0.8801 (mp0) REVERT: O 109 GLN cc_start: 0.8826 (tp40) cc_final: 0.8393 (tp40) REVERT: O 119 SER cc_start: 0.9048 (m) cc_final: 0.8780 (t) REVERT: O 140 LYS cc_start: 0.9274 (OUTLIER) cc_final: 0.8945 (mmtm) REVERT: P 26 ARG cc_start: 0.8950 (ttt-90) cc_final: 0.8581 (ttt-90) REVERT: P 58 GLU cc_start: 0.6770 (mm-30) cc_final: 0.6486 (mm-30) REVERT: P 61 GLU cc_start: 0.8499 (mt-10) cc_final: 0.8116 (mt-10) REVERT: P 68 GLU cc_start: 0.8886 (pt0) cc_final: 0.8534 (pp20) REVERT: P 80 GLN cc_start: 0.9280 (mm-40) cc_final: 0.8959 (mm-40) REVERT: P 87 GLN cc_start: 0.9174 (mt0) cc_final: 0.8880 (mt0) REVERT: P 95 GLU cc_start: 0.8762 (mp0) cc_final: 0.8352 (mp0) REVERT: P 104 GLU cc_start: 0.9326 (tp30) cc_final: 0.9050 (tp30) REVERT: P 109 GLN cc_start: 0.8521 (tp-100) cc_final: 0.8293 (tp40) REVERT: P 123 ASP cc_start: 0.9107 (OUTLIER) cc_final: 0.8876 (t70) REVERT: P 138 GLU cc_start: 0.8864 (mm-30) cc_final: 0.8313 (tp30) REVERT: P 176 GLU cc_start: 0.9175 (tm-30) cc_final: 0.8907 (tm-30) REVERT: Q 58 GLU cc_start: 0.6704 (mm-30) cc_final: 0.6449 (mm-30) REVERT: Q 61 GLU cc_start: 0.8238 (mt-10) cc_final: 0.7992 (mt-10) REVERT: Q 68 GLU cc_start: 0.9018 (OUTLIER) cc_final: 0.8460 (pp20) REVERT: Q 80 GLN cc_start: 0.9269 (mm-40) cc_final: 0.8963 (mm-40) REVERT: Q 87 GLN cc_start: 0.9218 (mt0) cc_final: 0.8919 (mt0) REVERT: Q 95 GLU cc_start: 0.8980 (mt-10) cc_final: 0.8741 (mp0) REVERT: Q 121 ARG cc_start: 0.9077 (tpp-160) cc_final: 0.8735 (tpp80) REVERT: Q 138 GLU cc_start: 0.9044 (tp30) cc_final: 0.8485 (tp30) REVERT: Q 176 GLU cc_start: 0.9297 (tm-30) cc_final: 0.8851 (tm-30) REVERT: R 12 GLU cc_start: 0.8976 (mp0) cc_final: 0.8601 (mp0) REVERT: R 31 TYR cc_start: 0.9143 (m-10) cc_final: 0.8887 (m-10) REVERT: R 46 GLU cc_start: 0.8741 (pp20) cc_final: 0.8381 (pp20) REVERT: R 58 GLU cc_start: 0.6446 (mm-30) cc_final: 0.6188 (mm-30) REVERT: R 61 GLU cc_start: 0.8282 (mt-10) cc_final: 0.8014 (mt-10) REVERT: R 68 GLU cc_start: 0.8860 (pt0) cc_final: 0.8495 (pp20) REVERT: R 80 GLN cc_start: 0.9257 (mm-40) cc_final: 0.8952 (mm-40) REVERT: R 87 GLN cc_start: 0.9323 (mt0) cc_final: 0.8992 (mt0) REVERT: R 95 GLU cc_start: 0.9010 (mt-10) cc_final: 0.8792 (mp0) REVERT: R 137 LYS cc_start: 0.9088 (mtpm) cc_final: 0.8804 (mttt) REVERT: R 138 GLU cc_start: 0.8826 (mm-30) cc_final: 0.8457 (tp30) REVERT: R 176 GLU cc_start: 0.9270 (tm-30) cc_final: 0.8769 (tm-30) REVERT: R 181 LYS cc_start: 0.8643 (tptp) cc_final: 0.8396 (tptp) REVERT: S 8 ASN cc_start: 0.9108 (t0) cc_final: 0.8849 (t0) REVERT: S 80 GLN cc_start: 0.9303 (mm-40) cc_final: 0.9053 (mm-40) REVERT: S 95 GLU cc_start: 0.9067 (OUTLIER) cc_final: 0.8526 (mp0) REVERT: S 119 SER cc_start: 0.8987 (m) cc_final: 0.8730 (t) REVERT: S 138 GLU cc_start: 0.9022 (tp30) cc_final: 0.8679 (tp30) REVERT: S 140 LYS cc_start: 0.9253 (OUTLIER) cc_final: 0.9001 (mmtm) REVERT: T 68 GLU cc_start: 0.8981 (OUTLIER) cc_final: 0.8462 (pp20) REVERT: T 80 GLN cc_start: 0.9306 (mm-40) cc_final: 0.9033 (mm-40) REVERT: T 95 GLU cc_start: 0.9090 (mt-10) cc_final: 0.8781 (mp0) REVERT: T 109 GLN cc_start: 0.8834 (tp40) cc_final: 0.8358 (tp40) REVERT: T 119 SER cc_start: 0.8990 (m) cc_final: 0.8721 (t) REVERT: T 136 ASP cc_start: 0.8723 (p0) cc_final: 0.7785 (t0) REVERT: T 140 LYS cc_start: 0.9286 (OUTLIER) cc_final: 0.8777 (mmtm) REVERT: U 12 GLU cc_start: 0.9011 (mp0) cc_final: 0.8630 (mp0) REVERT: U 26 ARG cc_start: 0.8961 (ttt-90) cc_final: 0.8628 (ttt-90) REVERT: U 58 GLU cc_start: 0.6718 (mm-30) cc_final: 0.6408 (mm-30) REVERT: U 61 GLU cc_start: 0.8477 (mt-10) cc_final: 0.8092 (mt-10) REVERT: U 68 GLU cc_start: 0.8913 (OUTLIER) cc_final: 0.8386 (pp20) REVERT: U 80 GLN cc_start: 0.9272 (mm-40) cc_final: 0.8937 (mm-40) REVERT: U 95 GLU cc_start: 0.8862 (mp0) cc_final: 0.8407 (mp0) REVERT: U 109 GLN cc_start: 0.8896 (tp40) cc_final: 0.8514 (tp40) REVERT: U 137 LYS cc_start: 0.9045 (mtpm) cc_final: 0.8748 (mttt) REVERT: U 176 GLU cc_start: 0.9384 (tm-30) cc_final: 0.8912 (tm-30) REVERT: V 12 GLU cc_start: 0.9001 (mp0) cc_final: 0.8753 (pm20) REVERT: V 58 GLU cc_start: 0.6706 (mm-30) cc_final: 0.6423 (mm-30) REVERT: V 61 GLU cc_start: 0.8458 (mt-10) cc_final: 0.8066 (mt-10) REVERT: V 80 GLN cc_start: 0.9261 (mm-40) cc_final: 0.8934 (mm-40) REVERT: V 87 GLN cc_start: 0.9342 (mt0) cc_final: 0.9043 (mt0) REVERT: V 95 GLU cc_start: 0.9026 (mt-10) cc_final: 0.8770 (mp0) REVERT: V 121 ARG cc_start: 0.8929 (mmm-85) cc_final: 0.8185 (mmm-85) REVERT: V 132 SER cc_start: 0.9585 (t) cc_final: 0.9365 (p) REVERT: V 176 GLU cc_start: 0.9320 (tm-30) cc_final: 0.8979 (tm-30) REVERT: W 46 GLU cc_start: 0.8803 (pp20) cc_final: 0.8404 (pp20) REVERT: W 58 GLU cc_start: 0.6678 (mm-30) cc_final: 0.6447 (mm-30) REVERT: W 61 GLU cc_start: 0.8406 (mt-10) cc_final: 0.8103 (mt-10) REVERT: W 68 GLU cc_start: 0.9015 (OUTLIER) cc_final: 0.8461 (pp20) REVERT: W 80 GLN cc_start: 0.9265 (mm-40) cc_final: 0.8932 (mm-40) REVERT: W 87 GLN cc_start: 0.9257 (mt0) cc_final: 0.8933 (mt0) REVERT: W 95 GLU cc_start: 0.8879 (mp0) cc_final: 0.8453 (mp0) REVERT: W 138 GLU cc_start: 0.9006 (tp30) cc_final: 0.8805 (tp30) REVERT: W 176 GLU cc_start: 0.9285 (tm-30) cc_final: 0.8787 (tm-30) REVERT: W 181 LYS cc_start: 0.8627 (tptp) cc_final: 0.8351 (tptp) REVERT: B 12 GLU cc_start: 0.9182 (mp0) cc_final: 0.8782 (mp0) REVERT: B 46 GLU cc_start: 0.8731 (pp20) cc_final: 0.8422 (pp20) REVERT: B 58 GLU cc_start: 0.6691 (mm-30) cc_final: 0.6442 (mm-30) REVERT: B 61 GLU cc_start: 0.8582 (mt-10) cc_final: 0.8222 (mt-10) REVERT: B 68 GLU cc_start: 0.8915 (OUTLIER) cc_final: 0.8394 (pp20) REVERT: B 80 GLN cc_start: 0.9271 (mm-40) cc_final: 0.8946 (mm-40) REVERT: B 83 GLN cc_start: 0.9042 (tt0) cc_final: 0.8756 (tt0) REVERT: B 92 LYS cc_start: 0.8480 (mmtt) cc_final: 0.8094 (mmmt) REVERT: B 95 GLU cc_start: 0.8803 (OUTLIER) cc_final: 0.8044 (pm20) REVERT: B 140 LYS cc_start: 0.9240 (mmmm) cc_final: 0.9023 (mmtm) REVERT: B 176 GLU cc_start: 0.9393 (tm-30) cc_final: 0.8952 (tm-30) REVERT: D 8 ASN cc_start: 0.9166 (t0) cc_final: 0.8823 (t0) REVERT: D 10 SER cc_start: 0.8233 (p) cc_final: 0.7830 (p) REVERT: D 26 ARG cc_start: 0.8969 (ttt-90) cc_final: 0.8654 (ttt-90) REVERT: D 46 GLU cc_start: 0.8669 (pp20) cc_final: 0.8450 (pp20) REVERT: D 58 GLU cc_start: 0.6752 (mm-30) cc_final: 0.6539 (mm-30) REVERT: D 61 GLU cc_start: 0.8452 (mt-10) cc_final: 0.8152 (mt-10) REVERT: D 68 GLU cc_start: 0.9033 (OUTLIER) cc_final: 0.8488 (pp20) REVERT: D 80 GLN cc_start: 0.9249 (mm-40) cc_final: 0.8943 (mm-40) REVERT: D 84 LYS cc_start: 0.9245 (OUTLIER) cc_final: 0.8904 (pttp) REVERT: D 87 GLN cc_start: 0.9089 (mt0) cc_final: 0.8798 (mt0) REVERT: D 95 GLU cc_start: 0.8898 (mp0) cc_final: 0.8447 (mp0) REVERT: D 109 GLN cc_start: 0.8876 (tp40) cc_final: 0.8375 (tp40) REVERT: D 176 GLU cc_start: 0.9289 (tm-30) cc_final: 0.8788 (tm-30) REVERT: F 12 GLU cc_start: 0.8959 (mp0) cc_final: 0.8594 (mp0) REVERT: F 58 GLU cc_start: 0.6644 (mm-30) cc_final: 0.6394 (mm-30) REVERT: F 61 GLU cc_start: 0.8405 (mt-10) cc_final: 0.8128 (mt-10) REVERT: F 68 GLU cc_start: 0.9015 (OUTLIER) cc_final: 0.8465 (pp20) REVERT: F 80 GLN cc_start: 0.9264 (mm-40) cc_final: 0.8922 (mm-40) REVERT: F 87 GLN cc_start: 0.9113 (mt0) cc_final: 0.8805 (mt0) REVERT: F 95 GLU cc_start: 0.8904 (mp0) cc_final: 0.8457 (mp0) REVERT: F 137 LYS cc_start: 0.9078 (mtpm) cc_final: 0.8812 (mttt) REVERT: F 176 GLU cc_start: 0.9364 (tm-30) cc_final: 0.8903 (tm-30) outliers start: 119 outliers final: 55 residues processed: 1534 average time/residue: 0.7626 time to fit residues: 1368.9321 Evaluate side-chains 1542 residues out of total 3600 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 81 poor density : 1461 time to evaluate : 1.378 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain Z residue 68 GLU Chi-restraints excluded: chain Z residue 78 LEU Chi-restraints excluded: chain Z residue 119 SER Chi-restraints excluded: chain A residue 57 GLU Chi-restraints excluded: chain A residue 78 LEU Chi-restraints excluded: chain A residue 119 SER Chi-restraints excluded: chain A residue 123 ASP Chi-restraints excluded: chain C residue 68 GLU Chi-restraints excluded: chain C residue 78 LEU Chi-restraints excluded: chain C residue 119 SER Chi-restraints excluded: chain E residue 78 LEU Chi-restraints excluded: chain E residue 119 SER Chi-restraints excluded: chain G residue 68 GLU Chi-restraints excluded: chain G residue 78 LEU Chi-restraints excluded: chain G residue 119 SER Chi-restraints excluded: chain H residue 68 GLU Chi-restraints excluded: chain H residue 119 SER Chi-restraints excluded: chain H residue 127 CYS Chi-restraints excluded: chain I residue 33 SER Chi-restraints excluded: chain I residue 68 GLU Chi-restraints excluded: chain I residue 78 LEU Chi-restraints excluded: chain I residue 119 SER Chi-restraints excluded: chain J residue 68 GLU Chi-restraints excluded: chain J residue 95 GLU Chi-restraints excluded: chain J residue 119 SER Chi-restraints excluded: chain J residue 177 ARG Chi-restraints excluded: chain K residue 119 SER Chi-restraints excluded: chain L residue 68 GLU Chi-restraints excluded: chain L residue 84 LYS Chi-restraints excluded: chain L residue 86 SER Chi-restraints excluded: chain L residue 119 SER Chi-restraints excluded: chain M residue 57 GLU Chi-restraints excluded: chain M residue 119 SER Chi-restraints excluded: chain M residue 140 LYS Chi-restraints excluded: chain M residue 188 SER Chi-restraints excluded: chain M residue 190 GLN Chi-restraints excluded: chain N residue 68 GLU Chi-restraints excluded: chain N residue 78 LEU Chi-restraints excluded: chain N residue 87 GLN Chi-restraints excluded: chain N residue 140 LYS Chi-restraints excluded: chain N residue 174 LEU Chi-restraints excluded: chain O residue 78 LEU Chi-restraints excluded: chain O residue 140 LYS Chi-restraints excluded: chain P residue 78 LEU Chi-restraints excluded: chain P residue 119 SER Chi-restraints excluded: chain P residue 123 ASP Chi-restraints excluded: chain Q residue 68 GLU Chi-restraints excluded: chain Q residue 119 SER Chi-restraints excluded: chain R residue 119 SER Chi-restraints excluded: chain R residue 127 CYS Chi-restraints excluded: chain S residue 68 GLU Chi-restraints excluded: chain S residue 78 LEU Chi-restraints excluded: chain S residue 95 GLU Chi-restraints excluded: chain S residue 140 LYS Chi-restraints excluded: chain T residue 68 GLU Chi-restraints excluded: chain T residue 78 LEU Chi-restraints excluded: chain T residue 140 LYS Chi-restraints excluded: chain U residue 68 GLU Chi-restraints excluded: chain U residue 78 LEU Chi-restraints excluded: chain U residue 119 SER Chi-restraints excluded: chain U residue 190 GLN Chi-restraints excluded: chain V residue 68 GLU Chi-restraints excluded: chain V residue 119 SER Chi-restraints excluded: chain W residue 68 GLU Chi-restraints excluded: chain W residue 78 LEU Chi-restraints excluded: chain W residue 119 SER Chi-restraints excluded: chain B residue 68 GLU Chi-restraints excluded: chain B residue 78 LEU Chi-restraints excluded: chain B residue 86 SER Chi-restraints excluded: chain B residue 88 ASP Chi-restraints excluded: chain B residue 95 GLU Chi-restraints excluded: chain B residue 119 SER Chi-restraints excluded: chain B residue 127 CYS Chi-restraints excluded: chain D residue 68 GLU Chi-restraints excluded: chain D residue 84 LYS Chi-restraints excluded: chain D residue 119 SER Chi-restraints excluded: chain F residue 68 GLU Chi-restraints excluded: chain F residue 78 LEU Chi-restraints excluded: chain F residue 86 SER Chi-restraints excluded: chain F residue 119 SER Chi-restraints excluded: chain F residue 127 CYS Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 408 random chunks: chunk 17 optimal weight: 7.9990 chunk 73 optimal weight: 0.9990 chunk 366 optimal weight: 4.9990 chunk 98 optimal weight: 6.9990 chunk 359 optimal weight: 0.9980 chunk 203 optimal weight: 0.9980 chunk 47 optimal weight: 4.9990 chunk 391 optimal weight: 0.9990 chunk 103 optimal weight: 2.9990 chunk 93 optimal weight: 3.9990 chunk 373 optimal weight: 2.9990 overall best weight: 1.3986 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: Z 4 GLN Z 94 GLN ** A 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 83 GLN ** E 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 4 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 4 GLN H 94 GLN I 4 GLN ** I 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 94 GLN J 148 HIS K 94 GLN K 148 HIS ** L 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 94 GLN M 190 GLN N 4 GLN ** N 190 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 190 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 4 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 94 GLN ** Q 4 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 7 GLN R 94 GLN S 108 ASN ** S 190 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 4 GLN ** T 190 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 4 GLN U 7 GLN ** U 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 108 ASN W 4 GLN W 94 GLN B 94 GLN ** D 4 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 94 GLN F 94 GLN Total number of N/Q/H flips: 26 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3260 r_free = 0.3260 target = 0.089277 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 29)----------------| | r_work = 0.3054 r_free = 0.3054 target = 0.077421 restraints weight = 69330.208| |-----------------------------------------------------------------------------| r_work (start): 0.3051 rms_B_bonded: 3.08 r_work: 0.2866 rms_B_bonded: 3.80 restraints_weight: 0.5000 r_work (final): 0.2866 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.2868 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.2868 r_free = 0.2868 target_work(ls_wunit_k1) = 0.069 | | occupancies: max = 1.00 min = 0.00 number of occupancies < 0.1: 8 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.2868 r_free = 0.2868 target_work(ls_wunit_k1) = 0.069 | | occupancies: max = 1.00 min = 0.00 number of occupancies < 0.1: 7 | |-----------------------------------------------------------------------------| r_final: 0.2868 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8348 moved from start: 0.4026 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.035 34944 Z= 0.139 Angle : 0.547 6.448 46944 Z= 0.296 Chirality : 0.035 0.112 5040 Planarity : 0.003 0.043 6240 Dihedral : 3.768 13.250 4656 Min Nonbonded Distance : 2.273 Molprobity Statistics. All-atom Clashscore : 5.77 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.25 % Favored : 98.75 % Rotamer: Outliers : 3.56 % Allowed : 30.94 % Favored : 65.50 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: 3.73 (0.13), residues: 4176 helix: 3.06 (0.09), residues: 3432 sheet: None (None), residues: 0 loop : -0.62 (0.23), residues: 744 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.009 0.000 ARG O 19 TYR 0.012 0.001 TYR V 31 PHE 0.006 0.001 PHE K 36 TRP 0.005 0.001 TRP B 90 HIS 0.006 0.000 HIS N 182 Details of bonding type rmsd covalent geometry : bond 0.00328 (34944) covalent geometry : angle 0.54678 (46944) hydrogen bonds : bond 0.02874 ( 2664) hydrogen bonds : angle 3.09070 ( 7992) *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 8352 Ramachandran restraints generated. 4176 Oldfield, 0 Emsley, 4176 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 8352 Ramachandran restraints generated. 4176 Oldfield, 0 Emsley, 4176 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1603 residues out of total 3600 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 128 poor density : 1475 time to evaluate : 0.994 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: Z 8 ASN cc_start: 0.9150 (t0) cc_final: 0.8817 (t0) REVERT: Z 12 GLU cc_start: 0.9124 (mp0) cc_final: 0.8664 (mp0) REVERT: Z 61 GLU cc_start: 0.8542 (mt-10) cc_final: 0.8231 (mt-10) REVERT: Z 68 GLU cc_start: 0.8997 (OUTLIER) cc_final: 0.8492 (pp20) REVERT: Z 80 GLN cc_start: 0.9282 (mm-40) cc_final: 0.9025 (mm-40) REVERT: Z 87 GLN cc_start: 0.9281 (mt0) cc_final: 0.8974 (mt0) REVERT: Z 95 GLU cc_start: 0.8744 (mp0) cc_final: 0.8360 (pm20) REVERT: Z 121 ARG cc_start: 0.8905 (tpp-160) cc_final: 0.8476 (tpp80) REVERT: Z 138 GLU cc_start: 0.9068 (tp30) cc_final: 0.8419 (tp30) REVERT: Z 176 GLU cc_start: 0.9303 (tm-30) cc_final: 0.8821 (tm-30) REVERT: A 12 GLU cc_start: 0.8990 (mp0) cc_final: 0.8739 (mp0) REVERT: A 57 GLU cc_start: 0.3467 (OUTLIER) cc_final: 0.3257 (tt0) REVERT: A 58 GLU cc_start: 0.6752 (mm-30) cc_final: 0.6453 (mm-30) REVERT: A 61 GLU cc_start: 0.8600 (mt-10) cc_final: 0.8237 (mt-10) REVERT: A 80 GLN cc_start: 0.9285 (mm-40) cc_final: 0.8958 (mm-40) REVERT: A 95 GLU cc_start: 0.8886 (mp0) cc_final: 0.8482 (mp0) REVERT: A 109 GLN cc_start: 0.8865 (tp40) cc_final: 0.8485 (tp40) REVERT: A 140 LYS cc_start: 0.9334 (tppp) cc_final: 0.9110 (mmtp) REVERT: A 176 GLU cc_start: 0.9308 (tm-30) cc_final: 0.8824 (tm-30) REVERT: C 12 GLU cc_start: 0.9001 (mp0) cc_final: 0.8758 (pm20) REVERT: C 58 GLU cc_start: 0.6616 (mm-30) cc_final: 0.6394 (mm-30) REVERT: C 61 GLU cc_start: 0.8545 (mt-10) cc_final: 0.8239 (mt-10) REVERT: C 80 GLN cc_start: 0.9271 (mm-40) cc_final: 0.8961 (mm-40) REVERT: C 87 GLN cc_start: 0.9307 (mt0) cc_final: 0.8987 (mt0) REVERT: C 95 GLU cc_start: 0.8884 (mp0) cc_final: 0.8410 (mp0) REVERT: C 121 ARG cc_start: 0.8920 (mmm-85) cc_final: 0.8551 (mmm-85) REVERT: C 176 GLU cc_start: 0.9383 (tm-30) cc_final: 0.8924 (tm-30) REVERT: E 12 GLU cc_start: 0.9002 (mp0) cc_final: 0.8644 (mp0) REVERT: E 58 GLU cc_start: 0.6673 (mm-30) cc_final: 0.6427 (mm-30) REVERT: E 61 GLU cc_start: 0.8452 (mt-10) cc_final: 0.8135 (mt-10) REVERT: E 68 GLU cc_start: 0.9012 (pt0) cc_final: 0.8513 (pp20) REVERT: E 87 GLN cc_start: 0.9295 (mt0) cc_final: 0.8917 (mt0) REVERT: E 88 ASP cc_start: 0.9200 (m-30) cc_final: 0.8856 (m-30) REVERT: E 95 GLU cc_start: 0.9003 (mt-10) cc_final: 0.8767 (mp0) REVERT: E 121 ARG cc_start: 0.8847 (tpp-160) cc_final: 0.8538 (tpp80) REVERT: E 176 GLU cc_start: 0.9283 (tm-30) cc_final: 0.8795 (tm-30) REVERT: G 68 GLU cc_start: 0.8958 (OUTLIER) cc_final: 0.8453 (pp20) REVERT: G 87 GLN cc_start: 0.9349 (mt0) cc_final: 0.8949 (mt0) REVERT: G 88 ASP cc_start: 0.9224 (m-30) cc_final: 0.8892 (m-30) REVERT: G 95 GLU cc_start: 0.9021 (mt-10) cc_final: 0.8793 (mp0) REVERT: G 176 GLU cc_start: 0.9245 (tm-30) cc_final: 0.8737 (tm-30) REVERT: H 12 GLU cc_start: 0.8974 (mp0) cc_final: 0.8712 (mp0) REVERT: H 58 GLU cc_start: 0.6637 (mm-30) cc_final: 0.6371 (mm-30) REVERT: H 61 GLU cc_start: 0.8478 (mt-10) cc_final: 0.8050 (mt-10) REVERT: H 80 GLN cc_start: 0.9276 (mm-40) cc_final: 0.9051 (mm-40) REVERT: H 87 GLN cc_start: 0.9112 (mt0) cc_final: 0.8819 (mt0) REVERT: H 95 GLU cc_start: 0.8857 (mp0) cc_final: 0.8451 (mp0) REVERT: H 123 ASP cc_start: 0.9057 (OUTLIER) cc_final: 0.8811 (t70) REVERT: H 145 MET cc_start: 0.8917 (mtp) cc_final: 0.8510 (mtm) REVERT: H 176 GLU cc_start: 0.9301 (tm-30) cc_final: 0.8823 (tm-30) REVERT: I 12 GLU cc_start: 0.8918 (mp0) cc_final: 0.8649 (mp0) REVERT: I 26 ARG cc_start: 0.8986 (ttt-90) cc_final: 0.8634 (ttt-90) REVERT: I 58 GLU cc_start: 0.6723 (mm-30) cc_final: 0.6406 (mm-30) REVERT: I 61 GLU cc_start: 0.8527 (mt-10) cc_final: 0.8147 (mt-10) REVERT: I 80 GLN cc_start: 0.9253 (mm-40) cc_final: 0.8931 (mm-40) REVERT: I 87 GLN cc_start: 0.9261 (mt0) cc_final: 0.8888 (mt0) REVERT: I 88 ASP cc_start: 0.9203 (m-30) cc_final: 0.8820 (m-30) REVERT: I 92 LYS cc_start: 0.8498 (mmmt) cc_final: 0.8275 (mmmt) REVERT: I 95 GLU cc_start: 0.8903 (mp0) cc_final: 0.8391 (mp0) REVERT: I 109 GLN cc_start: 0.8912 (tp40) cc_final: 0.8499 (tp40) REVERT: I 176 GLU cc_start: 0.9388 (tm-30) cc_final: 0.8934 (tm-30) REVERT: J 46 GLU cc_start: 0.8841 (pp20) cc_final: 0.8546 (pp20) REVERT: J 58 GLU cc_start: 0.6679 (mm-30) cc_final: 0.6426 (mm-30) REVERT: J 61 GLU cc_start: 0.8445 (mt-10) cc_final: 0.8021 (mt-10) REVERT: J 80 GLN cc_start: 0.9304 (mm-40) cc_final: 0.9068 (mm-40) REVERT: J 87 GLN cc_start: 0.9277 (mt0) cc_final: 0.8947 (mt0) REVERT: J 95 GLU cc_start: 0.8773 (OUTLIER) cc_final: 0.8398 (mp0) REVERT: J 121 ARG cc_start: 0.9040 (tpp-160) cc_final: 0.8756 (tpp80) REVERT: J 176 GLU cc_start: 0.9302 (tm-30) cc_final: 0.8856 (tm-30) REVERT: K 8 ASN cc_start: 0.9121 (t0) cc_final: 0.8766 (t0) REVERT: K 58 GLU cc_start: 0.6655 (mm-30) cc_final: 0.6415 (mm-30) REVERT: K 61 GLU cc_start: 0.8302 (mt-10) cc_final: 0.8027 (mt-10) REVERT: K 68 GLU cc_start: 0.9010 (OUTLIER) cc_final: 0.8449 (pp20) REVERT: K 80 GLN cc_start: 0.9305 (mm-40) cc_final: 0.8965 (mm-40) REVERT: K 87 GLN cc_start: 0.9126 (mt0) cc_final: 0.8841 (mt0) REVERT: K 95 GLU cc_start: 0.8950 (mt-10) cc_final: 0.8745 (mp0) REVERT: K 176 GLU cc_start: 0.9286 (tm-30) cc_final: 0.8808 (tm-30) REVERT: L 8 ASN cc_start: 0.9155 (t0) cc_final: 0.8948 (t0) REVERT: L 26 ARG cc_start: 0.8975 (ttt-90) cc_final: 0.8638 (ttt-90) REVERT: L 46 GLU cc_start: 0.8786 (pp20) cc_final: 0.8353 (pp20) REVERT: L 58 GLU cc_start: 0.6656 (mm-30) cc_final: 0.6447 (mm-30) REVERT: L 68 GLU cc_start: 0.8972 (OUTLIER) cc_final: 0.8436 (pp20) REVERT: L 80 GLN cc_start: 0.9272 (mm-40) cc_final: 0.8934 (mm-40) REVERT: L 87 GLN cc_start: 0.9059 (mt0) cc_final: 0.8769 (mt0) REVERT: L 95 GLU cc_start: 0.8867 (mp0) cc_final: 0.8455 (mp0) REVERT: L 109 GLN cc_start: 0.8888 (tp40) cc_final: 0.8403 (tp40) REVERT: L 113 ASP cc_start: 0.8922 (m-30) cc_final: 0.8648 (m-30) REVERT: L 145 MET cc_start: 0.8805 (mtp) cc_final: 0.8491 (mtm) REVERT: L 176 GLU cc_start: 0.9303 (tm-30) cc_final: 0.8784 (tm-30) REVERT: M 26 ARG cc_start: 0.8950 (ttt-90) cc_final: 0.8599 (ttt-90) REVERT: M 31 TYR cc_start: 0.9140 (m-10) cc_final: 0.8901 (m-10) REVERT: M 57 GLU cc_start: 0.3203 (OUTLIER) cc_final: 0.2674 (mt-10) REVERT: M 58 GLU cc_start: 0.6761 (mm-30) cc_final: 0.6486 (mm-30) REVERT: M 61 GLU cc_start: 0.8539 (mt-10) cc_final: 0.8174 (mt-10) REVERT: M 68 GLU cc_start: 0.8914 (pt0) cc_final: 0.8502 (pp20) REVERT: M 80 GLN cc_start: 0.9286 (mm-40) cc_final: 0.8966 (mm-40) REVERT: M 87 GLN cc_start: 0.9121 (mt0) cc_final: 0.8815 (mt0) REVERT: M 95 GLU cc_start: 0.8841 (mp0) cc_final: 0.8476 (mp0) REVERT: M 109 GLN cc_start: 0.8676 (mm-40) cc_final: 0.8272 (tp40) REVERT: M 140 LYS cc_start: 0.9281 (OUTLIER) cc_final: 0.9035 (mmtm) REVERT: M 176 GLU cc_start: 0.9298 (tm-30) cc_final: 0.8819 (tm-30) REVERT: N 8 ASN cc_start: 0.9131 (t0) cc_final: 0.8795 (t0) REVERT: N 46 GLU cc_start: 0.8489 (tm-30) cc_final: 0.8272 (tm-30) REVERT: N 80 GLN cc_start: 0.9316 (mm-40) cc_final: 0.9058 (mm-40) REVERT: N 95 GLU cc_start: 0.9085 (mt-10) cc_final: 0.8680 (mp0) REVERT: N 109 GLN cc_start: 0.8876 (tp40) cc_final: 0.8460 (tp40) REVERT: N 119 SER cc_start: 0.8993 (m) cc_final: 0.8742 (t) REVERT: N 140 LYS cc_start: 0.9269 (OUTLIER) cc_final: 0.8912 (mmtm) REVERT: O 3 SER cc_start: 0.9063 (t) cc_final: 0.8809 (t) REVERT: O 10 SER cc_start: 0.8765 (p) cc_final: 0.8265 (p) REVERT: O 26 ARG cc_start: 0.8960 (ttt-90) cc_final: 0.8698 (ttt-90) REVERT: O 80 GLN cc_start: 0.9277 (mm-40) cc_final: 0.8999 (mm-40) REVERT: O 95 GLU cc_start: 0.8991 (mt-10) cc_final: 0.8769 (mp0) REVERT: O 109 GLN cc_start: 0.8878 (tp40) cc_final: 0.8291 (tp40) REVERT: O 113 ASP cc_start: 0.8877 (m-30) cc_final: 0.8503 (m-30) REVERT: O 119 SER cc_start: 0.8995 (m) cc_final: 0.8740 (t) REVERT: O 140 LYS cc_start: 0.9286 (OUTLIER) cc_final: 0.8981 (mmtm) REVERT: O 145 MET cc_start: 0.8946 (mtp) cc_final: 0.8553 (mtm) REVERT: P 31 TYR cc_start: 0.9129 (m-10) cc_final: 0.8919 (m-10) REVERT: P 61 GLU cc_start: 0.8536 (mt-10) cc_final: 0.8140 (mt-10) REVERT: P 80 GLN cc_start: 0.9296 (mm-40) cc_final: 0.8971 (mm-40) REVERT: P 87 GLN cc_start: 0.9112 (mt0) cc_final: 0.8814 (mt0) REVERT: P 95 GLU cc_start: 0.8822 (mp0) cc_final: 0.8459 (mp0) REVERT: P 109 GLN cc_start: 0.8516 (tp-100) cc_final: 0.8290 (tp40) REVERT: P 176 GLU cc_start: 0.9176 (tm-30) cc_final: 0.8896 (tm-30) REVERT: Q 58 GLU cc_start: 0.6503 (mm-30) cc_final: 0.6247 (mm-30) REVERT: Q 61 GLU cc_start: 0.8263 (mt-10) cc_final: 0.7987 (mt-10) REVERT: Q 68 GLU cc_start: 0.9025 (OUTLIER) cc_final: 0.8471 (pp20) REVERT: Q 80 GLN cc_start: 0.9289 (mm-40) cc_final: 0.8982 (mm-40) REVERT: Q 87 GLN cc_start: 0.9210 (mt0) cc_final: 0.8919 (mt0) REVERT: Q 95 GLU cc_start: 0.8997 (mt-10) cc_final: 0.8763 (mp0) REVERT: Q 123 ASP cc_start: 0.9114 (OUTLIER) cc_final: 0.8878 (t70) REVERT: Q 138 GLU cc_start: 0.9034 (tp30) cc_final: 0.8817 (tp30) REVERT: Q 176 GLU cc_start: 0.9300 (tm-30) cc_final: 0.8829 (tm-30) REVERT: R 12 GLU cc_start: 0.8943 (mp0) cc_final: 0.8648 (mp0) REVERT: R 46 GLU cc_start: 0.8730 (pp20) cc_final: 0.8349 (pp20) REVERT: R 58 GLU cc_start: 0.6488 (mm-30) cc_final: 0.6221 (mm-30) REVERT: R 61 GLU cc_start: 0.8286 (mt-10) cc_final: 0.7991 (mt-10) REVERT: R 68 GLU cc_start: 0.8880 (pt0) cc_final: 0.8529 (pp20) REVERT: R 80 GLN cc_start: 0.9274 (mm-40) cc_final: 0.8977 (mm-40) REVERT: R 87 GLN cc_start: 0.9305 (mt0) cc_final: 0.8981 (mt0) REVERT: R 95 GLU cc_start: 0.9025 (mt-10) cc_final: 0.8810 (mp0) REVERT: R 104 GLU cc_start: 0.9331 (tp30) cc_final: 0.9106 (tp30) REVERT: R 137 LYS cc_start: 0.9093 (mtpm) cc_final: 0.8840 (mttt) REVERT: R 138 GLU cc_start: 0.8999 (mm-30) cc_final: 0.8541 (tp30) REVERT: R 176 GLU cc_start: 0.9266 (tm-30) cc_final: 0.8746 (tm-30) REVERT: R 181 LYS cc_start: 0.8603 (tptp) cc_final: 0.8360 (tptp) REVERT: S 8 ASN cc_start: 0.9133 (t0) cc_final: 0.8862 (t0) REVERT: S 68 GLU cc_start: 0.9013 (OUTLIER) cc_final: 0.8515 (pp20) REVERT: S 80 GLN cc_start: 0.9298 (mm-40) cc_final: 0.9035 (mm-40) REVERT: S 95 GLU cc_start: 0.9039 (OUTLIER) cc_final: 0.8538 (mp0) REVERT: S 109 GLN cc_start: 0.8857 (tp40) cc_final: 0.8374 (tp40) REVERT: S 119 SER cc_start: 0.8986 (m) cc_final: 0.8739 (t) REVERT: S 140 LYS cc_start: 0.9283 (OUTLIER) cc_final: 0.8962 (mmtm) REVERT: T 8 ASN cc_start: 0.9117 (t0) cc_final: 0.8902 (t0) REVERT: T 68 GLU cc_start: 0.8999 (OUTLIER) cc_final: 0.8455 (pp20) REVERT: T 80 GLN cc_start: 0.9321 (mm-40) cc_final: 0.9098 (mm-40) REVERT: T 87 GLN cc_start: 0.9481 (pt0) cc_final: 0.9212 (pt0) REVERT: T 88 ASP cc_start: 0.9239 (m-30) cc_final: 0.8895 (m-30) REVERT: T 95 GLU cc_start: 0.9048 (mt-10) cc_final: 0.8767 (mp0) REVERT: T 109 GLN cc_start: 0.8854 (tp40) cc_final: 0.8394 (tp40) REVERT: T 119 SER cc_start: 0.9006 (m) cc_final: 0.8745 (t) REVERT: T 140 LYS cc_start: 0.9299 (OUTLIER) cc_final: 0.9001 (mmtm) REVERT: U 12 GLU cc_start: 0.8948 (mp0) cc_final: 0.8703 (mp0) REVERT: U 31 TYR cc_start: 0.9113 (m-10) cc_final: 0.8853 (m-10) REVERT: U 58 GLU cc_start: 0.6702 (mm-30) cc_final: 0.6389 (mm-30) REVERT: U 61 GLU cc_start: 0.8556 (mt-10) cc_final: 0.8152 (mt-10) REVERT: U 80 GLN cc_start: 0.9277 (mm-40) cc_final: 0.8946 (mm-40) REVERT: U 84 LYS cc_start: 0.9254 (OUTLIER) cc_final: 0.9002 (pttp) REVERT: U 95 GLU cc_start: 0.8894 (mp0) cc_final: 0.8450 (mp0) REVERT: U 103 MET cc_start: 0.9195 (ttm) cc_final: 0.8857 (ttm) REVERT: U 123 ASP cc_start: 0.9101 (OUTLIER) cc_final: 0.8867 (t70) REVERT: U 176 GLU cc_start: 0.9390 (tm-30) cc_final: 0.8928 (tm-30) REVERT: V 58 GLU cc_start: 0.6698 (mm-30) cc_final: 0.6479 (mm-30) REVERT: V 61 GLU cc_start: 0.8440 (mt-10) cc_final: 0.8093 (mt-10) REVERT: V 68 GLU cc_start: 0.9023 (OUTLIER) cc_final: 0.8465 (pp20) REVERT: V 80 GLN cc_start: 0.9265 (mm-40) cc_final: 0.8933 (mm-40) REVERT: V 87 GLN cc_start: 0.9358 (mt0) cc_final: 0.8987 (mt0) REVERT: V 88 ASP cc_start: 0.9085 (m-30) cc_final: 0.8787 (m-30) REVERT: V 95 GLU cc_start: 0.8978 (mt-10) cc_final: 0.8744 (mp0) REVERT: V 176 GLU cc_start: 0.9365 (tm-30) cc_final: 0.8926 (tm-30) REVERT: W 46 GLU cc_start: 0.8791 (pp20) cc_final: 0.8394 (pp20) REVERT: W 58 GLU cc_start: 0.6749 (mm-30) cc_final: 0.6501 (mm-30) REVERT: W 61 GLU cc_start: 0.8228 (mt-10) cc_final: 0.7921 (mt-10) REVERT: W 80 GLN cc_start: 0.9274 (mm-40) cc_final: 0.8937 (mm-40) REVERT: W 87 GLN cc_start: 0.9281 (mt0) cc_final: 0.8949 (mt0) REVERT: W 95 GLU cc_start: 0.8853 (mp0) cc_final: 0.8373 (mp0) REVERT: W 109 GLN cc_start: 0.8904 (tp40) cc_final: 0.8414 (tp40) REVERT: W 121 ARG cc_start: 0.9018 (tpp-160) cc_final: 0.8623 (tpp80) REVERT: W 176 GLU cc_start: 0.9277 (tm-30) cc_final: 0.8753 (tm-30) REVERT: W 181 LYS cc_start: 0.8624 (tptp) cc_final: 0.8373 (tptp) REVERT: B 12 GLU cc_start: 0.9184 (mp0) cc_final: 0.8778 (mp0) REVERT: B 46 GLU cc_start: 0.8768 (pp20) cc_final: 0.8495 (pp20) REVERT: B 58 GLU cc_start: 0.6682 (mm-30) cc_final: 0.6376 (mm-30) REVERT: B 61 GLU cc_start: 0.8592 (mt-10) cc_final: 0.8183 (mt-10) REVERT: B 80 GLN cc_start: 0.9271 (mm-40) cc_final: 0.8955 (mm-40) REVERT: B 87 GLN cc_start: 0.9158 (mt0) cc_final: 0.8833 (mt0) REVERT: B 95 GLU cc_start: 0.8790 (OUTLIER) cc_final: 0.8406 (mp0) REVERT: B 109 GLN cc_start: 0.8813 (tp40) cc_final: 0.8351 (tp40) REVERT: B 140 LYS cc_start: 0.9257 (mmmm) cc_final: 0.9035 (mmtm) REVERT: B 176 GLU cc_start: 0.9380 (tm-30) cc_final: 0.8926 (tm-30) REVERT: D 8 ASN cc_start: 0.9148 (t0) cc_final: 0.8806 (t0) REVERT: D 46 GLU cc_start: 0.8698 (pp20) cc_final: 0.8487 (pp20) REVERT: D 61 GLU cc_start: 0.8524 (mt-10) cc_final: 0.8140 (mt-10) REVERT: D 80 GLN cc_start: 0.9278 (mm-40) cc_final: 0.8973 (mm-40) REVERT: D 84 LYS cc_start: 0.9267 (OUTLIER) cc_final: 0.9036 (pttp) REVERT: D 87 GLN cc_start: 0.9108 (mt0) cc_final: 0.8817 (mt0) REVERT: D 95 GLU cc_start: 0.8881 (mp0) cc_final: 0.8370 (mp0) REVERT: D 121 ARG cc_start: 0.9080 (tpp-160) cc_final: 0.8748 (tpp80) REVERT: D 145 MET cc_start: 0.9154 (mtp) cc_final: 0.8944 (mtm) REVERT: D 176 GLU cc_start: 0.9305 (tm-30) cc_final: 0.8811 (tm-30) REVERT: F 26 ARG cc_start: 0.8997 (ttt-90) cc_final: 0.8620 (ttt-90) REVERT: F 58 GLU cc_start: 0.6652 (mm-30) cc_final: 0.6387 (mm-30) REVERT: F 61 GLU cc_start: 0.8458 (mt-10) cc_final: 0.8150 (mt-10) REVERT: F 68 GLU cc_start: 0.9027 (OUTLIER) cc_final: 0.8478 (pp20) REVERT: F 80 GLN cc_start: 0.9281 (mm-40) cc_final: 0.8936 (mm-40) REVERT: F 87 GLN cc_start: 0.9124 (mt0) cc_final: 0.8800 (mt0) REVERT: F 95 GLU cc_start: 0.8892 (mp0) cc_final: 0.8408 (mp0) REVERT: F 176 GLU cc_start: 0.9309 (tm-30) cc_final: 0.8655 (tm-30) outliers start: 128 outliers final: 62 residues processed: 1514 average time/residue: 0.7755 time to fit residues: 1371.6786 Evaluate side-chains 1535 residues out of total 3600 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 86 poor density : 1449 time to evaluate : 1.352 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain Z residue 68 GLU Chi-restraints excluded: chain Z residue 78 LEU Chi-restraints excluded: chain Z residue 119 SER Chi-restraints excluded: chain A residue 57 GLU Chi-restraints excluded: chain A residue 68 GLU Chi-restraints excluded: chain A residue 78 LEU Chi-restraints excluded: chain A residue 119 SER Chi-restraints excluded: chain C residue 68 GLU Chi-restraints excluded: chain C residue 78 LEU Chi-restraints excluded: chain C residue 119 SER Chi-restraints excluded: chain E residue 78 LEU Chi-restraints excluded: chain E residue 119 SER Chi-restraints excluded: chain G residue 68 GLU Chi-restraints excluded: chain G residue 119 SER Chi-restraints excluded: chain H residue 68 GLU Chi-restraints excluded: chain H residue 78 LEU Chi-restraints excluded: chain H residue 119 SER Chi-restraints excluded: chain H residue 123 ASP Chi-restraints excluded: chain H residue 127 CYS Chi-restraints excluded: chain I residue 33 SER Chi-restraints excluded: chain I residue 68 GLU Chi-restraints excluded: chain I residue 78 LEU Chi-restraints excluded: chain I residue 86 SER Chi-restraints excluded: chain I residue 119 SER Chi-restraints excluded: chain J residue 68 GLU Chi-restraints excluded: chain J residue 78 LEU Chi-restraints excluded: chain J residue 95 GLU Chi-restraints excluded: chain J residue 119 SER Chi-restraints excluded: chain K residue 68 GLU Chi-restraints excluded: chain K residue 78 LEU Chi-restraints excluded: chain K residue 119 SER Chi-restraints excluded: chain L residue 68 GLU Chi-restraints excluded: chain L residue 78 LEU Chi-restraints excluded: chain L residue 86 SER Chi-restraints excluded: chain L residue 119 SER Chi-restraints excluded: chain M residue 57 GLU Chi-restraints excluded: chain M residue 78 LEU Chi-restraints excluded: chain M residue 119 SER Chi-restraints excluded: chain M residue 140 LYS Chi-restraints excluded: chain M residue 190 GLN Chi-restraints excluded: chain N residue 68 GLU Chi-restraints excluded: chain N residue 140 LYS Chi-restraints excluded: chain N residue 174 LEU Chi-restraints excluded: chain O residue 140 LYS Chi-restraints excluded: chain P residue 119 SER Chi-restraints excluded: chain Q residue 68 GLU Chi-restraints excluded: chain Q residue 119 SER Chi-restraints excluded: chain Q residue 123 ASP Chi-restraints excluded: chain R residue 78 LEU Chi-restraints excluded: chain R residue 119 SER Chi-restraints excluded: chain R residue 127 CYS Chi-restraints excluded: chain S residue 68 GLU Chi-restraints excluded: chain S residue 78 LEU Chi-restraints excluded: chain S residue 95 GLU Chi-restraints excluded: chain S residue 140 LYS Chi-restraints excluded: chain T residue 68 GLU Chi-restraints excluded: chain T residue 140 LYS Chi-restraints excluded: chain U residue 2 THR Chi-restraints excluded: chain U residue 68 GLU Chi-restraints excluded: chain U residue 78 LEU Chi-restraints excluded: chain U residue 84 LYS Chi-restraints excluded: chain U residue 119 SER Chi-restraints excluded: chain U residue 123 ASP Chi-restraints excluded: chain U residue 190 GLN Chi-restraints excluded: chain V residue 68 GLU Chi-restraints excluded: chain V residue 78 LEU Chi-restraints excluded: chain V residue 119 SER Chi-restraints excluded: chain W residue 68 GLU Chi-restraints excluded: chain W residue 78 LEU Chi-restraints excluded: chain W residue 86 SER Chi-restraints excluded: chain W residue 119 SER Chi-restraints excluded: chain B residue 68 GLU Chi-restraints excluded: chain B residue 78 LEU Chi-restraints excluded: chain B residue 86 SER Chi-restraints excluded: chain B residue 95 GLU Chi-restraints excluded: chain B residue 119 SER Chi-restraints excluded: chain B residue 127 CYS Chi-restraints excluded: chain D residue 68 GLU Chi-restraints excluded: chain D residue 78 LEU Chi-restraints excluded: chain D residue 84 LYS Chi-restraints excluded: chain D residue 119 SER Chi-restraints excluded: chain F residue 68 GLU Chi-restraints excluded: chain F residue 78 LEU Chi-restraints excluded: chain F residue 86 SER Chi-restraints excluded: chain F residue 119 SER Chi-restraints excluded: chain F residue 127 CYS Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 408 random chunks: chunk 236 optimal weight: 3.9990 chunk 223 optimal weight: 4.9990 chunk 51 optimal weight: 10.0000 chunk 259 optimal weight: 4.9990 chunk 264 optimal weight: 0.8980 chunk 180 optimal weight: 0.9980 chunk 214 optimal weight: 0.9980 chunk 227 optimal weight: 0.9990 chunk 82 optimal weight: 2.9990 chunk 311 optimal weight: 1.9990 chunk 392 optimal weight: 1.9990 overall best weight: 1.1784 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: Z 94 GLN Z 148 HIS A 94 GLN C 94 GLN E 80 GLN E 94 GLN ** G 4 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 94 GLN H 4 GLN H 94 GLN H 108 ASN H 148 HIS I 4 GLN I 94 GLN J 94 GLN L 94 GLN L 148 HIS M 94 GLN M 190 GLN ** N 190 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 94 GLN O 148 HIS ** O 190 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 4 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 94 GLN ** Q 4 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 94 GLN R 7 GLN R 94 GLN ** S 190 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 190 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 4 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 4 GLN V 94 GLN W 94 GLN B 83 GLN B 94 GLN ** D 4 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 94 GLN F 4 GLN F 94 GLN Total number of N/Q/H flips: 32 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3269 r_free = 0.3269 target = 0.089545 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 35)----------------| | r_work = 0.3062 r_free = 0.3062 target = 0.077582 restraints weight = 69016.824| |-----------------------------------------------------------------------------| r_work (start): 0.3059 rms_B_bonded: 3.11 r_work: 0.2875 rms_B_bonded: 3.83 restraints_weight: 0.5000 r_work (final): 0.2875 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.2895 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.2895 r_free = 0.2895 target_work(ls_wunit_k1) = 0.069 | | occupancies: max = 1.00 min = 0.00 number of occupancies < 0.1: 7 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.2894 r_free = 0.2894 target_work(ls_wunit_k1) = 0.069 | | occupancies: max = 1.00 min = 0.00 number of occupancies < 0.1: 6 | |-----------------------------------------------------------------------------| r_final: 0.2894 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8347 moved from start: 0.4063 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.036 34944 Z= 0.134 Angle : 0.561 6.916 46944 Z= 0.304 Chirality : 0.035 0.113 5040 Planarity : 0.003 0.040 6240 Dihedral : 3.762 12.808 4656 Min Nonbonded Distance : 2.302 Molprobity Statistics. All-atom Clashscore : 6.03 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.27 % Favored : 98.73 % Rotamer: Outliers : 3.50 % Allowed : 31.75 % Favored : 64.75 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: 3.85 (0.13), residues: 4176 helix: 3.13 (0.09), residues: 3432 sheet: None (None), residues: 0 loop : -0.50 (0.23), residues: 744 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.009 0.000 ARG Q 19 TYR 0.013 0.001 TYR E 31 PHE 0.006 0.001 PHE T 36 TRP 0.003 0.001 TRP S 90 HIS 0.002 0.000 HIS V 125 Details of bonding type rmsd covalent geometry : bond 0.00317 (34944) covalent geometry : angle 0.56122 (46944) hydrogen bonds : bond 0.02833 ( 2664) hydrogen bonds : angle 3.09474 ( 7992) *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 8352 Ramachandran restraints generated. 4176 Oldfield, 0 Emsley, 4176 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 8352 Ramachandran restraints generated. 4176 Oldfield, 0 Emsley, 4176 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1596 residues out of total 3600 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 126 poor density : 1470 time to evaluate : 1.344 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: Z 8 ASN cc_start: 0.9162 (t0) cc_final: 0.8813 (t0) REVERT: Z 12 GLU cc_start: 0.9102 (mp0) cc_final: 0.8630 (mp0) REVERT: Z 61 GLU cc_start: 0.8249 (mt-10) cc_final: 0.8028 (mt-10) REVERT: Z 80 GLN cc_start: 0.9297 (mm-40) cc_final: 0.9038 (mm-40) REVERT: Z 87 GLN cc_start: 0.9208 (mt0) cc_final: 0.8903 (mt0) REVERT: Z 95 GLU cc_start: 0.8803 (mp0) cc_final: 0.8420 (pm20) REVERT: Z 121 ARG cc_start: 0.8884 (tpp-160) cc_final: 0.8444 (tpp80) REVERT: Z 176 GLU cc_start: 0.9294 (tm-30) cc_final: 0.8804 (tm-30) REVERT: A 12 GLU cc_start: 0.8992 (mp0) cc_final: 0.8729 (mp0) REVERT: A 26 ARG cc_start: 0.8916 (ttt-90) cc_final: 0.8579 (ttt-90) REVERT: A 58 GLU cc_start: 0.6741 (mm-30) cc_final: 0.6436 (mm-30) REVERT: A 61 GLU cc_start: 0.8655 (mt-10) cc_final: 0.8287 (mt-10) REVERT: A 80 GLN cc_start: 0.9291 (mm-40) cc_final: 0.8966 (mm-40) REVERT: A 95 GLU cc_start: 0.8885 (mp0) cc_final: 0.8370 (mp0) REVERT: A 109 GLN cc_start: 0.8877 (tp40) cc_final: 0.8436 (tp40) REVERT: A 123 ASP cc_start: 0.9066 (OUTLIER) cc_final: 0.8818 (t70) REVERT: A 140 LYS cc_start: 0.9341 (tppp) cc_final: 0.9118 (mmtp) REVERT: A 176 GLU cc_start: 0.9301 (tm-30) cc_final: 0.8832 (tm-30) REVERT: C 58 GLU cc_start: 0.6667 (mm-30) cc_final: 0.6433 (mm-30) REVERT: C 61 GLU cc_start: 0.8341 (mt-10) cc_final: 0.8090 (mt-10) REVERT: C 80 GLN cc_start: 0.9276 (mm-40) cc_final: 0.8954 (mm-40) REVERT: C 87 GLN cc_start: 0.9306 (mt0) cc_final: 0.8982 (mt0) REVERT: C 95 GLU cc_start: 0.8879 (mp0) cc_final: 0.8362 (mp0) REVERT: C 176 GLU cc_start: 0.9380 (tm-30) cc_final: 0.8921 (tm-30) REVERT: E 12 GLU cc_start: 0.9009 (mp0) cc_final: 0.8639 (mp0) REVERT: E 58 GLU cc_start: 0.6651 (mm-30) cc_final: 0.6405 (mm-30) REVERT: E 61 GLU cc_start: 0.8483 (mt-10) cc_final: 0.8162 (mt-10) REVERT: E 68 GLU cc_start: 0.8992 (pt0) cc_final: 0.8494 (pp20) REVERT: E 87 GLN cc_start: 0.9305 (mt0) cc_final: 0.8994 (mt0) REVERT: E 95 GLU cc_start: 0.9002 (mt-10) cc_final: 0.8800 (mp0) REVERT: E 121 ARG cc_start: 0.8898 (tpp-160) cc_final: 0.8619 (tpp80) REVERT: E 176 GLU cc_start: 0.9289 (tm-30) cc_final: 0.8822 (tm-30) REVERT: G 87 GLN cc_start: 0.9295 (mt0) cc_final: 0.8960 (mt0) REVERT: G 95 GLU cc_start: 0.9030 (mt-10) cc_final: 0.8823 (mp0) REVERT: G 109 GLN cc_start: 0.8865 (tp40) cc_final: 0.8382 (tp40) REVERT: G 176 GLU cc_start: 0.9234 (tm-30) cc_final: 0.8918 (tm-30) REVERT: H 12 GLU cc_start: 0.8962 (mp0) cc_final: 0.8620 (mp0) REVERT: H 58 GLU cc_start: 0.6629 (mm-30) cc_final: 0.6378 (mm-30) REVERT: H 61 GLU cc_start: 0.8494 (mt-10) cc_final: 0.8160 (mt-10) REVERT: H 68 GLU cc_start: 0.8942 (OUTLIER) cc_final: 0.8440 (pp20) REVERT: H 80 GLN cc_start: 0.9280 (mm-40) cc_final: 0.9056 (mm-40) REVERT: H 87 GLN cc_start: 0.9099 (mt0) cc_final: 0.8785 (mt0) REVERT: H 95 GLU cc_start: 0.8887 (mp0) cc_final: 0.8489 (mp0) REVERT: H 121 ARG cc_start: 0.8989 (tpp-160) cc_final: 0.8761 (tpp80) REVERT: H 123 ASP cc_start: 0.9060 (OUTLIER) cc_final: 0.8817 (t70) REVERT: H 176 GLU cc_start: 0.9294 (tm-30) cc_final: 0.8827 (tm-30) REVERT: I 9 TYR cc_start: 0.9181 (t80) cc_final: 0.8892 (t80) REVERT: I 12 GLU cc_start: 0.8920 (mp0) cc_final: 0.8520 (mp0) REVERT: I 26 ARG cc_start: 0.8992 (ttt-90) cc_final: 0.8625 (ttt-90) REVERT: I 58 GLU cc_start: 0.6722 (mm-30) cc_final: 0.6408 (mm-30) REVERT: I 61 GLU cc_start: 0.8510 (mt-10) cc_final: 0.8111 (mt-10) REVERT: I 80 GLN cc_start: 0.9248 (mm-40) cc_final: 0.8923 (mm-40) REVERT: I 87 GLN cc_start: 0.9202 (mt0) cc_final: 0.8810 (mt0) REVERT: I 88 ASP cc_start: 0.9233 (m-30) cc_final: 0.8810 (m-30) REVERT: I 92 LYS cc_start: 0.8484 (mmmt) cc_final: 0.8274 (mmmt) REVERT: I 95 GLU cc_start: 0.8907 (mp0) cc_final: 0.8425 (mp0) REVERT: I 103 MET cc_start: 0.9190 (ttm) cc_final: 0.8894 (ttm) REVERT: I 109 GLN cc_start: 0.8908 (tp40) cc_final: 0.8512 (tp40) REVERT: I 121 ARG cc_start: 0.8957 (tpp-160) cc_final: 0.8547 (tpp80) REVERT: I 176 GLU cc_start: 0.9321 (tm-30) cc_final: 0.8863 (tm-30) REVERT: J 46 GLU cc_start: 0.8832 (pp20) cc_final: 0.8576 (pp20) REVERT: J 58 GLU cc_start: 0.6684 (mm-30) cc_final: 0.6427 (mm-30) REVERT: J 61 GLU cc_start: 0.8476 (mt-10) cc_final: 0.8047 (mt-10) REVERT: J 80 GLN cc_start: 0.9301 (mm-40) cc_final: 0.9031 (mm-40) REVERT: J 87 GLN cc_start: 0.9244 (mt0) cc_final: 0.8917 (mt0) REVERT: J 95 GLU cc_start: 0.8810 (OUTLIER) cc_final: 0.8383 (pm20) REVERT: J 121 ARG cc_start: 0.9026 (tpp-160) cc_final: 0.8821 (tpp80) REVERT: J 123 ASP cc_start: 0.9093 (OUTLIER) cc_final: 0.8865 (t70) REVERT: J 176 GLU cc_start: 0.9293 (tm-30) cc_final: 0.8835 (tm-30) REVERT: K 8 ASN cc_start: 0.9184 (t0) cc_final: 0.8834 (t0) REVERT: K 58 GLU cc_start: 0.6584 (mm-30) cc_final: 0.6335 (mm-30) REVERT: K 61 GLU cc_start: 0.8316 (mt-10) cc_final: 0.8075 (mt-10) REVERT: K 68 GLU cc_start: 0.8986 (OUTLIER) cc_final: 0.8422 (pp20) REVERT: K 80 GLN cc_start: 0.9303 (mm-40) cc_final: 0.8969 (mm-40) REVERT: K 87 GLN cc_start: 0.9156 (mt0) cc_final: 0.8841 (mt0) REVERT: K 95 GLU cc_start: 0.8955 (mt-10) cc_final: 0.8743 (mp0) REVERT: K 97 MET cc_start: 0.8860 (mmt) cc_final: 0.8602 (mtp) REVERT: K 176 GLU cc_start: 0.9297 (tm-30) cc_final: 0.8809 (tm-30) REVERT: L 8 ASN cc_start: 0.9187 (t0) cc_final: 0.8977 (t0) REVERT: L 26 ARG cc_start: 0.8978 (ttt-90) cc_final: 0.8624 (ttt-90) REVERT: L 46 GLU cc_start: 0.8754 (pp20) cc_final: 0.8455 (pp20) REVERT: L 80 GLN cc_start: 0.9281 (mm-40) cc_final: 0.8954 (mm-40) REVERT: L 87 GLN cc_start: 0.9131 (mt0) cc_final: 0.8827 (mt0) REVERT: L 95 GLU cc_start: 0.8881 (mp0) cc_final: 0.8435 (mp0) REVERT: L 109 GLN cc_start: 0.8885 (tp40) cc_final: 0.8415 (tp40) REVERT: L 121 ARG cc_start: 0.9021 (tpp-160) cc_final: 0.8707 (tpp80) REVERT: L 176 GLU cc_start: 0.9307 (tm-30) cc_final: 0.8814 (tm-30) REVERT: M 26 ARG cc_start: 0.8945 (ttt-90) cc_final: 0.8596 (ttt-90) REVERT: M 58 GLU cc_start: 0.6735 (mm-30) cc_final: 0.6469 (mm-30) REVERT: M 61 GLU cc_start: 0.8619 (mt-10) cc_final: 0.8251 (mt-10) REVERT: M 80 GLN cc_start: 0.9290 (mm-40) cc_final: 0.8970 (mm-40) REVERT: M 87 GLN cc_start: 0.9141 (mt0) cc_final: 0.8834 (mt0) REVERT: M 95 GLU cc_start: 0.8848 (mp0) cc_final: 0.8412 (mp0) REVERT: M 109 GLN cc_start: 0.8666 (mm-40) cc_final: 0.8256 (tp40) REVERT: M 121 ARG cc_start: 0.9017 (tpp-160) cc_final: 0.8752 (tpp80) REVERT: M 123 ASP cc_start: 0.9099 (OUTLIER) cc_final: 0.8854 (t70) REVERT: M 138 GLU cc_start: 0.9050 (tp30) cc_final: 0.8837 (tp30) REVERT: M 140 LYS cc_start: 0.9297 (OUTLIER) cc_final: 0.9075 (mmtm) REVERT: M 176 GLU cc_start: 0.9301 (tm-30) cc_final: 0.8836 (tm-30) REVERT: M 185 ASP cc_start: 0.8476 (m-30) cc_final: 0.8170 (m-30) REVERT: N 8 ASN cc_start: 0.9157 (t0) cc_final: 0.8831 (t0) REVERT: N 46 GLU cc_start: 0.8509 (tm-30) cc_final: 0.8269 (tm-30) REVERT: N 68 GLU cc_start: 0.9015 (OUTLIER) cc_final: 0.8473 (pp20) REVERT: N 80 GLN cc_start: 0.9318 (mm-40) cc_final: 0.9073 (mm-40) REVERT: N 95 GLU cc_start: 0.9070 (mt-10) cc_final: 0.8808 (mp0) REVERT: N 109 GLN cc_start: 0.8872 (tp40) cc_final: 0.8317 (tp40) REVERT: N 113 ASP cc_start: 0.8895 (m-30) cc_final: 0.8561 (m-30) REVERT: N 119 SER cc_start: 0.8863 (m) cc_final: 0.8579 (t) REVERT: N 140 LYS cc_start: 0.9268 (OUTLIER) cc_final: 0.9007 (mmtm) REVERT: O 3 SER cc_start: 0.9067 (t) cc_final: 0.8827 (t) REVERT: O 10 SER cc_start: 0.8732 (p) cc_final: 0.8239 (p) REVERT: O 26 ARG cc_start: 0.8963 (ttt-90) cc_final: 0.8686 (ttt-90) REVERT: O 80 GLN cc_start: 0.9296 (mm-40) cc_final: 0.9037 (mm-40) REVERT: O 109 GLN cc_start: 0.8903 (tp40) cc_final: 0.8335 (tp40) REVERT: O 113 ASP cc_start: 0.8901 (m-30) cc_final: 0.8540 (m-30) REVERT: O 119 SER cc_start: 0.8871 (m) cc_final: 0.8595 (t) REVERT: O 140 LYS cc_start: 0.9286 (OUTLIER) cc_final: 0.9006 (mmtm) REVERT: P 26 ARG cc_start: 0.8975 (ttt-90) cc_final: 0.8655 (ttt-90) REVERT: P 58 GLU cc_start: 0.6605 (mm-30) cc_final: 0.6333 (mm-30) REVERT: P 61 GLU cc_start: 0.8572 (mt-10) cc_final: 0.8257 (mt-10) REVERT: P 68 GLU cc_start: 0.8877 (pt0) cc_final: 0.8518 (pp20) REVERT: P 80 GLN cc_start: 0.9288 (mm-40) cc_final: 0.8965 (mm-40) REVERT: P 87 GLN cc_start: 0.9095 (mt0) cc_final: 0.8770 (mt0) REVERT: P 95 GLU cc_start: 0.8816 (mp0) cc_final: 0.8414 (mp0) REVERT: P 104 GLU cc_start: 0.9327 (tp30) cc_final: 0.9111 (tp30) REVERT: P 109 GLN cc_start: 0.8505 (tp-100) cc_final: 0.8261 (tp40) REVERT: P 121 ARG cc_start: 0.9019 (tpp-160) cc_final: 0.8782 (tpp80) REVERT: P 123 ASP cc_start: 0.9063 (OUTLIER) cc_final: 0.8819 (t70) REVERT: P 138 GLU cc_start: 0.8898 (mm-30) cc_final: 0.8494 (tp30) REVERT: P 176 GLU cc_start: 0.9183 (tm-30) cc_final: 0.8929 (tm-30) REVERT: Q 58 GLU cc_start: 0.6765 (mm-30) cc_final: 0.6486 (mm-30) REVERT: Q 61 GLU cc_start: 0.8261 (mt-10) cc_final: 0.7960 (mt-10) REVERT: Q 68 GLU cc_start: 0.9005 (OUTLIER) cc_final: 0.8468 (pp20) REVERT: Q 80 GLN cc_start: 0.9291 (mm-40) cc_final: 0.8983 (mm-40) REVERT: Q 87 GLN cc_start: 0.9216 (mt0) cc_final: 0.8902 (mt0) REVERT: Q 95 GLU cc_start: 0.8981 (mt-10) cc_final: 0.8779 (mp0) REVERT: Q 121 ARG cc_start: 0.9033 (tpp-160) cc_final: 0.8672 (tpp80) REVERT: Q 176 GLU cc_start: 0.9301 (tm-30) cc_final: 0.8832 (tm-30) REVERT: R 12 GLU cc_start: 0.8944 (mp0) cc_final: 0.8633 (mp0) REVERT: R 31 TYR cc_start: 0.9162 (m-10) cc_final: 0.8902 (m-10) REVERT: R 46 GLU cc_start: 0.8719 (pp20) cc_final: 0.8377 (pp20) REVERT: R 58 GLU cc_start: 0.6513 (mm-30) cc_final: 0.6247 (mm-30) REVERT: R 61 GLU cc_start: 0.8242 (mt-10) cc_final: 0.7910 (mt-10) REVERT: R 68 GLU cc_start: 0.8879 (pt0) cc_final: 0.8519 (pp20) REVERT: R 80 GLN cc_start: 0.9280 (mm-40) cc_final: 0.8975 (mm-40) REVERT: R 87 GLN cc_start: 0.9268 (mt0) cc_final: 0.8943 (mt0) REVERT: R 104 GLU cc_start: 0.9308 (tp30) cc_final: 0.9091 (tp30) REVERT: R 137 LYS cc_start: 0.9087 (mtpm) cc_final: 0.8832 (mttt) REVERT: R 138 GLU cc_start: 0.8967 (mm-30) cc_final: 0.8603 (tp30) REVERT: R 176 GLU cc_start: 0.9271 (tm-30) cc_final: 0.8750 (tm-30) REVERT: S 8 ASN cc_start: 0.9170 (t0) cc_final: 0.8927 (t0) REVERT: S 68 GLU cc_start: 0.9010 (OUTLIER) cc_final: 0.8503 (pp20) REVERT: S 80 GLN cc_start: 0.9320 (mm-40) cc_final: 0.9060 (mm-40) REVERT: S 95 GLU cc_start: 0.9039 (OUTLIER) cc_final: 0.8549 (mp0) REVERT: S 109 GLN cc_start: 0.8879 (tp40) cc_final: 0.8610 (tp40) REVERT: S 119 SER cc_start: 0.8864 (m) cc_final: 0.8600 (t) REVERT: S 140 LYS cc_start: 0.9283 (OUTLIER) cc_final: 0.9036 (mmtm) REVERT: T 8 ASN cc_start: 0.9181 (t0) cc_final: 0.8919 (t0) REVERT: T 68 GLU cc_start: 0.8992 (OUTLIER) cc_final: 0.8463 (pp20) REVERT: T 80 GLN cc_start: 0.9328 (mm-40) cc_final: 0.9083 (mm-40) REVERT: T 87 GLN cc_start: 0.9493 (pt0) cc_final: 0.9243 (pt0) REVERT: T 95 GLU cc_start: 0.9051 (mt-10) cc_final: 0.8799 (mp0) REVERT: T 109 GLN cc_start: 0.8806 (tp40) cc_final: 0.8175 (tp40) REVERT: T 113 ASP cc_start: 0.8892 (m-30) cc_final: 0.8537 (m-30) REVERT: T 119 SER cc_start: 0.8989 (m) cc_final: 0.8733 (t) REVERT: T 140 LYS cc_start: 0.9292 (OUTLIER) cc_final: 0.9030 (mmtm) REVERT: U 12 GLU cc_start: 0.8951 (mp0) cc_final: 0.8685 (mp0) REVERT: U 26 ARG cc_start: 0.8988 (ttt-90) cc_final: 0.8688 (ttt-90) REVERT: U 58 GLU cc_start: 0.6688 (mm-30) cc_final: 0.6397 (mm-30) REVERT: U 61 GLU cc_start: 0.8536 (mt-10) cc_final: 0.8179 (mt-10) REVERT: U 68 GLU cc_start: 0.8905 (OUTLIER) cc_final: 0.8370 (pp20) REVERT: U 80 GLN cc_start: 0.9303 (mm-40) cc_final: 0.8980 (mm-40) REVERT: U 95 GLU cc_start: 0.8858 (mp0) cc_final: 0.8404 (mp0) REVERT: U 109 GLN cc_start: 0.8904 (tp40) cc_final: 0.8503 (tp40) REVERT: U 176 GLU cc_start: 0.9326 (tm-30) cc_final: 0.8853 (tm-30) REVERT: V 58 GLU cc_start: 0.6683 (mm-30) cc_final: 0.6422 (mm-30) REVERT: V 61 GLU cc_start: 0.8431 (mt-10) cc_final: 0.8057 (mt-10) REVERT: V 68 GLU cc_start: 0.9017 (OUTLIER) cc_final: 0.8458 (pp20) REVERT: V 80 GLN cc_start: 0.9276 (mm-40) cc_final: 0.8948 (mm-40) REVERT: V 87 GLN cc_start: 0.9290 (mt0) cc_final: 0.8950 (mt0) REVERT: V 95 GLU cc_start: 0.8967 (mt-10) cc_final: 0.8745 (mp0) REVERT: V 176 GLU cc_start: 0.9295 (tm-30) cc_final: 0.8812 (tm-30) REVERT: W 46 GLU cc_start: 0.8778 (pp20) cc_final: 0.8372 (pp20) REVERT: W 58 GLU cc_start: 0.6945 (mm-30) cc_final: 0.6688 (mm-30) REVERT: W 61 GLU cc_start: 0.8242 (mt-10) cc_final: 0.7963 (mt-10) REVERT: W 80 GLN cc_start: 0.9270 (mm-40) cc_final: 0.8933 (mm-40) REVERT: W 87 GLN cc_start: 0.9290 (mt0) cc_final: 0.8967 (mt0) REVERT: W 95 GLU cc_start: 0.8874 (mp0) cc_final: 0.8330 (mp0) REVERT: W 109 GLN cc_start: 0.8904 (tp40) cc_final: 0.8411 (tp40) REVERT: W 121 ARG cc_start: 0.8977 (tpp-160) cc_final: 0.8708 (tpp80) REVERT: W 176 GLU cc_start: 0.9283 (tm-30) cc_final: 0.8761 (tm-30) REVERT: W 181 LYS cc_start: 0.8700 (tptp) cc_final: 0.8414 (tptp) REVERT: B 12 GLU cc_start: 0.9177 (mp0) cc_final: 0.8765 (mp0) REVERT: B 46 GLU cc_start: 0.8741 (pp20) cc_final: 0.8481 (pp20) REVERT: B 58 GLU cc_start: 0.6666 (mm-30) cc_final: 0.6366 (mm-30) REVERT: B 61 GLU cc_start: 0.8614 (mt-10) cc_final: 0.8221 (mt-10) REVERT: B 80 GLN cc_start: 0.9285 (mm-40) cc_final: 0.8962 (mm-40) REVERT: B 95 GLU cc_start: 0.8829 (OUTLIER) cc_final: 0.8378 (pm20) REVERT: B 103 MET cc_start: 0.9197 (ttm) cc_final: 0.8903 (ttm) REVERT: B 109 GLN cc_start: 0.8811 (tp40) cc_final: 0.8324 (tp40) REVERT: B 140 LYS cc_start: 0.9241 (mmmm) cc_final: 0.9033 (mmtm) REVERT: B 176 GLU cc_start: 0.9378 (tm-30) cc_final: 0.8919 (tm-30) REVERT: D 8 ASN cc_start: 0.9169 (t0) cc_final: 0.8829 (t0) REVERT: D 26 ARG cc_start: 0.8968 (ttt-90) cc_final: 0.8629 (ttt-90) REVERT: D 58 GLU cc_start: 0.6621 (mm-30) cc_final: 0.6390 (mm-30) REVERT: D 61 GLU cc_start: 0.8536 (mt-10) cc_final: 0.8204 (mt-10) REVERT: D 68 GLU cc_start: 0.9022 (OUTLIER) cc_final: 0.8511 (pp20) REVERT: D 80 GLN cc_start: 0.9291 (mm-40) cc_final: 0.8985 (mm-40) REVERT: D 87 GLN cc_start: 0.9097 (mt0) cc_final: 0.8798 (mt0) REVERT: D 95 GLU cc_start: 0.8910 (mp0) cc_final: 0.8447 (mp0) REVERT: D 109 GLN cc_start: 0.8934 (tp40) cc_final: 0.8583 (tp40) REVERT: D 121 ARG cc_start: 0.9073 (tpp-160) cc_final: 0.8718 (tpp80) REVERT: D 176 GLU cc_start: 0.9304 (tm-30) cc_final: 0.8658 (tm-30) REVERT: F 26 ARG cc_start: 0.9004 (ttt-90) cc_final: 0.8607 (ttt-90) REVERT: F 31 TYR cc_start: 0.9011 (m-10) cc_final: 0.8747 (m-10) REVERT: F 58 GLU cc_start: 0.6663 (mm-30) cc_final: 0.6369 (mm-30) REVERT: F 61 GLU cc_start: 0.8483 (mt-10) cc_final: 0.8051 (mt-10) REVERT: F 80 GLN cc_start: 0.9277 (mm-40) cc_final: 0.8937 (mm-40) REVERT: F 87 GLN cc_start: 0.9160 (mt0) cc_final: 0.8848 (mt0) REVERT: F 95 GLU cc_start: 0.8859 (mp0) cc_final: 0.8355 (mp0) REVERT: F 103 MET cc_start: 0.9222 (ttm) cc_final: 0.8927 (ttm) REVERT: F 104 GLU cc_start: 0.9324 (tp30) cc_final: 0.9113 (tp30) REVERT: F 121 ARG cc_start: 0.8987 (tpp-160) cc_final: 0.8566 (tpp80) REVERT: F 176 GLU cc_start: 0.9200 (tm-30) cc_final: 0.8831 (tm-30) outliers start: 126 outliers final: 66 residues processed: 1506 average time/residue: 0.7889 time to fit residues: 1385.9398 Evaluate side-chains 1536 residues out of total 3600 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 88 poor density : 1448 time to evaluate : 1.326 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain Z residue 68 GLU Chi-restraints excluded: chain Z residue 78 LEU Chi-restraints excluded: chain Z residue 119 SER Chi-restraints excluded: chain A residue 68 GLU Chi-restraints excluded: chain A residue 78 LEU Chi-restraints excluded: chain A residue 119 SER Chi-restraints excluded: chain A residue 123 ASP Chi-restraints excluded: chain C residue 68 GLU Chi-restraints excluded: chain C residue 78 LEU Chi-restraints excluded: chain C residue 119 SER Chi-restraints excluded: chain C residue 138 GLU Chi-restraints excluded: chain E residue 78 LEU Chi-restraints excluded: chain E residue 119 SER Chi-restraints excluded: chain G residue 68 GLU Chi-restraints excluded: chain G residue 119 SER Chi-restraints excluded: chain H residue 68 GLU Chi-restraints excluded: chain H residue 78 LEU Chi-restraints excluded: chain H residue 94 GLN Chi-restraints excluded: chain H residue 119 SER Chi-restraints excluded: chain H residue 123 ASP Chi-restraints excluded: chain H residue 127 CYS Chi-restraints excluded: chain I residue 33 SER Chi-restraints excluded: chain I residue 68 GLU Chi-restraints excluded: chain I residue 78 LEU Chi-restraints excluded: chain I residue 86 SER Chi-restraints excluded: chain I residue 119 SER Chi-restraints excluded: chain J residue 68 GLU Chi-restraints excluded: chain J residue 78 LEU Chi-restraints excluded: chain J residue 95 GLU Chi-restraints excluded: chain J residue 119 SER Chi-restraints excluded: chain J residue 123 ASP Chi-restraints excluded: chain J residue 138 GLU Chi-restraints excluded: chain K residue 68 GLU Chi-restraints excluded: chain K residue 78 LEU Chi-restraints excluded: chain K residue 119 SER Chi-restraints excluded: chain L residue 68 GLU Chi-restraints excluded: chain L residue 78 LEU Chi-restraints excluded: chain L residue 94 GLN Chi-restraints excluded: chain L residue 119 SER Chi-restraints excluded: chain M residue 78 LEU Chi-restraints excluded: chain M residue 119 SER Chi-restraints excluded: chain M residue 123 ASP Chi-restraints excluded: chain M residue 140 LYS Chi-restraints excluded: chain M residue 190 GLN Chi-restraints excluded: chain N residue 68 GLU Chi-restraints excluded: chain N residue 140 LYS Chi-restraints excluded: chain N residue 174 LEU Chi-restraints excluded: chain O residue 140 LYS Chi-restraints excluded: chain P residue 123 ASP Chi-restraints excluded: chain Q residue 68 GLU Chi-restraints excluded: chain Q residue 119 SER Chi-restraints excluded: chain R residue 78 LEU Chi-restraints excluded: chain R residue 119 SER Chi-restraints excluded: chain R residue 127 CYS Chi-restraints excluded: chain S residue 68 GLU Chi-restraints excluded: chain S residue 78 LEU Chi-restraints excluded: chain S residue 95 GLU Chi-restraints excluded: chain S residue 128 ASP Chi-restraints excluded: chain S residue 140 LYS Chi-restraints excluded: chain T residue 68 GLU Chi-restraints excluded: chain T residue 140 LYS Chi-restraints excluded: chain U residue 2 THR Chi-restraints excluded: chain U residue 68 GLU Chi-restraints excluded: chain U residue 78 LEU Chi-restraints excluded: chain U residue 119 SER Chi-restraints excluded: chain U residue 190 GLN Chi-restraints excluded: chain V residue 68 GLU Chi-restraints excluded: chain V residue 78 LEU Chi-restraints excluded: chain V residue 86 SER Chi-restraints excluded: chain V residue 119 SER Chi-restraints excluded: chain W residue 68 GLU Chi-restraints excluded: chain W residue 86 SER Chi-restraints excluded: chain W residue 94 GLN Chi-restraints excluded: chain W residue 119 SER Chi-restraints excluded: chain W residue 138 GLU Chi-restraints excluded: chain B residue 68 GLU Chi-restraints excluded: chain B residue 78 LEU Chi-restraints excluded: chain B residue 95 GLU Chi-restraints excluded: chain B residue 119 SER Chi-restraints excluded: chain B residue 127 CYS Chi-restraints excluded: chain D residue 68 GLU Chi-restraints excluded: chain D residue 78 LEU Chi-restraints excluded: chain D residue 119 SER Chi-restraints excluded: chain F residue 68 GLU Chi-restraints excluded: chain F residue 78 LEU Chi-restraints excluded: chain F residue 86 SER Chi-restraints excluded: chain F residue 119 SER Chi-restraints excluded: chain F residue 127 CYS Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 408 random chunks: chunk 208 optimal weight: 0.9990 chunk 98 optimal weight: 2.9990 chunk 31 optimal weight: 0.9990 chunk 132 optimal weight: 1.9990 chunk 275 optimal weight: 6.9990 chunk 99 optimal weight: 0.8980 chunk 5 optimal weight: 1.9990 chunk 318 optimal weight: 0.0010 chunk 11 optimal weight: 7.9990 chunk 83 optimal weight: 1.9990 chunk 191 optimal weight: 10.0000 overall best weight: 0.9792 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: Z 94 GLN A 94 GLN C 94 GLN E 83 GLN E 94 GLN ** G 4 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 80 GLN ** H 4 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 94 GLN I 4 GLN I 94 GLN J 94 GLN L 94 GLN ** M 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 190 GLN ** P 4 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 4 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 94 GLN ** R 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 94 GLN S 108 ASN ** U 4 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 94 GLN W 94 GLN B 94 GLN ** D 4 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 94 GLN F 4 GLN F 94 GLN Total number of N/Q/H flips: 21 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3281 r_free = 0.3281 target = 0.090499 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 33)----------------| | r_work = 0.3075 r_free = 0.3075 target = 0.078461 restraints weight = 68119.418| |-----------------------------------------------------------------------------| r_work (start): 0.3074 rms_B_bonded: 3.12 r_work: 0.2891 rms_B_bonded: 3.82 restraints_weight: 0.5000 r_work (final): 0.2891 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.2900 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.2900 r_free = 0.2900 target_work(ls_wunit_k1) = 0.070 | | occupancies: max = 1.00 min = 0.00 number of occupancies < 0.1: 6 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.2901 r_free = 0.2901 target_work(ls_wunit_k1) = 0.070 | | occupancies: max = 1.00 min = 0.00 number of occupancies < 0.1: 11 | |-----------------------------------------------------------------------------| r_final: 0.2901 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8343 moved from start: 0.4169 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.038 34944 Z= 0.132 Angle : 0.587 8.003 46944 Z= 0.317 Chirality : 0.035 0.117 5040 Planarity : 0.003 0.054 6240 Dihedral : 3.766 13.350 4656 Min Nonbonded Distance : 2.332 Molprobity Statistics. All-atom Clashscore : 6.13 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.17 % Favored : 98.83 % Rotamer: Outliers : 3.44 % Allowed : 32.50 % Favored : 64.06 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: 3.79 (0.13), residues: 4176 helix: 3.14 (0.09), residues: 3432 sheet: None (None), residues: 0 loop : -0.81 (0.22), residues: 744 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.012 0.000 ARG A 19 TYR 0.017 0.001 TYR N 173 PHE 0.006 0.001 PHE O 36 TRP 0.004 0.000 TRP S 90 HIS 0.002 0.000 HIS E 125 Details of bonding type rmsd covalent geometry : bond 0.00313 (34944) covalent geometry : angle 0.58672 (46944) hydrogen bonds : bond 0.02863 ( 2664) hydrogen bonds : angle 3.14841 ( 7992) *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 8352 Ramachandran restraints generated. 4176 Oldfield, 0 Emsley, 4176 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 8352 Ramachandran restraints generated. 4176 Oldfield, 0 Emsley, 4176 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1590 residues out of total 3600 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 124 poor density : 1466 time to evaluate : 1.374 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: Z 8 ASN cc_start: 0.9142 (t0) cc_final: 0.8808 (t0) REVERT: Z 12 GLU cc_start: 0.9111 (mp0) cc_final: 0.8624 (mp0) REVERT: Z 61 GLU cc_start: 0.8266 (mt-10) cc_final: 0.8038 (mt-10) REVERT: Z 68 GLU cc_start: 0.8961 (OUTLIER) cc_final: 0.8470 (pp20) REVERT: Z 80 GLN cc_start: 0.9302 (mm-40) cc_final: 0.9090 (mm-40) REVERT: Z 87 GLN cc_start: 0.9241 (mt0) cc_final: 0.8919 (mt0) REVERT: Z 95 GLU cc_start: 0.8780 (mp0) cc_final: 0.8379 (pm20) REVERT: Z 121 ARG cc_start: 0.8871 (tpp-160) cc_final: 0.8418 (tpp80) REVERT: Z 145 MET cc_start: 0.8850 (mtp) cc_final: 0.8327 (mtm) REVERT: Z 176 GLU cc_start: 0.9313 (tm-30) cc_final: 0.8844 (tm-30) REVERT: A 12 GLU cc_start: 0.8976 (mp0) cc_final: 0.8580 (mp0) REVERT: A 26 ARG cc_start: 0.8928 (ttt-90) cc_final: 0.8590 (ttt-90) REVERT: A 58 GLU cc_start: 0.6723 (mm-30) cc_final: 0.6414 (mm-30) REVERT: A 61 GLU cc_start: 0.8614 (mt-10) cc_final: 0.8226 (mt-10) REVERT: A 80 GLN cc_start: 0.9313 (mm-40) cc_final: 0.8990 (mm-40) REVERT: A 95 GLU cc_start: 0.8880 (mp0) cc_final: 0.8347 (mp0) REVERT: A 109 GLN cc_start: 0.8870 (tp40) cc_final: 0.8359 (tp40) REVERT: A 121 ARG cc_start: 0.9090 (tpp-160) cc_final: 0.8731 (tpp80) REVERT: A 140 LYS cc_start: 0.9335 (tppp) cc_final: 0.9123 (mmtp) REVERT: A 176 GLU cc_start: 0.9298 (tm-30) cc_final: 0.8839 (tm-30) REVERT: C 58 GLU cc_start: 0.6695 (mm-30) cc_final: 0.6458 (mm-30) REVERT: C 61 GLU cc_start: 0.8315 (mt-10) cc_final: 0.8054 (mt-10) REVERT: C 80 GLN cc_start: 0.9290 (mm-40) cc_final: 0.8970 (mm-40) REVERT: C 87 GLN cc_start: 0.9204 (mt0) cc_final: 0.8861 (mt0) REVERT: C 95 GLU cc_start: 0.8910 (mp0) cc_final: 0.8424 (mp0) REVERT: C 176 GLU cc_start: 0.9321 (tm-30) cc_final: 0.8863 (tm-30) REVERT: E 12 GLU cc_start: 0.8979 (mp0) cc_final: 0.8616 (mp0) REVERT: E 58 GLU cc_start: 0.6637 (mm-30) cc_final: 0.6392 (mm-30) REVERT: E 61 GLU cc_start: 0.8430 (mt-10) cc_final: 0.8104 (mt-10) REVERT: E 68 GLU cc_start: 0.8985 (pt0) cc_final: 0.8487 (pp20) REVERT: E 87 GLN cc_start: 0.9271 (mt0) cc_final: 0.8940 (mt0) REVERT: E 121 ARG cc_start: 0.8836 (tpp-160) cc_final: 0.8564 (tpp80) REVERT: E 176 GLU cc_start: 0.9286 (tm-30) cc_final: 0.8827 (tm-30) REVERT: G 68 GLU cc_start: 0.8949 (OUTLIER) cc_final: 0.8445 (pp20) REVERT: G 87 GLN cc_start: 0.9328 (mt0) cc_final: 0.8936 (mt0) REVERT: G 88 ASP cc_start: 0.9209 (m-30) cc_final: 0.8883 (m-30) REVERT: G 95 GLU cc_start: 0.8989 (mt-10) cc_final: 0.8776 (mp0) REVERT: G 176 GLU cc_start: 0.9254 (tm-30) cc_final: 0.8963 (tm-30) REVERT: H 12 GLU cc_start: 0.8964 (mp0) cc_final: 0.8574 (mp0) REVERT: H 58 GLU cc_start: 0.6611 (mm-30) cc_final: 0.6366 (mm-30) REVERT: H 61 GLU cc_start: 0.8460 (mt-10) cc_final: 0.8010 (mt-10) REVERT: H 80 GLN cc_start: 0.9286 (mm-40) cc_final: 0.9058 (mm-40) REVERT: H 87 GLN cc_start: 0.9121 (mt0) cc_final: 0.8793 (mt0) REVERT: H 95 GLU cc_start: 0.8907 (mp0) cc_final: 0.8458 (mp0) REVERT: H 121 ARG cc_start: 0.8957 (tpp-160) cc_final: 0.8576 (tpp80) REVERT: H 123 ASP cc_start: 0.9107 (OUTLIER) cc_final: 0.8855 (t70) REVERT: H 176 GLU cc_start: 0.9323 (tm-30) cc_final: 0.8880 (tm-30) REVERT: I 9 TYR cc_start: 0.9144 (t80) cc_final: 0.8882 (t80) REVERT: I 12 GLU cc_start: 0.8922 (mp0) cc_final: 0.8534 (mp0) REVERT: I 26 ARG cc_start: 0.9003 (ttt-90) cc_final: 0.8646 (ttt-90) REVERT: I 58 GLU cc_start: 0.6687 (mm-30) cc_final: 0.6375 (mm-30) REVERT: I 61 GLU cc_start: 0.8465 (mt-10) cc_final: 0.8053 (mt-10) REVERT: I 80 GLN cc_start: 0.9290 (mm-40) cc_final: 0.8972 (mm-40) REVERT: I 87 GLN cc_start: 0.9199 (mt0) cc_final: 0.8876 (mt0) REVERT: I 95 GLU cc_start: 0.8909 (mp0) cc_final: 0.8369 (mp0) REVERT: I 121 ARG cc_start: 0.8966 (tpp-160) cc_final: 0.8585 (tpp80) REVERT: I 145 MET cc_start: 0.8895 (mtp) cc_final: 0.8541 (mtm) REVERT: I 176 GLU cc_start: 0.9296 (tm-30) cc_final: 0.8829 (tm-30) REVERT: J 31 TYR cc_start: 0.9008 (m-10) cc_final: 0.8669 (m-10) REVERT: J 46 GLU cc_start: 0.8832 (pp20) cc_final: 0.8541 (pp20) REVERT: J 58 GLU cc_start: 0.6661 (mm-30) cc_final: 0.6396 (mm-30) REVERT: J 61 GLU cc_start: 0.8503 (mt-10) cc_final: 0.8069 (mt-10) REVERT: J 80 GLN cc_start: 0.9321 (mm-40) cc_final: 0.9067 (mm-40) REVERT: J 87 GLN cc_start: 0.9222 (mt0) cc_final: 0.8889 (mt0) REVERT: J 95 GLU cc_start: 0.8793 (OUTLIER) cc_final: 0.8385 (pm20) REVERT: J 97 MET cc_start: 0.8853 (mmt) cc_final: 0.8556 (mtp) REVERT: J 103 MET cc_start: 0.9143 (ttm) cc_final: 0.8927 (ttm) REVERT: J 121 ARG cc_start: 0.9113 (tpp-160) cc_final: 0.8785 (tpp80) REVERT: J 123 ASP cc_start: 0.9119 (OUTLIER) cc_final: 0.8870 (t70) REVERT: J 176 GLU cc_start: 0.9275 (tm-30) cc_final: 0.8794 (tm-30) REVERT: K 8 ASN cc_start: 0.9186 (t0) cc_final: 0.8819 (t0) REVERT: K 58 GLU cc_start: 0.6665 (mm-30) cc_final: 0.6416 (mm-30) REVERT: K 61 GLU cc_start: 0.8299 (mt-10) cc_final: 0.8052 (mt-10) REVERT: K 68 GLU cc_start: 0.8990 (OUTLIER) cc_final: 0.8431 (pp20) REVERT: K 80 GLN cc_start: 0.9300 (mm-40) cc_final: 0.8972 (mm-40) REVERT: K 87 GLN cc_start: 0.9153 (mt0) cc_final: 0.8817 (mt0) REVERT: K 95 GLU cc_start: 0.8970 (mt-10) cc_final: 0.8763 (mp0) REVERT: K 97 MET cc_start: 0.8836 (mmt) cc_final: 0.8618 (mtp) REVERT: K 176 GLU cc_start: 0.9293 (tm-30) cc_final: 0.8831 (tm-30) REVERT: L 8 ASN cc_start: 0.9207 (t0) cc_final: 0.9001 (t0) REVERT: L 26 ARG cc_start: 0.8997 (ttt-90) cc_final: 0.8663 (ttt-90) REVERT: L 46 GLU cc_start: 0.8733 (pp20) cc_final: 0.8487 (pp20) REVERT: L 80 GLN cc_start: 0.9284 (mm-40) cc_final: 0.8952 (mm-40) REVERT: L 87 GLN cc_start: 0.9105 (mt0) cc_final: 0.8818 (mt0) REVERT: L 95 GLU cc_start: 0.8912 (mp0) cc_final: 0.8501 (mp0) REVERT: L 97 MET cc_start: 0.8910 (mmt) cc_final: 0.8660 (mtp) REVERT: L 121 ARG cc_start: 0.9016 (tpp-160) cc_final: 0.8645 (tpp80) REVERT: L 176 GLU cc_start: 0.9300 (tm-30) cc_final: 0.8817 (tm-30) REVERT: M 26 ARG cc_start: 0.8953 (ttt-90) cc_final: 0.8601 (ttt-90) REVERT: M 31 TYR cc_start: 0.9059 (m-10) cc_final: 0.8808 (m-10) REVERT: M 58 GLU cc_start: 0.6713 (mm-30) cc_final: 0.6489 (mm-30) REVERT: M 61 GLU cc_start: 0.8587 (mt-10) cc_final: 0.8244 (mt-10) REVERT: M 68 GLU cc_start: 0.8909 (pt0) cc_final: 0.8508 (pp20) REVERT: M 80 GLN cc_start: 0.9312 (mm-40) cc_final: 0.9001 (mm-40) REVERT: M 87 GLN cc_start: 0.9146 (mt0) cc_final: 0.8828 (mt0) REVERT: M 95 GLU cc_start: 0.8862 (mp0) cc_final: 0.8416 (mp0) REVERT: M 103 MET cc_start: 0.9177 (ttm) cc_final: 0.8871 (ttm) REVERT: M 109 GLN cc_start: 0.8645 (mm-40) cc_final: 0.8206 (tp40) REVERT: M 121 ARG cc_start: 0.8990 (tpp-160) cc_final: 0.8711 (tpp80) REVERT: M 140 LYS cc_start: 0.9293 (OUTLIER) cc_final: 0.9057 (mmtp) REVERT: M 176 GLU cc_start: 0.9301 (tm-30) cc_final: 0.8848 (tm-30) REVERT: M 185 ASP cc_start: 0.8575 (m-30) cc_final: 0.8242 (m-30) REVERT: N 8 ASN cc_start: 0.9194 (t0) cc_final: 0.8832 (t0) REVERT: N 46 GLU cc_start: 0.8506 (tm-30) cc_final: 0.8275 (tm-30) REVERT: N 80 GLN cc_start: 0.9338 (mm-40) cc_final: 0.9114 (mm-40) REVERT: N 95 GLU cc_start: 0.9045 (mt-10) cc_final: 0.8770 (mp0) REVERT: N 119 SER cc_start: 0.8855 (m) cc_final: 0.8590 (t) REVERT: N 140 LYS cc_start: 0.9300 (OUTLIER) cc_final: 0.9054 (mmtm) REVERT: O 3 SER cc_start: 0.9058 (t) cc_final: 0.8814 (t) REVERT: O 10 SER cc_start: 0.8725 (p) cc_final: 0.8240 (p) REVERT: O 26 ARG cc_start: 0.8975 (ttt-90) cc_final: 0.8702 (ttt-90) REVERT: O 80 GLN cc_start: 0.9312 (mm-40) cc_final: 0.9056 (mm-40) REVERT: O 87 GLN cc_start: 0.9431 (pt0) cc_final: 0.9027 (pt0) REVERT: O 95 GLU cc_start: 0.9180 (mt-10) cc_final: 0.8787 (mp0) REVERT: O 97 MET cc_start: 0.8894 (mmt) cc_final: 0.8649 (mtp) REVERT: O 109 GLN cc_start: 0.8861 (tp40) cc_final: 0.8303 (tp40) REVERT: O 113 ASP cc_start: 0.8898 (m-30) cc_final: 0.8557 (m-30) REVERT: O 119 SER cc_start: 0.8844 (m) cc_final: 0.8412 (p) REVERT: O 140 LYS cc_start: 0.9298 (OUTLIER) cc_final: 0.9040 (mmtm) REVERT: P 26 ARG cc_start: 0.8981 (ttt-90) cc_final: 0.8646 (ttt-90) REVERT: P 58 GLU cc_start: 0.6550 (mm-30) cc_final: 0.6284 (mm-30) REVERT: P 61 GLU cc_start: 0.8302 (mt-10) cc_final: 0.8062 (mt-10) REVERT: P 68 GLU cc_start: 0.8876 (pt0) cc_final: 0.8518 (pp20) REVERT: P 80 GLN cc_start: 0.9304 (mm-40) cc_final: 0.8982 (mm-40) REVERT: P 87 GLN cc_start: 0.9150 (mt0) cc_final: 0.8837 (mt0) REVERT: P 95 GLU cc_start: 0.8842 (mp0) cc_final: 0.8429 (mp0) REVERT: P 109 GLN cc_start: 0.8512 (tp-100) cc_final: 0.8266 (tp40) REVERT: P 121 ARG cc_start: 0.8963 (tpp-160) cc_final: 0.8722 (tpp80) REVERT: P 176 GLU cc_start: 0.9183 (tm-30) cc_final: 0.8939 (tm-30) REVERT: Q 58 GLU cc_start: 0.6701 (mm-30) cc_final: 0.6396 (mm-30) REVERT: Q 61 GLU cc_start: 0.8240 (mt-10) cc_final: 0.7951 (mt-10) REVERT: Q 68 GLU cc_start: 0.9009 (OUTLIER) cc_final: 0.8473 (pp20) REVERT: Q 80 GLN cc_start: 0.9321 (mm-40) cc_final: 0.9063 (mm-40) REVERT: Q 87 GLN cc_start: 0.9178 (mt0) cc_final: 0.8868 (mt0) REVERT: Q 95 GLU cc_start: 0.8974 (mt-10) cc_final: 0.8769 (mp0) REVERT: Q 121 ARG cc_start: 0.8998 (tpp-160) cc_final: 0.8665 (tpp80) REVERT: Q 176 GLU cc_start: 0.9296 (tm-30) cc_final: 0.8836 (tm-30) REVERT: R 12 GLU cc_start: 0.8933 (mp0) cc_final: 0.8541 (mp0) REVERT: R 46 GLU cc_start: 0.8689 (pp20) cc_final: 0.8420 (pp20) REVERT: R 58 GLU cc_start: 0.6734 (mm-30) cc_final: 0.6438 (mm-30) REVERT: R 61 GLU cc_start: 0.8228 (mt-10) cc_final: 0.7917 (mt-10) REVERT: R 68 GLU cc_start: 0.8880 (pt0) cc_final: 0.8528 (pp20) REVERT: R 80 GLN cc_start: 0.9320 (mm-40) cc_final: 0.9065 (mm-40) REVERT: R 87 GLN cc_start: 0.9271 (mt0) cc_final: 0.8926 (mt0) REVERT: R 97 MET cc_start: 0.8559 (mmt) cc_final: 0.8351 (mtp) REVERT: R 104 GLU cc_start: 0.9318 (tp30) cc_final: 0.9097 (tp30) REVERT: R 121 ARG cc_start: 0.9078 (tpp-160) cc_final: 0.8834 (tpp80) REVERT: R 137 LYS cc_start: 0.9065 (mtpm) cc_final: 0.8825 (mttt) REVERT: R 176 GLU cc_start: 0.9272 (tm-30) cc_final: 0.8782 (tm-30) REVERT: S 8 ASN cc_start: 0.9235 (t0) cc_final: 0.8983 (t0) REVERT: S 80 GLN cc_start: 0.9326 (mm-40) cc_final: 0.9067 (mm-40) REVERT: S 87 GLN cc_start: 0.9301 (pt0) cc_final: 0.8894 (pt0) REVERT: S 95 GLU cc_start: 0.9048 (OUTLIER) cc_final: 0.8561 (mp0) REVERT: S 109 GLN cc_start: 0.8793 (tp40) cc_final: 0.8309 (tp40) REVERT: S 119 SER cc_start: 0.8870 (m) cc_final: 0.8459 (p) REVERT: S 140 LYS cc_start: 0.9301 (OUTLIER) cc_final: 0.9061 (mmtm) REVERT: T 8 ASN cc_start: 0.9209 (t0) cc_final: 0.8958 (t0) REVERT: T 68 GLU cc_start: 0.8991 (OUTLIER) cc_final: 0.8458 (pp20) REVERT: T 80 GLN cc_start: 0.9342 (mm-40) cc_final: 0.9114 (mm-40) REVERT: T 87 GLN cc_start: 0.9419 (pt0) cc_final: 0.9090 (pt0) REVERT: T 95 GLU cc_start: 0.9030 (mt-10) cc_final: 0.8799 (mp0) REVERT: T 109 GLN cc_start: 0.8845 (tp40) cc_final: 0.8265 (tp40) REVERT: T 113 ASP cc_start: 0.8896 (m-30) cc_final: 0.8545 (m-30) REVERT: T 119 SER cc_start: 0.8863 (m) cc_final: 0.8448 (p) REVERT: T 140 LYS cc_start: 0.9299 (OUTLIER) cc_final: 0.9044 (mmtm) REVERT: U 9 TYR cc_start: 0.9188 (t80) cc_final: 0.8927 (t80) REVERT: U 12 GLU cc_start: 0.8916 (mp0) cc_final: 0.8585 (mp0) REVERT: U 26 ARG cc_start: 0.9003 (ttt-90) cc_final: 0.8692 (ttt-90) REVERT: U 31 TYR cc_start: 0.9107 (m-10) cc_final: 0.8860 (m-10) REVERT: U 58 GLU cc_start: 0.6672 (mm-30) cc_final: 0.6339 (mm-30) REVERT: U 61 GLU cc_start: 0.8566 (mt-10) cc_final: 0.8156 (mt-10) REVERT: U 80 GLN cc_start: 0.9305 (mm-40) cc_final: 0.8976 (mm-40) REVERT: U 95 GLU cc_start: 0.8861 (mp0) cc_final: 0.8376 (mp0) REVERT: U 103 MET cc_start: 0.9189 (ttm) cc_final: 0.8893 (ttm) REVERT: U 109 GLN cc_start: 0.8894 (tp40) cc_final: 0.8494 (tp40) REVERT: U 121 ARG cc_start: 0.8987 (tpp-160) cc_final: 0.8769 (tpp80) REVERT: U 176 GLU cc_start: 0.9326 (tm-30) cc_final: 0.8864 (tm-30) REVERT: V 31 TYR cc_start: 0.9031 (m-10) cc_final: 0.8785 (m-10) REVERT: V 58 GLU cc_start: 0.6678 (mm-30) cc_final: 0.6397 (mm-30) REVERT: V 61 GLU cc_start: 0.8469 (mt-10) cc_final: 0.8094 (mt-10) REVERT: V 68 GLU cc_start: 0.8994 (OUTLIER) cc_final: 0.8448 (pp20) REVERT: V 80 GLN cc_start: 0.9291 (mm-40) cc_final: 0.8969 (mm-40) REVERT: V 87 GLN cc_start: 0.9278 (mt0) cc_final: 0.8951 (mt0) REVERT: V 95 GLU cc_start: 0.8989 (mt-10) cc_final: 0.8780 (mp0) REVERT: V 176 GLU cc_start: 0.9333 (tm-30) cc_final: 0.8885 (tm-30) REVERT: W 46 GLU cc_start: 0.8760 (pp20) cc_final: 0.8412 (pp20) REVERT: W 58 GLU cc_start: 0.6909 (mm-30) cc_final: 0.6648 (mm-30) REVERT: W 61 GLU cc_start: 0.8203 (mt-10) cc_final: 0.7904 (mt-10) REVERT: W 80 GLN cc_start: 0.9276 (mm-40) cc_final: 0.8938 (mm-40) REVERT: W 87 GLN cc_start: 0.9275 (mt0) cc_final: 0.8952 (mt0) REVERT: W 95 GLU cc_start: 0.8897 (mp0) cc_final: 0.8412 (mp0) REVERT: W 109 GLN cc_start: 0.8900 (tp40) cc_final: 0.8413 (tp40) REVERT: W 121 ARG cc_start: 0.9013 (tpp-160) cc_final: 0.8717 (tpp80) REVERT: W 176 GLU cc_start: 0.9273 (tm-30) cc_final: 0.8757 (tm-30) REVERT: B 12 GLU cc_start: 0.9184 (mp0) cc_final: 0.8763 (mp0) REVERT: B 31 TYR cc_start: 0.9140 (m-10) cc_final: 0.8886 (m-10) REVERT: B 46 GLU cc_start: 0.8736 (pp20) cc_final: 0.8481 (pp20) REVERT: B 58 GLU cc_start: 0.6663 (mm-30) cc_final: 0.6355 (mm-30) REVERT: B 61 GLU cc_start: 0.8629 (mt-10) cc_final: 0.8233 (mt-10) REVERT: B 80 GLN cc_start: 0.9295 (mm-40) cc_final: 0.8982 (mm-40) REVERT: B 87 GLN cc_start: 0.9132 (mt0) cc_final: 0.8774 (mt0) REVERT: B 95 GLU cc_start: 0.8798 (OUTLIER) cc_final: 0.8389 (pm20) REVERT: B 103 MET cc_start: 0.9167 (ttm) cc_final: 0.8891 (ttm) REVERT: B 109 GLN cc_start: 0.8819 (tp40) cc_final: 0.8336 (tp40) REVERT: B 176 GLU cc_start: 0.9311 (tm-30) cc_final: 0.8828 (tm-30) REVERT: D 8 ASN cc_start: 0.9199 (t0) cc_final: 0.8843 (t0) REVERT: D 26 ARG cc_start: 0.8964 (ttt-90) cc_final: 0.8620 (ttt-90) REVERT: D 31 TYR cc_start: 0.9002 (m-10) cc_final: 0.8747 (m-10) REVERT: D 58 GLU cc_start: 0.6587 (mm-30) cc_final: 0.6372 (mm-30) REVERT: D 61 GLU cc_start: 0.8304 (mt-10) cc_final: 0.8061 (mt-10) REVERT: D 80 GLN cc_start: 0.9303 (mm-40) cc_final: 0.8996 (mm-40) REVERT: D 87 GLN cc_start: 0.9113 (mt0) cc_final: 0.8796 (mt0) REVERT: D 95 GLU cc_start: 0.8931 (mp0) cc_final: 0.8470 (mp0) REVERT: D 103 MET cc_start: 0.9166 (ttm) cc_final: 0.8829 (ttm) REVERT: D 109 GLN cc_start: 0.8931 (tp40) cc_final: 0.8544 (tp40) REVERT: D 121 ARG cc_start: 0.9026 (tpp-160) cc_final: 0.8746 (tpp80) REVERT: D 176 GLU cc_start: 0.9192 (tm-30) cc_final: 0.8844 (tm-30) REVERT: F 26 ARG cc_start: 0.9017 (ttt-90) cc_final: 0.8648 (ttt-90) REVERT: F 31 TYR cc_start: 0.9023 (m-10) cc_final: 0.8821 (m-10) REVERT: F 58 GLU cc_start: 0.6649 (mm-30) cc_final: 0.6432 (mm-30) REVERT: F 61 GLU cc_start: 0.8515 (mt-10) cc_final: 0.8199 (mt-10) REVERT: F 68 GLU cc_start: 0.8980 (OUTLIER) cc_final: 0.8475 (pp20) REVERT: F 80 GLN cc_start: 0.9296 (mm-40) cc_final: 0.8959 (mm-40) REVERT: F 87 GLN cc_start: 0.9131 (mt0) cc_final: 0.8819 (mt0) REVERT: F 95 GLU cc_start: 0.8872 (mp0) cc_final: 0.8357 (mp0) REVERT: F 103 MET cc_start: 0.9218 (ttm) cc_final: 0.8898 (ttm) REVERT: F 121 ARG cc_start: 0.9014 (tpp-160) cc_final: 0.8629 (tpp80) REVERT: F 137 LYS cc_start: 0.9005 (mtpm) cc_final: 0.8781 (mtmm) REVERT: F 176 GLU cc_start: 0.9301 (tm-30) cc_final: 0.8747 (tm-30) outliers start: 124 outliers final: 74 residues processed: 1500 average time/residue: 0.7866 time to fit residues: 1377.5959 Evaluate side-chains 1526 residues out of total 3600 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 91 poor density : 1435 time to evaluate : 1.366 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain Z residue 68 GLU Chi-restraints excluded: chain Z residue 78 LEU Chi-restraints excluded: chain Z residue 119 SER Chi-restraints excluded: chain A residue 68 GLU Chi-restraints excluded: chain A residue 78 LEU Chi-restraints excluded: chain A residue 94 GLN Chi-restraints excluded: chain A residue 119 SER Chi-restraints excluded: chain C residue 68 GLU Chi-restraints excluded: chain C residue 78 LEU Chi-restraints excluded: chain C residue 86 SER Chi-restraints excluded: chain C residue 94 GLN Chi-restraints excluded: chain C residue 119 SER Chi-restraints excluded: chain E residue 78 LEU Chi-restraints excluded: chain E residue 119 SER Chi-restraints excluded: chain E residue 138 GLU Chi-restraints excluded: chain G residue 68 GLU Chi-restraints excluded: chain G residue 119 SER Chi-restraints excluded: chain H residue 68 GLU Chi-restraints excluded: chain H residue 78 LEU Chi-restraints excluded: chain H residue 94 GLN Chi-restraints excluded: chain H residue 119 SER Chi-restraints excluded: chain H residue 123 ASP Chi-restraints excluded: chain H residue 127 CYS Chi-restraints excluded: chain I residue 33 SER Chi-restraints excluded: chain I residue 68 GLU Chi-restraints excluded: chain I residue 78 LEU Chi-restraints excluded: chain I residue 86 SER Chi-restraints excluded: chain I residue 119 SER Chi-restraints excluded: chain J residue 68 GLU Chi-restraints excluded: chain J residue 78 LEU Chi-restraints excluded: chain J residue 94 GLN Chi-restraints excluded: chain J residue 95 GLU Chi-restraints excluded: chain J residue 119 SER Chi-restraints excluded: chain J residue 123 ASP Chi-restraints excluded: chain K residue 68 GLU Chi-restraints excluded: chain K residue 78 LEU Chi-restraints excluded: chain K residue 119 SER Chi-restraints excluded: chain L residue 68 GLU Chi-restraints excluded: chain L residue 78 LEU Chi-restraints excluded: chain L residue 94 GLN Chi-restraints excluded: chain L residue 119 SER Chi-restraints excluded: chain M residue 78 LEU Chi-restraints excluded: chain M residue 86 SER Chi-restraints excluded: chain M residue 119 SER Chi-restraints excluded: chain M residue 140 LYS Chi-restraints excluded: chain M residue 190 GLN Chi-restraints excluded: chain N residue 68 GLU Chi-restraints excluded: chain N residue 128 ASP Chi-restraints excluded: chain N residue 140 LYS Chi-restraints excluded: chain N residue 174 LEU Chi-restraints excluded: chain O residue 128 ASP Chi-restraints excluded: chain O residue 140 LYS Chi-restraints excluded: chain P residue 119 SER Chi-restraints excluded: chain Q residue 68 GLU Chi-restraints excluded: chain Q residue 78 LEU Chi-restraints excluded: chain Q residue 119 SER Chi-restraints excluded: chain R residue 78 LEU Chi-restraints excluded: chain R residue 119 SER Chi-restraints excluded: chain R residue 127 CYS Chi-restraints excluded: chain S residue 95 GLU Chi-restraints excluded: chain S residue 140 LYS Chi-restraints excluded: chain T residue 68 GLU Chi-restraints excluded: chain T residue 140 LYS Chi-restraints excluded: chain U residue 2 THR Chi-restraints excluded: chain U residue 68 GLU Chi-restraints excluded: chain U residue 78 LEU Chi-restraints excluded: chain U residue 119 SER Chi-restraints excluded: chain U residue 190 GLN Chi-restraints excluded: chain V residue 68 GLU Chi-restraints excluded: chain V residue 78 LEU Chi-restraints excluded: chain V residue 86 SER Chi-restraints excluded: chain V residue 119 SER Chi-restraints excluded: chain W residue 68 GLU Chi-restraints excluded: chain W residue 86 SER Chi-restraints excluded: chain W residue 94 GLN Chi-restraints excluded: chain W residue 119 SER Chi-restraints excluded: chain W residue 138 GLU Chi-restraints excluded: chain B residue 68 GLU Chi-restraints excluded: chain B residue 78 LEU Chi-restraints excluded: chain B residue 94 GLN Chi-restraints excluded: chain B residue 95 GLU Chi-restraints excluded: chain B residue 119 SER Chi-restraints excluded: chain B residue 127 CYS Chi-restraints excluded: chain D residue 68 GLU Chi-restraints excluded: chain D residue 78 LEU Chi-restraints excluded: chain D residue 119 SER Chi-restraints excluded: chain F residue 68 GLU Chi-restraints excluded: chain F residue 78 LEU Chi-restraints excluded: chain F residue 86 SER Chi-restraints excluded: chain F residue 119 SER Chi-restraints excluded: chain F residue 127 CYS Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 408 random chunks: chunk 267 optimal weight: 6.9990 chunk 48 optimal weight: 2.9990 chunk 342 optimal weight: 0.9990 chunk 378 optimal weight: 7.9990 chunk 60 optimal weight: 5.9990 chunk 144 optimal weight: 3.9990 chunk 177 optimal weight: 8.9990 chunk 346 optimal weight: 1.9990 chunk 404 optimal weight: 0.8980 chunk 326 optimal weight: 0.7980 chunk 99 optimal weight: 0.9980 overall best weight: 1.1384 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: Z 94 GLN A 4 GLN A 94 GLN C 94 GLN E 80 GLN ** E 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 4 GLN ** H 4 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 94 GLN ** I 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 94 GLN L 94 GLN ** M 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 190 GLN O 147 ASN ** P 4 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 94 GLN ** Q 4 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 94 GLN R 94 GLN S 94 GLN S 108 ASN T 147 ASN U 4 GLN ** U 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 94 GLN W 94 GLN B 83 GLN B 94 GLN ** D 4 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 4 GLN F 94 GLN Total number of N/Q/H flips: 24 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3281 r_free = 0.3281 target = 0.090571 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 30)----------------| | r_work = 0.3072 r_free = 0.3072 target = 0.078425 restraints weight = 67472.934| |-----------------------------------------------------------------------------| r_work (start): 0.3072 rms_B_bonded: 3.13 r_work: 0.2887 rms_B_bonded: 3.84 restraints_weight: 0.5000 r_work (final): 0.2887 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.2894 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.2894 r_free = 0.2894 target_work(ls_wunit_k1) = 0.070 | | occupancies: max = 1.00 min = 0.00 number of occupancies < 0.1: 11 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.2894 r_free = 0.2894 target_work(ls_wunit_k1) = 0.070 | | occupancies: max = 1.00 min = 0.00 number of occupancies < 0.1: 12 | |-----------------------------------------------------------------------------| r_final: 0.2894 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8345 moved from start: 0.4145 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.039 34944 Z= 0.139 Angle : 0.604 7.503 46944 Z= 0.326 Chirality : 0.035 0.118 5040 Planarity : 0.003 0.058 6240 Dihedral : 3.800 13.323 4656 Min Nonbonded Distance : 2.286 Molprobity Statistics. All-atom Clashscore : 6.44 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.36 % Favored : 98.64 % Rotamer: Outliers : 3.17 % Allowed : 33.00 % Favored : 63.83 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: 3.79 (0.13), residues: 4176 helix: 3.05 (0.09), residues: 3456 sheet: None (None), residues: 0 loop : -0.45 (0.22), residues: 720 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.012 0.000 ARG Z 19 TYR 0.016 0.001 TYR Z 31 PHE 0.006 0.001 PHE T 36 TRP 0.004 0.000 TRP S 90 HIS 0.002 0.000 HIS M 125 Details of bonding type rmsd covalent geometry : bond 0.00329 (34944) covalent geometry : angle 0.60431 (46944) hydrogen bonds : bond 0.02925 ( 2664) hydrogen bonds : angle 3.17760 ( 7992) ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 8352 Ramachandran restraints generated. 4176 Oldfield, 0 Emsley, 4176 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 8352 Ramachandran restraints generated. 4176 Oldfield, 0 Emsley, 4176 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1575 residues out of total 3600 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 114 poor density : 1461 time to evaluate : 1.354 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: Z 8 ASN cc_start: 0.9175 (t0) cc_final: 0.8825 (t0) REVERT: Z 12 GLU cc_start: 0.9107 (mp0) cc_final: 0.8628 (mp0) REVERT: Z 31 TYR cc_start: 0.9054 (m-10) cc_final: 0.8778 (m-10) REVERT: Z 61 GLU cc_start: 0.8291 (mt-10) cc_final: 0.8062 (mt-10) REVERT: Z 68 GLU cc_start: 0.8966 (OUTLIER) cc_final: 0.8485 (pp20) REVERT: Z 80 GLN cc_start: 0.9328 (mm-40) cc_final: 0.9124 (mm-40) REVERT: Z 87 GLN cc_start: 0.9237 (mt0) cc_final: 0.8908 (mt0) REVERT: Z 95 GLU cc_start: 0.8778 (mp0) cc_final: 0.8367 (pm20) REVERT: Z 103 MET cc_start: 0.9197 (ttm) cc_final: 0.8927 (ttm) REVERT: Z 121 ARG cc_start: 0.8831 (tpp-160) cc_final: 0.8393 (tpp80) REVERT: Z 176 GLU cc_start: 0.9328 (tm-30) cc_final: 0.8864 (tm-30) REVERT: A 12 GLU cc_start: 0.8966 (mp0) cc_final: 0.8498 (mp0) REVERT: A 26 ARG cc_start: 0.8942 (ttt-90) cc_final: 0.8659 (ttt-90) REVERT: A 31 TYR cc_start: 0.9079 (m-10) cc_final: 0.8875 (m-10) REVERT: A 58 GLU cc_start: 0.6737 (mm-30) cc_final: 0.6434 (mm-30) REVERT: A 61 GLU cc_start: 0.8628 (mt-10) cc_final: 0.8242 (mt-10) REVERT: A 80 GLN cc_start: 0.9321 (mm-40) cc_final: 0.8997 (mm-40) REVERT: A 95 GLU cc_start: 0.8896 (mp0) cc_final: 0.8349 (mp0) REVERT: A 103 MET cc_start: 0.9143 (ttm) cc_final: 0.8938 (ttm) REVERT: A 108 ASN cc_start: 0.9150 (t0) cc_final: 0.8913 (t0) REVERT: A 109 GLN cc_start: 0.8868 (tp40) cc_final: 0.8367 (tp40) REVERT: A 121 ARG cc_start: 0.9104 (tpp-160) cc_final: 0.8595 (tpp80) REVERT: A 140 LYS cc_start: 0.9346 (tppp) cc_final: 0.9137 (mmtp) REVERT: A 176 GLU cc_start: 0.9296 (tm-30) cc_final: 0.8828 (tm-30) REVERT: C 31 TYR cc_start: 0.9062 (m-10) cc_final: 0.8859 (m-10) REVERT: C 58 GLU cc_start: 0.6694 (mm-30) cc_final: 0.6476 (mm-30) REVERT: C 61 GLU cc_start: 0.8319 (mt-10) cc_final: 0.8057 (mt-10) REVERT: C 68 GLU cc_start: 0.9007 (OUTLIER) cc_final: 0.8489 (pp20) REVERT: C 80 GLN cc_start: 0.9316 (mm-40) cc_final: 0.9050 (mm-40) REVERT: C 87 GLN cc_start: 0.9209 (mt0) cc_final: 0.8868 (mt0) REVERT: C 95 GLU cc_start: 0.8898 (mp0) cc_final: 0.8398 (mp0) REVERT: C 103 MET cc_start: 0.9149 (ttm) cc_final: 0.8911 (ttm) REVERT: C 176 GLU cc_start: 0.9316 (tm-30) cc_final: 0.8859 (tm-30) REVERT: E 9 TYR cc_start: 0.9054 (t80) cc_final: 0.8784 (t80) REVERT: E 12 GLU cc_start: 0.8984 (mp0) cc_final: 0.8612 (mp0) REVERT: E 58 GLU cc_start: 0.6646 (mm-30) cc_final: 0.6382 (mm-30) REVERT: E 61 GLU cc_start: 0.8422 (mt-10) cc_final: 0.8087 (mt-10) REVERT: E 68 GLU cc_start: 0.8993 (pt0) cc_final: 0.8442 (pp20) REVERT: E 87 GLN cc_start: 0.9276 (mt0) cc_final: 0.8938 (mt0) REVERT: E 121 ARG cc_start: 0.8815 (tpp-160) cc_final: 0.8517 (tpp80) REVERT: E 176 GLU cc_start: 0.9287 (tm-30) cc_final: 0.8859 (tm-30) REVERT: G 31 TYR cc_start: 0.9061 (m-10) cc_final: 0.8819 (m-10) REVERT: G 87 GLN cc_start: 0.9308 (mt0) cc_final: 0.8983 (mt0) REVERT: G 95 GLU cc_start: 0.9013 (mt-10) cc_final: 0.8786 (mp0) REVERT: G 103 MET cc_start: 0.9158 (ttm) cc_final: 0.8884 (ttm) REVERT: G 176 GLU cc_start: 0.9260 (tm-30) cc_final: 0.8960 (tm-30) REVERT: H 12 GLU cc_start: 0.8961 (mp0) cc_final: 0.8610 (mp0) REVERT: H 31 TYR cc_start: 0.9108 (m-10) cc_final: 0.8808 (m-10) REVERT: H 58 GLU cc_start: 0.6610 (mm-30) cc_final: 0.6383 (mm-30) REVERT: H 61 GLU cc_start: 0.8459 (mt-10) cc_final: 0.8107 (mt-10) REVERT: H 68 GLU cc_start: 0.8916 (OUTLIER) cc_final: 0.8415 (pp20) REVERT: H 80 GLN cc_start: 0.9304 (mm-40) cc_final: 0.9082 (mm-40) REVERT: H 87 GLN cc_start: 0.9095 (mt0) cc_final: 0.8764 (mt0) REVERT: H 95 GLU cc_start: 0.8882 (mp0) cc_final: 0.8424 (mp0) REVERT: H 103 MET cc_start: 0.9173 (ttm) cc_final: 0.8962 (ttm) REVERT: H 121 ARG cc_start: 0.8933 (tpp-160) cc_final: 0.8651 (tpp80) REVERT: H 123 ASP cc_start: 0.9112 (OUTLIER) cc_final: 0.8859 (t70) REVERT: H 176 GLU cc_start: 0.9329 (tm-30) cc_final: 0.8871 (tm-30) REVERT: I 9 TYR cc_start: 0.9171 (t80) cc_final: 0.8919 (t80) REVERT: I 12 GLU cc_start: 0.8921 (mp0) cc_final: 0.8536 (mp0) REVERT: I 26 ARG cc_start: 0.8993 (ttt-90) cc_final: 0.8631 (ttt-90) REVERT: I 31 TYR cc_start: 0.9172 (m-10) cc_final: 0.8858 (m-10) REVERT: I 58 GLU cc_start: 0.6690 (mm-30) cc_final: 0.6374 (mm-30) REVERT: I 61 GLU cc_start: 0.8501 (mt-10) cc_final: 0.8121 (mt-10) REVERT: I 68 GLU cc_start: 0.8888 (OUTLIER) cc_final: 0.8376 (pp20) REVERT: I 80 GLN cc_start: 0.9296 (mm-40) cc_final: 0.8988 (mm-40) REVERT: I 87 GLN cc_start: 0.9204 (mt0) cc_final: 0.8870 (mt0) REVERT: I 95 GLU cc_start: 0.8922 (mp0) cc_final: 0.8341 (mp0) REVERT: I 103 MET cc_start: 0.9193 (ttm) cc_final: 0.8952 (ttm) REVERT: I 121 ARG cc_start: 0.8941 (tpp-160) cc_final: 0.8533 (tpp80) REVERT: I 176 GLU cc_start: 0.9294 (tm-30) cc_final: 0.8832 (tm-30) REVERT: J 61 GLU cc_start: 0.8495 (mt-10) cc_final: 0.8175 (mt-10) REVERT: J 68 GLU cc_start: 0.8968 (OUTLIER) cc_final: 0.8457 (pp20) REVERT: J 80 GLN cc_start: 0.9340 (mm-40) cc_final: 0.9096 (mm-40) REVERT: J 87 GLN cc_start: 0.9212 (mt0) cc_final: 0.8880 (mt0) REVERT: J 95 GLU cc_start: 0.8788 (OUTLIER) cc_final: 0.8394 (pm20) REVERT: J 97 MET cc_start: 0.8783 (mmt) cc_final: 0.8524 (mtp) REVERT: J 121 ARG cc_start: 0.9134 (tpp-160) cc_final: 0.8811 (tpp80) REVERT: J 176 GLU cc_start: 0.9273 (tm-30) cc_final: 0.8498 (tm-30) REVERT: K 8 ASN cc_start: 0.9185 (t0) cc_final: 0.8840 (t0) REVERT: K 58 GLU cc_start: 0.6658 (mm-30) cc_final: 0.6422 (mm-30) REVERT: K 61 GLU cc_start: 0.8289 (mt-10) cc_final: 0.8012 (mt-10) REVERT: K 68 GLU cc_start: 0.8990 (OUTLIER) cc_final: 0.8431 (pp20) REVERT: K 80 GLN cc_start: 0.9323 (mm-40) cc_final: 0.9048 (mm-40) REVERT: K 87 GLN cc_start: 0.9167 (mt0) cc_final: 0.8843 (mt0) REVERT: K 103 MET cc_start: 0.9142 (ttm) cc_final: 0.8932 (ttm) REVERT: K 176 GLU cc_start: 0.9305 (tm-30) cc_final: 0.8876 (tm-30) REVERT: L 8 ASN cc_start: 0.9195 (t0) cc_final: 0.8985 (t0) REVERT: L 26 ARG cc_start: 0.8990 (ttt-90) cc_final: 0.8677 (ttt-90) REVERT: L 46 GLU cc_start: 0.8742 (pp20) cc_final: 0.8487 (pp20) REVERT: L 68 GLU cc_start: 0.8973 (OUTLIER) cc_final: 0.8450 (pp20) REVERT: L 80 GLN cc_start: 0.9285 (mm-40) cc_final: 0.8958 (mm-40) REVERT: L 95 GLU cc_start: 0.8915 (mp0) cc_final: 0.8482 (mp0) REVERT: L 103 MET cc_start: 0.9164 (ttm) cc_final: 0.8936 (ttm) REVERT: L 121 ARG cc_start: 0.8949 (tpp-160) cc_final: 0.8628 (tpp80) REVERT: L 176 GLU cc_start: 0.9301 (tm-30) cc_final: 0.8816 (tm-30) REVERT: M 26 ARG cc_start: 0.8972 (ttt-90) cc_final: 0.8627 (ttt-90) REVERT: M 31 TYR cc_start: 0.9080 (m-10) cc_final: 0.8709 (m-10) REVERT: M 58 GLU cc_start: 0.6732 (mm-30) cc_final: 0.6456 (mm-30) REVERT: M 61 GLU cc_start: 0.8636 (mt-10) cc_final: 0.8262 (mt-10) REVERT: M 80 GLN cc_start: 0.9325 (mm-40) cc_final: 0.9069 (mm-40) REVERT: M 87 GLN cc_start: 0.9152 (mt0) cc_final: 0.8834 (mt0) REVERT: M 95 GLU cc_start: 0.8869 (mp0) cc_final: 0.8461 (mp0) REVERT: M 103 MET cc_start: 0.9202 (ttm) cc_final: 0.8874 (ttm) REVERT: M 109 GLN cc_start: 0.8668 (mm-40) cc_final: 0.8262 (tp40) REVERT: M 121 ARG cc_start: 0.8995 (tpp-160) cc_final: 0.8676 (tpp80) REVERT: M 140 LYS cc_start: 0.9295 (OUTLIER) cc_final: 0.9090 (mmtp) REVERT: M 176 GLU cc_start: 0.9293 (tm-30) cc_final: 0.8825 (tm-30) REVERT: M 185 ASP cc_start: 0.8533 (m-30) cc_final: 0.8250 (m-30) REVERT: N 8 ASN cc_start: 0.9221 (t0) cc_final: 0.8875 (t0) REVERT: N 46 GLU cc_start: 0.8478 (tm-30) cc_final: 0.8225 (tm-30) REVERT: N 68 GLU cc_start: 0.9012 (OUTLIER) cc_final: 0.8470 (pp20) REVERT: N 80 GLN cc_start: 0.9342 (mm-40) cc_final: 0.9122 (mm-40) REVERT: N 103 MET cc_start: 0.9139 (ttm) cc_final: 0.8900 (ttm) REVERT: N 109 GLN cc_start: 0.8783 (tp40) cc_final: 0.8248 (tp40) REVERT: N 119 SER cc_start: 0.8877 (m) cc_final: 0.8464 (p) REVERT: N 140 LYS cc_start: 0.9314 (OUTLIER) cc_final: 0.9061 (mmtm) REVERT: O 3 SER cc_start: 0.9067 (t) cc_final: 0.8822 (t) REVERT: O 10 SER cc_start: 0.8719 (p) cc_final: 0.8250 (p) REVERT: O 26 ARG cc_start: 0.8966 (ttt-90) cc_final: 0.8683 (ttt-90) REVERT: O 31 TYR cc_start: 0.9136 (m-10) cc_final: 0.8861 (m-10) REVERT: O 80 GLN cc_start: 0.9297 (mm-40) cc_final: 0.9045 (mm-40) REVERT: O 84 LYS cc_start: 0.9281 (pttp) cc_final: 0.8954 (ptmm) REVERT: O 87 GLN cc_start: 0.9374 (pt0) cc_final: 0.9009 (pt0) REVERT: O 95 GLU cc_start: 0.9180 (mt-10) cc_final: 0.8717 (mp0) REVERT: O 103 MET cc_start: 0.9168 (ttm) cc_final: 0.8876 (ttm) REVERT: O 109 GLN cc_start: 0.8858 (tp40) cc_final: 0.8317 (tp40) REVERT: O 113 ASP cc_start: 0.8893 (m-30) cc_final: 0.8551 (m-30) REVERT: O 119 SER cc_start: 0.8840 (m) cc_final: 0.8406 (p) REVERT: O 140 LYS cc_start: 0.9293 (OUTLIER) cc_final: 0.9029 (mmtm) REVERT: P 26 ARG cc_start: 0.8981 (ttt-90) cc_final: 0.8677 (ttt-90) REVERT: P 58 GLU cc_start: 0.6591 (mm-30) cc_final: 0.6339 (mm-30) REVERT: P 61 GLU cc_start: 0.8299 (mt-10) cc_final: 0.8052 (mt-10) REVERT: P 68 GLU cc_start: 0.8872 (pt0) cc_final: 0.8512 (pp20) REVERT: P 80 GLN cc_start: 0.9316 (mm-40) cc_final: 0.8968 (mm-40) REVERT: P 87 GLN cc_start: 0.9135 (mt0) cc_final: 0.8811 (mt0) REVERT: P 95 GLU cc_start: 0.8822 (mp0) cc_final: 0.8426 (mp0) REVERT: P 109 GLN cc_start: 0.8533 (tp-100) cc_final: 0.8297 (tp40) REVERT: P 121 ARG cc_start: 0.8968 (tpp-160) cc_final: 0.8745 (tpp80) REVERT: P 145 MET cc_start: 0.8921 (mtp) cc_final: 0.8580 (mtm) REVERT: P 176 GLU cc_start: 0.9181 (tm-30) cc_final: 0.8929 (tm-30) REVERT: Q 58 GLU cc_start: 0.6684 (mm-30) cc_final: 0.6400 (mm-30) REVERT: Q 61 GLU cc_start: 0.8231 (mt-10) cc_final: 0.7946 (mt-10) REVERT: Q 68 GLU cc_start: 0.9002 (OUTLIER) cc_final: 0.8465 (pp20) REVERT: Q 80 GLN cc_start: 0.9325 (mm-40) cc_final: 0.9069 (mm-40) REVERT: Q 87 GLN cc_start: 0.9186 (mt0) cc_final: 0.8870 (mt0) REVERT: Q 95 GLU cc_start: 0.8977 (mt-10) cc_final: 0.8759 (mp0) REVERT: Q 121 ARG cc_start: 0.8977 (tpp-160) cc_final: 0.8703 (tpp80) REVERT: Q 176 GLU cc_start: 0.9295 (tm-30) cc_final: 0.8840 (tm-30) REVERT: R 12 GLU cc_start: 0.8941 (mp0) cc_final: 0.8479 (mp0) REVERT: R 46 GLU cc_start: 0.8721 (pp20) cc_final: 0.8486 (pp20) REVERT: R 58 GLU cc_start: 0.6761 (mm-30) cc_final: 0.6465 (mm-30) REVERT: R 61 GLU cc_start: 0.8243 (mt-10) cc_final: 0.7932 (mt-10) REVERT: R 80 GLN cc_start: 0.9318 (mm-40) cc_final: 0.9063 (mm-40) REVERT: R 87 GLN cc_start: 0.9268 (mt0) cc_final: 0.8923 (mt0) REVERT: R 95 GLU cc_start: 0.8674 (mp0) cc_final: 0.8373 (pm20) REVERT: R 121 ARG cc_start: 0.9106 (tpp-160) cc_final: 0.8684 (tpp80) REVERT: R 137 LYS cc_start: 0.9053 (mtpm) cc_final: 0.8796 (mttt) REVERT: R 176 GLU cc_start: 0.9282 (tm-30) cc_final: 0.8797 (tm-30) REVERT: S 8 ASN cc_start: 0.9255 (t0) cc_final: 0.9004 (t0) REVERT: S 68 GLU cc_start: 0.8983 (OUTLIER) cc_final: 0.8467 (pp20) REVERT: S 80 GLN cc_start: 0.9362 (mm-40) cc_final: 0.9110 (mm-40) REVERT: S 87 GLN cc_start: 0.9290 (pt0) cc_final: 0.8887 (pt0) REVERT: S 95 GLU cc_start: 0.9049 (OUTLIER) cc_final: 0.8553 (mp0) REVERT: S 109 GLN cc_start: 0.8796 (tp40) cc_final: 0.8303 (tp40) REVERT: S 119 SER cc_start: 0.8891 (m) cc_final: 0.8486 (p) REVERT: S 140 LYS cc_start: 0.9311 (OUTLIER) cc_final: 0.9056 (mmtm) REVERT: T 31 TYR cc_start: 0.9120 (m-10) cc_final: 0.8857 (m-10) REVERT: T 68 GLU cc_start: 0.8984 (OUTLIER) cc_final: 0.8460 (pp20) REVERT: T 80 GLN cc_start: 0.9340 (mm-40) cc_final: 0.9126 (mm-40) REVERT: T 87 GLN cc_start: 0.9425 (pt0) cc_final: 0.9118 (pt0) REVERT: T 95 GLU cc_start: 0.9040 (mt-10) cc_final: 0.8826 (mp0) REVERT: T 103 MET cc_start: 0.9144 (ttm) cc_final: 0.8910 (ttm) REVERT: T 109 GLN cc_start: 0.8854 (tp40) cc_final: 0.8271 (tp40) REVERT: T 113 ASP cc_start: 0.8901 (m-30) cc_final: 0.8551 (m-30) REVERT: T 119 SER cc_start: 0.8896 (m) cc_final: 0.8483 (p) REVERT: T 140 LYS cc_start: 0.9295 (OUTLIER) cc_final: 0.9040 (mmtm) REVERT: U 9 TYR cc_start: 0.9197 (t80) cc_final: 0.8977 (t80) REVERT: U 12 GLU cc_start: 0.8918 (mp0) cc_final: 0.8585 (mp0) REVERT: U 26 ARG cc_start: 0.8986 (ttt-90) cc_final: 0.8677 (ttt-90) REVERT: U 58 GLU cc_start: 0.6677 (mm-30) cc_final: 0.6372 (mm-30) REVERT: U 61 GLU cc_start: 0.8599 (mt-10) cc_final: 0.8254 (mt-10) REVERT: U 68 GLU cc_start: 0.8894 (OUTLIER) cc_final: 0.8359 (pp20) REVERT: U 80 GLN cc_start: 0.9329 (mm-40) cc_final: 0.9014 (mm-40) REVERT: U 95 GLU cc_start: 0.8868 (mp0) cc_final: 0.8386 (mp0) REVERT: U 109 GLN cc_start: 0.8888 (tp40) cc_final: 0.8495 (tp40) REVERT: U 121 ARG cc_start: 0.8972 (tpp-160) cc_final: 0.8742 (tpp80) REVERT: U 176 GLU cc_start: 0.9320 (tm-30) cc_final: 0.8861 (tm-30) REVERT: V 58 GLU cc_start: 0.6671 (mm-30) cc_final: 0.6407 (mm-30) REVERT: V 61 GLU cc_start: 0.8470 (mt-10) cc_final: 0.8112 (mt-10) REVERT: V 68 GLU cc_start: 0.8993 (OUTLIER) cc_final: 0.8448 (pp20) REVERT: V 80 GLN cc_start: 0.9307 (mm-40) cc_final: 0.9035 (mm-40) REVERT: V 87 GLN cc_start: 0.9256 (mt0) cc_final: 0.8922 (mt0) REVERT: V 176 GLU cc_start: 0.9335 (tm-30) cc_final: 0.8909 (tm-30) REVERT: W 31 TYR cc_start: 0.9055 (m-10) cc_final: 0.8852 (m-10) REVERT: W 46 GLU cc_start: 0.8776 (pp20) cc_final: 0.8512 (pp20) REVERT: W 58 GLU cc_start: 0.6910 (mm-30) cc_final: 0.6643 (mm-30) REVERT: W 61 GLU cc_start: 0.8242 (mt-10) cc_final: 0.7970 (mt-10) REVERT: W 80 GLN cc_start: 0.9299 (mm-40) cc_final: 0.9017 (mm-40) REVERT: W 87 GLN cc_start: 0.9237 (mt0) cc_final: 0.8912 (mt0) REVERT: W 95 GLU cc_start: 0.8887 (mp0) cc_final: 0.8406 (mp0) REVERT: W 103 MET cc_start: 0.9169 (ttm) cc_final: 0.8955 (ttm) REVERT: W 109 GLN cc_start: 0.8886 (tp40) cc_final: 0.8392 (tp40) REVERT: W 121 ARG cc_start: 0.9005 (tpp-160) cc_final: 0.8702 (tpp80) REVERT: W 176 GLU cc_start: 0.9278 (tm-30) cc_final: 0.8771 (tm-30) REVERT: B 12 GLU cc_start: 0.9173 (mp0) cc_final: 0.8741 (mp0) REVERT: B 46 GLU cc_start: 0.8747 (pp20) cc_final: 0.8536 (pp20) REVERT: B 58 GLU cc_start: 0.6671 (mm-30) cc_final: 0.6346 (mm-30) REVERT: B 61 GLU cc_start: 0.8638 (mt-10) cc_final: 0.8252 (mt-10) REVERT: B 80 GLN cc_start: 0.9308 (mm-40) cc_final: 0.8997 (mm-40) REVERT: B 87 GLN cc_start: 0.9137 (mt0) cc_final: 0.8796 (mt0) REVERT: B 95 GLU cc_start: 0.8802 (OUTLIER) cc_final: 0.8363 (pm20) REVERT: B 109 GLN cc_start: 0.8855 (tp40) cc_final: 0.8380 (tp40) REVERT: B 176 GLU cc_start: 0.9314 (tm-30) cc_final: 0.8822 (tm-30) REVERT: D 8 ASN cc_start: 0.9207 (t0) cc_final: 0.8843 (t0) REVERT: D 26 ARG cc_start: 0.8966 (ttt-90) cc_final: 0.8647 (ttt-90) REVERT: D 58 GLU cc_start: 0.6597 (mm-30) cc_final: 0.6381 (mm-30) REVERT: D 61 GLU cc_start: 0.8316 (mt-10) cc_final: 0.8070 (mt-10) REVERT: D 68 GLU cc_start: 0.9006 (OUTLIER) cc_final: 0.8490 (pp20) REVERT: D 80 GLN cc_start: 0.9310 (mm-40) cc_final: 0.9010 (mm-40) REVERT: D 87 GLN cc_start: 0.9122 (mt0) cc_final: 0.8811 (mt0) REVERT: D 95 GLU cc_start: 0.8932 (mp0) cc_final: 0.8465 (mp0) REVERT: D 103 MET cc_start: 0.9175 (ttm) cc_final: 0.8880 (ttm) REVERT: D 109 GLN cc_start: 0.8923 (tp40) cc_final: 0.8513 (tp40) REVERT: D 121 ARG cc_start: 0.9000 (tpp-160) cc_final: 0.8718 (tpp80) REVERT: D 176 GLU cc_start: 0.9307 (tm-30) cc_final: 0.8850 (tm-30) REVERT: F 26 ARG cc_start: 0.9011 (ttt-90) cc_final: 0.8641 (ttt-90) REVERT: F 58 GLU cc_start: 0.6649 (mm-30) cc_final: 0.6381 (mm-30) REVERT: F 61 GLU cc_start: 0.8524 (mt-10) cc_final: 0.8090 (mt-10) REVERT: F 80 GLN cc_start: 0.9306 (mm-40) cc_final: 0.8974 (mm-40) REVERT: F 87 GLN cc_start: 0.9130 (mt0) cc_final: 0.8820 (mt0) REVERT: F 95 GLU cc_start: 0.8887 (mp0) cc_final: 0.8329 (mp0) REVERT: F 109 GLN cc_start: 0.8888 (tp40) cc_final: 0.8378 (tp40) REVERT: F 121 ARG cc_start: 0.9046 (tpp-160) cc_final: 0.8696 (tpp80) REVERT: F 137 LYS cc_start: 0.9038 (mtpm) cc_final: 0.8806 (mtmm) REVERT: F 145 MET cc_start: 0.8901 (mtp) cc_final: 0.8500 (mtm) REVERT: F 176 GLU cc_start: 0.9189 (tm-30) cc_final: 0.8825 (tm-30) outliers start: 114 outliers final: 65 residues processed: 1490 average time/residue: 0.7880 time to fit residues: 1368.1791 Evaluate side-chains 1530 residues out of total 3600 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 88 poor density : 1442 time to evaluate : 1.081 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain Z residue 68 GLU Chi-restraints excluded: chain Z residue 78 LEU Chi-restraints excluded: chain Z residue 94 GLN Chi-restraints excluded: chain Z residue 119 SER Chi-restraints excluded: chain A residue 68 GLU Chi-restraints excluded: chain A residue 78 LEU Chi-restraints excluded: chain A residue 94 GLN Chi-restraints excluded: chain A residue 119 SER Chi-restraints excluded: chain C residue 68 GLU Chi-restraints excluded: chain C residue 86 SER Chi-restraints excluded: chain C residue 94 GLN Chi-restraints excluded: chain C residue 119 SER Chi-restraints excluded: chain E residue 78 LEU Chi-restraints excluded: chain E residue 119 SER Chi-restraints excluded: chain E residue 138 GLU Chi-restraints excluded: chain G residue 68 GLU Chi-restraints excluded: chain G residue 119 SER Chi-restraints excluded: chain H residue 68 GLU Chi-restraints excluded: chain H residue 78 LEU Chi-restraints excluded: chain H residue 119 SER Chi-restraints excluded: chain H residue 123 ASP Chi-restraints excluded: chain H residue 127 CYS Chi-restraints excluded: chain I residue 33 SER Chi-restraints excluded: chain I residue 68 GLU Chi-restraints excluded: chain I residue 78 LEU Chi-restraints excluded: chain I residue 86 SER Chi-restraints excluded: chain I residue 119 SER Chi-restraints excluded: chain J residue 68 GLU Chi-restraints excluded: chain J residue 78 LEU Chi-restraints excluded: chain J residue 95 GLU Chi-restraints excluded: chain J residue 119 SER Chi-restraints excluded: chain K residue 68 GLU Chi-restraints excluded: chain K residue 78 LEU Chi-restraints excluded: chain K residue 119 SER Chi-restraints excluded: chain L residue 68 GLU Chi-restraints excluded: chain L residue 78 LEU Chi-restraints excluded: chain L residue 119 SER Chi-restraints excluded: chain M residue 78 LEU Chi-restraints excluded: chain M residue 86 SER Chi-restraints excluded: chain M residue 119 SER Chi-restraints excluded: chain M residue 140 LYS Chi-restraints excluded: chain M residue 190 GLN Chi-restraints excluded: chain N residue 68 GLU Chi-restraints excluded: chain N residue 140 LYS Chi-restraints excluded: chain N residue 174 LEU Chi-restraints excluded: chain O residue 140 LYS Chi-restraints excluded: chain P residue 119 SER Chi-restraints excluded: chain Q residue 68 GLU Chi-restraints excluded: chain Q residue 78 LEU Chi-restraints excluded: chain Q residue 119 SER Chi-restraints excluded: chain R residue 78 LEU Chi-restraints excluded: chain R residue 119 SER Chi-restraints excluded: chain R residue 127 CYS Chi-restraints excluded: chain S residue 68 GLU Chi-restraints excluded: chain S residue 95 GLU Chi-restraints excluded: chain S residue 140 LYS Chi-restraints excluded: chain T residue 68 GLU Chi-restraints excluded: chain T residue 128 ASP Chi-restraints excluded: chain T residue 140 LYS Chi-restraints excluded: chain U residue 2 THR Chi-restraints excluded: chain U residue 68 GLU Chi-restraints excluded: chain U residue 78 LEU Chi-restraints excluded: chain U residue 119 SER Chi-restraints excluded: chain U residue 190 GLN Chi-restraints excluded: chain V residue 68 GLU Chi-restraints excluded: chain V residue 78 LEU Chi-restraints excluded: chain V residue 86 SER Chi-restraints excluded: chain V residue 119 SER Chi-restraints excluded: chain V residue 138 GLU Chi-restraints excluded: chain W residue 68 GLU Chi-restraints excluded: chain W residue 86 SER Chi-restraints excluded: chain W residue 119 SER Chi-restraints excluded: chain W residue 138 GLU Chi-restraints excluded: chain B residue 68 GLU Chi-restraints excluded: chain B residue 78 LEU Chi-restraints excluded: chain B residue 94 GLN Chi-restraints excluded: chain B residue 95 GLU Chi-restraints excluded: chain B residue 119 SER Chi-restraints excluded: chain B residue 127 CYS Chi-restraints excluded: chain D residue 68 GLU Chi-restraints excluded: chain D residue 78 LEU Chi-restraints excluded: chain D residue 119 SER Chi-restraints excluded: chain F residue 68 GLU Chi-restraints excluded: chain F residue 78 LEU Chi-restraints excluded: chain F residue 86 SER Chi-restraints excluded: chain F residue 94 GLN Chi-restraints excluded: chain F residue 119 SER Chi-restraints excluded: chain F residue 127 CYS Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 408 random chunks: chunk 175 optimal weight: 0.9980 chunk 174 optimal weight: 2.9990 chunk 97 optimal weight: 6.9990 chunk 125 optimal weight: 0.8980 chunk 126 optimal weight: 2.9990 chunk 47 optimal weight: 3.9990 chunk 132 optimal weight: 2.9990 chunk 145 optimal weight: 3.9990 chunk 64 optimal weight: 5.9990 chunk 29 optimal weight: 5.9990 chunk 312 optimal weight: 2.9990 overall best weight: 2.1786 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: Z 94 GLN ** A 4 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 94 GLN C 94 GLN C 108 ASN E 94 GLN G 80 GLN ** H 4 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 94 GLN ** I 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 94 GLN J 108 ASN L 94 GLN L 147 ASN ** M 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 190 GLN O 4 GLN ** P 4 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 148 HIS ** Q 4 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 94 GLN S 108 ASN U 4 GLN ** U 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 94 GLN B 94 GLN ** D 4 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 94 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 4 GLN F 94 GLN F 148 HIS Total number of N/Q/H flips: 22 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3258 r_free = 0.3258 target = 0.089268 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 31)----------------| | r_work = 0.3046 r_free = 0.3046 target = 0.077160 restraints weight = 65932.066| |-----------------------------------------------------------------------------| r_work (start): 0.3044 rms_B_bonded: 3.06 r_work: 0.2863 rms_B_bonded: 3.75 restraints_weight: 0.5000 r_work (final): 0.2863 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.2868 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.2868 r_free = 0.2868 target_work(ls_wunit_k1) = 0.069 | | occupancies: max = 1.00 min = 0.00 number of occupancies < 0.1: 12 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.2868 r_free = 0.2868 target_work(ls_wunit_k1) = 0.069 | | occupancies: max = 1.00 min = 0.00 number of occupancies < 0.1: 13 | |-----------------------------------------------------------------------------| r_final: 0.2868 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8348 moved from start: 0.4127 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.042 34944 Z= 0.182 Angle : 0.636 7.539 46944 Z= 0.341 Chirality : 0.037 0.125 5040 Planarity : 0.003 0.049 6240 Dihedral : 3.851 12.949 4656 Min Nonbonded Distance : 2.056 Molprobity Statistics. All-atom Clashscore : 6.70 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.36 % Favored : 98.64 % Rotamer: Outliers : 3.11 % Allowed : 33.33 % Favored : 63.56 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: 3.75 (0.13), residues: 4176 helix: 3.00 (0.09), residues: 3456 sheet: None (None), residues: 0 loop : -0.34 (0.23), residues: 720 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.010 0.000 ARG Q 19 TYR 0.018 0.002 TYR O 173 PHE 0.008 0.001 PHE D 38 TRP 0.004 0.000 TRP S 90 HIS 0.002 0.001 HIS W 125 Details of bonding type rmsd covalent geometry : bond 0.00428 (34944) covalent geometry : angle 0.63614 (46944) hydrogen bonds : bond 0.03110 ( 2664) hydrogen bonds : angle 3.27422 ( 7992) Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 18993.45 seconds wall clock time: 321 minutes 44.43 seconds (19304.43 seconds total)