Starting phenix.real_space_refine on Fri Mar 6 13:01:10 2026 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/6k4m_9915/03_2026/6k4m_9915.cif Found real_map, /net/cci-nas-00/data/ceres_data/6k4m_9915/03_2026/6k4m_9915.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=4.5 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { model { file = "/net/cci-nas-00/data/ceres_data/6k4m_9915/03_2026/6k4m_9915.cif" } default_model = "/net/cci-nas-00/data/ceres_data/6k4m_9915/03_2026/6k4m_9915.cif" real_map_files = "/net/cci-nas-00/data/ceres_data/6k4m_9915/03_2026/6k4m_9915.map" default_real_map = "/net/cci-nas-00/data/ceres_data/6k4m_9915/03_2026/6k4m_9915.map" } resolution = 4.5 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= 0.051 sd= 0.650 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 36 7.16 5 S 96 5.16 5 C 19947 2.51 5 N 5375 2.21 5 O 6054 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 225 residue(s): 0.02s 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: 31508 Number of models: 1 Model: "" Number of chains: 48 Chain: "A" Number of atoms: 1290 Number of conformers: 1 Conformer: "" Number of residues, atoms: 158, 1290 Classifications: {'peptide': 158} Incomplete info: {'truncation_to_alanine': 2} Link IDs: {'PTRANS': 2, 'TRANS': 155} Unresolved non-hydrogen bonds: 6 Unresolved non-hydrogen angles: 8 Unresolved non-hydrogen dihedrals: 4 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLN:plan1': 1} Unresolved non-hydrogen planarities: 4 Chain: "B" Number of atoms: 1285 Number of conformers: 1 Conformer: "" Number of residues, atoms: 157, 1285 Classifications: {'peptide': 157} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 2, 'TRANS': 154} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 3 Unresolved non-hydrogen dihedrals: 1 Unresolved non-hydrogen chiralities: 1 Chain: "C" Number of atoms: 1292 Number of conformers: 1 Conformer: "" Number of residues, atoms: 158, 1292 Classifications: {'peptide': 158} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 2, 'TRANS': 155} Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 5 Unresolved non-hydrogen dihedrals: 3 Planarities with less than four sites: {'GLN:plan1': 1} Unresolved non-hydrogen planarities: 4 Chain: "D" Number of atoms: 1285 Number of conformers: 1 Conformer: "" Number of residues, atoms: 157, 1285 Classifications: {'peptide': 157} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 2, 'TRANS': 154} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 3 Unresolved non-hydrogen dihedrals: 1 Unresolved non-hydrogen chiralities: 1 Chain: "F" Number of atoms: 1295 Number of conformers: 1 Conformer: "" Number of residues, atoms: 159, 1295 Classifications: {'peptide': 159} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 3, 'TRANS': 155} Unresolved chain link angles: 1 Unresolved non-hydrogen bonds: 9 Unresolved non-hydrogen angles: 12 Unresolved non-hydrogen dihedrals: 7 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLN:plan1': 1} Unresolved non-hydrogen planarities: 4 Chain: "E" Number of atoms: 1290 Number of conformers: 1 Conformer: "" Number of residues, atoms: 158, 1290 Classifications: {'peptide': 158} Incomplete info: {'truncation_to_alanine': 2} Link IDs: {'PTRANS': 2, 'TRANS': 155} Unresolved non-hydrogen bonds: 6 Unresolved non-hydrogen angles: 8 Unresolved non-hydrogen dihedrals: 4 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLN:plan1': 1} Unresolved non-hydrogen planarities: 4 Chain: "G" Number of atoms: 1295 Number of conformers: 1 Conformer: "" Number of residues, atoms: 159, 1295 Classifications: {'peptide': 159} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 3, 'TRANS': 155} Unresolved chain link angles: 1 Unresolved non-hydrogen bonds: 9 Unresolved non-hydrogen angles: 12 Unresolved non-hydrogen dihedrals: 7 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLN:plan1': 1} Unresolved non-hydrogen planarities: 4 Chain: "H" Number of atoms: 1295 Number of conformers: 1 Conformer: "" Number of residues, atoms: 159, 1295 Classifications: {'peptide': 159} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 3, 'TRANS': 155} Unresolved chain link angles: 1 Unresolved non-hydrogen bonds: 9 Unresolved non-hydrogen angles: 12 Unresolved non-hydrogen dihedrals: 7 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLN:plan1': 1} Unresolved non-hydrogen planarities: 4 Chain: "I" Number of atoms: 1290 Number of conformers: 1 Conformer: "" Number of residues, atoms: 158, 1290 Classifications: {'peptide': 158} Incomplete info: {'truncation_to_alanine': 2} Link IDs: {'PTRANS': 2, 'TRANS': 155} Unresolved non-hydrogen bonds: 6 Unresolved non-hydrogen angles: 8 Unresolved non-hydrogen dihedrals: 4 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLN:plan1': 1} Unresolved non-hydrogen planarities: 4 Chain: "J" Number of atoms: 1301 Number of conformers: 1 Conformer: "" Number of residues, atoms: 159, 1301 Classifications: {'peptide': 159} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 3, 'TRANS': 155} Unresolved chain link angles: 1 Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 3 Chain: "K" Number of atoms: 1285 Number of conformers: 1 Conformer: "" Number of residues, atoms: 157, 1285 Classifications: {'peptide': 157} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 2, 'TRANS': 154} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 3 Unresolved non-hydrogen dihedrals: 1 Unresolved non-hydrogen chiralities: 1 Chain: "L" Number of atoms: 1292 Number of conformers: 1 Conformer: "" Number of residues, atoms: 158, 1292 Classifications: {'peptide': 158} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 2, 'TRANS': 155} Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 5 Unresolved non-hydrogen dihedrals: 3 Planarities with less than four sites: {'GLN:plan1': 1} Unresolved non-hydrogen planarities: 4 Chain: "M" Number of atoms: 1285 Number of conformers: 1 Conformer: "" Number of residues, atoms: 157, 1285 Classifications: {'peptide': 157} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 2, 'TRANS': 154} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 3 Unresolved non-hydrogen dihedrals: 1 Unresolved non-hydrogen chiralities: 1 Chain: "N" Number of atoms: 1295 Number of conformers: 1 Conformer: "" Number of residues, atoms: 159, 1295 Classifications: {'peptide': 159} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 3, 'TRANS': 155} Unresolved chain link angles: 1 Unresolved non-hydrogen bonds: 9 Unresolved non-hydrogen angles: 12 Unresolved non-hydrogen dihedrals: 7 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLN:plan1': 1} Unresolved non-hydrogen planarities: 4 Chain: "O" Number of atoms: 1292 Number of conformers: 1 Conformer: "" Number of residues, atoms: 158, 1292 Classifications: {'peptide': 158} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 2, 'TRANS': 155} Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 5 Unresolved non-hydrogen dihedrals: 3 Planarities with less than four sites: {'GLN:plan1': 1} Unresolved non-hydrogen planarities: 4 Chain: "P" Number of atoms: 1285 Number of conformers: 1 Conformer: "" Number of residues, atoms: 157, 1285 Classifications: {'peptide': 157} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 2, 'TRANS': 154} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 3 Unresolved non-hydrogen dihedrals: 1 Unresolved non-hydrogen chiralities: 1 Chain: "Q" Number of atoms: 1292 Number of conformers: 1 Conformer: "" Number of residues, atoms: 158, 1292 Classifications: {'peptide': 158} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 2, 'TRANS': 155} Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 5 Unresolved non-hydrogen dihedrals: 3 Planarities with less than four sites: {'GLN:plan1': 1} Unresolved non-hydrogen planarities: 4 Chain: "R" Number of atoms: 1285 Number of conformers: 1 Conformer: "" Number of residues, atoms: 157, 1285 Classifications: {'peptide': 157} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 2, 'TRANS': 154} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 3 Unresolved non-hydrogen dihedrals: 1 Unresolved non-hydrogen chiralities: 1 Chain: "S" Number of atoms: 1295 Number of conformers: 1 Conformer: "" Number of residues, atoms: 159, 1295 Classifications: {'peptide': 159} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 3, 'TRANS': 155} Unresolved chain link angles: 1 Unresolved non-hydrogen bonds: 9 Unresolved non-hydrogen angles: 12 Unresolved non-hydrogen dihedrals: 7 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLN:plan1': 1} Unresolved non-hydrogen planarities: 4 Chain: "T" Number of atoms: 1287 Number of conformers: 1 Conformer: "" Number of residues, atoms: 157, 1287 Classifications: {'peptide': 157} Link IDs: {'PTRANS': 2, 'TRANS': 154} Chain: "U" Number of atoms: 1285 Number of conformers: 1 Conformer: "" Number of residues, atoms: 157, 1285 Classifications: {'peptide': 157} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 2, 'TRANS': 154} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 3 Unresolved non-hydrogen dihedrals: 1 Unresolved non-hydrogen chiralities: 1 Chain: "V" Number of atoms: 1292 Number of conformers: 1 Conformer: "" Number of residues, atoms: 158, 1292 Classifications: {'peptide': 158} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 2, 'TRANS': 155} Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 5 Unresolved non-hydrogen dihedrals: 3 Planarities with less than four sites: {'GLN:plan1': 1} Unresolved non-hydrogen planarities: 4 Chain: "W" Number of atoms: 1285 Number of conformers: 1 Conformer: "" Number of residues, atoms: 157, 1285 Classifications: {'peptide': 157} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 2, 'TRANS': 154} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 3 Unresolved non-hydrogen dihedrals: 1 Unresolved non-hydrogen chiralities: 1 Chain: "X" Number of atoms: 1295 Number of conformers: 1 Conformer: "" Number of residues, atoms: 159, 1295 Classifications: {'peptide': 159} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 3, 'TRANS': 155} Unresolved chain link angles: 1 Unresolved non-hydrogen bonds: 9 Unresolved non-hydrogen angles: 12 Unresolved non-hydrogen dihedrals: 7 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLN:plan1': 1} Unresolved non-hydrogen planarities: 4 Chain: "A" Number of atoms: 44 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 44 Unusual residues: {'FE2': 1, 'HEM': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "B" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {'FE2': 1} Classifications: {'undetermined': 1} Chain: "C" Number of atoms: 44 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 44 Unusual residues: {'FE2': 1, 'HEM': 1} 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: {'FE2': 1} Classifications: {'undetermined': 1} Chain: "F" Number of atoms: 44 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 44 Unusual residues: {'FE2': 1, 'HEM': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "E" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {'FE2': 1} Classifications: {'undetermined': 1} Chain: "G" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {'FE2': 1} Classifications: {'undetermined': 1} Chain: "H" Number of atoms: 44 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 44 Unusual residues: {'FE2': 1, 'HEM': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "I" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {'FE2': 1} Classifications: {'undetermined': 1} Chain: "J" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {'FE2': 1} Classifications: {'undetermined': 1} Chain: "K" Number of atoms: 44 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 44 Unusual residues: {'FE2': 1, 'HEM': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "L" Number of atoms: 44 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 44 Unusual residues: {'FE2': 1, 'HEM': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "M" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {'FE2': 1} Classifications: {'undetermined': 1} Chain: "N" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {'FE2': 1} Classifications: {'undetermined': 1} Chain: "O" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {'FE2': 1} Classifications: {'undetermined': 1} Chain: "P" Number of atoms: 44 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 44 Unusual residues: {'FE2': 1, 'HEM': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "Q" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {'FE2': 1} Classifications: {'undetermined': 1} Chain: "R" Number of atoms: 44 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 44 Unusual residues: {'FE2': 1, 'HEM': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "S" Number of atoms: 44 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 44 Unusual residues: {'FE2': 1, 'HEM': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "T" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {'FE2': 1} Classifications: {'undetermined': 1} Chain: "U" Number of atoms: 44 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 44 Unusual residues: {'FE2': 1, 'HEM': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "V" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {'FE2': 1} Classifications: {'undetermined': 1} Chain: "W" Number of atoms: 44 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 44 Unusual residues: {'FE2': 1, 'HEM': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "X" Number of atoms: 44 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 44 Unusual residues: {'FE2': 1, 'HEM': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Time building chain proxies: 6.87, per 1000 atoms: 0.22 Number of scatterers: 31508 At special positions: 0 Unit cell: (133.2, 132.09, 133.2, 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 36 26.01 S 96 16.00 O 6054 8.00 N 5375 7.00 C 19947 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=28, symmetry=0 Number of additional bonds: simple=28, symmetry=0 Coordination: Other bonds: Time building additional restraints: 2.40 Conformation dependent library (CDL) restraints added in 1.3 seconds 7484 Ramachandran restraints generated. 3742 Oldfield, 0 Emsley, 3742 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 7292 Finding SS restraints... Secondary structure from input PDB file: 122 helices and 0 sheets defined 81.7% alpha, 0.0% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 0.67 Creating SS restraints... Processing helix chain 'A' and resid 4 through 35 removed outlier: 3.741A pdb=" N GLN A 14 " --> pdb=" O PHE A 10 " (cutoff:3.500A) removed outlier: 3.850A pdb=" N ALA A 17 " --> pdb=" O GLU A 13 " (cutoff:3.500A) removed outlier: 3.564A pdb=" N THR A 20 " --> pdb=" O THR A 16 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N ASN A 23 " --> pdb=" O LEU A 19 " (cutoff:3.500A) removed outlier: 3.777A pdb=" N HIS A 28 " --> pdb=" O GLN A 24 " (cutoff:3.500A) Processing helix chain 'A' and resid 37 through 65 removed outlier: 3.793A pdb=" N PHE A 49 " --> pdb=" O ARG A 45 " (cutoff:3.500A) removed outlier: 4.129A pdb=" N ASP A 50 " --> pdb=" O ALA A 46 " (cutoff:3.500A) removed outlier: 3.750A pdb=" N GLU A 51 " --> pdb=" O GLU A 47 " (cutoff:3.500A) removed outlier: 3.653A pdb=" N GLU A 56 " --> pdb=" O MET A 52 " (cutoff:3.500A) removed outlier: 4.195A pdb=" N VAL A 57 " --> pdb=" O ARG A 53 " (cutoff:3.500A) removed outlier: 3.873A pdb=" N LEU A 58 " --> pdb=" O HIS A 54 " (cutoff:3.500A) removed outlier: 3.680A pdb=" N LEU A 63 " --> pdb=" O THR A 59 " (cutoff:3.500A) Processing helix chain 'A' and resid 82 through 111 removed outlier: 4.109A pdb=" N MET A 86 " --> pdb=" O SER A 82 " (cutoff:3.500A) removed outlier: 3.652A pdb=" N PHE A 87 " --> pdb=" O VAL A 83 " (cutoff:3.500A) removed outlier: 3.750A pdb=" N ARG A 91 " --> pdb=" O PHE A 87 " (cutoff:3.500A) removed outlier: 3.648A pdb=" N GLU A 92 " --> pdb=" O GLN A 88 " (cutoff:3.500A) removed outlier: 3.871A pdb=" N ILE A 98 " --> pdb=" O GLU A 94 " (cutoff:3.500A) removed outlier: 4.490A pdb=" N ASP A 99 " --> pdb=" O LEU A 95 " (cutoff:3.500A) removed outlier: 4.166A pdb=" N ARG A 100 " --> pdb=" O GLU A 96 " (cutoff:3.500A) removed outlier: 4.248A pdb=" N GLU A 106 " --> pdb=" O ARG A 102 " (cutoff:3.500A) removed outlier: 4.080A pdb=" N VAL A 107 " --> pdb=" O ARG A 103 " (cutoff:3.500A) Processing helix chain 'A' and resid 114 through 145 removed outlier: 3.519A pdb=" N VAL A 119 " --> pdb=" O THR A 115 " (cutoff:3.500A) removed outlier: 3.846A pdb=" N ASP A 126 " --> pdb=" O ALA A 122 " (cutoff:3.500A) removed outlier: 3.598A pdb=" N HIS A 129 " --> pdb=" O ALA A 125 " (cutoff:3.500A) removed outlier: 3.640A pdb=" N ASP A 132 " --> pdb=" O GLU A 128 " (cutoff:3.500A) removed outlier: 4.503A pdb=" N TYR A 133 " --> pdb=" O HIS A 129 " (cutoff:3.500A) removed outlier: 3.788A pdb=" N ASP A 139 " --> pdb=" O GLU A 135 " (cutoff:3.500A) removed outlier: 3.645A pdb=" N LEU A 140 " --> pdb=" O THR A 136 " (cutoff:3.500A) removed outlier: 3.705A pdb=" N LEU A 144 " --> pdb=" O LEU A 140 " (cutoff:3.500A) Processing helix chain 'A' and resid 145 through 151 Processing helix chain 'B' and resid 4 through 36 removed outlier: 3.607A pdb=" N GLN B 14 " --> pdb=" O PHE B 10 " (cutoff:3.500A) removed outlier: 3.659A pdb=" N ALA B 17 " --> pdb=" O GLU B 13 " (cutoff:3.500A) removed outlier: 3.622A pdb=" N THR B 20 " --> pdb=" O THR B 16 " (cutoff:3.500A) removed outlier: 3.532A pdb=" N ASN B 23 " --> pdb=" O LEU B 19 " (cutoff:3.500A) Processing helix chain 'B' and resid 37 through 65 removed outlier: 3.545A pdb=" N PHE B 49 " --> pdb=" O ARG B 45 " (cutoff:3.500A) removed outlier: 3.928A pdb=" N ASP B 50 " --> pdb=" O ALA B 46 " (cutoff:3.500A) removed outlier: 3.717A pdb=" N GLU B 51 " --> pdb=" O GLU B 47 " (cutoff:3.500A) removed outlier: 3.873A pdb=" N VAL B 57 " --> pdb=" O ARG B 53 " (cutoff:3.500A) removed outlier: 3.747A pdb=" N ARG B 61 " --> pdb=" O VAL B 57 " (cutoff:3.500A) removed outlier: 3.981A pdb=" N ILE B 62 " --> pdb=" O LEU B 58 " (cutoff:3.500A) removed outlier: 3.950A pdb=" N LEU B 63 " --> pdb=" O THR B 59 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N LEU B 64 " --> pdb=" O ASP B 60 " (cutoff:3.500A) Processing helix chain 'B' and resid 82 through 110 removed outlier: 3.675A pdb=" N ASP B 90 " --> pdb=" O MET B 86 " (cutoff:3.500A) removed outlier: 3.872A pdb=" N ARG B 91 " --> pdb=" O PHE B 87 " (cutoff:3.500A) removed outlier: 3.591A pdb=" N GLU B 92 " --> pdb=" O GLN B 88 " (cutoff:3.500A) removed outlier: 3.739A pdb=" N ILE B 98 " --> pdb=" O GLU B 94 " (cutoff:3.500A) removed outlier: 4.502A pdb=" N ASP B 99 " --> pdb=" O LEU B 95 " (cutoff:3.500A) removed outlier: 4.138A pdb=" N ARG B 100 " --> pdb=" O GLU B 96 " (cutoff:3.500A) removed outlier: 3.986A pdb=" N GLU B 106 " --> pdb=" O ARG B 102 " (cutoff:3.500A) removed outlier: 4.232A pdb=" N VAL B 107 " --> pdb=" O ARG B 103 " (cutoff:3.500A) removed outlier: 3.785A pdb=" N ALA B 110 " --> pdb=" O GLU B 106 " (cutoff:3.500A) Processing helix chain 'B' and resid 114 through 145 removed outlier: 3.514A pdb=" N ASP B 126 " --> pdb=" O ALA B 122 " (cutoff:3.500A) removed outlier: 3.935A pdb=" N ASP B 132 " --> pdb=" O GLU B 128 " (cutoff:3.500A) removed outlier: 4.766A pdb=" N TYR B 133 " --> pdb=" O HIS B 129 " (cutoff:3.500A) removed outlier: 3.761A pdb=" N ASP B 139 " --> pdb=" O GLU B 135 " (cutoff:3.500A) removed outlier: 3.561A pdb=" N LEU B 140 " --> pdb=" O THR B 136 " (cutoff:3.500A) Processing helix chain 'B' and resid 145 through 151 Processing helix chain 'C' and resid 4 through 33 removed outlier: 3.792A pdb=" N GLN C 14 " --> pdb=" O PHE C 10 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N ALA C 17 " --> pdb=" O GLU C 13 " (cutoff:3.500A) removed outlier: 3.616A pdb=" N THR C 20 " --> pdb=" O THR C 16 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N ASN C 23 " --> pdb=" O LEU C 19 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N HIS C 28 " --> pdb=" O GLN C 24 " (cutoff:3.500A) removed outlier: 3.681A pdb=" N ASP C 33 " --> pdb=" O ALA C 29 " (cutoff:3.500A) Processing helix chain 'C' and resid 37 through 65 removed outlier: 3.562A pdb=" N ALA C 41 " --> pdb=" O TRP C 37 " (cutoff:3.500A) removed outlier: 3.989A pdb=" N PHE C 49 " --> pdb=" O ARG C 45 " (cutoff:3.500A) removed outlier: 4.280A pdb=" N ASP C 50 " --> pdb=" O ALA C 46 " (cutoff:3.500A) removed outlier: 3.740A pdb=" N GLU C 51 " --> pdb=" O GLU C 47 " (cutoff:3.500A) removed outlier: 3.865A pdb=" N ALA C 55 " --> pdb=" O GLU C 51 " (cutoff:3.500A) removed outlier: 3.660A pdb=" N GLU C 56 " --> pdb=" O MET C 52 " (cutoff:3.500A) removed outlier: 3.831A pdb=" N ARG C 61 " --> pdb=" O VAL C 57 " (cutoff:3.500A) removed outlier: 3.850A pdb=" N ILE C 62 " --> pdb=" O LEU C 58 " (cutoff:3.500A) removed outlier: 3.850A pdb=" N LEU C 63 " --> pdb=" O THR C 59 " (cutoff:3.500A) removed outlier: 3.675A pdb=" N LEU C 64 " --> pdb=" O ASP C 60 " (cutoff:3.500A) Processing helix chain 'C' and resid 82 through 110 removed outlier: 3.717A pdb=" N ARG C 91 " --> pdb=" O PHE C 87 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N GLU C 92 " --> pdb=" O GLN C 88 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N ILE C 98 " --> pdb=" O GLU C 94 " (cutoff:3.500A) removed outlier: 4.384A pdb=" N ASP C 99 " --> pdb=" O LEU C 95 " (cutoff:3.500A) removed outlier: 4.065A pdb=" N ARG C 100 " --> pdb=" O GLU C 96 " (cutoff:3.500A) removed outlier: 3.604A pdb=" N ILE C 105 " --> pdb=" O LEU C 101 " (cutoff:3.500A) removed outlier: 4.330A pdb=" N GLU C 106 " --> pdb=" O ARG C 102 " (cutoff:3.500A) removed outlier: 4.203A pdb=" N VAL C 107 " --> pdb=" O ARG C 103 " (cutoff:3.500A) Processing helix chain 'C' and resid 114 through 145 removed outlier: 3.992A pdb=" N VAL C 119 " --> pdb=" O THR C 115 " (cutoff:3.500A) removed outlier: 3.651A pdb=" N ASP C 126 " --> pdb=" O ALA C 122 " (cutoff:3.500A) removed outlier: 3.693A pdb=" N GLU C 127 " --> pdb=" O ILE C 123 " (cutoff:3.500A) removed outlier: 4.116A pdb=" N ASP C 132 " --> pdb=" O GLU C 128 " (cutoff:3.500A) removed outlier: 4.216A pdb=" N TYR C 133 " --> pdb=" O HIS C 129 " (cutoff:3.500A) removed outlier: 4.001A pdb=" N ASP C 139 " --> pdb=" O GLU C 135 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N LEU C 144 " --> pdb=" O LEU C 140 " (cutoff:3.500A) Processing helix chain 'C' and resid 145 through 151 Processing helix chain 'D' and resid 4 through 35 removed outlier: 3.797A pdb=" N GLN D 14 " --> pdb=" O PHE D 10 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N ALA D 17 " --> pdb=" O GLU D 13 " (cutoff:3.500A) removed outlier: 3.580A pdb=" N THR D 20 " --> pdb=" O THR D 16 " (cutoff:3.500A) removed outlier: 3.602A pdb=" N ASN D 23 " --> pdb=" O LEU D 19 " (cutoff:3.500A) removed outlier: 3.705A pdb=" N HIS D 28 " --> pdb=" O GLN D 24 " (cutoff:3.500A) Processing helix chain 'D' and resid 37 through 65 removed outlier: 3.804A pdb=" N ASP D 50 " --> pdb=" O ALA D 46 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N GLU D 51 " --> pdb=" O GLU D 47 " (cutoff:3.500A) removed outlier: 3.715A pdb=" N GLU D 56 " --> pdb=" O MET D 52 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N VAL D 57 " --> pdb=" O ARG D 53 " (cutoff:3.500A) removed outlier: 3.939A pdb=" N ARG D 61 " --> pdb=" O VAL D 57 " (cutoff:3.500A) removed outlier: 3.983A pdb=" N ILE D 62 " --> pdb=" O LEU D 58 " (cutoff:3.500A) removed outlier: 3.755A pdb=" N LEU D 63 " --> pdb=" O THR D 59 " (cutoff:3.500A) Processing helix chain 'D' and resid 82 through 110 removed outlier: 3.603A pdb=" N MET D 86 " --> pdb=" O SER D 82 " (cutoff:3.500A) removed outlier: 3.906A pdb=" N ARG D 91 " --> pdb=" O PHE D 87 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N GLU D 92 " --> pdb=" O GLN D 88 " (cutoff:3.500A) removed outlier: 3.803A pdb=" N ILE D 98 " --> pdb=" O GLU D 94 " (cutoff:3.500A) removed outlier: 4.457A pdb=" N ASP D 99 " --> pdb=" O LEU D 95 " (cutoff:3.500A) removed outlier: 4.115A pdb=" N ARG D 100 " --> pdb=" O GLU D 96 " (cutoff:3.500A) removed outlier: 3.593A pdb=" N ILE D 105 " --> pdb=" O LEU D 101 " (cutoff:3.500A) removed outlier: 4.263A pdb=" N GLU D 106 " --> pdb=" O ARG D 102 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N VAL D 107 " --> pdb=" O ARG D 103 " (cutoff:3.500A) Processing helix chain 'D' and resid 114 through 145 removed outlier: 3.604A pdb=" N ASP D 126 " --> pdb=" O ALA D 122 " (cutoff:3.500A) removed outlier: 3.667A pdb=" N GLU D 127 " --> pdb=" O ILE D 123 " (cutoff:3.500A) removed outlier: 4.316A pdb=" N ASP D 132 " --> pdb=" O GLU D 128 " (cutoff:3.500A) removed outlier: 4.624A pdb=" N TYR D 133 " --> pdb=" O HIS D 129 " (cutoff:3.500A) removed outlier: 3.667A pdb=" N LEU D 134 " --> pdb=" O HIS D 130 " (cutoff:3.500A) removed outlier: 4.008A pdb=" N ASP D 139 " --> pdb=" O GLU D 135 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N LEU D 144 " --> pdb=" O LEU D 140 " (cutoff:3.500A) Processing helix chain 'D' and resid 145 through 151 Processing helix chain 'F' and resid 4 through 33 removed outlier: 3.919A pdb=" N GLN F 14 " --> pdb=" O PHE F 10 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N ALA F 17 " --> pdb=" O GLU F 13 " (cutoff:3.500A) removed outlier: 3.608A pdb=" N THR F 20 " --> pdb=" O THR F 16 " (cutoff:3.500A) removed outlier: 3.705A pdb=" N ASN F 23 " --> pdb=" O LEU F 19 " (cutoff:3.500A) removed outlier: 3.639A pdb=" N HIS F 28 " --> pdb=" O GLN F 24 " (cutoff:3.500A) removed outlier: 3.715A pdb=" N ASP F 33 " --> pdb=" O ALA F 29 " (cutoff:3.500A) Processing helix chain 'F' and resid 37 through 65 removed outlier: 3.617A pdb=" N ALA F 41 " --> pdb=" O TRP F 37 " (cutoff:3.500A) removed outlier: 3.734A pdb=" N PHE F 49 " --> pdb=" O ARG F 45 " (cutoff:3.500A) removed outlier: 3.948A pdb=" N ASP F 50 " --> pdb=" O ALA F 46 " (cutoff:3.500A) removed outlier: 3.608A pdb=" N GLU F 51 " --> pdb=" O GLU F 47 " (cutoff:3.500A) removed outlier: 4.006A pdb=" N VAL F 57 " --> pdb=" O ARG F 53 " (cutoff:3.500A) removed outlier: 3.549A pdb=" N LEU F 58 " --> pdb=" O HIS F 54 " (cutoff:3.500A) removed outlier: 3.850A pdb=" N ILE F 62 " --> pdb=" O LEU F 58 " (cutoff:3.500A) removed outlier: 3.724A pdb=" N LEU F 63 " --> pdb=" O THR F 59 " (cutoff:3.500A) removed outlier: 3.668A pdb=" N LEU F 64 " --> pdb=" O ASP F 60 " (cutoff:3.500A) Processing helix chain 'F' and resid 82 through 110 removed outlier: 3.555A pdb=" N ASP F 90 " --> pdb=" O MET F 86 " (cutoff:3.500A) removed outlier: 3.831A pdb=" N ARG F 91 " --> pdb=" O PHE F 87 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N GLU F 92 " --> pdb=" O GLN F 88 " (cutoff:3.500A) removed outlier: 3.690A pdb=" N ILE F 98 " --> pdb=" O GLU F 94 " (cutoff:3.500A) removed outlier: 4.455A pdb=" N ASP F 99 " --> pdb=" O LEU F 95 " (cutoff:3.500A) removed outlier: 4.048A pdb=" N ARG F 100 " --> pdb=" O GLU F 96 " (cutoff:3.500A) removed outlier: 3.757A pdb=" N ILE F 105 " --> pdb=" O LEU F 101 " (cutoff:3.500A) removed outlier: 4.321A pdb=" N GLU F 106 " --> pdb=" O ARG F 102 " (cutoff:3.500A) removed outlier: 3.871A pdb=" N VAL F 107 " --> pdb=" O ARG F 103 " (cutoff:3.500A) Processing helix chain 'F' and resid 114 through 145 removed outlier: 3.661A pdb=" N ALA F 122 " --> pdb=" O ASN F 118 " (cutoff:3.500A) removed outlier: 4.060A pdb=" N ASP F 126 " --> pdb=" O ALA F 122 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N GLU F 127 " --> pdb=" O ILE F 123 " (cutoff:3.500A) removed outlier: 4.340A pdb=" N ASP F 132 " --> pdb=" O GLU F 128 " (cutoff:3.500A) removed outlier: 4.892A pdb=" N TYR F 133 " --> pdb=" O HIS F 129 " (cutoff:3.500A) removed outlier: 3.615A pdb=" N LEU F 138 " --> pdb=" O LEU F 134 " (cutoff:3.500A) removed outlier: 4.231A pdb=" N ASP F 139 " --> pdb=" O GLU F 135 " (cutoff:3.500A) removed outlier: 3.601A pdb=" N LEU F 140 " --> pdb=" O THR F 136 " (cutoff:3.500A) removed outlier: 3.603A pdb=" N LEU F 144 " --> pdb=" O LEU F 140 " (cutoff:3.500A) Processing helix chain 'F' and resid 145 through 151 Processing helix chain 'E' and resid 4 through 35 removed outlier: 3.761A pdb=" N GLN E 14 " --> pdb=" O PHE E 10 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N THR E 16 " --> pdb=" O ASN E 12 " (cutoff:3.500A) removed outlier: 3.883A pdb=" N ALA E 17 " --> pdb=" O GLU E 13 " (cutoff:3.500A) removed outlier: 3.594A pdb=" N ASN E 23 " --> pdb=" O LEU E 19 " (cutoff:3.500A) removed outlier: 3.727A pdb=" N HIS E 28 " --> pdb=" O GLN E 24 " (cutoff:3.500A) Processing helix chain 'E' and resid 37 through 65 removed outlier: 3.649A pdb=" N ALA E 41 " --> pdb=" O TRP E 37 " (cutoff:3.500A) removed outlier: 3.826A pdb=" N PHE E 49 " --> pdb=" O ARG E 45 " (cutoff:3.500A) removed outlier: 3.956A pdb=" N ASP E 50 " --> pdb=" O ALA E 46 " (cutoff:3.500A) removed outlier: 3.819A pdb=" N GLU E 51 " --> pdb=" O GLU E 47 " (cutoff:3.500A) removed outlier: 3.876A pdb=" N VAL E 57 " --> pdb=" O ARG E 53 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N LEU E 58 " --> pdb=" O HIS E 54 " (cutoff:3.500A) removed outlier: 3.699A pdb=" N ILE E 62 " --> pdb=" O LEU E 58 " (cutoff:3.500A) removed outlier: 3.771A pdb=" N LEU E 63 " --> pdb=" O THR E 59 " (cutoff:3.500A) Processing helix chain 'E' and resid 82 through 110 removed outlier: 3.580A pdb=" N MET E 86 " --> pdb=" O SER E 82 " (cutoff:3.500A) removed outlier: 3.899A pdb=" N ARG E 91 " --> pdb=" O PHE E 87 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N GLU E 92 " --> pdb=" O GLN E 88 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N ILE E 98 " --> pdb=" O GLU E 94 " (cutoff:3.500A) removed outlier: 4.381A pdb=" N ASP E 99 " --> pdb=" O LEU E 95 " (cutoff:3.500A) removed outlier: 4.088A pdb=" N ARG E 100 " --> pdb=" O GLU E 96 " (cutoff:3.500A) removed outlier: 3.690A pdb=" N ILE E 105 " --> pdb=" O LEU E 101 " (cutoff:3.500A) removed outlier: 4.083A pdb=" N GLU E 106 " --> pdb=" O ARG E 102 " (cutoff:3.500A) removed outlier: 3.668A pdb=" N VAL E 107 " --> pdb=" O ARG E 103 " (cutoff:3.500A) Processing helix chain 'E' and resid 114 through 145 removed outlier: 3.775A pdb=" N ASP E 126 " --> pdb=" O ALA E 122 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N GLU E 128 " --> pdb=" O LEU E 124 " (cutoff:3.500A) removed outlier: 3.956A pdb=" N ASP E 132 " --> pdb=" O GLU E 128 " (cutoff:3.500A) removed outlier: 4.761A pdb=" N TYR E 133 " --> pdb=" O HIS E 129 " (cutoff:3.500A) removed outlier: 3.716A pdb=" N ASP E 139 " --> pdb=" O GLU E 135 " (cutoff:3.500A) removed outlier: 3.500A pdb=" N LEU E 140 " --> pdb=" O THR E 136 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N LEU E 144 " --> pdb=" O LEU E 140 " (cutoff:3.500A) Processing helix chain 'E' and resid 145 through 151 Processing helix chain 'G' and resid 4 through 35 removed outlier: 3.616A pdb=" N GLN G 14 " --> pdb=" O PHE G 10 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N THR G 16 " --> pdb=" O ASN G 12 " (cutoff:3.500A) removed outlier: 3.959A pdb=" N ALA G 17 " --> pdb=" O GLU G 13 " (cutoff:3.500A) removed outlier: 3.670A pdb=" N THR G 20 " --> pdb=" O THR G 16 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N ASN G 23 " --> pdb=" O LEU G 19 " (cutoff:3.500A) removed outlier: 3.844A pdb=" N HIS G 28 " --> pdb=" O GLN G 24 " (cutoff:3.500A) Processing helix chain 'G' and resid 37 through 65 removed outlier: 3.583A pdb=" N ALA G 41 " --> pdb=" O TRP G 37 " (cutoff:3.500A) removed outlier: 3.763A pdb=" N PHE G 49 " --> pdb=" O ARG G 45 " (cutoff:3.500A) removed outlier: 3.824A pdb=" N ASP G 50 " --> pdb=" O ALA G 46 " (cutoff:3.500A) removed outlier: 3.680A pdb=" N GLU G 51 " --> pdb=" O GLU G 47 " (cutoff:3.500A) removed outlier: 3.958A pdb=" N VAL G 57 " --> pdb=" O ARG G 53 " (cutoff:3.500A) removed outlier: 3.841A pdb=" N LEU G 58 " --> pdb=" O HIS G 54 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N ILE G 62 " --> pdb=" O LEU G 58 " (cutoff:3.500A) removed outlier: 3.777A pdb=" N LEU G 63 " --> pdb=" O THR G 59 " (cutoff:3.500A) removed outlier: 3.868A pdb=" N LEU G 64 " --> pdb=" O ASP G 60 " (cutoff:3.500A) Processing helix chain 'G' and resid 82 through 111 removed outlier: 3.855A pdb=" N ARG G 91 " --> pdb=" O PHE G 87 " (cutoff:3.500A) removed outlier: 3.598A pdb=" N GLU G 92 " --> pdb=" O GLN G 88 " (cutoff:3.500A) removed outlier: 3.632A pdb=" N ILE G 98 " --> pdb=" O GLU G 94 " (cutoff:3.500A) removed outlier: 4.333A pdb=" N ASP G 99 " --> pdb=" O LEU G 95 " (cutoff:3.500A) removed outlier: 3.981A pdb=" N ARG G 100 " --> pdb=" O GLU G 96 " (cutoff:3.500A) removed outlier: 4.241A pdb=" N GLU G 106 " --> pdb=" O ARG G 102 " (cutoff:3.500A) removed outlier: 4.107A pdb=" N VAL G 107 " --> pdb=" O ARG G 103 " (cutoff:3.500A) Processing helix chain 'G' and resid 114 through 145 removed outlier: 4.065A pdb=" N ASP G 126 " --> pdb=" O ALA G 122 " (cutoff:3.500A) removed outlier: 4.290A pdb=" N ASP G 132 " --> pdb=" O GLU G 128 " (cutoff:3.500A) removed outlier: 4.747A pdb=" N TYR G 133 " --> pdb=" O HIS G 129 " (cutoff:3.500A) removed outlier: 3.680A pdb=" N ASP G 139 " --> pdb=" O GLU G 135 " (cutoff:3.500A) removed outlier: 3.730A pdb=" N LEU G 144 " --> pdb=" O LEU G 140 " (cutoff:3.500A) Processing helix chain 'G' and resid 145 through 151 removed outlier: 3.550A pdb=" N TYR G 149 " --> pdb=" O GLY G 145 " (cutoff:3.500A) Processing helix chain 'H' and resid 4 through 35 removed outlier: 3.710A pdb=" N GLN H 14 " --> pdb=" O PHE H 10 " (cutoff:3.500A) removed outlier: 3.880A pdb=" N ALA H 17 " --> pdb=" O GLU H 13 " (cutoff:3.500A) removed outlier: 3.662A pdb=" N THR H 20 " --> pdb=" O THR H 16 " (cutoff:3.500A) removed outlier: 3.648A pdb=" N ASN H 23 " --> pdb=" O LEU H 19 " (cutoff:3.500A) removed outlier: 3.688A pdb=" N HIS H 28 " --> pdb=" O GLN H 24 " (cutoff:3.500A) Processing helix chain 'H' and resid 38 through 65 removed outlier: 3.767A pdb=" N PHE H 49 " --> pdb=" O ARG H 45 " (cutoff:3.500A) removed outlier: 3.846A pdb=" N ASP H 50 " --> pdb=" O ALA H 46 " (cutoff:3.500A) removed outlier: 3.732A pdb=" N GLU H 51 " --> pdb=" O GLU H 47 " (cutoff:3.500A) removed outlier: 3.920A pdb=" N VAL H 57 " --> pdb=" O ARG H 53 " (cutoff:3.500A) removed outlier: 3.806A pdb=" N ILE H 62 " --> pdb=" O LEU H 58 " (cutoff:3.500A) removed outlier: 3.819A pdb=" N LEU H 63 " --> pdb=" O THR H 59 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N LEU H 64 " --> pdb=" O ASP H 60 " (cutoff:3.500A) Processing helix chain 'H' and resid 82 through 110 removed outlier: 3.576A pdb=" N MET H 86 " --> pdb=" O SER H 82 " (cutoff:3.500A) removed outlier: 3.833A pdb=" N ARG H 91 " --> pdb=" O PHE H 87 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N GLU H 92 " --> pdb=" O GLN H 88 " (cutoff:3.500A) removed outlier: 3.841A pdb=" N ILE H 98 " --> pdb=" O GLU H 94 " (cutoff:3.500A) removed outlier: 4.451A pdb=" N ASP H 99 " --> pdb=" O LEU H 95 " (cutoff:3.500A) removed outlier: 4.206A pdb=" N ARG H 100 " --> pdb=" O GLU H 96 " (cutoff:3.500A) removed outlier: 3.550A pdb=" N ILE H 105 " --> pdb=" O LEU H 101 " (cutoff:3.500A) removed outlier: 3.830A pdb=" N GLU H 106 " --> pdb=" O ARG H 102 " (cutoff:3.500A) removed outlier: 4.010A pdb=" N VAL H 107 " --> pdb=" O ARG H 103 " (cutoff:3.500A) removed outlier: 3.743A pdb=" N ALA H 110 " --> pdb=" O GLU H 106 " (cutoff:3.500A) Processing helix chain 'H' and resid 114 through 145 removed outlier: 3.719A pdb=" N ASP H 126 " --> pdb=" O ALA H 122 " (cutoff:3.500A) removed outlier: 3.931A pdb=" N ASP H 132 " --> pdb=" O GLU H 128 " (cutoff:3.500A) removed outlier: 4.751A pdb=" N TYR H 133 " --> pdb=" O HIS H 129 " (cutoff:3.500A) removed outlier: 3.701A pdb=" N ASP H 139 " --> pdb=" O GLU H 135 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N LEU H 140 " --> pdb=" O THR H 136 " (cutoff:3.500A) Processing helix chain 'H' and resid 145 through 151 removed outlier: 3.596A pdb=" N TYR H 149 " --> pdb=" O GLY H 145 " (cutoff:3.500A) Processing helix chain 'I' and resid 4 through 35 removed outlier: 3.670A pdb=" N ALA I 17 " --> pdb=" O GLU I 13 " (cutoff:3.500A) removed outlier: 3.731A pdb=" N THR I 20 " --> pdb=" O THR I 16 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N ASN I 23 " --> pdb=" O LEU I 19 " (cutoff:3.500A) removed outlier: 3.607A pdb=" N HIS I 28 " --> pdb=" O GLN I 24 " (cutoff:3.500A) Processing helix chain 'I' and resid 37 through 65 removed outlier: 3.754A pdb=" N PHE I 49 " --> pdb=" O ARG I 45 " (cutoff:3.500A) removed outlier: 4.107A pdb=" N ASP I 50 " --> pdb=" O ALA I 46 " (cutoff:3.500A) removed outlier: 3.656A pdb=" N GLU I 51 " --> pdb=" O GLU I 47 " (cutoff:3.500A) removed outlier: 3.926A pdb=" N VAL I 57 " --> pdb=" O ARG I 53 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N LEU I 58 " --> pdb=" O HIS I 54 " (cutoff:3.500A) removed outlier: 3.918A pdb=" N ILE I 62 " --> pdb=" O LEU I 58 " (cutoff:3.500A) removed outlier: 3.803A pdb=" N LEU I 63 " --> pdb=" O THR I 59 " (cutoff:3.500A) removed outlier: 3.850A pdb=" N LEU I 64 " --> pdb=" O ASP I 60 " (cutoff:3.500A) Processing helix chain 'I' and resid 82 through 111 removed outlier: 3.655A pdb=" N ASP I 90 " --> pdb=" O MET I 86 " (cutoff:3.500A) removed outlier: 4.050A pdb=" N ARG I 91 " --> pdb=" O PHE I 87 " (cutoff:3.500A) removed outlier: 3.644A pdb=" N GLU I 92 " --> pdb=" O GLN I 88 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N ILE I 98 " --> pdb=" O GLU I 94 " (cutoff:3.500A) removed outlier: 4.413A pdb=" N ASP I 99 " --> pdb=" O LEU I 95 " (cutoff:3.500A) removed outlier: 4.238A pdb=" N ARG I 100 " --> pdb=" O GLU I 96 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N ILE I 105 " --> pdb=" O LEU I 101 " (cutoff:3.500A) removed outlier: 4.304A pdb=" N GLU I 106 " --> pdb=" O ARG I 102 " (cutoff:3.500A) removed outlier: 4.067A pdb=" N VAL I 107 " --> pdb=" O ARG I 103 " (cutoff:3.500A) Processing helix chain 'I' and resid 114 through 129 removed outlier: 3.558A pdb=" N VAL I 119 " --> pdb=" O THR I 115 " (cutoff:3.500A) removed outlier: 3.738A pdb=" N ASP I 126 " --> pdb=" O ALA I 122 " (cutoff:3.500A) Processing helix chain 'I' and resid 130 through 145 removed outlier: 3.746A pdb=" N ASP I 139 " --> pdb=" O GLU I 135 " (cutoff:3.500A) Processing helix chain 'I' and resid 145 through 151 Processing helix chain 'J' and resid 4 through 36 removed outlier: 3.731A pdb=" N GLN J 14 " --> pdb=" O PHE J 10 " (cutoff:3.500A) removed outlier: 3.933A pdb=" N ALA J 17 " --> pdb=" O GLU J 13 " (cutoff:3.500A) removed outlier: 3.600A pdb=" N THR J 20 " --> pdb=" O THR J 16 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N ASN J 23 " --> pdb=" O LEU J 19 " (cutoff:3.500A) removed outlier: 3.649A pdb=" N HIS J 28 " --> pdb=" O GLN J 24 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N HIS J 34 " --> pdb=" O LYS J 30 " (cutoff:3.500A) Processing helix chain 'J' and resid 37 through 65 removed outlier: 3.538A pdb=" N ALA J 41 " --> pdb=" O TRP J 37 " (cutoff:3.500A) removed outlier: 3.677A pdb=" N PHE J 49 " --> pdb=" O ARG J 45 " (cutoff:3.500A) removed outlier: 4.000A pdb=" N ASP J 50 " --> pdb=" O ALA J 46 " (cutoff:3.500A) removed outlier: 3.672A pdb=" N GLU J 51 " --> pdb=" O GLU J 47 " (cutoff:3.500A) removed outlier: 3.809A pdb=" N VAL J 57 " --> pdb=" O ARG J 53 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N LEU J 58 " --> pdb=" O HIS J 54 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N ARG J 61 " --> pdb=" O VAL J 57 " (cutoff:3.500A) removed outlier: 3.746A pdb=" N ILE J 62 " --> pdb=" O LEU J 58 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N LEU J 63 " --> pdb=" O THR J 59 " (cutoff:3.500A) Processing helix chain 'J' and resid 82 through 111 removed outlier: 3.883A pdb=" N ASP J 90 " --> pdb=" O MET J 86 " (cutoff:3.500A) removed outlier: 3.790A pdb=" N ARG J 91 " --> pdb=" O PHE J 87 " (cutoff:3.500A) removed outlier: 3.578A pdb=" N GLU J 92 " --> pdb=" O GLN J 88 " (cutoff:3.500A) removed outlier: 3.824A pdb=" N ILE J 98 " --> pdb=" O GLU J 94 " (cutoff:3.500A) removed outlier: 4.478A pdb=" N ASP J 99 " --> pdb=" O LEU J 95 " (cutoff:3.500A) removed outlier: 4.042A pdb=" N ARG J 100 " --> pdb=" O GLU J 96 " (cutoff:3.500A) removed outlier: 3.595A pdb=" N ILE J 105 " --> pdb=" O LEU J 101 " (cutoff:3.500A) removed outlier: 3.777A pdb=" N GLU J 106 " --> pdb=" O ARG J 102 " (cutoff:3.500A) removed outlier: 3.824A pdb=" N VAL J 107 " --> pdb=" O ARG J 103 " (cutoff:3.500A) removed outlier: 3.595A pdb=" N ALA J 110 " --> pdb=" O GLU J 106 " (cutoff:3.500A) Processing helix chain 'J' and resid 114 through 145 removed outlier: 3.504A pdb=" N ALA J 122 " --> pdb=" O ASN J 118 " (cutoff:3.500A) removed outlier: 3.976A pdb=" N ASP J 132 " --> pdb=" O GLU J 128 " (cutoff:3.500A) removed outlier: 4.980A pdb=" N TYR J 133 " --> pdb=" O HIS J 129 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N LEU J 134 " --> pdb=" O HIS J 130 " (cutoff:3.500A) removed outlier: 4.457A pdb=" N ASP J 139 " --> pdb=" O GLU J 135 " (cutoff:3.500A) removed outlier: 3.720A pdb=" N LEU J 140 " --> pdb=" O THR J 136 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N LEU J 144 " --> pdb=" O LEU J 140 " (cutoff:3.500A) Processing helix chain 'J' and resid 145 through 151 Processing helix chain 'K' and resid 4 through 35 removed outlier: 3.809A pdb=" N GLN K 14 " --> pdb=" O PHE K 10 " (cutoff:3.500A) removed outlier: 3.717A pdb=" N ALA K 17 " --> pdb=" O GLU K 13 " (cutoff:3.500A) removed outlier: 3.781A pdb=" N THR K 20 " --> pdb=" O THR K 16 " (cutoff:3.500A) removed outlier: 3.834A pdb=" N ASN K 23 " --> pdb=" O LEU K 19 " (cutoff:3.500A) removed outlier: 3.833A pdb=" N HIS K 28 " --> pdb=" O GLN K 24 " (cutoff:3.500A) Processing helix chain 'K' and resid 37 through 65 removed outlier: 3.636A pdb=" N PHE K 49 " --> pdb=" O ARG K 45 " (cutoff:3.500A) removed outlier: 3.770A pdb=" N ASP K 50 " --> pdb=" O ALA K 46 " (cutoff:3.500A) removed outlier: 3.669A pdb=" N GLU K 51 " --> pdb=" O GLU K 47 " (cutoff:3.500A) removed outlier: 4.006A pdb=" N VAL K 57 " --> pdb=" O ARG K 53 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N ILE K 62 " --> pdb=" O LEU K 58 " (cutoff:3.500A) removed outlier: 3.797A pdb=" N LEU K 63 " --> pdb=" O THR K 59 " (cutoff:3.500A) removed outlier: 3.747A pdb=" N LEU K 64 " --> pdb=" O ASP K 60 " (cutoff:3.500A) Processing helix chain 'K' and resid 82 through 111 removed outlier: 3.844A pdb=" N ARG K 91 " --> pdb=" O PHE K 87 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N GLU K 92 " --> pdb=" O GLN K 88 " (cutoff:3.500A) removed outlier: 3.879A pdb=" N ILE K 98 " --> pdb=" O GLU K 94 " (cutoff:3.500A) removed outlier: 4.396A pdb=" N ASP K 99 " --> pdb=" O LEU K 95 " (cutoff:3.500A) removed outlier: 4.136A pdb=" N ARG K 100 " --> pdb=" O GLU K 96 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N ILE K 105 " --> pdb=" O LEU K 101 " (cutoff:3.500A) removed outlier: 4.022A pdb=" N GLU K 106 " --> pdb=" O ARG K 102 " (cutoff:3.500A) removed outlier: 4.158A pdb=" N VAL K 107 " --> pdb=" O ARG K 103 " (cutoff:3.500A) Processing helix chain 'K' and resid 114 through 129 removed outlier: 4.126A pdb=" N ASP K 126 " --> pdb=" O ALA K 122 " (cutoff:3.500A) removed outlier: 3.907A pdb=" N GLU K 127 " --> pdb=" O ILE K 123 " (cutoff:3.500A) removed outlier: 3.591A pdb=" N GLU K 128 " --> pdb=" O LEU K 124 " (cutoff:3.500A) Processing helix chain 'K' and resid 130 through 145 removed outlier: 3.637A pdb=" N ASP K 139 " --> pdb=" O GLU K 135 " (cutoff:3.500A) removed outlier: 3.742A pdb=" N LEU K 144 " --> pdb=" O LEU K 140 " (cutoff:3.500A) Processing helix chain 'K' and resid 145 through 151 Processing helix chain 'L' and resid 4 through 36 removed outlier: 3.606A pdb=" N PHE L 10 " --> pdb=" O GLU L 6 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N ALA L 17 " --> pdb=" O GLU L 13 " (cutoff:3.500A) removed outlier: 3.653A pdb=" N THR L 20 " --> pdb=" O THR L 16 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N ASN L 23 " --> pdb=" O LEU L 19 " (cutoff:3.500A) removed outlier: 3.593A pdb=" N HIS L 28 " --> pdb=" O GLN L 24 " (cutoff:3.500A) Processing helix chain 'L' and resid 37 through 65 removed outlier: 3.559A pdb=" N ALA L 41 " --> pdb=" O TRP L 37 " (cutoff:3.500A) removed outlier: 3.601A pdb=" N PHE L 49 " --> pdb=" O ARG L 45 " (cutoff:3.500A) removed outlier: 4.024A pdb=" N ASP L 50 " --> pdb=" O ALA L 46 " (cutoff:3.500A) removed outlier: 3.875A pdb=" N GLU L 51 " --> pdb=" O GLU L 47 " (cutoff:3.500A) removed outlier: 3.706A pdb=" N LEU L 58 " --> pdb=" O HIS L 54 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N ILE L 62 " --> pdb=" O LEU L 58 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N LEU L 63 " --> pdb=" O THR L 59 " (cutoff:3.500A) removed outlier: 3.856A pdb=" N LEU L 64 " --> pdb=" O ASP L 60 " (cutoff:3.500A) Processing helix chain 'L' and resid 82 through 110 removed outlier: 3.792A pdb=" N ARG L 91 " --> pdb=" O PHE L 87 " (cutoff:3.500A) removed outlier: 3.605A pdb=" N GLU L 92 " --> pdb=" O GLN L 88 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N ILE L 98 " --> pdb=" O GLU L 94 " (cutoff:3.500A) removed outlier: 4.400A pdb=" N ASP L 99 " --> pdb=" O LEU L 95 " (cutoff:3.500A) removed outlier: 4.090A pdb=" N ARG L 100 " --> pdb=" O GLU L 96 " (cutoff:3.500A) removed outlier: 3.780A pdb=" N ILE L 105 " --> pdb=" O LEU L 101 " (cutoff:3.500A) removed outlier: 4.181A pdb=" N GLU L 106 " --> pdb=" O ARG L 102 " (cutoff:3.500A) removed outlier: 3.873A pdb=" N VAL L 107 " --> pdb=" O ARG L 103 " (cutoff:3.500A) Processing helix chain 'L' and resid 114 through 145 removed outlier: 3.621A pdb=" N VAL L 119 " --> pdb=" O THR L 115 " (cutoff:3.500A) removed outlier: 3.984A pdb=" N ASP L 126 " --> pdb=" O ALA L 122 " (cutoff:3.500A) removed outlier: 3.612A pdb=" N GLU L 127 " --> pdb=" O ILE L 123 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N HIS L 129 " --> pdb=" O ALA L 125 " (cutoff:3.500A) removed outlier: 4.098A pdb=" N ASP L 132 " --> pdb=" O GLU L 128 " (cutoff:3.500A) removed outlier: 4.321A pdb=" N TYR L 133 " --> pdb=" O HIS L 129 " (cutoff:3.500A) removed outlier: 4.067A pdb=" N ASP L 139 " --> pdb=" O GLU L 135 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N LEU L 140 " --> pdb=" O THR L 136 " (cutoff:3.500A) Processing helix chain 'L' and resid 145 through 151 removed outlier: 3.546A pdb=" N TYR L 149 " --> pdb=" O GLY L 145 " (cutoff:3.500A) Processing helix chain 'M' and resid 4 through 35 removed outlier: 3.632A pdb=" N PHE M 10 " --> pdb=" O GLU M 6 " (cutoff:3.500A) removed outlier: 3.889A pdb=" N GLN M 14 " --> pdb=" O PHE M 10 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N ALA M 17 " --> pdb=" O GLU M 13 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N THR M 20 " --> pdb=" O THR M 16 " (cutoff:3.500A) removed outlier: 3.531A pdb=" N ASN M 23 " --> pdb=" O LEU M 19 " (cutoff:3.500A) removed outlier: 3.710A pdb=" N HIS M 28 " --> pdb=" O GLN M 24 " (cutoff:3.500A) Processing helix chain 'M' and resid 37 through 65 removed outlier: 3.523A pdb=" N ALA M 41 " --> pdb=" O TRP M 37 " (cutoff:3.500A) removed outlier: 3.919A pdb=" N ASP M 50 " --> pdb=" O ALA M 46 " (cutoff:3.500A) removed outlier: 3.784A pdb=" N GLU M 51 " --> pdb=" O GLU M 47 " (cutoff:3.500A) removed outlier: 3.970A pdb=" N VAL M 57 " --> pdb=" O ARG M 53 " (cutoff:3.500A) removed outlier: 3.733A pdb=" N ILE M 62 " --> pdb=" O LEU M 58 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N LEU M 63 " --> pdb=" O THR M 59 " (cutoff:3.500A) Processing helix chain 'M' and resid 82 through 111 removed outlier: 3.587A pdb=" N MET M 86 " --> pdb=" O SER M 82 " (cutoff:3.500A) removed outlier: 3.899A pdb=" N ARG M 91 " --> pdb=" O PHE M 87 " (cutoff:3.500A) removed outlier: 3.614A pdb=" N GLU M 92 " --> pdb=" O GLN M 88 " (cutoff:3.500A) removed outlier: 3.759A pdb=" N ILE M 98 " --> pdb=" O GLU M 94 " (cutoff:3.500A) removed outlier: 4.489A pdb=" N ASP M 99 " --> pdb=" O LEU M 95 " (cutoff:3.500A) removed outlier: 4.069A pdb=" N ARG M 100 " --> pdb=" O GLU M 96 " (cutoff:3.500A) removed outlier: 3.683A pdb=" N ILE M 105 " --> pdb=" O LEU M 101 " (cutoff:3.500A) removed outlier: 4.152A pdb=" N GLU M 106 " --> pdb=" O ARG M 102 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N VAL M 107 " --> pdb=" O ARG M 103 " (cutoff:3.500A) removed outlier: 3.580A pdb=" N LYS M 111 " --> pdb=" O VAL M 107 " (cutoff:3.500A) Processing helix chain 'M' and resid 114 through 145 removed outlier: 3.512A pdb=" N ASN M 118 " --> pdb=" O ILE M 114 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N ASP M 126 " --> pdb=" O ALA M 122 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N GLU M 127 " --> pdb=" O ILE M 123 " (cutoff:3.500A) removed outlier: 3.900A pdb=" N ASP M 132 " --> pdb=" O GLU M 128 " (cutoff:3.500A) removed outlier: 4.673A pdb=" N TYR M 133 " --> pdb=" O HIS M 129 " (cutoff:3.500A) removed outlier: 3.883A pdb=" N ASP M 139 " --> pdb=" O GLU M 135 " (cutoff:3.500A) Processing helix chain 'M' and resid 145 through 151 Processing helix chain 'N' and resid 4 through 35 removed outlier: 3.616A pdb=" N PHE N 10 " --> pdb=" O GLU N 6 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N ALA N 17 " --> pdb=" O GLU N 13 " (cutoff:3.500A) removed outlier: 3.673A pdb=" N THR N 20 " --> pdb=" O THR N 16 " (cutoff:3.500A) removed outlier: 3.634A pdb=" N ASN N 23 " --> pdb=" O LEU N 19 " (cutoff:3.500A) removed outlier: 3.758A pdb=" N HIS N 28 " --> pdb=" O GLN N 24 " (cutoff:3.500A) Processing helix chain 'N' and resid 37 through 65 removed outlier: 3.617A pdb=" N ALA N 41 " --> pdb=" O TRP N 37 " (cutoff:3.500A) removed outlier: 3.981A pdb=" N PHE N 49 " --> pdb=" O ARG N 45 " (cutoff:3.500A) removed outlier: 4.106A pdb=" N ASP N 50 " --> pdb=" O ALA N 46 " (cutoff:3.500A) removed outlier: 3.767A pdb=" N GLU N 51 " --> pdb=" O GLU N 47 " (cutoff:3.500A) removed outlier: 3.680A pdb=" N VAL N 57 " --> pdb=" O ARG N 53 " (cutoff:3.500A) removed outlier: 3.581A pdb=" N LEU N 58 " --> pdb=" O HIS N 54 " (cutoff:3.500A) removed outlier: 3.653A pdb=" N ILE N 62 " --> pdb=" O LEU N 58 " (cutoff:3.500A) removed outlier: 3.846A pdb=" N LEU N 63 " --> pdb=" O THR N 59 " (cutoff:3.500A) removed outlier: 3.839A pdb=" N LEU N 64 " --> pdb=" O ASP N 60 " (cutoff:3.500A) Processing helix chain 'N' and resid 82 through 110 removed outlier: 3.508A pdb=" N MET N 86 " --> pdb=" O SER N 82 " (cutoff:3.500A) removed outlier: 3.705A pdb=" N ARG N 91 " --> pdb=" O PHE N 87 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N GLU N 92 " --> pdb=" O GLN N 88 " (cutoff:3.500A) removed outlier: 3.787A pdb=" N ILE N 98 " --> pdb=" O GLU N 94 " (cutoff:3.500A) removed outlier: 4.455A pdb=" N ASP N 99 " --> pdb=" O LEU N 95 " (cutoff:3.500A) removed outlier: 4.160A pdb=" N ARG N 100 " --> pdb=" O GLU N 96 " (cutoff:3.500A) removed outlier: 4.064A pdb=" N GLU N 106 " --> pdb=" O ARG N 102 " (cutoff:3.500A) removed outlier: 3.835A pdb=" N VAL N 107 " --> pdb=" O ARG N 103 " (cutoff:3.500A) Processing helix chain 'N' and resid 114 through 145 removed outlier: 3.869A pdb=" N ASP N 126 " --> pdb=" O ALA N 122 " (cutoff:3.500A) removed outlier: 4.310A pdb=" N ASP N 132 " --> pdb=" O GLU N 128 " (cutoff:3.500A) removed outlier: 4.780A pdb=" N TYR N 133 " --> pdb=" O HIS N 129 " (cutoff:3.500A) removed outlier: 3.506A pdb=" N LEU N 134 " --> pdb=" O HIS N 130 " (cutoff:3.500A) removed outlier: 3.941A pdb=" N ASP N 139 " --> pdb=" O GLU N 135 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N LEU N 140 " --> pdb=" O THR N 136 " (cutoff:3.500A) removed outlier: 3.591A pdb=" N LEU N 144 " --> pdb=" O LEU N 140 " (cutoff:3.500A) Processing helix chain 'N' and resid 145 through 151 Processing helix chain 'O' and resid 4 through 35 removed outlier: 3.542A pdb=" N GLN O 14 " --> pdb=" O PHE O 10 " (cutoff:3.500A) removed outlier: 3.811A pdb=" N ALA O 17 " --> pdb=" O GLU O 13 " (cutoff:3.500A) removed outlier: 3.608A pdb=" N ILE O 22 " --> pdb=" O GLU O 18 " (cutoff:3.500A) removed outlier: 4.215A pdb=" N ASN O 23 " --> pdb=" O LEU O 19 " (cutoff:3.500A) removed outlier: 3.727A pdb=" N GLN O 24 " --> pdb=" O THR O 20 " (cutoff:3.500A) removed outlier: 3.802A pdb=" N HIS O 28 " --> pdb=" O GLN O 24 " (cutoff:3.500A) Processing helix chain 'O' and resid 37 through 65 removed outlier: 3.881A pdb=" N PHE O 49 " --> pdb=" O ARG O 45 " (cutoff:3.500A) removed outlier: 4.255A pdb=" N ASP O 50 " --> pdb=" O ALA O 46 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N GLU O 51 " --> pdb=" O GLU O 47 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N GLU O 56 " --> pdb=" O MET O 52 " (cutoff:3.500A) removed outlier: 3.750A pdb=" N VAL O 57 " --> pdb=" O ARG O 53 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N LEU O 58 " --> pdb=" O HIS O 54 " (cutoff:3.500A) removed outlier: 3.681A pdb=" N LEU O 63 " --> pdb=" O THR O 59 " (cutoff:3.500A) Processing helix chain 'O' and resid 82 through 111 removed outlier: 4.050A pdb=" N MET O 86 " --> pdb=" O SER O 82 " (cutoff:3.500A) removed outlier: 3.726A pdb=" N PHE O 87 " --> pdb=" O VAL O 83 " (cutoff:3.500A) removed outlier: 3.615A pdb=" N ARG O 91 " --> pdb=" O PHE O 87 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N GLU O 92 " --> pdb=" O GLN O 88 " (cutoff:3.500A) removed outlier: 3.632A pdb=" N ILE O 98 " --> pdb=" O GLU O 94 " (cutoff:3.500A) removed outlier: 4.404A pdb=" N ASP O 99 " --> pdb=" O LEU O 95 " (cutoff:3.500A) removed outlier: 4.073A pdb=" N ARG O 100 " --> pdb=" O GLU O 96 " (cutoff:3.500A) removed outlier: 4.323A pdb=" N GLU O 106 " --> pdb=" O ARG O 102 " (cutoff:3.500A) removed outlier: 4.103A pdb=" N VAL O 107 " --> pdb=" O ARG O 103 " (cutoff:3.500A) Processing helix chain 'O' and resid 114 through 145 removed outlier: 3.911A pdb=" N ASP O 126 " --> pdb=" O ALA O 122 " (cutoff:3.500A) removed outlier: 4.030A pdb=" N ASP O 132 " --> pdb=" O GLU O 128 " (cutoff:3.500A) removed outlier: 4.732A pdb=" N TYR O 133 " --> pdb=" O HIS O 129 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N LEU O 134 " --> pdb=" O HIS O 130 " (cutoff:3.500A) removed outlier: 3.839A pdb=" N ASP O 139 " --> pdb=" O GLU O 135 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N LEU O 144 " --> pdb=" O LEU O 140 " (cutoff:3.500A) Processing helix chain 'O' and resid 146 through 151 Processing helix chain 'P' and resid 4 through 35 removed outlier: 3.820A pdb=" N GLN P 14 " --> pdb=" O PHE P 10 " (cutoff:3.500A) removed outlier: 3.742A pdb=" N ASN P 23 " --> pdb=" O LEU P 19 " (cutoff:3.500A) removed outlier: 3.919A pdb=" N HIS P 28 " --> pdb=" O GLN P 24 " (cutoff:3.500A) removed outlier: 3.750A pdb=" N ASP P 33 " --> pdb=" O ALA P 29 " (cutoff:3.500A) Processing helix chain 'P' and resid 37 through 65 removed outlier: 3.599A pdb=" N PHE P 49 " --> pdb=" O ARG P 45 " (cutoff:3.500A) removed outlier: 3.657A pdb=" N ASP P 50 " --> pdb=" O ALA P 46 " (cutoff:3.500A) removed outlier: 3.781A pdb=" N GLU P 51 " --> pdb=" O GLU P 47 " (cutoff:3.500A) removed outlier: 3.797A pdb=" N GLU P 56 " --> pdb=" O MET P 52 " (cutoff:3.500A) removed outlier: 4.102A pdb=" N VAL P 57 " --> pdb=" O ARG P 53 " (cutoff:3.500A) removed outlier: 3.886A pdb=" N LEU P 58 " --> pdb=" O HIS P 54 " (cutoff:3.500A) removed outlier: 3.797A pdb=" N LEU P 63 " --> pdb=" O THR P 59 " (cutoff:3.500A) removed outlier: 3.893A pdb=" N LEU P 64 " --> pdb=" O ASP P 60 " (cutoff:3.500A) Processing helix chain 'P' and resid 82 through 110 removed outlier: 3.585A pdb=" N MET P 86 " --> pdb=" O SER P 82 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N ASP P 90 " --> pdb=" O MET P 86 " (cutoff:3.500A) removed outlier: 3.917A pdb=" N ARG P 91 " --> pdb=" O PHE P 87 " (cutoff:3.500A) removed outlier: 3.618A pdb=" N GLU P 92 " --> pdb=" O GLN P 88 " (cutoff:3.500A) removed outlier: 3.742A pdb=" N ILE P 98 " --> pdb=" O GLU P 94 " (cutoff:3.500A) removed outlier: 4.377A pdb=" N ASP P 99 " --> pdb=" O LEU P 95 " (cutoff:3.500A) removed outlier: 4.144A pdb=" N ARG P 100 " --> pdb=" O GLU P 96 " (cutoff:3.500A) removed outlier: 3.645A pdb=" N ILE P 105 " --> pdb=" O LEU P 101 " (cutoff:3.500A) removed outlier: 4.171A pdb=" N GLU P 106 " --> pdb=" O ARG P 102 " (cutoff:3.500A) removed outlier: 3.958A pdb=" N VAL P 107 " --> pdb=" O ARG P 103 " (cutoff:3.500A) Processing helix chain 'P' and resid 114 through 145 removed outlier: 3.614A pdb=" N ASN P 118 " --> pdb=" O ILE P 114 " (cutoff:3.500A) removed outlier: 4.040A pdb=" N ASP P 126 " --> pdb=" O ALA P 122 " (cutoff:3.500A) removed outlier: 3.722A pdb=" N GLU P 127 " --> pdb=" O ILE P 123 " (cutoff:3.500A) removed outlier: 4.240A pdb=" N ASP P 132 " --> pdb=" O GLU P 128 " (cutoff:3.500A) removed outlier: 4.327A pdb=" N TYR P 133 " --> pdb=" O HIS P 129 " (cutoff:3.500A) removed outlier: 3.793A pdb=" N ASP P 139 " --> pdb=" O GLU P 135 " (cutoff:3.500A) Processing helix chain 'P' and resid 145 through 151 removed outlier: 3.537A pdb=" N TYR P 149 " --> pdb=" O GLY P 145 " (cutoff:3.500A) Processing helix chain 'Q' and resid 4 through 35 removed outlier: 3.524A pdb=" N PHE Q 10 " --> pdb=" O GLU Q 6 " (cutoff:3.500A) removed outlier: 3.819A pdb=" N GLN Q 14 " --> pdb=" O PHE Q 10 " (cutoff:3.500A) removed outlier: 3.613A pdb=" N ALA Q 21 " --> pdb=" O ALA Q 17 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N ILE Q 22 " --> pdb=" O GLU Q 18 " (cutoff:3.500A) removed outlier: 4.013A pdb=" N ASN Q 23 " --> pdb=" O LEU Q 19 " (cutoff:3.500A) removed outlier: 3.648A pdb=" N HIS Q 28 " --> pdb=" O GLN Q 24 " (cutoff:3.500A) Processing helix chain 'Q' and resid 37 through 65 removed outlier: 3.545A pdb=" N ALA Q 41 " --> pdb=" O TRP Q 37 " (cutoff:3.500A) removed outlier: 3.734A pdb=" N PHE Q 49 " --> pdb=" O ARG Q 45 " (cutoff:3.500A) removed outlier: 4.165A pdb=" N ASP Q 50 " --> pdb=" O ALA Q 46 " (cutoff:3.500A) removed outlier: 4.089A pdb=" N GLU Q 51 " --> pdb=" O GLU Q 47 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N MET Q 52 " --> pdb=" O SER Q 48 " (cutoff:3.500A) removed outlier: 3.788A pdb=" N LEU Q 63 " --> pdb=" O THR Q 59 " (cutoff:3.500A) Processing helix chain 'Q' and resid 82 through 110 removed outlier: 3.905A pdb=" N ARG Q 91 " --> pdb=" O PHE Q 87 " (cutoff:3.500A) removed outlier: 3.626A pdb=" N GLU Q 92 " --> pdb=" O GLN Q 88 " (cutoff:3.500A) removed outlier: 3.772A pdb=" N ILE Q 98 " --> pdb=" O GLU Q 94 " (cutoff:3.500A) removed outlier: 4.565A pdb=" N ASP Q 99 " --> pdb=" O LEU Q 95 " (cutoff:3.500A) removed outlier: 4.261A pdb=" N ARG Q 100 " --> pdb=" O GLU Q 96 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N ILE Q 105 " --> pdb=" O LEU Q 101 " (cutoff:3.500A) removed outlier: 4.227A pdb=" N GLU Q 106 " --> pdb=" O ARG Q 102 " (cutoff:3.500A) removed outlier: 3.888A pdb=" N VAL Q 107 " --> pdb=" O ARG Q 103 " (cutoff:3.500A) Processing helix chain 'Q' and resid 114 through 145 removed outlier: 3.509A pdb=" N ASN Q 118 " --> pdb=" O ILE Q 114 " (cutoff:3.500A) removed outlier: 3.506A pdb=" N VAL Q 119 " --> pdb=" O THR Q 115 " (cutoff:3.500A) removed outlier: 3.645A pdb=" N ASP Q 126 " --> pdb=" O ALA Q 122 " (cutoff:3.500A) removed outlier: 4.370A pdb=" N ASP Q 132 " --> pdb=" O GLU Q 128 " (cutoff:3.500A) removed outlier: 4.212A pdb=" N TYR Q 133 " --> pdb=" O HIS Q 129 " (cutoff:3.500A) removed outlier: 3.929A pdb=" N ASP Q 139 " --> pdb=" O GLU Q 135 " (cutoff:3.500A) Processing helix chain 'Q' and resid 145 through 151 removed outlier: 3.566A pdb=" N TYR Q 149 " --> pdb=" O GLY Q 145 " (cutoff:3.500A) Processing helix chain 'R' and resid 4 through 35 removed outlier: 3.608A pdb=" N PHE R 10 " --> pdb=" O GLU R 6 " (cutoff:3.500A) removed outlier: 3.937A pdb=" N GLN R 14 " --> pdb=" O PHE R 10 " (cutoff:3.500A) removed outlier: 3.635A pdb=" N ALA R 17 " --> pdb=" O GLU R 13 " (cutoff:3.500A) removed outlier: 3.560A pdb=" N THR R 20 " --> pdb=" O THR R 16 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N HIS R 28 " --> pdb=" O GLN R 24 " (cutoff:3.500A) Processing helix chain 'R' and resid 37 through 65 removed outlier: 3.501A pdb=" N ALA R 41 " --> pdb=" O TRP R 37 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N PHE R 49 " --> pdb=" O ARG R 45 " (cutoff:3.500A) removed outlier: 4.011A pdb=" N ASP R 50 " --> pdb=" O ALA R 46 " (cutoff:3.500A) removed outlier: 3.597A pdb=" N GLU R 51 " --> pdb=" O GLU R 47 " (cutoff:3.500A) removed outlier: 3.939A pdb=" N VAL R 57 " --> pdb=" O ARG R 53 " (cutoff:3.500A) removed outlier: 3.772A pdb=" N ARG R 61 " --> pdb=" O VAL R 57 " (cutoff:3.500A) removed outlier: 4.126A pdb=" N ILE R 62 " --> pdb=" O LEU R 58 " (cutoff:3.500A) removed outlier: 3.969A pdb=" N LEU R 63 " --> pdb=" O THR R 59 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N LEU R 64 " --> pdb=" O ASP R 60 " (cutoff:3.500A) Processing helix chain 'R' and resid 82 through 110 removed outlier: 3.773A pdb=" N ASP R 90 " --> pdb=" O MET R 86 " (cutoff:3.500A) removed outlier: 3.977A pdb=" N ARG R 91 " --> pdb=" O PHE R 87 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N GLU R 92 " --> pdb=" O GLN R 88 " (cutoff:3.500A) removed outlier: 3.620A pdb=" N ILE R 98 " --> pdb=" O GLU R 94 " (cutoff:3.500A) removed outlier: 4.471A pdb=" N ASP R 99 " --> pdb=" O LEU R 95 " (cutoff:3.500A) removed outlier: 4.102A pdb=" N ARG R 100 " --> pdb=" O GLU R 96 " (cutoff:3.500A) removed outlier: 3.744A pdb=" N ILE R 105 " --> pdb=" O LEU R 101 " (cutoff:3.500A) removed outlier: 3.917A pdb=" N GLU R 106 " --> pdb=" O ARG R 102 " (cutoff:3.500A) removed outlier: 3.688A pdb=" N VAL R 107 " --> pdb=" O ARG R 103 " (cutoff:3.500A) Processing helix chain 'R' and resid 114 through 145 removed outlier: 3.909A pdb=" N ASP R 126 " --> pdb=" O ALA R 122 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N HIS R 129 " --> pdb=" O ALA R 125 " (cutoff:3.500A) removed outlier: 3.862A pdb=" N ASP R 132 " --> pdb=" O GLU R 128 " (cutoff:3.500A) removed outlier: 4.659A pdb=" N TYR R 133 " --> pdb=" O HIS R 129 " (cutoff:3.500A) removed outlier: 4.191A pdb=" N ASP R 139 " --> pdb=" O GLU R 135 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N ILE R 141 " --> pdb=" O GLN R 137 " (cutoff:3.500A) Processing helix chain 'R' and resid 145 through 151 Processing helix chain 'S' and resid 4 through 35 removed outlier: 3.829A pdb=" N GLN S 14 " --> pdb=" O PHE S 10 " (cutoff:3.500A) removed outlier: 3.591A pdb=" N ALA S 17 " --> pdb=" O GLU S 13 " (cutoff:3.500A) removed outlier: 3.740A pdb=" N THR S 20 " --> pdb=" O THR S 16 " (cutoff:3.500A) removed outlier: 3.702A pdb=" N HIS S 28 " --> pdb=" O GLN S 24 " (cutoff:3.500A) Processing helix chain 'S' and resid 37 through 65 removed outlier: 3.544A pdb=" N ALA S 41 " --> pdb=" O TRP S 37 " (cutoff:3.500A) removed outlier: 3.945A pdb=" N PHE S 49 " --> pdb=" O ARG S 45 " (cutoff:3.500A) removed outlier: 4.027A pdb=" N ASP S 50 " --> pdb=" O ALA S 46 " (cutoff:3.500A) removed outlier: 4.379A pdb=" N GLU S 51 " --> pdb=" O GLU S 47 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N GLU S 56 " --> pdb=" O MET S 52 " (cutoff:3.500A) removed outlier: 3.772A pdb=" N VAL S 57 " --> pdb=" O ARG S 53 " (cutoff:3.500A) removed outlier: 3.802A pdb=" N ARG S 61 " --> pdb=" O VAL S 57 " (cutoff:3.500A) removed outlier: 3.862A pdb=" N ILE S 62 " --> pdb=" O LEU S 58 " (cutoff:3.500A) removed outlier: 3.787A pdb=" N LEU S 63 " --> pdb=" O THR S 59 " (cutoff:3.500A) Processing helix chain 'S' and resid 82 through 110 removed outlier: 3.763A pdb=" N ASP S 90 " --> pdb=" O MET S 86 " (cutoff:3.500A) removed outlier: 3.864A pdb=" N ARG S 91 " --> pdb=" O PHE S 87 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N GLU S 92 " --> pdb=" O GLN S 88 " (cutoff:3.500A) removed outlier: 3.787A pdb=" N ILE S 98 " --> pdb=" O GLU S 94 " (cutoff:3.500A) removed outlier: 4.423A pdb=" N ASP S 99 " --> pdb=" O LEU S 95 " (cutoff:3.500A) removed outlier: 4.092A pdb=" N ARG S 100 " --> pdb=" O GLU S 96 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N ILE S 105 " --> pdb=" O LEU S 101 " (cutoff:3.500A) removed outlier: 4.301A pdb=" N GLU S 106 " --> pdb=" O ARG S 102 " (cutoff:3.500A) removed outlier: 3.943A pdb=" N VAL S 107 " --> pdb=" O ARG S 103 " (cutoff:3.500A) Processing helix chain 'S' and resid 114 through 145 removed outlier: 3.549A pdb=" N VAL S 119 " --> pdb=" O THR S 115 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N ALA S 122 " --> pdb=" O ASN S 118 " (cutoff:3.500A) removed outlier: 3.992A pdb=" N ASP S 132 " --> pdb=" O GLU S 128 " (cutoff:3.500A) removed outlier: 4.778A pdb=" N TYR S 133 " --> pdb=" O HIS S 129 " (cutoff:3.500A) removed outlier: 4.260A pdb=" N ASP S 139 " --> pdb=" O GLU S 135 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N LEU S 144 " --> pdb=" O LEU S 140 " (cutoff:3.500A) Processing helix chain 'S' and resid 145 through 151 removed outlier: 3.640A pdb=" N TYR S 149 " --> pdb=" O GLY S 145 " (cutoff:3.500A) Processing helix chain 'T' and resid 4 through 35 removed outlier: 3.777A pdb=" N ALA T 17 " --> pdb=" O GLU T 13 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N THR T 20 " --> pdb=" O THR T 16 " (cutoff:3.500A) removed outlier: 3.634A pdb=" N ASN T 23 " --> pdb=" O LEU T 19 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N HIS T 28 " --> pdb=" O GLN T 24 " (cutoff:3.500A) Processing helix chain 'T' and resid 37 through 65 removed outlier: 3.924A pdb=" N PHE T 49 " --> pdb=" O ARG T 45 " (cutoff:3.500A) removed outlier: 4.028A pdb=" N ASP T 50 " --> pdb=" O ALA T 46 " (cutoff:3.500A) removed outlier: 3.809A pdb=" N GLU T 51 " --> pdb=" O GLU T 47 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N VAL T 57 " --> pdb=" O ARG T 53 " (cutoff:3.500A) removed outlier: 3.607A pdb=" N LEU T 58 " --> pdb=" O HIS T 54 " (cutoff:3.500A) removed outlier: 3.986A pdb=" N ARG T 61 " --> pdb=" O VAL T 57 " (cutoff:3.500A) removed outlier: 3.614A pdb=" N ILE T 62 " --> pdb=" O LEU T 58 " (cutoff:3.500A) removed outlier: 3.818A pdb=" N LEU T 63 " --> pdb=" O THR T 59 " (cutoff:3.500A) Processing helix chain 'T' and resid 82 through 110 removed outlier: 4.246A pdb=" N MET T 86 " --> pdb=" O SER T 82 " (cutoff:3.500A) removed outlier: 3.884A pdb=" N PHE T 87 " --> pdb=" O VAL T 83 " (cutoff:3.500A) removed outlier: 3.721A pdb=" N ARG T 91 " --> pdb=" O PHE T 87 " (cutoff:3.500A) removed outlier: 3.655A pdb=" N GLU T 92 " --> pdb=" O GLN T 88 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N ILE T 98 " --> pdb=" O GLU T 94 " (cutoff:3.500A) removed outlier: 4.255A pdb=" N ASP T 99 " --> pdb=" O LEU T 95 " (cutoff:3.500A) removed outlier: 4.105A pdb=" N ARG T 100 " --> pdb=" O GLU T 96 " (cutoff:3.500A) removed outlier: 4.287A pdb=" N GLU T 106 " --> pdb=" O ARG T 102 " (cutoff:3.500A) removed outlier: 4.017A pdb=" N VAL T 107 " --> pdb=" O ARG T 103 " (cutoff:3.500A) Processing helix chain 'T' and resid 114 through 145 removed outlier: 3.823A pdb=" N ASP T 126 " --> pdb=" O ALA T 122 " (cutoff:3.500A) removed outlier: 4.007A pdb=" N ASP T 132 " --> pdb=" O GLU T 128 " (cutoff:3.500A) removed outlier: 4.699A pdb=" N TYR T 133 " --> pdb=" O HIS T 129 " (cutoff:3.500A) removed outlier: 3.846A pdb=" N ASP T 139 " --> pdb=" O GLU T 135 " (cutoff:3.500A) Processing helix chain 'T' and resid 146 through 151 Processing helix chain 'U' and resid 4 through 36 removed outlier: 3.642A pdb=" N GLN U 14 " --> pdb=" O PHE U 10 " (cutoff:3.500A) removed outlier: 3.567A pdb=" N ALA U 17 " --> pdb=" O GLU U 13 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N THR U 20 " --> pdb=" O THR U 16 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N ILE U 22 " --> pdb=" O GLU U 18 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N ASN U 23 " --> pdb=" O LEU U 19 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N HIS U 34 " --> pdb=" O LYS U 30 " (cutoff:3.500A) Processing helix chain 'U' and resid 37 through 65 removed outlier: 3.530A pdb=" N PHE U 49 " --> pdb=" O ARG U 45 " (cutoff:3.500A) removed outlier: 3.931A pdb=" N ASP U 50 " --> pdb=" O ALA U 46 " (cutoff:3.500A) removed outlier: 3.722A pdb=" N GLU U 51 " --> pdb=" O GLU U 47 " (cutoff:3.500A) removed outlier: 4.025A pdb=" N VAL U 57 " --> pdb=" O ARG U 53 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N LEU U 58 " --> pdb=" O HIS U 54 " (cutoff:3.500A) removed outlier: 3.825A pdb=" N ILE U 62 " --> pdb=" O LEU U 58 " (cutoff:3.500A) removed outlier: 3.796A pdb=" N LEU U 63 " --> pdb=" O THR U 59 " (cutoff:3.500A) removed outlier: 3.868A pdb=" N LEU U 64 " --> pdb=" O ASP U 60 " (cutoff:3.500A) Processing helix chain 'U' and resid 82 through 110 removed outlier: 3.660A pdb=" N ASP U 90 " --> pdb=" O MET U 86 " (cutoff:3.500A) removed outlier: 4.008A pdb=" N ARG U 91 " --> pdb=" O PHE U 87 " (cutoff:3.500A) removed outlier: 3.612A pdb=" N GLU U 92 " --> pdb=" O GLN U 88 " (cutoff:3.500A) removed outlier: 3.663A pdb=" N ILE U 98 " --> pdb=" O GLU U 94 " (cutoff:3.500A) removed outlier: 4.412A pdb=" N ASP U 99 " --> pdb=" O LEU U 95 " (cutoff:3.500A) removed outlier: 4.007A pdb=" N ARG U 100 " --> pdb=" O GLU U 96 " (cutoff:3.500A) removed outlier: 4.082A pdb=" N GLU U 106 " --> pdb=" O ARG U 102 " (cutoff:3.500A) removed outlier: 3.886A pdb=" N VAL U 107 " --> pdb=" O ARG U 103 " (cutoff:3.500A) Processing helix chain 'U' and resid 114 through 145 removed outlier: 3.638A pdb=" N ASP U 126 " --> pdb=" O ALA U 122 " (cutoff:3.500A) removed outlier: 4.110A pdb=" N ASP U 132 " --> pdb=" O GLU U 128 " (cutoff:3.500A) removed outlier: 4.281A pdb=" N TYR U 133 " --> pdb=" O HIS U 129 " (cutoff:3.500A) removed outlier: 3.550A pdb=" N LEU U 134 " --> pdb=" O HIS U 130 " (cutoff:3.500A) removed outlier: 4.005A pdb=" N ASP U 139 " --> pdb=" O GLU U 135 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N LEU U 144 " --> pdb=" O LEU U 140 " (cutoff:3.500A) Processing helix chain 'U' and resid 145 through 151 Processing helix chain 'V' and resid 4 through 33 removed outlier: 3.613A pdb=" N PHE V 10 " --> pdb=" O GLU V 6 " (cutoff:3.500A) removed outlier: 3.624A pdb=" N ALA V 17 " --> pdb=" O GLU V 13 " (cutoff:3.500A) removed outlier: 3.730A pdb=" N THR V 20 " --> pdb=" O THR V 16 " (cutoff:3.500A) removed outlier: 3.599A pdb=" N ASN V 23 " --> pdb=" O LEU V 19 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N HIS V 28 " --> pdb=" O GLN V 24 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N ASP V 33 " --> pdb=" O ALA V 29 " (cutoff:3.500A) Processing helix chain 'V' and resid 37 through 65 removed outlier: 3.660A pdb=" N ALA V 41 " --> pdb=" O TRP V 37 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N PHE V 49 " --> pdb=" O ARG V 45 " (cutoff:3.500A) removed outlier: 4.059A pdb=" N ASP V 50 " --> pdb=" O ALA V 46 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N GLU V 51 " --> pdb=" O GLU V 47 " (cutoff:3.500A) removed outlier: 3.562A pdb=" N LEU V 58 " --> pdb=" O HIS V 54 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N ILE V 62 " --> pdb=" O LEU V 58 " (cutoff:3.500A) removed outlier: 3.840A pdb=" N LEU V 63 " --> pdb=" O THR V 59 " (cutoff:3.500A) removed outlier: 3.960A pdb=" N LEU V 64 " --> pdb=" O ASP V 60 " (cutoff:3.500A) Processing helix chain 'V' and resid 82 through 110 removed outlier: 3.708A pdb=" N ARG V 91 " --> pdb=" O PHE V 87 " (cutoff:3.500A) removed outlier: 3.600A pdb=" N GLU V 92 " --> pdb=" O GLN V 88 " (cutoff:3.500A) removed outlier: 3.704A pdb=" N ILE V 98 " --> pdb=" O GLU V 94 " (cutoff:3.500A) removed outlier: 4.503A pdb=" N ASP V 99 " --> pdb=" O LEU V 95 " (cutoff:3.500A) removed outlier: 4.226A pdb=" N ARG V 100 " --> pdb=" O GLU V 96 " (cutoff:3.500A) removed outlier: 4.020A pdb=" N GLU V 106 " --> pdb=" O ARG V 102 " (cutoff:3.500A) removed outlier: 3.821A pdb=" N VAL V 107 " --> pdb=" O ARG V 103 " (cutoff:3.500A) Processing helix chain 'V' and resid 114 through 145 removed outlier: 3.605A pdb=" N VAL V 119 " --> pdb=" O THR V 115 " (cutoff:3.500A) removed outlier: 3.600A pdb=" N ASP V 126 " --> pdb=" O ALA V 122 " (cutoff:3.500A) removed outlier: 4.074A pdb=" N ASP V 132 " --> pdb=" O GLU V 128 " (cutoff:3.500A) removed outlier: 4.269A pdb=" N TYR V 133 " --> pdb=" O HIS V 129 " (cutoff:3.500A) removed outlier: 3.932A pdb=" N ASP V 139 " --> pdb=" O GLU V 135 " (cutoff:3.500A) removed outlier: 3.692A pdb=" N LEU V 144 " --> pdb=" O LEU V 140 " (cutoff:3.500A) Processing helix chain 'V' and resid 145 through 151 Processing helix chain 'W' and resid 4 through 35 removed outlier: 3.575A pdb=" N PHE W 10 " --> pdb=" O GLU W 6 " (cutoff:3.500A) removed outlier: 3.750A pdb=" N THR W 20 " --> pdb=" O THR W 16 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N ALA W 21 " --> pdb=" O ALA W 17 " (cutoff:3.500A) removed outlier: 3.597A pdb=" N ASN W 23 " --> pdb=" O LEU W 19 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N HIS W 28 " --> pdb=" O GLN W 24 " (cutoff:3.500A) Processing helix chain 'W' and resid 37 through 65 removed outlier: 3.695A pdb=" N PHE W 49 " --> pdb=" O ARG W 45 " (cutoff:3.500A) removed outlier: 3.937A pdb=" N ASP W 50 " --> pdb=" O ALA W 46 " (cutoff:3.500A) removed outlier: 3.658A pdb=" N GLU W 51 " --> pdb=" O GLU W 47 " (cutoff:3.500A) removed outlier: 3.571A pdb=" N GLU W 56 " --> pdb=" O MET W 52 " (cutoff:3.500A) removed outlier: 3.830A pdb=" N VAL W 57 " --> pdb=" O ARG W 53 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N LEU W 58 " --> pdb=" O HIS W 54 " (cutoff:3.500A) removed outlier: 3.900A pdb=" N ILE W 62 " --> pdb=" O LEU W 58 " (cutoff:3.500A) removed outlier: 3.971A pdb=" N LEU W 63 " --> pdb=" O THR W 59 " (cutoff:3.500A) removed outlier: 3.855A pdb=" N LEU W 64 " --> pdb=" O ASP W 60 " (cutoff:3.500A) Processing helix chain 'W' and resid 82 through 110 removed outlier: 3.846A pdb=" N ASP W 90 " --> pdb=" O MET W 86 " (cutoff:3.500A) removed outlier: 3.910A pdb=" N ARG W 91 " --> pdb=" O PHE W 87 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N GLU W 92 " --> pdb=" O GLN W 88 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N ILE W 98 " --> pdb=" O GLU W 94 " (cutoff:3.500A) removed outlier: 4.481A pdb=" N ASP W 99 " --> pdb=" O LEU W 95 " (cutoff:3.500A) removed outlier: 4.223A pdb=" N ARG W 100 " --> pdb=" O GLU W 96 " (cutoff:3.500A) removed outlier: 4.009A pdb=" N GLU W 106 " --> pdb=" O ARG W 102 " (cutoff:3.500A) removed outlier: 3.945A pdb=" N VAL W 107 " --> pdb=" O ARG W 103 " (cutoff:3.500A) Processing helix chain 'W' and resid 114 through 145 removed outlier: 3.518A pdb=" N VAL W 119 " --> pdb=" O THR W 115 " (cutoff:3.500A) removed outlier: 3.649A pdb=" N ASP W 126 " --> pdb=" O ALA W 122 " (cutoff:3.500A) removed outlier: 4.038A pdb=" N ASP W 132 " --> pdb=" O GLU W 128 " (cutoff:3.500A) removed outlier: 4.628A pdb=" N TYR W 133 " --> pdb=" O HIS W 129 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N LEU W 134 " --> pdb=" O HIS W 130 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N ASP W 139 " --> pdb=" O GLU W 135 " (cutoff:3.500A) removed outlier: 3.624A pdb=" N LEU W 144 " --> pdb=" O LEU W 140 " (cutoff:3.500A) Processing helix chain 'W' and resid 145 through 151 Processing helix chain 'X' and resid 4 through 35 removed outlier: 3.602A pdb=" N PHE X 10 " --> pdb=" O GLU X 6 " (cutoff:3.500A) removed outlier: 3.596A pdb=" N ALA X 17 " --> pdb=" O GLU X 13 " (cutoff:3.500A) removed outlier: 3.670A pdb=" N THR X 20 " --> pdb=" O THR X 16 " (cutoff:3.500A) removed outlier: 3.675A pdb=" N ASN X 23 " --> pdb=" O LEU X 19 " (cutoff:3.500A) removed outlier: 3.914A pdb=" N HIS X 28 " --> pdb=" O GLN X 24 " (cutoff:3.500A) removed outlier: 3.705A pdb=" N ASP X 33 " --> pdb=" O ALA X 29 " (cutoff:3.500A) Processing helix chain 'X' and resid 37 through 65 removed outlier: 3.760A pdb=" N PHE X 49 " --> pdb=" O ARG X 45 " (cutoff:3.500A) removed outlier: 3.934A pdb=" N ASP X 50 " --> pdb=" O ALA X 46 " (cutoff:3.500A) removed outlier: 3.932A pdb=" N VAL X 57 " --> pdb=" O ARG X 53 " (cutoff:3.500A) removed outlier: 3.789A pdb=" N LEU X 58 " --> pdb=" O HIS X 54 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N ARG X 61 " --> pdb=" O VAL X 57 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N ILE X 62 " --> pdb=" O LEU X 58 " (cutoff:3.500A) removed outlier: 3.607A pdb=" N LEU X 63 " --> pdb=" O THR X 59 " (cutoff:3.500A) Processing helix chain 'X' and resid 82 through 110 removed outlier: 3.721A pdb=" N MET X 86 " --> pdb=" O SER X 82 " (cutoff:3.500A) removed outlier: 3.894A pdb=" N ARG X 91 " --> pdb=" O PHE X 87 " (cutoff:3.500A) removed outlier: 3.616A pdb=" N GLU X 92 " --> pdb=" O GLN X 88 " (cutoff:3.500A) removed outlier: 3.591A pdb=" N ILE X 98 " --> pdb=" O GLU X 94 " (cutoff:3.500A) removed outlier: 4.457A pdb=" N ASP X 99 " --> pdb=" O LEU X 95 " (cutoff:3.500A) removed outlier: 4.159A pdb=" N ARG X 100 " --> pdb=" O GLU X 96 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N ILE X 105 " --> pdb=" O LEU X 101 " (cutoff:3.500A) removed outlier: 4.111A pdb=" N GLU X 106 " --> pdb=" O ARG X 102 " (cutoff:3.500A) removed outlier: 3.978A pdb=" N VAL X 107 " --> pdb=" O ARG X 103 " (cutoff:3.500A) Processing helix chain 'X' and resid 114 through 145 removed outlier: 3.547A pdb=" N ALA X 122 " --> pdb=" O ASN X 118 " (cutoff:3.500A) removed outlier: 4.022A pdb=" N ASP X 126 " --> pdb=" O ALA X 122 " (cutoff:3.500A) removed outlier: 3.880A pdb=" N ASP X 132 " --> pdb=" O GLU X 128 " (cutoff:3.500A) removed outlier: 4.654A pdb=" N TYR X 133 " --> pdb=" O HIS X 129 " (cutoff:3.500A) removed outlier: 3.833A pdb=" N ASP X 139 " --> pdb=" O GLU X 135 " (cutoff:3.500A) removed outlier: 3.796A pdb=" N LEU X 144 " --> pdb=" O LEU X 140 " (cutoff:3.500A) Processing helix chain 'X' and resid 145 through 151 removed outlier: 3.524A pdb=" N TYR X 149 " --> pdb=" O GLY X 145 " (cutoff:3.500A) 1930 hydrogen bonds defined for protein. 5790 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: 4.83 Time building geometry restraints manager: 3.27 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.22 - 1.40: 13390 1.40 - 1.58: 18442 1.58 - 1.76: 0 1.76 - 1.94: 192 1.94 - 2.12: 48 Bond restraints: 32072 Sorted by residual: bond pdb=" C VAL D 153 " pdb=" N ILE D 154 " ideal model delta sigma weight residual 1.329 1.310 0.019 1.07e-02 8.73e+03 3.24e+00 bond pdb=" C VAL U 153 " pdb=" N ILE U 154 " ideal model delta sigma weight residual 1.327 1.310 0.017 9.50e-03 1.11e+04 3.19e+00 bond pdb=" C ASP J 113 " pdb=" N ILE J 114 " ideal model delta sigma weight residual 1.332 1.316 0.016 1.16e-02 7.43e+03 1.96e+00 bond pdb=" CA LEU V 65 " pdb=" C LEU V 65 " ideal model delta sigma weight residual 1.523 1.503 0.019 1.41e-02 5.03e+03 1.87e+00 bond pdb=" C VAL W 153 " pdb=" N ILE W 154 " ideal model delta sigma weight residual 1.330 1.313 0.017 1.26e-02 6.30e+03 1.81e+00 ... (remaining 32067 not shown) Histogram of bond angle deviations from ideal: 0.00 - 2.48: 42361 2.48 - 4.97: 900 4.97 - 7.45: 202 7.45 - 9.94: 31 9.94 - 12.42: 6 Bond angle restraints: 43500 Sorted by residual: angle pdb=" N VAL P 153 " pdb=" CA VAL P 153 " pdb=" C VAL P 153 " ideal model delta sigma weight residual 113.10 107.69 5.41 9.70e-01 1.06e+00 3.11e+01 angle pdb=" N VAL K 153 " pdb=" CA VAL K 153 " pdb=" C VAL K 153 " ideal model delta sigma weight residual 113.22 107.71 5.51 1.23e+00 6.61e-01 2.00e+01 angle pdb=" N ILE D 114 " pdb=" CA ILE D 114 " pdb=" C ILE D 114 " ideal model delta sigma weight residual 112.96 108.99 3.97 1.00e+00 1.00e+00 1.58e+01 angle pdb=" N VAL L 153 " pdb=" CA VAL L 153 " pdb=" C VAL L 153 " ideal model delta sigma weight residual 112.29 108.66 3.63 9.40e-01 1.13e+00 1.49e+01 angle pdb=" N LYS T 111 " pdb=" CA LYS T 111 " pdb=" C LYS T 111 " ideal model delta sigma weight residual 110.44 114.20 -3.76 1.20e+00 6.94e-01 9.82e+00 ... (remaining 43495 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.96: 16493 17.96 - 35.92: 2160 35.92 - 53.88: 293 53.88 - 71.84: 161 71.84 - 89.79: 73 Dihedral angle restraints: 19180 sinusoidal: 8002 harmonic: 11178 Sorted by residual: dihedral pdb=" CA LYS M 111 " pdb=" C LYS M 111 " pdb=" N HIS M 112 " pdb=" CA HIS M 112 " ideal model delta harmonic sigma weight residual 180.00 146.97 33.03 0 5.00e+00 4.00e-02 4.36e+01 dihedral pdb=" CA LYS J 111 " pdb=" C LYS J 111 " pdb=" N HIS J 112 " pdb=" CA HIS J 112 " ideal model delta harmonic sigma weight residual 180.00 147.35 32.65 0 5.00e+00 4.00e-02 4.26e+01 dihedral pdb=" CA TRP J 37 " pdb=" C TRP J 37 " pdb=" N THR J 38 " pdb=" CA THR J 38 " ideal model delta harmonic sigma weight residual -180.00 -147.41 -32.59 0 5.00e+00 4.00e-02 4.25e+01 ... (remaining 19177 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.044: 3546 0.044 - 0.088: 988 0.088 - 0.132: 237 0.132 - 0.177: 49 0.177 - 0.221: 9 Chirality restraints: 4829 Sorted by residual: chirality pdb=" CB ILE S 98 " pdb=" CA ILE S 98 " pdb=" CG1 ILE S 98 " pdb=" CG2 ILE S 98 " both_signs ideal model delta sigma weight residual False 2.64 2.42 0.22 2.00e-01 2.50e+01 1.22e+00 chirality pdb=" CB VAL P 153 " pdb=" CA VAL P 153 " pdb=" CG1 VAL P 153 " pdb=" CG2 VAL P 153 " both_signs ideal model delta sigma weight residual False -2.63 -2.42 -0.21 2.00e-01 2.50e+01 1.08e+00 chirality pdb=" CG LEU T 58 " pdb=" CB LEU T 58 " pdb=" CD1 LEU T 58 " pdb=" CD2 LEU T 58 " both_signs ideal model delta sigma weight residual False -2.59 -2.39 -0.20 2.00e-01 2.50e+01 1.03e+00 ... (remaining 4826 not shown) Planarity restraints: 5615 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CA LEU A 150 " 0.010 2.00e-02 2.50e+03 1.96e-02 3.86e+00 pdb=" C LEU A 150 " -0.034 2.00e-02 2.50e+03 pdb=" O LEU A 150 " 0.013 2.00e-02 2.50e+03 pdb=" N SER A 151 " 0.011 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB PHE F 120 " -0.011 2.00e-02 2.50e+03 1.25e-02 2.75e+00 pdb=" CG PHE F 120 " 0.029 2.00e-02 2.50e+03 pdb=" CD1 PHE F 120 " -0.007 2.00e-02 2.50e+03 pdb=" CD2 PHE F 120 " -0.009 2.00e-02 2.50e+03 pdb=" CE1 PHE F 120 " -0.002 2.00e-02 2.50e+03 pdb=" CE2 PHE F 120 " 0.000 2.00e-02 2.50e+03 pdb=" CZ PHE F 120 " -0.001 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA ILE W 114 " 0.008 2.00e-02 2.50e+03 1.53e-02 2.35e+00 pdb=" C ILE W 114 " -0.027 2.00e-02 2.50e+03 pdb=" O ILE W 114 " 0.010 2.00e-02 2.50e+03 pdb=" N THR W 115 " 0.009 2.00e-02 2.50e+03 ... (remaining 5612 not shown) Histogram of nonbonded interaction distances: 2.26 - 2.79: 8806 2.79 - 3.32: 33320 3.32 - 3.84: 54889 3.84 - 4.37: 65963 4.37 - 4.90: 98164 Nonbonded interactions: 261142 Sorted by model distance: nonbonded pdb=" OD2 ASP R 113 " pdb=" OG SER R 116 " model vdw 2.258 3.040 nonbonded pdb=" OD2 ASP B 113 " pdb=" OG SER B 116 " model vdw 2.262 3.040 nonbonded pdb=" OD2 ASP W 113 " pdb=" OG SER W 116 " model vdw 2.270 3.040 nonbonded pdb=" OE1 GLN X 137 " pdb=" OH TYR X 149 " model vdw 2.272 3.040 nonbonded pdb=" OE1 GLN E 137 " pdb=" OH TYR E 149 " model vdw 2.273 3.040 ... (remaining 261137 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: 0.00 Found NCS groups: ncs_group { reference = (chain 'A' and resid 1 through 157) selection = (chain 'B' and resid 1 through 157) selection = (chain 'C' and (resid 1 through 156 or (resid 157 and (name N or name CA or name \ C or name O or name CB )))) selection = (chain 'D' and resid 1 through 157) selection = (chain 'E' and resid 1 through 157) selection = (chain 'F' and resid 1 through 157) selection = (chain 'G' and resid 1 through 157) selection = (chain 'H' and resid 1 through 157) selection = (chain 'I' and resid 1 through 157) selection = (chain 'J' and (resid 1 through 156 or (resid 157 and (name N or name CA or name \ C or name O or name CB )))) selection = (chain 'K' and resid 1 through 157) selection = (chain 'L' and (resid 1 through 156 or (resid 157 and (name N or name CA or name \ C or name O or name CB )))) selection = (chain 'M' and resid 1 through 157) selection = (chain 'N' and resid 1 through 157) selection = (chain 'O' and (resid 1 through 156 or (resid 157 and (name N or name CA or name \ C or name O or name CB )))) selection = (chain 'P' and resid 1 through 157) selection = (chain 'Q' and (resid 1 through 156 or (resid 157 and (name N or name CA or name \ C or name O or name CB )))) selection = (chain 'R' and resid 1 through 157) selection = (chain 'S' and resid 1 through 157) selection = (chain 'T' and (resid 1 through 156 or (resid 157 and (name N or name CA or name \ C or name O or name CB )))) selection = (chain 'U' and resid 1 through 157) selection = (chain 'V' and (resid 1 through 156 or (resid 157 and (name N or name CA or name \ C or name O or name CB )))) selection = (chain 'W' and resid 1 through 157) selection = (chain 'X' and resid 1 through 157) } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as group one per residue Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 1.010 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: 0.030 Extract box with map and model: 0.430 Check model and map are aligned: 0.090 Set scattering table: 0.090 Process input model: 25.890 Find NCS groups from input model: 0.690 Set up NCS constraints: 0.060 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:1.270 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 29.570 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8494 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 : 0.006 0.074 32100 Z= 0.288 Angle : 1.009 12.419 43500 Z= 0.563 Chirality : 0.045 0.221 4829 Planarity : 0.004 0.031 5615 Dihedral : 17.743 89.795 11888 Min Nonbonded Distance : 2.258 Molprobity Statistics. All-atom Clashscore : 13.37 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.84 % Favored : 98.16 % Rotamer: Outliers : 0.54 % Allowed : 12.11 % Favored : 87.35 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.16 % 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: -4.61 (0.09), residues: 3742 helix: -2.80 (0.06), residues: 2792 sheet: None (None), residues: 0 loop : -3.11 (0.15), residues: 950 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.007 0.001 ARG Q 61 TYR 0.017 0.002 TYR J 71 PHE 0.029 0.002 PHE F 120 TRP 0.015 0.003 TRP L 37 HIS 0.008 0.002 HIS R 130 Details of bonding type rmsd covalent geometry : bond 0.00578 (32072) covalent geometry : angle 1.00929 (43500) hydrogen bonds : bond 0.30813 ( 1930) hydrogen bonds : angle 8.38442 ( 5790) Misc. bond : bond 0.00193 ( 28) *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7484 Ramachandran restraints generated. 3742 Oldfield, 0 Emsley, 3742 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7484 Ramachandran restraints generated. 3742 Oldfield, 0 Emsley, 3742 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1683 residues out of total 3358 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 18 poor density : 1665 time to evaluate : 1.172 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 1 MET cc_start: 0.9388 (mpp) cc_final: 0.8413 (tmm) REVERT: A 2 GLN cc_start: 0.9483 (mt0) cc_final: 0.9130 (pm20) REVERT: A 26 PHE cc_start: 0.9805 (t80) cc_final: 0.9390 (t80) REVERT: A 27 LEU cc_start: 0.9546 (mt) cc_final: 0.9182 (mt) REVERT: A 120 PHE cc_start: 0.9523 (m-10) cc_final: 0.9082 (m-10) REVERT: A 155 GLU cc_start: 0.9335 (tm-30) cc_final: 0.8708 (pm20) REVERT: A 156 GLN cc_start: 0.8412 (mm-40) cc_final: 0.8117 (mt0) REVERT: B 2 GLN cc_start: 0.9530 (mt0) cc_final: 0.9253 (pm20) REVERT: B 26 PHE cc_start: 0.9750 (t80) cc_final: 0.9250 (t80) REVERT: B 30 LYS cc_start: 0.9677 (mmmt) cc_final: 0.9418 (mmmt) REVERT: B 34 HIS cc_start: 0.9551 (t70) cc_final: 0.9094 (t70) REVERT: B 35 LYS cc_start: 0.9783 (mttm) cc_final: 0.9556 (mmmm) REVERT: B 71 TYR cc_start: 0.9243 (m-10) cc_final: 0.8570 (m-80) REVERT: B 108 MET cc_start: 0.9655 (ptm) cc_final: 0.9358 (ppp) REVERT: B 111 LYS cc_start: 0.9551 (mmmt) cc_final: 0.9327 (mmmt) REVERT: B 120 PHE cc_start: 0.9365 (m-10) cc_final: 0.9152 (m-80) REVERT: B 154 ILE cc_start: 0.9585 (pt) cc_final: 0.9292 (mm) REVERT: C 26 PHE cc_start: 0.9795 (t80) cc_final: 0.9481 (t80) REVERT: C 58 LEU cc_start: 0.9552 (mt) cc_final: 0.9072 (mt) REVERT: C 91 ARG cc_start: 0.8610 (ttt-90) cc_final: 0.8380 (tpt-90) REVERT: C 100 ARG cc_start: 0.9629 (ttm110) cc_final: 0.9423 (ptm160) REVERT: C 108 MET cc_start: 0.9569 (mtp) cc_final: 0.9273 (mtp) REVERT: C 120 PHE cc_start: 0.9448 (m-80) cc_final: 0.8891 (m-80) REVERT: C 123 ILE cc_start: 0.9368 (tt) cc_final: 0.9153 (tt) REVERT: D 1 MET cc_start: 0.9287 (mmp) cc_final: 0.8308 (tmm) REVERT: D 2 GLN cc_start: 0.9555 (mt0) cc_final: 0.9131 (pm20) REVERT: D 24 GLN cc_start: 0.9582 (tt0) cc_final: 0.9374 (tt0) REVERT: D 26 PHE cc_start: 0.9787 (t80) cc_final: 0.9521 (t80) REVERT: D 35 LYS cc_start: 0.9784 (mttm) cc_final: 0.9539 (mmmm) REVERT: D 108 MET cc_start: 0.9509 (ttt) cc_final: 0.8634 (ttt) REVERT: D 114 ILE cc_start: 0.9306 (mm) cc_final: 0.9079 (mm) REVERT: D 116 SER cc_start: 0.9719 (m) cc_final: 0.9151 (p) REVERT: D 120 PHE cc_start: 0.9291 (m-10) cc_final: 0.8828 (m-80) REVERT: F 9 GLU cc_start: 0.9715 (tp30) cc_final: 0.9510 (tp30) REVERT: F 22 ILE cc_start: 0.9801 (mt) cc_final: 0.9509 (mm) REVERT: F 23 ASN cc_start: 0.9653 (m-40) cc_final: 0.9214 (m-40) REVERT: F 26 PHE cc_start: 0.9788 (t80) cc_final: 0.9428 (t80) REVERT: F 71 TYR cc_start: 0.9455 (m-10) cc_final: 0.8634 (m-80) REVERT: F 111 LYS cc_start: 0.9517 (mmmt) cc_final: 0.9253 (mmmt) REVERT: F 120 PHE cc_start: 0.9351 (m-10) cc_final: 0.9148 (m-10) REVERT: E 26 PHE cc_start: 0.9795 (t80) cc_final: 0.9350 (t80) REVERT: E 27 LEU cc_start: 0.9548 (mt) cc_final: 0.9208 (mt) REVERT: E 58 LEU cc_start: 0.9645 (mt) cc_final: 0.9299 (mt) REVERT: E 111 LYS cc_start: 0.9602 (mmmt) cc_final: 0.9390 (mmmt) REVERT: E 120 PHE cc_start: 0.9556 (m-10) cc_final: 0.9317 (m-80) REVERT: E 139 ASP cc_start: 0.9529 (m-30) cc_final: 0.9163 (p0) REVERT: G 1 MET cc_start: 0.9242 (mpp) cc_final: 0.8949 (mpp) REVERT: G 2 GLN cc_start: 0.9498 (mt0) cc_final: 0.9176 (pm20) REVERT: G 8 ILE cc_start: 0.9435 (mm) cc_final: 0.9223 (mm) REVERT: G 23 ASN cc_start: 0.9719 (m-40) cc_final: 0.9382 (t0) REVERT: G 26 PHE cc_start: 0.9667 (t80) cc_final: 0.9387 (t80) REVERT: G 27 LEU cc_start: 0.9593 (mt) cc_final: 0.9162 (mm) REVERT: G 56 GLU cc_start: 0.9589 (tt0) cc_final: 0.9387 (pp20) REVERT: G 100 ARG cc_start: 0.9463 (ttp-110) cc_final: 0.9167 (ptm160) REVERT: G 120 PHE cc_start: 0.9476 (m-10) cc_final: 0.9160 (m-80) REVERT: G 154 ILE cc_start: 0.9526 (pt) cc_final: 0.9248 (mt) REVERT: H 10 PHE cc_start: 0.9580 (m-10) cc_final: 0.9370 (m-80) REVERT: H 26 PHE cc_start: 0.9753 (t80) cc_final: 0.9361 (t80) REVERT: H 71 TYR cc_start: 0.9419 (m-80) cc_final: 0.8691 (m-80) REVERT: H 99 ASP cc_start: 0.9383 (p0) cc_final: 0.9000 (p0) REVERT: H 100 ARG cc_start: 0.9449 (mmt180) cc_final: 0.9239 (mmm160) REVERT: H 111 LYS cc_start: 0.9538 (mmmt) cc_final: 0.9285 (mmmt) REVERT: H 120 PHE cc_start: 0.9217 (m-10) cc_final: 0.8991 (m-80) REVERT: H 154 ILE cc_start: 0.9477 (pt) cc_final: 0.9240 (mp) REVERT: I 2 GLN cc_start: 0.9568 (mt0) cc_final: 0.9229 (mm-40) REVERT: I 24 GLN cc_start: 0.9580 (tt0) cc_final: 0.9277 (tm-30) REVERT: I 26 PHE cc_start: 0.9793 (t80) cc_final: 0.9512 (t80) REVERT: I 126 ASP cc_start: 0.9464 (m-30) cc_final: 0.9252 (m-30) REVERT: J 1 MET cc_start: 0.9439 (mpp) cc_final: 0.8827 (mpp) REVERT: J 2 GLN cc_start: 0.9496 (mt0) cc_final: 0.9206 (mm-40) REVERT: J 26 PHE cc_start: 0.9722 (t80) cc_final: 0.9447 (t80) REVERT: J 108 MET cc_start: 0.9503 (ptm) cc_final: 0.9218 (ptm) REVERT: J 120 PHE cc_start: 0.9430 (m-10) cc_final: 0.9067 (m-80) REVERT: J 123 ILE cc_start: 0.9630 (pt) cc_final: 0.9411 (tt) REVERT: J 134 LEU cc_start: 0.9675 (mp) cc_final: 0.9471 (pp) REVERT: K 2 GLN cc_start: 0.9571 (mt0) cc_final: 0.9359 (pm20) REVERT: K 10 PHE cc_start: 0.9535 (m-10) cc_final: 0.9325 (m-80) REVERT: K 22 ILE cc_start: 0.9799 (mt) cc_final: 0.9544 (tt) REVERT: K 23 ASN cc_start: 0.9740 (m-40) cc_final: 0.9363 (m-40) REVERT: K 26 PHE cc_start: 0.9736 (t80) cc_final: 0.9231 (t80) REVERT: K 30 LYS cc_start: 0.9711 (mmmt) cc_final: 0.9442 (mmtt) REVERT: K 58 LEU cc_start: 0.9734 (mt) cc_final: 0.9532 (mt) REVERT: K 120 PHE cc_start: 0.9266 (m-80) cc_final: 0.8791 (m-80) REVERT: L 22 ILE cc_start: 0.9724 (mt) cc_final: 0.9439 (mm) REVERT: L 23 ASN cc_start: 0.9563 (m-40) cc_final: 0.9157 (m-40) REVERT: L 26 PHE cc_start: 0.9799 (t80) cc_final: 0.9367 (t80) REVERT: L 30 LYS cc_start: 0.9662 (mmmt) cc_final: 0.9424 (mmmt) REVERT: L 34 HIS cc_start: 0.9530 (t70) cc_final: 0.9168 (t70) REVERT: L 52 MET cc_start: 0.9523 (mtp) cc_final: 0.9016 (mtp) REVERT: L 71 TYR cc_start: 0.9390 (m-80) cc_final: 0.8890 (m-80) REVERT: L 108 MET cc_start: 0.9394 (ttp) cc_final: 0.8994 (mtp) REVERT: L 120 PHE cc_start: 0.9620 (m-80) cc_final: 0.9208 (m-80) REVERT: L 150 LEU cc_start: 0.9872 (tp) cc_final: 0.9663 (tp) REVERT: M 1 MET cc_start: 0.9406 (mmm) cc_final: 0.8176 (tmm) REVERT: M 2 GLN cc_start: 0.9600 (mt0) cc_final: 0.8947 (pp30) REVERT: M 25 TYR cc_start: 0.9549 (m-10) cc_final: 0.9310 (m-80) REVERT: M 26 PHE cc_start: 0.9737 (t80) cc_final: 0.9171 (t80) REVERT: M 27 LEU cc_start: 0.9679 (mt) cc_final: 0.9335 (mt) REVERT: M 35 LYS cc_start: 0.9796 (mttm) cc_final: 0.9551 (mmmm) REVERT: M 52 MET cc_start: 0.9093 (mtm) cc_final: 0.8390 (mtm) REVERT: M 155 GLU cc_start: 0.8973 (tp30) cc_final: 0.8186 (pp20) REVERT: M 156 GLN cc_start: 0.7048 (tt0) cc_final: 0.6529 (tt0) REVERT: N 2 GLN cc_start: 0.9476 (mt0) cc_final: 0.9246 (pm20) REVERT: N 26 PHE cc_start: 0.9716 (t80) cc_final: 0.9163 (t80) REVERT: N 27 LEU cc_start: 0.9649 (mt) cc_final: 0.9262 (mt) REVERT: N 30 LYS cc_start: 0.9703 (mmmt) cc_final: 0.9466 (mmtm) REVERT: N 71 TYR cc_start: 0.9396 (m-10) cc_final: 0.8922 (m-80) REVERT: N 108 MET cc_start: 0.9386 (ptm) cc_final: 0.8722 (ptm) REVERT: N 139 ASP cc_start: 0.9664 (m-30) cc_final: 0.9391 (p0) REVERT: O 8 ILE cc_start: 0.9494 (mm) cc_final: 0.9293 (mm) REVERT: O 26 PHE cc_start: 0.9700 (t80) cc_final: 0.9467 (t80) REVERT: O 32 GLN cc_start: 0.9298 (pt0) cc_final: 0.9054 (pt0) REVERT: O 39 LYS cc_start: 0.9562 (mppt) cc_final: 0.9336 (mmtm) REVERT: O 120 PHE cc_start: 0.9282 (m-10) cc_final: 0.9044 (m-80) REVERT: P 25 TYR cc_start: 0.9661 (m-10) cc_final: 0.9445 (m-80) REVERT: P 26 PHE cc_start: 0.9754 (t80) cc_final: 0.9293 (t80) REVERT: P 32 GLN cc_start: 0.9516 (pm20) cc_final: 0.9244 (pm20) REVERT: P 35 LYS cc_start: 0.9763 (mttm) cc_final: 0.9541 (mtpt) REVERT: P 39 LYS cc_start: 0.9702 (mtmt) cc_final: 0.9500 (mtmm) REVERT: P 120 PHE cc_start: 0.9526 (m-10) cc_final: 0.9241 (m-10) REVERT: P 139 ASP cc_start: 0.9646 (m-30) cc_final: 0.9147 (p0) REVERT: Q 26 PHE cc_start: 0.9784 (t80) cc_final: 0.9385 (t80) REVERT: Q 120 PHE cc_start: 0.9441 (m-10) cc_final: 0.9128 (m-80) REVERT: Q 139 ASP cc_start: 0.9672 (m-30) cc_final: 0.9277 (p0) REVERT: Q 140 LEU cc_start: 0.9810 (mt) cc_final: 0.9480 (mt) REVERT: Q 150 LEU cc_start: 0.9873 (tp) cc_final: 0.9629 (tp) REVERT: R 2 GLN cc_start: 0.9545 (mt0) cc_final: 0.9313 (pm20) REVERT: R 120 PHE cc_start: 0.9586 (m-10) cc_final: 0.9312 (m-80) REVERT: R 155 GLU cc_start: 0.9102 (tp30) cc_final: 0.8756 (tp30) REVERT: S 26 PHE cc_start: 0.9761 (t80) cc_final: 0.9355 (t80) REVERT: S 53 ARG cc_start: 0.9477 (tmm-80) cc_final: 0.9264 (ttp80) REVERT: S 108 MET cc_start: 0.9583 (ptt) cc_final: 0.9285 (ppp) REVERT: S 109 ARG cc_start: 0.9658 (ttm-80) cc_final: 0.9336 (mtp-110) REVERT: S 111 LYS cc_start: 0.9527 (mmmt) cc_final: 0.9318 (mmmt) REVERT: S 120 PHE cc_start: 0.9431 (m-10) cc_final: 0.9156 (m-80) REVERT: T 2 GLN cc_start: 0.9475 (mt0) cc_final: 0.9093 (mm-40) REVERT: T 9 GLU cc_start: 0.9729 (tp30) cc_final: 0.9511 (tp30) REVERT: T 26 PHE cc_start: 0.9736 (t80) cc_final: 0.9329 (t80) REVERT: T 32 GLN cc_start: 0.9406 (pt0) cc_final: 0.9082 (pt0) REVERT: T 52 MET cc_start: 0.9476 (mtt) cc_final: 0.9221 (mtm) REVERT: T 61 ARG cc_start: 0.9835 (tpt170) cc_final: 0.9605 (tpt-90) REVERT: T 108 MET cc_start: 0.9454 (tpt) cc_final: 0.8760 (tpt) REVERT: T 109 ARG cc_start: 0.9536 (ttm-80) cc_final: 0.9024 (tpm170) REVERT: T 116 SER cc_start: 0.9587 (p) cc_final: 0.9081 (p) REVERT: T 120 PHE cc_start: 0.9378 (m-10) cc_final: 0.8938 (m-10) REVERT: T 139 ASP cc_start: 0.9638 (m-30) cc_final: 0.9061 (m-30) REVERT: U 2 GLN cc_start: 0.9581 (mt0) cc_final: 0.9363 (pm20) REVERT: U 26 PHE cc_start: 0.9751 (t80) cc_final: 0.9204 (t80) REVERT: U 34 HIS cc_start: 0.9431 (t70) cc_final: 0.9021 (t70) REVERT: U 35 LYS cc_start: 0.9751 (mttm) cc_final: 0.9535 (mmmm) REVERT: U 58 LEU cc_start: 0.9594 (mt) cc_final: 0.9113 (mt) REVERT: U 91 ARG cc_start: 0.8598 (ttt-90) cc_final: 0.8314 (tpt170) REVERT: U 100 ARG cc_start: 0.9588 (ttm110) cc_final: 0.9327 (ptm160) REVERT: U 101 LEU cc_start: 0.9484 (OUTLIER) cc_final: 0.9260 (mt) REVERT: U 108 MET cc_start: 0.9460 (ptm) cc_final: 0.9086 (ptm) REVERT: U 120 PHE cc_start: 0.9523 (m-10) cc_final: 0.8992 (m-80) REVERT: U 131 ILE cc_start: 0.9076 (tt) cc_final: 0.8828 (tp) REVERT: V 26 PHE cc_start: 0.9825 (t80) cc_final: 0.9354 (t80) REVERT: V 71 TYR cc_start: 0.8783 (m-80) cc_final: 0.7941 (m-80) REVERT: V 108 MET cc_start: 0.9517 (ptm) cc_final: 0.9041 (ptt) REVERT: V 111 LYS cc_start: 0.9566 (mmmt) cc_final: 0.9361 (mmmt) REVERT: V 120 PHE cc_start: 0.9544 (m-10) cc_final: 0.9206 (m-80) REVERT: V 150 LEU cc_start: 0.9838 (tp) cc_final: 0.9621 (tp) REVERT: W 2 GLN cc_start: 0.9564 (mt0) cc_final: 0.9305 (pm20) REVERT: W 23 ASN cc_start: 0.9660 (m-40) cc_final: 0.9361 (t0) REVERT: W 26 PHE cc_start: 0.9696 (t80) cc_final: 0.9089 (t80) REVERT: W 30 LYS cc_start: 0.9650 (mmmt) cc_final: 0.9357 (mmtt) REVERT: W 56 GLU cc_start: 0.9517 (tt0) cc_final: 0.9135 (tp30) REVERT: W 60 ASP cc_start: 0.9598 (m-30) cc_final: 0.8992 (m-30) REVERT: W 111 LYS cc_start: 0.9574 (mmmt) cc_final: 0.9350 (mmmt) REVERT: X 22 ILE cc_start: 0.9871 (mt) cc_final: 0.9655 (mm) REVERT: X 23 ASN cc_start: 0.9725 (m-40) cc_final: 0.9475 (m-40) REVERT: X 26 PHE cc_start: 0.9793 (t80) cc_final: 0.9291 (t80) REVERT: X 34 HIS cc_start: 0.9735 (t70) cc_final: 0.9508 (t70) REVERT: X 35 LYS cc_start: 0.9819 (mttm) cc_final: 0.9579 (mmmm) REVERT: X 120 PHE cc_start: 0.9609 (m-10) cc_final: 0.9291 (m-80) outliers start: 18 outliers final: 3 residues processed: 1672 average time/residue: 0.2333 time to fit residues: 580.8125 Evaluate side-chains 1257 residues out of total 3358 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 4 poor density : 1253 time to evaluate : 1.231 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 360 random chunks: chunk 197 optimal weight: 9.9990 chunk 215 optimal weight: 5.9990 chunk 20 optimal weight: 7.9990 chunk 132 optimal weight: 10.0000 chunk 261 optimal weight: 4.9990 chunk 248 optimal weight: 3.9990 chunk 207 optimal weight: 4.9990 chunk 155 optimal weight: 9.9990 chunk 244 optimal weight: 8.9990 chunk 183 optimal weight: 3.9990 chunk 298 optimal weight: 7.9990 overall best weight: 4.7990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 23 ASN ** A 28 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 34 HIS A 130 HIS B 112 HIS C 23 ASN ** C 28 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 118 ASN ** C 156 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 112 HIS ** D 156 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 28 HIS F 76 HIS F 112 HIS ** F 156 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 112 HIS E 118 ASN ** E 156 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 28 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 32 GLN ** G 156 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 28 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** H 112 HIS ** H 156 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 130 HIS ** I 156 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 28 HIS J 32 GLN J 76 HIS J 130 HIS K 32 GLN K 76 HIS L 23 ASN ** L 28 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** L 130 HIS ** M 23 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 76 HIS ** O 32 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 130 HIS P 14 GLN P 23 ASN ** P 32 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 118 ASN P 130 HIS ** Q 28 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Q 130 HIS Q 156 GLN R 130 HIS ** R 156 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 28 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** S 112 HIS S 118 ASN ** T 32 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 129 HIS U 76 HIS V 28 HIS V 34 HIS ** V 72 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 112 HIS V 156 GLN W 28 HIS W 112 HIS W 130 HIS ** X 28 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** X 72 GLN X 130 HIS Total number of N/Q/H flips: 45 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3280 r_free = 0.3280 target = 0.065174 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 35)----------------| | r_work = 0.2931 r_free = 0.2931 target = 0.047575 restraints weight = 143994.861| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 27)----------------| | r_work = 0.2971 r_free = 0.2971 target = 0.049665 restraints weight = 102086.903| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 30)----------------| | r_work = 0.3007 r_free = 0.3007 target = 0.051480 restraints weight = 77891.712| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 28)----------------| | r_work = 0.3036 r_free = 0.3036 target = 0.052952 restraints weight = 61769.645| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 28)----------------| | r_work = 0.3061 r_free = 0.3061 target = 0.054196 restraints weight = 50591.126| |-----------------------------------------------------------------------------| r_work (final): 0.3102 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8594 moved from start: 0.4074 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.058 32100 Z= 0.195 Angle : 0.735 15.255 43500 Z= 0.373 Chirality : 0.039 0.229 4829 Planarity : 0.004 0.037 5615 Dihedral : 8.596 87.828 4222 Min Nonbonded Distance : 2.197 Molprobity Statistics. All-atom Clashscore : 16.52 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.79 % Favored : 98.21 % Rotamer: Outliers : 0.75 % Allowed : 6.39 % Favored : 92.86 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z 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: -1.58 (0.12), residues: 3742 helix: -0.50 (0.08), residues: 3082 sheet: None (None), residues: 0 loop : -3.09 (0.20), residues: 660 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.007 0.001 ARG L 103 TYR 0.015 0.001 TYR C 149 PHE 0.033 0.003 PHE M 120 TRP 0.010 0.002 TRP C 37 HIS 0.011 0.001 HIS A 130 Details of bonding type rmsd covalent geometry : bond 0.00393 (32072) covalent geometry : angle 0.73500 (43500) hydrogen bonds : bond 0.06073 ( 1930) hydrogen bonds : angle 5.24470 ( 5790) Misc. bond : bond 0.00102 ( 28) *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7484 Ramachandran restraints generated. 3742 Oldfield, 0 Emsley, 3742 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7484 Ramachandran restraints generated. 3742 Oldfield, 0 Emsley, 3742 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1618 residues out of total 3358 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 25 poor density : 1593 time to evaluate : 0.988 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 23 ASN cc_start: 0.9867 (m-40) cc_final: 0.9651 (m-40) REVERT: A 26 PHE cc_start: 0.9569 (t80) cc_final: 0.8957 (t80) REVERT: A 100 ARG cc_start: 0.9271 (mmm160) cc_final: 0.9013 (mmm160) REVERT: A 102 ARG cc_start: 0.8534 (mtt180) cc_final: 0.8098 (mtp85) REVERT: A 111 LYS cc_start: 0.9416 (mmpt) cc_final: 0.9133 (mmmt) REVERT: A 120 PHE cc_start: 0.9365 (m-10) cc_final: 0.8956 (m-80) REVERT: A 130 HIS cc_start: 0.8809 (m90) cc_final: 0.8495 (m-70) REVERT: A 139 ASP cc_start: 0.9218 (m-30) cc_final: 0.8979 (m-30) REVERT: A 156 GLN cc_start: 0.8901 (mm-40) cc_final: 0.8514 (mt0) REVERT: B 1 MET cc_start: 0.9002 (mpp) cc_final: 0.8179 (tmm) REVERT: B 2 GLN cc_start: 0.9543 (mt0) cc_final: 0.9081 (tp-100) REVERT: B 23 ASN cc_start: 0.9700 (m-40) cc_final: 0.9487 (p0) REVERT: B 26 PHE cc_start: 0.9498 (t80) cc_final: 0.9078 (t80) REVERT: B 56 GLU cc_start: 0.9643 (tt0) cc_final: 0.9265 (tp30) REVERT: B 58 LEU cc_start: 0.9199 (mt) cc_final: 0.8980 (mt) REVERT: B 86 MET cc_start: 0.9881 (ptp) cc_final: 0.9611 (ptp) REVERT: B 102 ARG cc_start: 0.8348 (mtt180) cc_final: 0.7424 (mtt-85) REVERT: B 111 LYS cc_start: 0.9612 (mmmt) cc_final: 0.9345 (mmmt) REVERT: C 10 PHE cc_start: 0.9448 (m-80) cc_final: 0.9240 (m-80) REVERT: C 26 PHE cc_start: 0.9607 (t80) cc_final: 0.9238 (t80) REVERT: C 27 LEU cc_start: 0.9397 (mt) cc_final: 0.8904 (mt) REVERT: C 71 TYR cc_start: 0.9304 (m-80) cc_final: 0.8455 (m-80) REVERT: C 88 GLN cc_start: 0.9670 (mt0) cc_final: 0.9432 (mt0) REVERT: C 102 ARG cc_start: 0.8675 (mtt180) cc_final: 0.8280 (mtp85) REVERT: C 108 MET cc_start: 0.9528 (mtp) cc_final: 0.9134 (mtp) REVERT: C 111 LYS cc_start: 0.9454 (mmpt) cc_final: 0.9240 (mmmt) REVERT: C 120 PHE cc_start: 0.9201 (m-80) cc_final: 0.8294 (m-80) REVERT: C 129 HIS cc_start: 0.9677 (m90) cc_final: 0.9407 (m90) REVERT: D 1 MET cc_start: 0.8922 (mmp) cc_final: 0.8382 (tmm) REVERT: D 2 GLN cc_start: 0.9531 (mt0) cc_final: 0.8907 (pm20) REVERT: D 26 PHE cc_start: 0.9534 (t80) cc_final: 0.9273 (t80) REVERT: D 58 LEU cc_start: 0.9416 (mt) cc_final: 0.9187 (mt) REVERT: D 102 ARG cc_start: 0.8387 (mtt180) cc_final: 0.8087 (mtp85) REVERT: D 116 SER cc_start: 0.9465 (m) cc_final: 0.9131 (p) REVERT: D 155 GLU cc_start: 0.8995 (tp30) cc_final: 0.8146 (tm-30) REVERT: F 2 GLN cc_start: 0.9114 (pm20) cc_final: 0.8908 (pm20) REVERT: F 6 GLU cc_start: 0.9578 (tp30) cc_final: 0.9334 (tp30) REVERT: F 9 GLU cc_start: 0.9682 (tp30) cc_final: 0.9470 (tp30) REVERT: F 23 ASN cc_start: 0.9800 (m-40) cc_final: 0.9519 (m-40) REVERT: F 26 PHE cc_start: 0.9602 (t80) cc_final: 0.9141 (t80) REVERT: F 50 ASP cc_start: 0.9880 (t0) cc_final: 0.9568 (t0) REVERT: F 56 GLU cc_start: 0.9715 (tt0) cc_final: 0.9440 (pp20) REVERT: F 61 ARG cc_start: 0.9746 (tpt-90) cc_final: 0.9526 (tpt170) REVERT: F 108 MET cc_start: 0.9325 (ptt) cc_final: 0.8953 (ppp) REVERT: F 111 LYS cc_start: 0.9514 (mmmt) cc_final: 0.9212 (mmmt) REVERT: E 24 GLN cc_start: 0.9530 (tt0) cc_final: 0.9309 (tm-30) REVERT: E 26 PHE cc_start: 0.9541 (t80) cc_final: 0.8939 (t80) REVERT: E 27 LEU cc_start: 0.9228 (mt) cc_final: 0.8748 (mt) REVERT: E 35 LYS cc_start: 0.9832 (mmtp) cc_final: 0.9622 (mmmm) REVERT: E 49 PHE cc_start: 0.9712 (m-10) cc_final: 0.9512 (m-80) REVERT: E 52 MET cc_start: 0.9065 (mtm) cc_final: 0.8614 (mtm) REVERT: E 111 LYS cc_start: 0.9469 (mmmt) cc_final: 0.9157 (mmmt) REVERT: E 120 PHE cc_start: 0.9263 (m-10) cc_final: 0.8994 (m-80) REVERT: E 139 ASP cc_start: 0.9317 (m-30) cc_final: 0.8898 (m-30) REVERT: E 143 LYS cc_start: 0.9316 (tmmt) cc_final: 0.9112 (tmtt) REVERT: G 2 GLN cc_start: 0.9579 (mt0) cc_final: 0.9257 (pm20) REVERT: G 26 PHE cc_start: 0.9386 (t80) cc_final: 0.9053 (t80) REVERT: G 27 LEU cc_start: 0.9390 (mt) cc_final: 0.8911 (mt) REVERT: G 35 LYS cc_start: 0.9880 (mmmm) cc_final: 0.9555 (mmmm) REVERT: G 49 PHE cc_start: 0.9768 (m-80) cc_final: 0.9531 (m-80) REVERT: G 56 GLU cc_start: 0.9686 (tt0) cc_final: 0.9477 (pp20) REVERT: G 88 GLN cc_start: 0.9668 (mt0) cc_final: 0.9394 (mt0) REVERT: G 102 ARG cc_start: 0.8463 (mtt180) cc_final: 0.8102 (mtp85) REVERT: G 139 ASP cc_start: 0.9301 (m-30) cc_final: 0.8986 (m-30) REVERT: G 154 ILE cc_start: 0.9500 (pt) cc_final: 0.9236 (mt) REVERT: H 26 PHE cc_start: 0.9548 (t80) cc_final: 0.9223 (t80) REVERT: H 35 LYS cc_start: 0.9869 (mmmm) cc_final: 0.9555 (mmmm) REVERT: H 50 ASP cc_start: 0.9787 (m-30) cc_final: 0.9541 (t70) REVERT: H 52 MET cc_start: 0.8920 (mtt) cc_final: 0.8717 (mtt) REVERT: H 71 TYR cc_start: 0.9491 (m-10) cc_final: 0.8762 (m-80) REVERT: H 111 LYS cc_start: 0.9560 (mmmt) cc_final: 0.9270 (mmmt) REVERT: H 116 SER cc_start: 0.9674 (m) cc_final: 0.9239 (p) REVERT: H 120 PHE cc_start: 0.9350 (m-10) cc_final: 0.9076 (m-80) REVERT: H 126 ASP cc_start: 0.9626 (m-30) cc_final: 0.9383 (m-30) REVERT: I 1 MET cc_start: 0.9002 (mpp) cc_final: 0.8568 (mpp) REVERT: I 2 GLN cc_start: 0.9556 (mt0) cc_final: 0.9170 (mm-40) REVERT: I 6 GLU cc_start: 0.9526 (tp30) cc_final: 0.9300 (tp30) REVERT: I 26 PHE cc_start: 0.9589 (t80) cc_final: 0.9259 (t80) REVERT: I 50 ASP cc_start: 0.9877 (t0) cc_final: 0.9673 (t70) REVERT: I 86 MET cc_start: 0.9888 (ptp) cc_final: 0.9652 (ptp) REVERT: I 111 LYS cc_start: 0.9487 (mmpt) cc_final: 0.9266 (mmmt) REVERT: I 120 PHE cc_start: 0.9290 (m-80) cc_final: 0.8802 (m-80) REVERT: I 130 HIS cc_start: 0.9662 (OUTLIER) cc_final: 0.9461 (t-90) REVERT: J 1 MET cc_start: 0.9151 (mpp) cc_final: 0.8829 (mpp) REVERT: J 26 PHE cc_start: 0.9536 (t80) cc_final: 0.9153 (t80) REVERT: J 91 ARG cc_start: 0.8887 (ttt90) cc_final: 0.8543 (tpt170) REVERT: J 108 MET cc_start: 0.9526 (ptm) cc_final: 0.9154 (ptm) REVERT: J 111 LYS cc_start: 0.9464 (mmpt) cc_final: 0.9253 (mmmt) REVERT: J 120 PHE cc_start: 0.9235 (m-10) cc_final: 0.8926 (m-80) REVERT: J 123 ILE cc_start: 0.9597 (pt) cc_final: 0.9391 (tt) REVERT: J 134 LEU cc_start: 0.9813 (mp) cc_final: 0.9573 (pp) REVERT: J 156 GLN cc_start: 0.7544 (pt0) cc_final: 0.7217 (pt0) REVERT: K 1 MET cc_start: 0.9126 (mpp) cc_final: 0.8500 (mpp) REVERT: K 2 GLN cc_start: 0.9520 (mt0) cc_final: 0.9097 (pp30) REVERT: K 26 PHE cc_start: 0.9468 (t80) cc_final: 0.8954 (t80) REVERT: K 73 ARG cc_start: 0.9287 (mtm110) cc_final: 0.9055 (mtm110) REVERT: K 111 LYS cc_start: 0.9466 (mmpt) cc_final: 0.9146 (mmmt) REVERT: K 120 PHE cc_start: 0.9214 (m-80) cc_final: 0.8549 (m-80) REVERT: L 10 PHE cc_start: 0.9543 (m-80) cc_final: 0.9142 (m-80) REVERT: L 26 PHE cc_start: 0.9605 (t80) cc_final: 0.8864 (t80) REVERT: L 27 LEU cc_start: 0.9402 (mt) cc_final: 0.8743 (mt) REVERT: L 34 HIS cc_start: 0.9420 (t70) cc_final: 0.9068 (t-90) REVERT: L 52 MET cc_start: 0.9570 (mtp) cc_final: 0.9111 (mtp) REVERT: L 86 MET cc_start: 0.9853 (ptp) cc_final: 0.9607 (ptp) REVERT: L 88 GLN cc_start: 0.9649 (mt0) cc_final: 0.9424 (mt0) REVERT: L 102 ARG cc_start: 0.8585 (mtt180) cc_final: 0.8149 (mtp85) REVERT: L 111 LYS cc_start: 0.9529 (mmpt) cc_final: 0.9290 (mmmt) REVERT: L 120 PHE cc_start: 0.9298 (m-80) cc_final: 0.8771 (m-80) REVERT: L 156 GLN cc_start: 0.7290 (pt0) cc_final: 0.6725 (pt0) REVERT: M 1 MET cc_start: 0.8861 (mmm) cc_final: 0.8049 (tmm) REVERT: M 2 GLN cc_start: 0.9481 (mt0) cc_final: 0.8848 (pp30) REVERT: M 26 PHE cc_start: 0.9422 (t80) cc_final: 0.9045 (t80) REVERT: M 27 LEU cc_start: 0.9339 (mt) cc_final: 0.8716 (mt) REVERT: M 39 LYS cc_start: 0.9642 (mttp) cc_final: 0.9410 (mtmm) REVERT: M 49 PHE cc_start: 0.9677 (m-80) cc_final: 0.9309 (m-80) REVERT: M 52 MET cc_start: 0.8788 (mtm) cc_final: 0.8545 (mtm) REVERT: M 111 LYS cc_start: 0.9503 (mmpt) cc_final: 0.9291 (mmmt) REVERT: M 116 SER cc_start: 0.9713 (m) cc_final: 0.9452 (p) REVERT: M 120 PHE cc_start: 0.9420 (m-80) cc_final: 0.9024 (m-10) REVERT: M 123 ILE cc_start: 0.9142 (tt) cc_final: 0.8899 (tt) REVERT: M 155 GLU cc_start: 0.8958 (tp30) cc_final: 0.8753 (mp0) REVERT: M 156 GLN cc_start: 0.8903 (tt0) cc_final: 0.7569 (tt0) REVERT: N 2 GLN cc_start: 0.9517 (mt0) cc_final: 0.9264 (pm20) REVERT: N 10 PHE cc_start: 0.9545 (m-80) cc_final: 0.9177 (m-80) REVERT: N 23 ASN cc_start: 0.9549 (m-40) cc_final: 0.9131 (t0) REVERT: N 26 PHE cc_start: 0.9463 (t80) cc_final: 0.9153 (t80) REVERT: N 27 LEU cc_start: 0.9344 (mt) cc_final: 0.8579 (mt) REVERT: N 50 ASP cc_start: 0.9774 (m-30) cc_final: 0.9561 (m-30) REVERT: N 91 ARG cc_start: 0.8823 (ttt90) cc_final: 0.8569 (tpt170) REVERT: N 111 LYS cc_start: 0.9546 (mmpt) cc_final: 0.9244 (mmmt) REVERT: N 120 PHE cc_start: 0.9199 (m-80) cc_final: 0.8845 (m-80) REVERT: N 131 ILE cc_start: 0.9354 (tt) cc_final: 0.9025 (tt) REVERT: N 139 ASP cc_start: 0.9384 (m-30) cc_final: 0.9112 (m-30) REVERT: O 26 PHE cc_start: 0.9552 (t80) cc_final: 0.9080 (t80) REVERT: O 32 GLN cc_start: 0.9096 (pt0) cc_final: 0.8713 (pt0) REVERT: O 43 TYR cc_start: 0.9476 (t80) cc_final: 0.8933 (t80) REVERT: O 91 ARG cc_start: 0.8837 (ttt90) cc_final: 0.8576 (tpt170) REVERT: O 102 ARG cc_start: 0.8527 (mtt180) cc_final: 0.8043 (mtp85) REVERT: O 109 ARG cc_start: 0.9393 (mtt-85) cc_final: 0.9155 (mtt-85) REVERT: O 111 LYS cc_start: 0.9446 (mmpt) cc_final: 0.9178 (mmmt) REVERT: O 156 GLN cc_start: 0.8037 (pp30) cc_final: 0.7683 (pp30) REVERT: P 23 ASN cc_start: 0.9854 (m-40) cc_final: 0.9532 (t0) REVERT: P 26 PHE cc_start: 0.9445 (t80) cc_final: 0.8776 (t80) REVERT: P 27 LEU cc_start: 0.9410 (mt) cc_final: 0.8920 (mt) REVERT: P 32 GLN cc_start: 0.9374 (pm20) cc_final: 0.8866 (pm20) REVERT: P 52 MET cc_start: 0.9537 (mtt) cc_final: 0.9115 (mtt) REVERT: P 56 GLU cc_start: 0.9726 (tt0) cc_final: 0.9522 (pp20) REVERT: P 71 TYR cc_start: 0.9175 (m-80) cc_final: 0.8901 (m-80) REVERT: P 108 MET cc_start: 0.9471 (ptt) cc_final: 0.9078 (ppp) REVERT: P 111 LYS cc_start: 0.9527 (mmpt) cc_final: 0.9241 (mmmt) REVERT: P 120 PHE cc_start: 0.9387 (m-10) cc_final: 0.9174 (m-10) REVERT: P 129 HIS cc_start: 0.9646 (m90) cc_final: 0.9383 (m90) REVERT: Q 26 PHE cc_start: 0.9537 (t80) cc_final: 0.9018 (t80) REVERT: Q 86 MET cc_start: 0.9848 (ptp) cc_final: 0.9612 (ptp) REVERT: Q 88 GLN cc_start: 0.9657 (mt0) cc_final: 0.9416 (mt0) REVERT: Q 102 ARG cc_start: 0.8389 (mtt180) cc_final: 0.7939 (mtp85) REVERT: Q 111 LYS cc_start: 0.9593 (mmpt) cc_final: 0.9310 (mmmt) REVERT: Q 120 PHE cc_start: 0.9252 (m-10) cc_final: 0.8960 (m-10) REVERT: Q 129 HIS cc_start: 0.9702 (m90) cc_final: 0.9480 (m90) REVERT: Q 139 ASP cc_start: 0.9313 (m-30) cc_final: 0.8760 (m-30) REVERT: R 1 MET cc_start: 0.8690 (mpp) cc_final: 0.8239 (mpp) REVERT: R 2 GLN cc_start: 0.9511 (mt0) cc_final: 0.9070 (pp30) REVERT: R 45 ARG cc_start: 0.9101 (mtp85) cc_final: 0.8639 (mmm-85) REVERT: R 49 PHE cc_start: 0.9653 (m-10) cc_final: 0.9267 (m-80) REVERT: R 52 MET cc_start: 0.9518 (mtm) cc_final: 0.9247 (mtm) REVERT: R 56 GLU cc_start: 0.9625 (tt0) cc_final: 0.9263 (tp30) REVERT: R 100 ARG cc_start: 0.9262 (mmm160) cc_final: 0.8907 (mmm160) REVERT: R 102 ARG cc_start: 0.8383 (mtt180) cc_final: 0.8088 (mtp85) REVERT: R 108 MET cc_start: 0.9349 (ptt) cc_final: 0.8978 (ppp) REVERT: R 111 LYS cc_start: 0.9475 (mmpt) cc_final: 0.9192 (mmmt) REVERT: R 126 ASP cc_start: 0.9706 (m-30) cc_final: 0.9459 (m-30) REVERT: S 1 MET cc_start: 0.9001 (mpp) cc_final: 0.8517 (mpp) REVERT: S 23 ASN cc_start: 0.9795 (m-40) cc_final: 0.9546 (t0) REVERT: S 26 PHE cc_start: 0.9535 (t80) cc_final: 0.8961 (t80) REVERT: S 27 LEU cc_start: 0.9293 (mt) cc_final: 0.8743 (mt) REVERT: S 53 ARG cc_start: 0.9518 (tmm-80) cc_final: 0.9129 (tmm-80) REVERT: S 102 ARG cc_start: 0.8433 (mtt180) cc_final: 0.7991 (mtp85) REVERT: S 108 MET cc_start: 0.9268 (ptt) cc_final: 0.9058 (ppp) REVERT: S 111 LYS cc_start: 0.9486 (mmmt) cc_final: 0.9231 (mmmt) REVERT: S 139 ASP cc_start: 0.9375 (m-30) cc_final: 0.9159 (m-30) REVERT: T 2 GLN cc_start: 0.9565 (mt0) cc_final: 0.9271 (mm-40) REVERT: T 10 PHE cc_start: 0.9629 (m-80) cc_final: 0.9252 (m-80) REVERT: T 26 PHE cc_start: 0.9559 (t80) cc_final: 0.9263 (t80) REVERT: T 32 GLN cc_start: 0.9179 (pt0) cc_final: 0.8813 (pt0) REVERT: T 35 LYS cc_start: 0.9638 (tptt) cc_final: 0.9386 (tptp) REVERT: T 108 MET cc_start: 0.9222 (tpt) cc_final: 0.8980 (tpt) REVERT: T 116 SER cc_start: 0.9438 (p) cc_final: 0.9056 (p) REVERT: T 120 PHE cc_start: 0.9360 (m-10) cc_final: 0.8980 (m-10) REVERT: T 129 HIS cc_start: 0.9266 (m90) cc_final: 0.9024 (m90) REVERT: U 10 PHE cc_start: 0.9565 (m-80) cc_final: 0.9181 (m-80) REVERT: U 26 PHE cc_start: 0.9536 (t80) cc_final: 0.8880 (t80) REVERT: U 27 LEU cc_start: 0.9599 (tp) cc_final: 0.8978 (mt) REVERT: U 49 PHE cc_start: 0.9644 (m-10) cc_final: 0.9426 (m-80) REVERT: U 60 ASP cc_start: 0.9393 (m-30) cc_final: 0.9116 (m-30) REVERT: U 73 ARG cc_start: 0.9294 (mtm110) cc_final: 0.9065 (mtm110) REVERT: U 102 ARG cc_start: 0.8532 (mtt180) cc_final: 0.8139 (mtp85) REVERT: U 108 MET cc_start: 0.9302 (ptm) cc_final: 0.8672 (ptm) REVERT: U 111 LYS cc_start: 0.9620 (mmpt) cc_final: 0.9377 (mmmt) REVERT: U 129 HIS cc_start: 0.9733 (m90) cc_final: 0.9427 (m90) REVERT: V 10 PHE cc_start: 0.9540 (m-80) cc_final: 0.9209 (m-80) REVERT: V 23 ASN cc_start: 0.9774 (m-40) cc_final: 0.9501 (m-40) REVERT: V 26 PHE cc_start: 0.9627 (t80) cc_final: 0.8984 (t80) REVERT: V 27 LEU cc_start: 0.9469 (mt) cc_final: 0.8814 (mt) REVERT: V 30 LYS cc_start: 0.9585 (mmpt) cc_final: 0.9360 (mmmt) REVERT: V 71 TYR cc_start: 0.8861 (m-80) cc_final: 0.7754 (m-80) REVERT: V 73 ARG cc_start: 0.9530 (ttm110) cc_final: 0.9263 (ttm110) REVERT: V 102 ARG cc_start: 0.8512 (mtt180) cc_final: 0.8163 (mtp85) REVERT: V 108 MET cc_start: 0.9477 (ptm) cc_final: 0.9046 (ptt) REVERT: V 111 LYS cc_start: 0.9505 (mmmt) cc_final: 0.9201 (mmmt) REVERT: V 120 PHE cc_start: 0.9404 (m-10) cc_final: 0.9173 (m-80) REVERT: V 123 ILE cc_start: 0.9567 (pt) cc_final: 0.9181 (mm) REVERT: V 129 HIS cc_start: 0.9726 (m90) cc_final: 0.9485 (m90) REVERT: V 139 ASP cc_start: 0.9363 (m-30) cc_final: 0.9116 (m-30) REVERT: W 2 GLN cc_start: 0.9523 (mt0) cc_final: 0.9207 (pm20) REVERT: W 23 ASN cc_start: 0.9735 (m-40) cc_final: 0.9426 (t0) REVERT: W 26 PHE cc_start: 0.9186 (t80) cc_final: 0.8698 (t80) REVERT: W 32 GLN cc_start: 0.9052 (pt0) cc_final: 0.8503 (pt0) REVERT: W 56 GLU cc_start: 0.9636 (tt0) cc_final: 0.9067 (tp30) REVERT: W 60 ASP cc_start: 0.9601 (m-30) cc_final: 0.9188 (m-30) REVERT: W 102 ARG cc_start: 0.8322 (mtt180) cc_final: 0.7984 (mtp85) REVERT: W 108 MET cc_start: 0.9232 (ptt) cc_final: 0.8939 (ppp) REVERT: W 111 LYS cc_start: 0.9477 (mmmt) cc_final: 0.9134 (mmmt) REVERT: W 120 PHE cc_start: 0.9146 (m-80) cc_final: 0.8776 (m-80) REVERT: W 130 HIS cc_start: 0.9634 (OUTLIER) cc_final: 0.9378 (t-90) REVERT: W 155 GLU cc_start: 0.8855 (tp30) cc_final: 0.8128 (pp20) REVERT: W 156 GLN cc_start: 0.8916 (tt0) cc_final: 0.8062 (tt0) REVERT: X 10 PHE cc_start: 0.9494 (m-80) cc_final: 0.9234 (m-80) REVERT: X 26 PHE cc_start: 0.9597 (t80) cc_final: 0.9174 (t80) REVERT: X 102 ARG cc_start: 0.8538 (mtt180) cc_final: 0.8201 (mtp85) REVERT: X 109 ARG cc_start: 0.9590 (mtp-110) cc_final: 0.9377 (mtp-110) REVERT: X 111 LYS cc_start: 0.9554 (mmpt) cc_final: 0.9271 (mmmt) REVERT: X 130 HIS cc_start: 0.9706 (OUTLIER) cc_final: 0.9152 (t-90) outliers start: 25 outliers final: 5 residues processed: 1603 average time/residue: 0.2331 time to fit residues: 555.0974 Evaluate side-chains 1249 residues out of total 3358 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 8 poor density : 1241 time to evaluate : 1.371 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 360 random chunks: chunk 158 optimal weight: 8.9990 chunk 204 optimal weight: 6.9990 chunk 348 optimal weight: 9.9990 chunk 331 optimal weight: 5.9990 chunk 286 optimal weight: 0.9990 chunk 104 optimal weight: 2.9990 chunk 182 optimal weight: 5.9990 chunk 95 optimal weight: 6.9990 chunk 212 optimal weight: 6.9990 chunk 66 optimal weight: 6.9990 chunk 171 optimal weight: 1.9990 overall best weight: 3.5990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 34 HIS A 156 GLN B 129 HIS B 130 HIS ** C 14 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 28 HIS ** C 156 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 129 HIS F 130 HIS E 34 HIS E 129 HIS ** E 156 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 14 GLN ** G 28 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 28 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** H 34 HIS H 76 HIS ** H 156 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 24 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 129 HIS ** I 156 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 14 GLN ** J 24 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 130 HIS ** J 156 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 24 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 70 ASN K 129 HIS ** L 23 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 23 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 129 HIS N 34 HIS ** O 32 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 34 HIS O 76 HIS ** P 76 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** P 130 HIS Q 34 HIS ** Q 76 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Q 130 HIS Q 156 GLN R 156 GLN ** S 28 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** S 34 HIS S 130 HIS S 156 GLN ** T 32 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 130 HIS T 156 GLN U 70 ASN V 34 HIS V 72 GLN V 76 HIS V 156 GLN ** W 24 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 34 HIS X 23 ASN ** X 28 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** X 129 HIS X 156 GLN Total number of N/Q/H flips: 40 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3337 r_free = 0.3337 target = 0.066019 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 33)----------------| | r_work = 0.2986 r_free = 0.2986 target = 0.048270 restraints weight = 148143.406| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 29)----------------| | r_work = 0.3024 r_free = 0.3024 target = 0.050217 restraints weight = 109843.019| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 27)----------------| | r_work = 0.3055 r_free = 0.3055 target = 0.051798 restraints weight = 86605.028| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 31)----------------| | r_work = 0.3082 r_free = 0.3082 target = 0.053155 restraints weight = 70984.069| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 29)----------------| | r_work = 0.3102 r_free = 0.3102 target = 0.054171 restraints weight = 59664.938| |-----------------------------------------------------------------------------| r_work (final): 0.3091 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8642 moved from start: 0.5096 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.057 32100 Z= 0.160 Angle : 0.690 17.769 43500 Z= 0.341 Chirality : 0.039 0.197 4829 Planarity : 0.003 0.044 5615 Dihedral : 8.245 89.798 4222 Min Nonbonded Distance : 2.257 Molprobity Statistics. All-atom Clashscore : 14.93 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.60 % Favored : 98.40 % Rotamer: Outliers : 0.57 % Allowed : 5.12 % Favored : 94.31 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z 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: -0.82 (0.12), residues: 3742 helix: 0.01 (0.09), residues: 3080 sheet: None (None), residues: 0 loop : -2.76 (0.20), residues: 662 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.006 0.001 ARG B 100 TYR 0.013 0.001 TYR H 149 PHE 0.044 0.002 PHE H 10 TRP 0.009 0.001 TRP C 37 HIS 0.007 0.001 HIS D 129 Details of bonding type rmsd covalent geometry : bond 0.00339 (32072) covalent geometry : angle 0.68976 (43500) hydrogen bonds : bond 0.05061 ( 1930) hydrogen bonds : angle 4.90403 ( 5790) Misc. bond : bond 0.00082 ( 28) *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7484 Ramachandran restraints generated. 3742 Oldfield, 0 Emsley, 3742 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7484 Ramachandran restraints generated. 3742 Oldfield, 0 Emsley, 3742 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1561 residues out of total 3358 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 19 poor density : 1542 time to evaluate : 1.196 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry 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revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 2 GLN cc_start: 0.9306 (pm20) cc_final: 0.9100 (pm20) REVERT: A 23 ASN cc_start: 0.9870 (m-40) cc_final: 0.9611 (m-40) REVERT: A 26 PHE cc_start: 0.9487 (t80) cc_final: 0.8907 (t80) REVERT: A 75 PHE cc_start: 0.9149 (m-10) cc_final: 0.8481 (m-80) REVERT: A 100 ARG cc_start: 0.9409 (mmm160) cc_final: 0.9037 (mmm160) REVERT: A 102 ARG cc_start: 0.8513 (mtt180) cc_final: 0.8133 (mtp85) REVERT: A 111 LYS cc_start: 0.9399 (mmpt) cc_final: 0.9036 (mmmt) REVERT: A 120 PHE cc_start: 0.9407 (m-10) cc_final: 0.8978 (m-10) REVERT: A 130 HIS cc_start: 0.8768 (m90) cc_final: 0.8518 (m90) REVERT: A 139 ASP cc_start: 0.9200 (m-30) cc_final: 0.8955 (m-30) REVERT: A 156 GLN cc_start: 0.8653 (mm110) cc_final: 0.8198 (mt0) REVERT: B 2 GLN cc_start: 0.9525 (mt0) cc_final: 0.9243 (pm20) REVERT: B 26 PHE cc_start: 0.9358 (t80) cc_final: 0.8954 (t80) REVERT: B 27 LEU cc_start: 0.9160 (mt) cc_final: 0.8785 (mt) REVERT: B 39 LYS cc_start: 0.9475 (mtmm) cc_final: 0.8598 (mmtm) REVERT: B 56 GLU cc_start: 0.9665 (tt0) cc_final: 0.9333 (tp30) REVERT: B 100 ARG cc_start: 0.9547 (mtp-110) cc_final: 0.9105 (ptm160) REVERT: B 102 ARG cc_start: 0.8396 (mtt180) cc_final: 0.7313 (mtt180) REVERT: B 111 LYS cc_start: 0.9538 (mmmt) cc_final: 0.9198 (mmmt) REVERT: B 120 PHE cc_start: 0.9236 (m-80) cc_final: 0.8921 (m-80) REVERT: B 129 HIS cc_start: 0.9210 (m90) cc_final: 0.8939 (m90) REVERT: C 26 PHE cc_start: 0.9552 (t80) cc_final: 0.9121 (t80) REVERT: C 27 LEU cc_start: 0.9410 (mt) cc_final: 0.8888 (mt) REVERT: C 71 TYR cc_start: 0.9135 (m-80) cc_final: 0.8761 (m-80) REVERT: C 88 GLN cc_start: 0.9654 (mt0) cc_final: 0.9374 (mt0) REVERT: C 108 MET cc_start: 0.9466 (mtp) cc_final: 0.9131 (mtp) REVERT: C 111 LYS cc_start: 0.9430 (mmpt) cc_final: 0.9094 (mmmt) REVERT: C 120 PHE cc_start: 0.8981 (m-80) cc_final: 0.8369 (m-80) REVERT: C 123 ILE cc_start: 0.9575 (tt) cc_final: 0.9328 (tt) REVERT: C 129 HIS cc_start: 0.9708 (m90) cc_final: 0.9443 (m90) REVERT: C 130 HIS cc_start: 0.9344 (t70) cc_final: 0.8913 (t70) REVERT: C 139 ASP cc_start: 0.9152 (m-30) cc_final: 0.8883 (m-30) REVERT: C 156 GLN cc_start: 0.7776 (tt0) cc_final: 0.7385 (tt0) REVERT: D 1 MET cc_start: 0.8915 (mmp) cc_final: 0.8271 (tmm) REVERT: D 2 GLN cc_start: 0.9515 (mt0) cc_final: 0.9232 (pm20) REVERT: D 26 PHE cc_start: 0.9443 (t80) cc_final: 0.9230 (t80) REVERT: D 27 LEU cc_start: 0.9307 (mt) cc_final: 0.8825 (mt) REVERT: D 86 MET cc_start: 0.9619 (pmm) cc_final: 0.9335 (pmm) REVERT: D 102 ARG cc_start: 0.8381 (mtt180) cc_final: 0.8104 (mtp85) REVERT: D 139 ASP cc_start: 0.9437 (m-30) cc_final: 0.8933 (p0) REVERT: F 2 GLN cc_start: 0.9151 (pm20) cc_final: 0.8944 (pm20) REVERT: F 6 GLU cc_start: 0.9560 (tp30) cc_final: 0.9308 (tp30) REVERT: F 26 PHE cc_start: 0.9542 (t80) cc_final: 0.8855 (t80) REVERT: F 56 GLU cc_start: 0.9703 (tt0) cc_final: 0.9474 (tp30) REVERT: F 60 ASP cc_start: 0.9798 (p0) cc_final: 0.9422 (p0) REVERT: F 61 ARG cc_start: 0.9710 (tpt-90) cc_final: 0.9494 (tpt-90) REVERT: F 102 ARG cc_start: 0.8619 (mtt180) cc_final: 0.7885 (mtt180) REVERT: F 108 MET cc_start: 0.9160 (ptt) cc_final: 0.8848 (ppp) REVERT: F 109 ARG cc_start: 0.9441 (mtt-85) cc_final: 0.9117 (mtp85) REVERT: F 111 LYS cc_start: 0.9497 (mmmt) cc_final: 0.9140 (mmmt) REVERT: F 129 HIS cc_start: 0.9593 (m-70) cc_final: 0.9274 (m90) REVERT: F 130 HIS cc_start: 0.9590 (OUTLIER) cc_final: 0.9241 (t-90) REVERT: F 134 LEU cc_start: 0.9296 (mp) cc_final: 0.9003 (mt) REVERT: E 23 ASN cc_start: 0.9693 (m-40) cc_final: 0.9426 (t0) REVERT: E 24 GLN cc_start: 0.9618 (tt0) cc_final: 0.9218 (tm-30) REVERT: E 26 PHE cc_start: 0.9463 (t80) cc_final: 0.9008 (t80) REVERT: E 35 LYS cc_start: 0.9838 (mmtp) cc_final: 0.9606 (mmmm) REVERT: E 52 MET cc_start: 0.9161 (mtm) cc_final: 0.8859 (mtm) REVERT: E 61 ARG cc_start: 0.9782 (tpt170) cc_final: 0.9512 (tpt-90) REVERT: E 109 ARG cc_start: 0.9438 (tpp80) cc_final: 0.8923 (tpm170) REVERT: E 111 LYS cc_start: 0.9526 (mmmt) cc_final: 0.9223 (mmmt) REVERT: E 120 PHE cc_start: 0.9300 (m-10) cc_final: 0.9071 (m-80) REVERT: E 129 HIS cc_start: 0.9290 (m90) cc_final: 0.9022 (m90) REVERT: E 143 LYS cc_start: 0.9379 (tmmt) cc_final: 0.8964 (tmtt) REVERT: G 2 GLN cc_start: 0.9582 (mt0) cc_final: 0.9280 (pm20) REVERT: G 35 LYS cc_start: 0.9880 (mmmm) cc_final: 0.9557 (mmmm) REVERT: G 49 PHE cc_start: 0.9707 (m-80) cc_final: 0.9492 (m-80) REVERT: G 56 GLU cc_start: 0.9699 (tt0) cc_final: 0.9450 (pp20) REVERT: G 139 ASP cc_start: 0.9237 (m-30) cc_final: 0.8917 (m-30) REVERT: H 26 PHE cc_start: 0.9454 (t80) cc_final: 0.9040 (t80) REVERT: H 27 LEU cc_start: 0.9268 (mt) cc_final: 0.9020 (mt) REVERT: H 35 LYS cc_start: 0.9879 (mmmm) cc_final: 0.9559 (mmmm) REVERT: H 52 MET cc_start: 0.8835 (mtt) cc_final: 0.8547 (mtt) REVERT: H 111 LYS cc_start: 0.9559 (mmmt) cc_final: 0.9258 (mmmt) REVERT: H 116 SER cc_start: 0.9648 (m) cc_final: 0.9264 (p) REVERT: I 2 GLN cc_start: 0.9604 (mt0) cc_final: 0.9307 (mm-40) REVERT: I 6 GLU cc_start: 0.9586 (tp30) cc_final: 0.9292 (tp30) REVERT: I 9 GLU cc_start: 0.9713 (tp30) cc_final: 0.9495 (tp30) REVERT: I 19 LEU cc_start: 0.9798 (mt) cc_final: 0.9590 (mt) REVERT: I 23 ASN cc_start: 0.9746 (m-40) cc_final: 0.9334 (t0) REVERT: I 26 PHE cc_start: 0.9471 (t80) cc_final: 0.8938 (t80) REVERT: I 27 LEU cc_start: 0.9358 (mt) cc_final: 0.8680 (mt) REVERT: I 71 TYR cc_start: 0.9308 (m-80) cc_final: 0.8975 (m-80) REVERT: I 100 ARG cc_start: 0.9327 (mmt-90) cc_final: 0.9019 (mmm160) REVERT: I 109 ARG cc_start: 0.9345 (mtt-85) cc_final: 0.9039 (mtt-85) REVERT: I 111 LYS cc_start: 0.9430 (mmpt) cc_final: 0.9177 (mmmt) REVERT: I 120 PHE cc_start: 0.9228 (m-80) cc_final: 0.8544 (m-80) REVERT: I 129 HIS cc_start: 0.9426 (m90) cc_final: 0.9101 (m-70) REVERT: J 1 MET cc_start: 0.9126 (mpp) cc_final: 0.8533 (mpp) REVERT: J 23 ASN cc_start: 0.9525 (m-40) cc_final: 0.9325 (t0) REVERT: J 26 PHE cc_start: 0.9502 (t80) cc_final: 0.9198 (t80) REVERT: J 60 ASP cc_start: 0.9892 (p0) cc_final: 0.9557 (p0) REVERT: J 130 HIS cc_start: 0.9443 (t70) cc_final: 0.9174 (t-170) REVERT: J 139 ASP cc_start: 0.9443 (m-30) cc_final: 0.8802 (m-30) REVERT: J 156 GLN cc_start: 0.7501 (pt0) cc_final: 0.7293 (pt0) REVERT: K 2 GLN cc_start: 0.9522 (mt0) cc_final: 0.9049 (pp30) REVERT: K 23 ASN cc_start: 0.9816 (m-40) cc_final: 0.9560 (t0) REVERT: K 26 PHE cc_start: 0.9355 (t80) cc_final: 0.8780 (t80) REVERT: K 34 HIS cc_start: 0.9341 (t70) cc_final: 0.9139 (t-90) REVERT: K 35 LYS cc_start: 0.9866 (mmtt) cc_final: 0.9654 (mmmm) REVERT: K 75 PHE cc_start: 0.9089 (m-10) cc_final: 0.8310 (m-80) REVERT: K 86 MET cc_start: 0.9851 (ptp) cc_final: 0.9556 (ptp) REVERT: K 111 LYS cc_start: 0.9405 (mmpt) cc_final: 0.9172 (mmmt) REVERT: K 120 PHE cc_start: 0.9310 (m-80) cc_final: 0.8610 (m-80) REVERT: K 129 HIS cc_start: 0.9599 (m90) cc_final: 0.9316 (m90) REVERT: K 139 ASP cc_start: 0.9217 (m-30) cc_final: 0.8900 (m-30) REVERT: L 26 PHE cc_start: 0.9499 (t80) cc_final: 0.9124 (t80) REVERT: L 27 LEU cc_start: 0.9368 (mt) cc_final: 0.8852 (mt) REVERT: L 34 HIS cc_start: 0.9266 (t70) cc_final: 0.8961 (t-90) REVERT: L 52 MET cc_start: 0.9495 (mtp) cc_final: 0.8895 (mtp) REVERT: L 53 ARG cc_start: 0.9203 (ttp-110) cc_final: 0.8939 (ptp-110) REVERT: L 75 PHE cc_start: 0.9093 (m-10) cc_final: 0.8497 (m-80) REVERT: L 88 GLN cc_start: 0.9629 (mt0) cc_final: 0.9376 (mt0) REVERT: L 111 LYS cc_start: 0.9518 (mmpt) cc_final: 0.9230 (mmmt) REVERT: L 120 PHE cc_start: 0.9194 (m-80) cc_final: 0.8892 (m-80) REVERT: L 129 HIS cc_start: 0.9618 (m-70) cc_final: 0.9410 (m-70) REVERT: L 130 HIS cc_start: 0.9103 (t70) cc_final: 0.8566 (t70) REVERT: L 143 LYS cc_start: 0.9319 (tmmt) cc_final: 0.8957 (tmtt) REVERT: L 156 GLN cc_start: 0.6956 (pt0) cc_final: 0.6497 (pt0) REVERT: M 1 MET cc_start: 0.8826 (mmm) cc_final: 0.8285 (tmm) REVERT: M 2 GLN cc_start: 0.9496 (mt0) cc_final: 0.8959 (pp30) REVERT: M 26 PHE cc_start: 0.9431 (t80) cc_final: 0.9118 (t80) REVERT: M 49 PHE cc_start: 0.9718 (m-80) cc_final: 0.9223 (m-80) REVERT: M 52 MET cc_start: 0.8906 (mtm) cc_final: 0.8361 (mtm) REVERT: M 86 MET cc_start: 0.9677 (pmm) cc_final: 0.9454 (pmm) REVERT: M 91 ARG cc_start: 0.8928 (ttt-90) cc_final: 0.8722 (tpt-90) REVERT: M 111 LYS cc_start: 0.9376 (mmpt) cc_final: 0.9115 (mmmt) REVERT: M 116 SER cc_start: 0.9647 (m) cc_final: 0.9435 (p) REVERT: M 120 PHE cc_start: 0.9395 (m-80) cc_final: 0.9003 (m-10) REVERT: M 123 ILE cc_start: 0.9188 (tt) cc_final: 0.8964 (tt) REVERT: M 129 HIS cc_start: 0.9324 (m90) cc_final: 0.9061 (m90) REVERT: M 131 ILE cc_start: 0.9205 (tt) cc_final: 0.8991 (tt) REVERT: M 139 ASP cc_start: 0.9424 (m-30) cc_final: 0.9149 (m-30) REVERT: M 156 GLN cc_start: 0.8996 (tt0) cc_final: 0.7736 (tt0) REVERT: N 2 GLN cc_start: 0.9566 (mt0) cc_final: 0.8976 (pp30) REVERT: N 23 ASN cc_start: 0.9630 (m-40) cc_final: 0.9384 (m-40) REVERT: N 26 PHE cc_start: 0.9417 (t80) cc_final: 0.9214 (t80) REVERT: N 35 LYS cc_start: 0.9730 (tptm) cc_final: 0.9444 (tppt) REVERT: N 86 MET cc_start: 0.9602 (pmm) cc_final: 0.9398 (pmm) REVERT: N 102 ARG cc_start: 0.8308 (mtt180) cc_final: 0.7964 (mtp85) REVERT: N 111 LYS cc_start: 0.9519 (mmpt) cc_final: 0.9220 (mmmt) REVERT: N 120 PHE cc_start: 0.9064 (m-80) cc_final: 0.8611 (m-80) REVERT: N 129 HIS cc_start: 0.9712 (m-70) cc_final: 0.9244 (m-70) REVERT: N 139 ASP cc_start: 0.9391 (m-30) cc_final: 0.9127 (m-30) REVERT: N 150 LEU cc_start: 0.9862 (mt) cc_final: 0.9609 (tt) REVERT: O 1 MET cc_start: 0.8922 (mpp) cc_final: 0.8561 (mpp) REVERT: O 10 PHE cc_start: 0.9402 (m-80) cc_final: 0.8967 (m-80) REVERT: O 26 PHE cc_start: 0.9488 (t80) cc_final: 0.9012 (t80) REVERT: O 32 GLN cc_start: 0.9246 (pt0) cc_final: 0.8923 (pt0) REVERT: O 86 MET cc_start: 0.9774 (ptp) cc_final: 0.9554 (ptp) REVERT: O 102 ARG cc_start: 0.8512 (mtt180) cc_final: 0.7891 (mtt-85) REVERT: O 130 HIS cc_start: 0.9344 (t-90) cc_final: 0.8926 (t-170) REVERT: P 23 ASN cc_start: 0.9866 (m-40) cc_final: 0.9556 (m-40) REVERT: P 26 PHE cc_start: 0.9298 (t80) cc_final: 0.8728 (t80) REVERT: P 27 LEU cc_start: 0.9437 (mt) cc_final: 0.9016 (mt) REVERT: P 56 GLU cc_start: 0.9715 (tt0) cc_final: 0.9313 (tp30) REVERT: P 108 MET cc_start: 0.9356 (ptt) cc_final: 0.9113 (ppp) REVERT: P 109 ARG cc_start: 0.9370 (mtp180) cc_final: 0.8798 (tpm170) REVERT: P 111 LYS cc_start: 0.9559 (mmpt) cc_final: 0.9345 (mmmt) REVERT: P 129 HIS cc_start: 0.9679 (m90) cc_final: 0.9422 (m90) REVERT: P 139 ASP cc_start: 0.9196 (m-30) cc_final: 0.8922 (m-30) REVERT: Q 26 PHE cc_start: 0.9413 (t80) cc_final: 0.8813 (t80) REVERT: Q 43 TYR cc_start: 0.9656 (t80) cc_final: 0.9280 (t80) REVERT: Q 88 GLN cc_start: 0.9672 (mt0) cc_final: 0.9369 (mt0) REVERT: Q 120 PHE cc_start: 0.9181 (m-10) cc_final: 0.8844 (m-10) REVERT: Q 139 ASP cc_start: 0.9228 (m-30) cc_final: 0.8984 (m-30) REVERT: R 1 MET cc_start: 0.8700 (mpp) cc_final: 0.8297 (mpp) REVERT: R 2 GLN cc_start: 0.9505 (mt0) cc_final: 0.9267 (pp30) REVERT: R 45 ARG cc_start: 0.9028 (mtp85) cc_final: 0.8658 (mmm-85) REVERT: R 49 PHE cc_start: 0.9612 (m-10) cc_final: 0.8921 (m-80) REVERT: R 52 MET cc_start: 0.9477 (mtm) cc_final: 0.8720 (mtm) REVERT: R 56 GLU cc_start: 0.9627 (tt0) cc_final: 0.9281 (tp30) REVERT: R 102 ARG cc_start: 0.8384 (mtt180) cc_final: 0.8117 (mtp85) REVERT: R 108 MET cc_start: 0.9051 (ptt) cc_final: 0.8671 (ppp) REVERT: R 111 LYS cc_start: 0.9458 (mmpt) cc_final: 0.9133 (mmmt) REVERT: S 1 MET cc_start: 0.9014 (mpp) cc_final: 0.8717 (mpp) REVERT: S 9 GLU cc_start: 0.9722 (pt0) cc_final: 0.9470 (tp30) REVERT: S 23 ASN cc_start: 0.9706 (m-40) cc_final: 0.9377 (t0) REVERT: S 26 PHE cc_start: 0.9511 (t80) cc_final: 0.9113 (t80) REVERT: S 27 LEU cc_start: 0.9128 (mt) cc_final: 0.8543 (mt) REVERT: S 75 PHE cc_start: 0.9167 (m-10) cc_final: 0.8502 (m-80) REVERT: S 102 ARG cc_start: 0.8393 (mtt180) cc_final: 0.7959 (mtp85) REVERT: S 108 MET cc_start: 0.9219 (ptt) cc_final: 0.8930 (ppp) REVERT: S 120 PHE cc_start: 0.9075 (m-80) cc_final: 0.8820 (m-80) REVERT: S 139 ASP cc_start: 0.9249 (m-30) cc_final: 0.9013 (m-30) REVERT: T 2 GLN cc_start: 0.9480 (mt0) cc_final: 0.9211 (mm-40) REVERT: T 10 PHE cc_start: 0.9534 (m-80) cc_final: 0.9163 (m-80) REVERT: T 23 ASN cc_start: 0.9631 (m-40) cc_final: 0.9286 (t0) REVERT: T 26 PHE cc_start: 0.9483 (t80) cc_final: 0.9041 (t80) REVERT: T 27 LEU cc_start: 0.9291 (mt) cc_final: 0.8782 (mt) REVERT: T 32 GLN cc_start: 0.9267 (pt0) cc_final: 0.8921 (pt0) REVERT: T 75 PHE cc_start: 0.9032 (m-10) cc_final: 0.8403 (m-80) REVERT: T 102 ARG cc_start: 0.8492 (mtt180) cc_final: 0.8123 (mtp85) REVERT: T 120 PHE cc_start: 0.9319 (m-10) cc_final: 0.8980 (m-10) REVERT: T 129 HIS cc_start: 0.9327 (m90) cc_final: 0.9025 (m90) REVERT: T 139 ASP cc_start: 0.9225 (m-30) cc_final: 0.8965 (m-30) REVERT: U 2 GLN cc_start: 0.9394 (pm20) cc_final: 0.9189 (pm20) REVERT: U 26 PHE cc_start: 0.9463 (t80) cc_final: 0.8684 (t80) REVERT: U 27 LEU cc_start: 0.9569 (tp) cc_final: 0.8859 (mt) REVERT: U 102 ARG cc_start: 0.8453 (mtt180) cc_final: 0.8125 (mtp85) REVERT: U 111 LYS cc_start: 0.9567 (mmpt) cc_final: 0.9306 (mmmt) REVERT: U 120 PHE cc_start: 0.9229 (m-10) cc_final: 0.9016 (m-10) REVERT: U 129 HIS cc_start: 0.9750 (m90) cc_final: 0.9430 (m90) REVERT: V 23 ASN cc_start: 0.9738 (m-40) cc_final: 0.9439 (t0) REVERT: V 26 PHE cc_start: 0.9534 (t80) cc_final: 0.8901 (t80) REVERT: V 27 LEU cc_start: 0.9426 (mt) cc_final: 0.8793 (mt) REVERT: V 30 LYS cc_start: 0.9601 (mmpt) cc_final: 0.9396 (mmmt) REVERT: V 71 TYR cc_start: 0.8738 (m-80) cc_final: 0.8452 (m-80) REVERT: V 88 GLN cc_start: 0.9664 (mt0) cc_final: 0.9384 (mt0) REVERT: V 100 ARG cc_start: 0.9368 (mmt90) cc_final: 0.9167 (mmm-85) REVERT: V 111 LYS cc_start: 0.9513 (mmmt) cc_final: 0.9209 (mmmt) REVERT: V 129 HIS cc_start: 0.9745 (m90) cc_final: 0.9459 (m90) REVERT: V 139 ASP cc_start: 0.9162 (m-30) cc_final: 0.8819 (m-30) REVERT: W 23 ASN cc_start: 0.9697 (m-40) cc_final: 0.9408 (t0) REVERT: W 26 PHE cc_start: 0.8966 (t80) cc_final: 0.8640 (t80) REVERT: W 32 GLN cc_start: 0.9136 (pt0) cc_final: 0.8679 (pt0) REVERT: W 35 LYS cc_start: 0.9786 (mtpp) cc_final: 0.9524 (mmmm) REVERT: W 52 MET cc_start: 0.9336 (mtp) cc_final: 0.9028 (ttp) REVERT: W 56 GLU cc_start: 0.9662 (tt0) cc_final: 0.9092 (tp30) REVERT: W 60 ASP cc_start: 0.9567 (m-30) cc_final: 0.9263 (m-30) REVERT: W 102 ARG cc_start: 0.8325 (mtt180) cc_final: 0.8000 (mtp85) REVERT: W 120 PHE cc_start: 0.9180 (m-80) cc_final: 0.8820 (m-80) REVERT: W 156 GLN cc_start: 0.8845 (tt0) cc_final: 0.8441 (tt0) REVERT: X 1 MET cc_start: 0.9031 (mpp) cc_final: 0.8568 (mpp) REVERT: X 2 GLN cc_start: 0.9410 (pm20) cc_final: 0.8823 (pp30) REVERT: X 26 PHE cc_start: 0.9585 (t80) cc_final: 0.9040 (t80) REVERT: X 27 LEU cc_start: 0.9278 (mt) cc_final: 0.8899 (mt) REVERT: X 32 GLN cc_start: 0.9503 (pm20) cc_final: 0.8699 (pm20) REVERT: X 35 LYS cc_start: 0.9702 (mtpp) cc_final: 0.9473 (tptp) REVERT: X 60 ASP cc_start: 0.9812 (p0) cc_final: 0.9562 (p0) REVERT: X 71 TYR cc_start: 0.9463 (m-80) cc_final: 0.8810 (m-80) REVERT: X 102 ARG cc_start: 0.8415 (mtt180) cc_final: 0.8174 (mtp85) REVERT: X 111 LYS cc_start: 0.9545 (mmpt) cc_final: 0.9269 (mmmt) REVERT: X 129 HIS cc_start: 0.9331 (m90) cc_final: 0.9074 (m90) outliers start: 19 outliers final: 1 residues processed: 1543 average time/residue: 0.2300 time to fit residues: 530.0755 Evaluate side-chains 1222 residues out of total 3358 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 2 poor density : 1220 time to evaluate : 0.900 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 360 random chunks: chunk 37 optimal weight: 20.0000 chunk 1 optimal weight: 0.9980 chunk 179 optimal weight: 9.9990 chunk 227 optimal weight: 5.9990 chunk 193 optimal weight: 7.9990 chunk 20 optimal weight: 10.0000 chunk 222 optimal weight: 8.9990 chunk 342 optimal weight: 2.9990 chunk 243 optimal weight: 5.9990 chunk 200 optimal weight: 6.9990 chunk 49 optimal weight: 20.0000 overall best weight: 4.5988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 34 HIS A 76 HIS B 23 ASN C 76 HIS ** C 156 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 23 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 76 HIS F 156 GLN E 34 HIS E 76 HIS ** E 156 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 28 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 112 HIS ** H 28 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** H 34 HIS ** H 156 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 24 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 130 HIS ** I 156 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 24 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 130 HIS ** J 156 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 24 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 24 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 76 HIS ** M 23 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 76 HIS N 34 HIS N 130 HIS O 32 GLN O 34 HIS P 130 HIS Q 34 HIS Q 130 HIS Q 156 GLN R 76 HIS R 130 HIS ** S 28 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** S 34 HIS S 76 HIS S 129 HIS S 156 GLN ** T 32 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 156 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 24 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 34 HIS V 156 GLN ** W 24 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 34 HIS W 76 HIS ** W 156 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 28 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** X 76 HIS X 156 GLN Total number of N/Q/H flips: 34 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3333 r_free = 0.3333 target = 0.066477 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 37)----------------| | r_work = 0.2960 r_free = 0.2960 target = 0.046986 restraints weight = 144536.638| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 28)----------------| | r_work = 0.2994 r_free = 0.2994 target = 0.048770 restraints weight = 110187.483| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 31)----------------| | r_work = 0.3022 r_free = 0.3022 target = 0.050227 restraints weight = 89211.811| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 27)----------------| | r_work = 0.3045 r_free = 0.3045 target = 0.051402 restraints weight = 74966.885| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 17)----------------| | r_work = 0.3063 r_free = 0.3063 target = 0.052323 restraints weight = 64886.185| |-----------------------------------------------------------------------------| r_work (final): 0.3044 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8658 moved from start: 0.5645 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.064 32100 Z= 0.176 Angle : 0.706 14.015 43500 Z= 0.349 Chirality : 0.039 0.191 4829 Planarity : 0.004 0.041 5615 Dihedral : 8.175 89.404 4222 Min Nonbonded Distance : 2.253 Molprobity Statistics. All-atom Clashscore : 16.70 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.19 % Favored : 97.81 % Rotamer: Outliers : 0.66 % Allowed : 4.91 % Favored : 94.43 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z 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: -0.65 (0.12), residues: 3742 helix: 0.15 (0.09), residues: 3075 sheet: None (None), residues: 0 loop : -2.79 (0.19), residues: 667 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.006 0.001 ARG B 100 TYR 0.018 0.002 TYR V 149 PHE 0.035 0.002 PHE D 120 TRP 0.007 0.001 TRP C 37 HIS 0.010 0.001 HIS U 54 Details of bonding type rmsd covalent geometry : bond 0.00378 (32072) covalent geometry : angle 0.70577 (43500) hydrogen bonds : bond 0.04503 ( 1930) hydrogen bonds : angle 4.91133 ( 5790) Misc. bond : bond 0.00134 ( 28) *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7484 Ramachandran restraints generated. 3742 Oldfield, 0 Emsley, 3742 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7484 Ramachandran restraints generated. 3742 Oldfield, 0 Emsley, 3742 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1506 residues out of total 3358 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 22 poor density : 1484 time to evaluate : 1.784 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 1 MET cc_start: 0.8991 (mpp) cc_final: 0.8306 (mpp) REVERT: A 2 GLN cc_start: 0.9432 (pm20) cc_final: 0.9223 (pm20) REVERT: A 23 ASN cc_start: 0.9854 (m-40) cc_final: 0.9542 (m-40) REVERT: A 26 PHE cc_start: 0.9510 (t80) cc_final: 0.8869 (t80) REVERT: A 27 LEU cc_start: 0.9223 (mt) cc_final: 0.8835 (mt) REVERT: A 71 TYR cc_start: 0.8731 (m-10) cc_final: 0.8070 (m-80) REVERT: A 75 PHE cc_start: 0.9046 (m-10) cc_final: 0.8364 (m-80) REVERT: A 100 ARG cc_start: 0.9432 (mmm160) cc_final: 0.9077 (mmm160) REVERT: A 111 LYS cc_start: 0.9359 (mmpt) cc_final: 0.9017 (mmmt) REVERT: A 120 PHE cc_start: 0.9461 (m-10) cc_final: 0.9124 (m-10) REVERT: A 123 ILE cc_start: 0.8737 (tt) cc_final: 0.8217 (tt) REVERT: B 1 MET cc_start: 0.9024 (mpp) cc_final: 0.8358 (tmm) REVERT: B 2 GLN cc_start: 0.9527 (mt0) cc_final: 0.9125 (pm20) REVERT: B 23 ASN cc_start: 0.9702 (m-40) cc_final: 0.9283 (t0) REVERT: B 26 PHE cc_start: 0.9366 (t80) cc_final: 0.8757 (t80) REVERT: B 27 LEU cc_start: 0.9187 (mt) cc_final: 0.8680 (mt) REVERT: B 43 TYR cc_start: 0.8839 (m-80) cc_final: 0.8296 (m-80) REVERT: B 49 PHE cc_start: 0.9633 (m-10) cc_final: 0.9220 (m-80) REVERT: B 56 GLU cc_start: 0.9680 (tt0) cc_final: 0.9329 (tp30) REVERT: B 86 MET cc_start: 0.9889 (ptp) cc_final: 0.9622 (ptp) REVERT: B 100 ARG cc_start: 0.9612 (mtp-110) cc_final: 0.9179 (ptm160) REVERT: B 120 PHE cc_start: 0.9376 (m-80) cc_final: 0.9042 (m-80) REVERT: B 129 HIS cc_start: 0.9240 (m90) cc_final: 0.8989 (m90) REVERT: C 26 PHE cc_start: 0.9516 (t80) cc_final: 0.9064 (t80) REVERT: C 27 LEU cc_start: 0.9410 (mt) cc_final: 0.8871 (mt) REVERT: C 86 MET cc_start: 0.9876 (ptp) cc_final: 0.9662 (ptp) REVERT: C 108 MET cc_start: 0.9538 (mtp) cc_final: 0.9249 (mtp) REVERT: C 111 LYS cc_start: 0.9409 (mmpt) cc_final: 0.9121 (mmmt) REVERT: C 120 PHE cc_start: 0.9092 (m-80) cc_final: 0.8559 (m-80) REVERT: C 123 ILE cc_start: 0.9553 (tt) cc_final: 0.9315 (tt) REVERT: C 129 HIS cc_start: 0.9689 (m90) cc_final: 0.9458 (m90) REVERT: C 130 HIS cc_start: 0.9428 (t70) cc_final: 0.9015 (t70) REVERT: C 139 ASP cc_start: 0.9200 (m-30) cc_final: 0.8982 (m-30) REVERT: D 1 MET cc_start: 0.8813 (mmp) cc_final: 0.8261 (tmm) REVERT: D 2 GLN cc_start: 0.9559 (mt0) cc_final: 0.9253 (pm20) REVERT: D 26 PHE cc_start: 0.9456 (t80) cc_final: 0.9073 (t80) REVERT: D 27 LEU cc_start: 0.9369 (mt) cc_final: 0.8823 (mt) REVERT: D 35 LYS cc_start: 0.9689 (tptm) cc_final: 0.9312 (tptp) REVERT: D 52 MET cc_start: 0.8903 (mtm) cc_final: 0.8623 (mtm) REVERT: D 111 LYS cc_start: 0.9505 (mmpt) cc_final: 0.9227 (mmmt) REVERT: D 120 PHE cc_start: 0.9263 (m-80) cc_final: 0.8823 (m-10) REVERT: D 123 ILE cc_start: 0.9385 (tt) cc_final: 0.9182 (tt) REVERT: D 139 ASP cc_start: 0.9294 (m-30) cc_final: 0.8917 (m-30) REVERT: D 156 GLN cc_start: 0.8555 (tm-30) cc_final: 0.7581 (tm-30) REVERT: F 2 GLN cc_start: 0.9218 (pm20) cc_final: 0.8994 (pm20) REVERT: F 6 GLU cc_start: 0.9527 (tp30) cc_final: 0.9301 (tp30) REVERT: F 23 ASN cc_start: 0.9790 (m-40) cc_final: 0.9588 (m-40) REVERT: F 26 PHE cc_start: 0.9543 (t80) cc_final: 0.9072 (t80) REVERT: F 33 ASP cc_start: 0.9194 (p0) cc_final: 0.8951 (p0) REVERT: F 60 ASP cc_start: 0.9836 (p0) cc_final: 0.9395 (p0) REVERT: F 86 MET cc_start: 0.9873 (ptp) cc_final: 0.9636 (ptp) REVERT: F 102 ARG cc_start: 0.8503 (mtt180) cc_final: 0.8213 (mtp85) REVERT: F 108 MET cc_start: 0.9260 (ptt) cc_final: 0.9031 (ptt) REVERT: F 120 PHE cc_start: 0.9173 (m-80) cc_final: 0.8764 (m-80) REVERT: F 129 HIS cc_start: 0.9637 (m-70) cc_final: 0.9344 (m90) REVERT: E 24 GLN cc_start: 0.9626 (tt0) cc_final: 0.9270 (tm-30) REVERT: E 26 PHE cc_start: 0.9492 (t80) cc_final: 0.9061 (t80) REVERT: E 49 PHE cc_start: 0.9839 (m-10) cc_final: 0.9544 (m-80) REVERT: E 52 MET cc_start: 0.9449 (mtm) cc_final: 0.8946 (mtt) REVERT: E 86 MET cc_start: 0.9703 (pmm) cc_final: 0.9427 (pmm) REVERT: E 115 THR cc_start: 0.9048 (m) cc_final: 0.8832 (m) REVERT: E 120 PHE cc_start: 0.9362 (m-10) cc_final: 0.9127 (m-80) REVERT: E 129 HIS cc_start: 0.9408 (m90) cc_final: 0.9123 (m90) REVERT: G 2 GLN cc_start: 0.9556 (mt0) cc_final: 0.9282 (pm20) REVERT: G 9 GLU cc_start: 0.9706 (tp30) cc_final: 0.9473 (pt0) REVERT: G 26 PHE cc_start: 0.9359 (t80) cc_final: 0.9020 (t80) REVERT: G 27 LEU cc_start: 0.9223 (mt) cc_final: 0.8857 (mt) REVERT: G 52 MET cc_start: 0.9254 (mtm) cc_final: 0.9000 (mtm) REVERT: G 56 GLU cc_start: 0.9716 (tt0) cc_final: 0.9262 (tp30) REVERT: G 60 ASP cc_start: 0.9603 (m-30) cc_final: 0.8891 (m-30) REVERT: G 120 PHE cc_start: 0.9400 (m-10) cc_final: 0.9108 (m-10) REVERT: G 141 ILE cc_start: 0.9472 (mt) cc_final: 0.9193 (mt) REVERT: H 26 PHE cc_start: 0.9492 (t80) cc_final: 0.9145 (t80) REVERT: H 27 LEU cc_start: 0.9285 (mt) cc_final: 0.9043 (mt) REVERT: H 35 LYS cc_start: 0.9858 (mmmm) cc_final: 0.9531 (mmmm) REVERT: H 52 MET cc_start: 0.8838 (mtt) cc_final: 0.8547 (mtt) REVERT: H 75 PHE cc_start: 0.9061 (m-10) cc_final: 0.8452 (m-80) REVERT: I 2 GLN cc_start: 0.9489 (mt0) cc_final: 0.9263 (mm-40) REVERT: I 9 GLU cc_start: 0.9696 (tp30) cc_final: 0.9489 (tp30) REVERT: I 23 ASN cc_start: 0.9700 (m-40) cc_final: 0.9228 (t0) REVERT: I 26 PHE cc_start: 0.9517 (t80) cc_final: 0.8960 (t80) REVERT: I 27 LEU cc_start: 0.9333 (mt) cc_final: 0.8628 (mt) REVERT: I 40 LEU cc_start: 0.9858 (tp) cc_final: 0.9652 (tp) REVERT: I 49 PHE cc_start: 0.9849 (m-80) cc_final: 0.9450 (m-80) REVERT: I 86 MET cc_start: 0.9897 (ptp) cc_final: 0.9658 (ptp) REVERT: I 100 ARG cc_start: 0.9357 (mmt-90) cc_final: 0.9089 (mmm160) REVERT: I 111 LYS cc_start: 0.9375 (mmpt) cc_final: 0.9039 (mmmt) REVERT: I 120 PHE cc_start: 0.9164 (m-80) cc_final: 0.8821 (m-80) REVERT: I 129 HIS cc_start: 0.9531 (m90) cc_final: 0.9189 (m-70) REVERT: J 75 PHE cc_start: 0.9255 (m-10) cc_final: 0.8684 (m-80) REVERT: J 108 MET cc_start: 0.9235 (ptt) cc_final: 0.8934 (ptt) REVERT: J 111 LYS cc_start: 0.9359 (mmpt) cc_final: 0.9136 (mmmt) REVERT: J 120 PHE cc_start: 0.8647 (m-80) cc_final: 0.8271 (m-80) REVERT: J 123 ILE cc_start: 0.9678 (pt) cc_final: 0.9311 (tt) REVERT: J 130 HIS cc_start: 0.9485 (t-90) cc_final: 0.9157 (t-170) REVERT: J 156 GLN cc_start: 0.7208 (pt0) cc_final: 0.6938 (pt0) REVERT: K 2 GLN cc_start: 0.9560 (mt0) cc_final: 0.9067 (pp30) REVERT: K 23 ASN cc_start: 0.9804 (m-40) cc_final: 0.9466 (t0) REVERT: K 26 PHE cc_start: 0.9388 (t80) cc_final: 0.8813 (t80) REVERT: K 34 HIS cc_start: 0.9364 (t70) cc_final: 0.9156 (t-90) REVERT: K 73 ARG cc_start: 0.7984 (ptm-80) cc_final: 0.7527 (ptm-80) REVERT: K 75 PHE cc_start: 0.9179 (m-10) cc_final: 0.8600 (m-80) REVERT: K 86 MET cc_start: 0.9850 (ptp) cc_final: 0.9577 (ptp) REVERT: K 111 LYS cc_start: 0.9428 (mmpt) cc_final: 0.9094 (mmmt) REVERT: K 120 PHE cc_start: 0.9224 (m-80) cc_final: 0.8821 (m-80) REVERT: K 129 HIS cc_start: 0.9630 (m90) cc_final: 0.9337 (m-70) REVERT: K 156 GLN cc_start: 0.8789 (tm-30) cc_final: 0.8470 (tm-30) REVERT: L 26 PHE cc_start: 0.9503 (t80) cc_final: 0.8999 (t80) REVERT: L 27 LEU cc_start: 0.9437 (mt) cc_final: 0.8894 (mt) REVERT: L 34 HIS cc_start: 0.9245 (t70) cc_final: 0.8927 (t-90) REVERT: L 35 LYS cc_start: 0.9815 (mmtt) cc_final: 0.9614 (mmmm) REVERT: L 52 MET cc_start: 0.9515 (mtp) cc_final: 0.8794 (mtp) REVERT: L 53 ARG cc_start: 0.9267 (ttp-110) cc_final: 0.9016 (ptp-110) REVERT: L 75 PHE cc_start: 0.9088 (m-10) cc_final: 0.8459 (m-80) REVERT: L 108 MET cc_start: 0.9569 (ptp) cc_final: 0.9064 (ptt) REVERT: L 111 LYS cc_start: 0.9425 (mmpt) cc_final: 0.9157 (mmmt) REVERT: L 120 PHE cc_start: 0.9402 (m-80) cc_final: 0.9024 (m-80) REVERT: L 130 HIS cc_start: 0.9185 (t70) cc_final: 0.8670 (t70) REVERT: L 139 ASP cc_start: 0.9215 (m-30) cc_final: 0.8986 (m-30) REVERT: L 156 GLN cc_start: 0.6415 (pt0) cc_final: 0.6181 (pt0) REVERT: M 1 MET cc_start: 0.8847 (mmm) cc_final: 0.8225 (tmm) REVERT: M 2 GLN cc_start: 0.9453 (mt0) cc_final: 0.8863 (pp30) REVERT: M 26 PHE cc_start: 0.9458 (t80) cc_final: 0.9101 (t80) REVERT: M 27 LEU cc_start: 0.9349 (mt) cc_final: 0.8843 (mt) REVERT: M 49 PHE cc_start: 0.9743 (m-80) cc_final: 0.9164 (m-80) REVERT: M 52 MET cc_start: 0.9039 (mtm) cc_final: 0.8461 (mtm) REVERT: M 111 LYS cc_start: 0.9340 (mmpt) cc_final: 0.9046 (mmmt) REVERT: M 116 SER cc_start: 0.9625 (m) cc_final: 0.9336 (p) REVERT: M 120 PHE cc_start: 0.9473 (m-80) cc_final: 0.9057 (m-10) REVERT: M 129 HIS cc_start: 0.9429 (m90) cc_final: 0.9167 (m90) REVERT: M 137 GLN cc_start: 0.9718 (mm-40) cc_final: 0.9483 (tp-100) REVERT: M 139 ASP cc_start: 0.9450 (m-30) cc_final: 0.9207 (m-30) REVERT: N 2 GLN cc_start: 0.9540 (mt0) cc_final: 0.9258 (pm20) REVERT: N 23 ASN cc_start: 0.9607 (m-40) cc_final: 0.9363 (m-40) REVERT: N 102 ARG cc_start: 0.8411 (mtt180) cc_final: 0.8154 (mtp85) REVERT: N 108 MET cc_start: 0.9123 (ptt) cc_final: 0.8689 (ppp) REVERT: N 114 ILE cc_start: 0.8620 (mp) cc_final: 0.8386 (mm) REVERT: N 129 HIS cc_start: 0.9766 (m-70) cc_final: 0.9301 (m-70) REVERT: N 139 ASP cc_start: 0.9399 (m-30) cc_final: 0.9132 (m-30) REVERT: O 1 MET cc_start: 0.8779 (mpp) cc_final: 0.8221 (mpp) REVERT: O 26 PHE cc_start: 0.9520 (t80) cc_final: 0.9033 (t80) REVERT: O 32 GLN cc_start: 0.9302 (pt0) cc_final: 0.9011 (pt0) REVERT: O 86 MET cc_start: 0.9814 (ptp) cc_final: 0.9572 (ptp) REVERT: O 102 ARG cc_start: 0.8590 (mtt180) cc_final: 0.8356 (mtp-110) REVERT: O 108 MET cc_start: 0.9435 (mpp) cc_final: 0.9200 (mmm) REVERT: O 120 PHE cc_start: 0.9214 (m-80) cc_final: 0.8737 (m-80) REVERT: O 130 HIS cc_start: 0.9420 (t-90) cc_final: 0.9054 (t-170) REVERT: P 23 ASN cc_start: 0.9870 (m-40) cc_final: 0.9448 (m-40) REVERT: P 26 PHE cc_start: 0.9302 (t80) cc_final: 0.8673 (t80) REVERT: P 27 LEU cc_start: 0.9458 (mt) cc_final: 0.8951 (mt) REVERT: P 56 GLU cc_start: 0.9710 (tt0) cc_final: 0.9322 (tp30) REVERT: P 111 LYS cc_start: 0.9547 (mmpt) cc_final: 0.9314 (mmmt) REVERT: P 130 HIS cc_start: 0.9409 (t70) cc_final: 0.9109 (t70) REVERT: P 139 ASP cc_start: 0.9197 (m-30) cc_final: 0.8944 (m-30) REVERT: Q 9 GLU cc_start: 0.9694 (pt0) cc_final: 0.9490 (tp30) REVERT: Q 26 PHE cc_start: 0.9431 (t80) cc_final: 0.8918 (t80) REVERT: Q 27 LEU cc_start: 0.9260 (mt) cc_final: 0.8954 (mt) REVERT: Q 120 PHE cc_start: 0.9290 (m-10) cc_final: 0.8991 (m-10) REVERT: Q 139 ASP cc_start: 0.9229 (m-30) cc_final: 0.9009 (m-30) REVERT: R 1 MET cc_start: 0.8923 (mpp) cc_final: 0.8553 (mpp) REVERT: R 2 GLN cc_start: 0.9548 (mt0) cc_final: 0.9182 (pp30) REVERT: R 27 LEU cc_start: 0.9618 (tp) cc_final: 0.9304 (mt) REVERT: R 45 ARG cc_start: 0.8985 (mtp85) cc_final: 0.8634 (mmm-85) REVERT: R 49 PHE cc_start: 0.9625 (m-10) cc_final: 0.9212 (m-80) REVERT: R 52 MET cc_start: 0.9550 (mtm) cc_final: 0.9262 (mtm) REVERT: R 56 GLU cc_start: 0.9620 (tt0) cc_final: 0.9314 (tp30) REVERT: R 102 ARG cc_start: 0.8359 (mtt180) cc_final: 0.8090 (mtp85) REVERT: R 111 LYS cc_start: 0.9442 (mmpt) cc_final: 0.9130 (mmmt) REVERT: R 139 ASP cc_start: 0.9446 (m-30) cc_final: 0.9178 (m-30) REVERT: R 155 GLU cc_start: 0.8965 (tp30) cc_final: 0.8305 (tm-30) REVERT: S 26 PHE cc_start: 0.9551 (t80) cc_final: 0.9285 (t80) REVERT: S 27 LEU cc_start: 0.9205 (mt) cc_final: 0.8908 (mt) REVERT: S 75 PHE cc_start: 0.9112 (m-10) cc_final: 0.8468 (m-80) REVERT: S 102 ARG cc_start: 0.8427 (mtt180) cc_final: 0.8052 (mtp85) REVERT: S 108 MET cc_start: 0.9181 (ptt) cc_final: 0.8810 (ppp) REVERT: S 120 PHE cc_start: 0.9160 (m-80) cc_final: 0.8651 (m-80) REVERT: S 129 HIS cc_start: 0.9295 (m90) cc_final: 0.9068 (m90) REVERT: S 139 ASP cc_start: 0.9292 (m-30) cc_final: 0.9037 (m-30) REVERT: T 2 GLN cc_start: 0.9476 (mt0) cc_final: 0.9256 (mm-40) REVERT: T 26 PHE cc_start: 0.9551 (t80) cc_final: 0.9263 (t80) REVERT: T 27 LEU cc_start: 0.9295 (mt) cc_final: 0.8950 (mt) REVERT: T 32 GLN cc_start: 0.9316 (pt0) cc_final: 0.8889 (pt0) REVERT: T 49 PHE cc_start: 0.9782 (m-80) cc_final: 0.9570 (m-80) REVERT: T 52 MET cc_start: 0.9271 (mtm) cc_final: 0.8821 (mtm) REVERT: T 108 MET cc_start: 0.9326 (tpt) cc_final: 0.9123 (tpt) REVERT: T 120 PHE cc_start: 0.9412 (m-10) cc_final: 0.9137 (m-10) REVERT: T 129 HIS cc_start: 0.9545 (m90) cc_final: 0.9208 (m90) REVERT: U 24 GLN cc_start: 0.9638 (tt0) cc_final: 0.9198 (tp-100) REVERT: U 26 PHE cc_start: 0.9512 (t80) cc_final: 0.8880 (t80) REVERT: U 27 LEU cc_start: 0.9571 (tp) cc_final: 0.8994 (mt) REVERT: U 52 MET cc_start: 0.9293 (ttm) cc_final: 0.9020 (ttm) REVERT: U 73 ARG cc_start: 0.9293 (mtm110) cc_final: 0.8907 (ptm-80) REVERT: U 86 MET cc_start: 0.9899 (ptp) cc_final: 0.9658 (ptp) REVERT: U 102 ARG cc_start: 0.8383 (mtt180) cc_final: 0.8056 (mtp85) REVERT: U 111 LYS cc_start: 0.9454 (mmpt) cc_final: 0.9177 (mmmt) REVERT: U 129 HIS cc_start: 0.9729 (m90) cc_final: 0.9442 (m90) REVERT: V 1 MET cc_start: 0.9306 (mmp) cc_final: 0.9076 (mmp) REVERT: V 23 ASN cc_start: 0.9737 (m-40) cc_final: 0.9458 (t0) REVERT: V 26 PHE cc_start: 0.9529 (t80) cc_final: 0.8954 (t80) REVERT: V 27 LEU cc_start: 0.9463 (mt) cc_final: 0.8802 (mt) REVERT: V 75 PHE cc_start: 0.9023 (m-10) cc_final: 0.8483 (m-80) REVERT: V 100 ARG cc_start: 0.9335 (mmt90) cc_final: 0.9090 (mmm-85) REVERT: V 138 LEU cc_start: 0.9325 (pp) cc_final: 0.9077 (pp) REVERT: V 139 ASP cc_start: 0.9180 (m-30) cc_final: 0.8845 (m-30) REVERT: W 23 ASN cc_start: 0.9685 (m-40) cc_final: 0.9402 (t0) REVERT: W 26 PHE cc_start: 0.9058 (t80) cc_final: 0.8656 (t80) REVERT: W 32 GLN cc_start: 0.9216 (pt0) cc_final: 0.8882 (pt0) REVERT: W 35 LYS cc_start: 0.9757 (mtpp) cc_final: 0.9523 (mmmm) REVERT: W 52 MET cc_start: 0.9420 (mtp) cc_final: 0.9172 (ttp) REVERT: W 56 GLU cc_start: 0.9653 (tt0) cc_final: 0.9260 (tp30) REVERT: W 75 PHE cc_start: 0.9175 (m-10) cc_final: 0.8533 (m-80) REVERT: W 102 ARG cc_start: 0.8343 (mtt180) cc_final: 0.8028 (mtp85) REVERT: W 120 PHE cc_start: 0.9420 (m-80) cc_final: 0.8888 (m-10) REVERT: W 131 ILE cc_start: 0.9650 (tt) cc_final: 0.9385 (tt) REVERT: W 134 LEU cc_start: 0.9682 (mp) cc_final: 0.9423 (pp) REVERT: X 23 ASN cc_start: 0.9750 (m-40) cc_final: 0.9443 (m-40) REVERT: X 26 PHE cc_start: 0.9558 (t80) cc_final: 0.9013 (t80) REVERT: X 27 LEU cc_start: 0.9278 (mt) cc_final: 0.8940 (mm) REVERT: X 35 LYS cc_start: 0.9701 (mtpp) cc_final: 0.9497 (tptp) REVERT: X 50 ASP cc_start: 0.9817 (t0) cc_final: 0.9602 (t70) REVERT: X 60 ASP cc_start: 0.9832 (p0) cc_final: 0.9584 (p0) REVERT: X 71 TYR cc_start: 0.9444 (m-80) cc_final: 0.8740 (m-80) REVERT: X 102 ARG cc_start: 0.8372 (mtt180) cc_final: 0.8124 (mtp85) REVERT: X 109 ARG cc_start: 0.9656 (ttm-80) cc_final: 0.9117 (tpm170) REVERT: X 111 LYS cc_start: 0.9496 (mmpt) cc_final: 0.9241 (mmmt) REVERT: X 129 HIS cc_start: 0.9353 (m90) cc_final: 0.9088 (m90) outliers start: 22 outliers final: 2 residues processed: 1485 average time/residue: 0.2285 time to fit residues: 508.1304 Evaluate side-chains 1157 residues out of total 3358 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 2 poor density : 1155 time to evaluate : 0.988 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 360 random chunks: chunk 165 optimal weight: 10.0000 chunk 87 optimal weight: 3.9990 chunk 61 optimal weight: 5.9990 chunk 10 optimal weight: 8.9990 chunk 218 optimal weight: 7.9990 chunk 197 optimal weight: 6.9990 chunk 159 optimal weight: 8.9990 chunk 100 optimal weight: 4.9990 chunk 70 optimal weight: 9.9990 chunk 281 optimal weight: 9.9990 chunk 124 optimal weight: 8.9990 overall best weight: 5.9990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 34 HIS A 156 GLN B 130 HIS ** C 24 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 28 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 156 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 23 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 24 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 129 HIS ** F 24 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 156 GLN ** E 23 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 34 HIS ** E 156 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 28 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 76 HIS ** H 28 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** H 34 HIS H 129 HIS H 130 HIS ** I 24 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 156 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 156 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 24 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 24 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 23 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 34 HIS N 34 HIS ** N 156 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 34 HIS Q 34 HIS Q 76 HIS Q 130 HIS Q 156 GLN R 118 ASN ** S 23 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 28 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** S 34 HIS S 130 HIS S 156 GLN ** T 32 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 34 HIS T 76 HIS T 130 HIS T 156 GLN ** U 70 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 24 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 156 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 34 HIS W 130 HIS ** W 156 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 28 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 27 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3313 r_free = 0.3313 target = 0.066221 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 30)----------------| | r_work = 0.2936 r_free = 0.2936 target = 0.046743 restraints weight = 147805.144| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 28)----------------| | r_work = 0.2970 r_free = 0.2970 target = 0.048448 restraints weight = 113945.329| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 34)----------------| | r_work = 0.2996 r_free = 0.2996 target = 0.049813 restraints weight = 92801.518| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 28)----------------| | r_work = 0.3018 r_free = 0.3018 target = 0.050909 restraints weight = 78592.099| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 27)----------------| | r_work = 0.3034 r_free = 0.3034 target = 0.051759 restraints weight = 68694.282| |-----------------------------------------------------------------------------| r_work (final): 0.3017 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8675 moved from start: 0.5950 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.072 32100 Z= 0.210 Angle : 0.759 17.313 43500 Z= 0.368 Chirality : 0.040 0.215 4829 Planarity : 0.004 0.055 5615 Dihedral : 8.186 89.726 4222 Min Nonbonded Distance : 2.230 Molprobity Statistics. All-atom Clashscore : 19.65 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.78 % Favored : 97.22 % Rotamer: Outliers : 0.90 % Allowed : 4.16 % Favored : 94.94 % 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: -0.72 (0.12), residues: 3742 helix: 0.04 (0.09), residues: 3066 sheet: None (None), residues: 0 loop : -2.46 (0.20), residues: 676 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.011 0.001 ARG B 53 TYR 0.025 0.002 TYR V 149 PHE 0.035 0.002 PHE R 120 TRP 0.008 0.001 TRP C 37 HIS 0.007 0.001 HIS U 54 Details of bonding type rmsd covalent geometry : bond 0.00434 (32072) covalent geometry : angle 0.75894 (43500) hydrogen bonds : bond 0.04357 ( 1930) hydrogen bonds : angle 5.05555 ( 5790) Misc. bond : bond 0.00191 ( 28) *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7484 Ramachandran restraints generated. 3742 Oldfield, 0 Emsley, 3742 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7484 Ramachandran restraints generated. 3742 Oldfield, 0 Emsley, 3742 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1487 residues out of total 3358 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 30 poor density : 1457 time to evaluate : 1.334 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 1 MET cc_start: 0.9110 (mpp) cc_final: 0.8477 (mpp) REVERT: A 23 ASN cc_start: 0.9863 (m-40) cc_final: 0.9553 (m-40) REVERT: A 26 PHE cc_start: 0.9499 (t80) cc_final: 0.9032 (t80) REVERT: A 75 PHE cc_start: 0.9112 (m-10) cc_final: 0.8464 (m-80) REVERT: A 120 PHE cc_start: 0.9486 (m-10) cc_final: 0.9138 (m-10) REVERT: A 130 HIS cc_start: 0.9260 (m90) cc_final: 0.8965 (m-70) REVERT: B 2 GLN cc_start: 0.9533 (mt0) cc_final: 0.9250 (pm20) REVERT: B 23 ASN cc_start: 0.9717 (m-40) cc_final: 0.9373 (t0) REVERT: B 26 PHE cc_start: 0.9394 (t80) cc_final: 0.8873 (t80) REVERT: B 27 LEU cc_start: 0.9267 (mt) cc_final: 0.8824 (mt) REVERT: B 35 LYS cc_start: 0.9796 (mtpp) cc_final: 0.9542 (mmmm) REVERT: B 39 LYS cc_start: 0.9407 (mtmm) cc_final: 0.9039 (ptpt) REVERT: B 43 TYR cc_start: 0.8800 (m-80) cc_final: 0.8142 (m-80) REVERT: B 56 GLU cc_start: 0.9665 (tt0) cc_final: 0.9384 (tp30) REVERT: B 100 ARG cc_start: 0.9625 (mtp-110) cc_final: 0.9204 (ptm160) REVERT: B 120 PHE cc_start: 0.9386 (m-80) cc_final: 0.9046 (m-80) REVERT: B 129 HIS cc_start: 0.9452 (m90) cc_final: 0.9137 (m90) REVERT: C 26 PHE cc_start: 0.9496 (t80) cc_final: 0.9066 (t80) REVERT: C 27 LEU cc_start: 0.9420 (mt) cc_final: 0.8859 (mt) REVERT: C 33 ASP cc_start: 0.8840 (p0) cc_final: 0.8635 (p0) REVERT: C 86 MET cc_start: 0.9878 (ptp) cc_final: 0.9668 (ptp) REVERT: C 108 MET cc_start: 0.9503 (mtp) cc_final: 0.9038 (mtp) REVERT: C 120 PHE cc_start: 0.9044 (m-80) cc_final: 0.8429 (m-80) REVERT: C 123 ILE cc_start: 0.9434 (tt) cc_final: 0.9216 (tt) REVERT: C 130 HIS cc_start: 0.9417 (t70) cc_final: 0.9014 (t70) REVERT: C 139 ASP cc_start: 0.9175 (m-30) cc_final: 0.8956 (m-30) REVERT: D 1 MET cc_start: 0.8890 (mmp) cc_final: 0.8207 (tmm) REVERT: D 2 GLN cc_start: 0.9582 (mt0) cc_final: 0.9295 (pm20) REVERT: D 26 PHE cc_start: 0.9491 (t80) cc_final: 0.9186 (t80) REVERT: D 27 LEU cc_start: 0.9262 (mt) cc_final: 0.8875 (mt) REVERT: D 52 MET cc_start: 0.8864 (mtp) cc_final: 0.8343 (ttp) REVERT: D 111 LYS cc_start: 0.9489 (mmpt) cc_final: 0.9229 (mmmt) REVERT: D 120 PHE cc_start: 0.9369 (m-80) cc_final: 0.8923 (m-10) REVERT: D 129 HIS cc_start: 0.9576 (m90) cc_final: 0.9375 (m170) REVERT: D 139 ASP cc_start: 0.9332 (m-30) cc_final: 0.9030 (m-30) REVERT: F 23 ASN cc_start: 0.9782 (m-40) cc_final: 0.9569 (m-40) REVERT: F 26 PHE cc_start: 0.9537 (t80) cc_final: 0.9081 (t80) REVERT: F 33 ASP cc_start: 0.9185 (p0) cc_final: 0.8976 (p0) REVERT: F 86 MET cc_start: 0.9886 (ptp) cc_final: 0.9679 (ptp) REVERT: F 109 ARG cc_start: 0.9317 (mtt-85) cc_final: 0.9093 (mtp180) REVERT: F 120 PHE cc_start: 0.9248 (m-80) cc_final: 0.8837 (m-80) REVERT: F 129 HIS cc_start: 0.9701 (m-70) cc_final: 0.9386 (m90) REVERT: F 139 ASP cc_start: 0.9272 (m-30) cc_final: 0.9054 (m-30) REVERT: E 24 GLN cc_start: 0.9646 (tt0) cc_final: 0.9287 (tm-30) REVERT: E 26 PHE cc_start: 0.9486 (t80) cc_final: 0.9006 (t80) REVERT: E 27 LEU cc_start: 0.9149 (mt) cc_final: 0.8680 (mt) REVERT: E 49 PHE cc_start: 0.9831 (m-10) cc_final: 0.9558 (m-80) REVERT: E 52 MET cc_start: 0.9453 (mtm) cc_final: 0.8929 (mtt) REVERT: E 120 PHE cc_start: 0.9424 (m-10) cc_final: 0.9155 (m-10) REVERT: E 129 HIS cc_start: 0.9520 (m90) cc_final: 0.9215 (m90) REVERT: G 2 GLN cc_start: 0.9591 (mt0) cc_final: 0.9217 (pm20) REVERT: G 9 GLU cc_start: 0.9716 (tp30) cc_final: 0.9498 (pt0) REVERT: G 26 PHE cc_start: 0.9352 (t80) cc_final: 0.8908 (t80) REVERT: G 27 LEU cc_start: 0.9213 (mt) cc_final: 0.8763 (mt) REVERT: G 52 MET cc_start: 0.9271 (mtm) cc_final: 0.9025 (mtm) REVERT: G 56 GLU cc_start: 0.9700 (tt0) cc_final: 0.9356 (tm-30) REVERT: G 60 ASP cc_start: 0.9601 (m-30) cc_final: 0.9092 (m-30) REVERT: G 109 ARG cc_start: 0.9430 (ttm-80) cc_final: 0.9133 (ttt180) REVERT: G 120 PHE cc_start: 0.9381 (m-10) cc_final: 0.9054 (m-10) REVERT: G 156 GLN cc_start: 0.8690 (tm-30) cc_final: 0.7550 (tm-30) REVERT: H 26 PHE cc_start: 0.9486 (t80) cc_final: 0.8976 (t80) REVERT: H 27 LEU cc_start: 0.9281 (mt) cc_final: 0.8749 (mt) REVERT: H 35 LYS cc_start: 0.9833 (mmmm) cc_final: 0.9465 (mmmm) REVERT: H 52 MET cc_start: 0.8763 (mtt) cc_final: 0.8448 (mtt) REVERT: H 120 PHE cc_start: 0.9386 (m-80) cc_final: 0.9130 (m-10) REVERT: H 129 HIS cc_start: 0.9327 (m90) cc_final: 0.9114 (m90) REVERT: I 1 MET cc_start: 0.8905 (mpp) cc_final: 0.8652 (mpp) REVERT: I 2 GLN cc_start: 0.9532 (mt0) cc_final: 0.9316 (pm20) REVERT: I 23 ASN cc_start: 0.9684 (m-40) cc_final: 0.9281 (m-40) REVERT: I 26 PHE cc_start: 0.9548 (t80) cc_final: 0.8993 (t80) REVERT: I 27 LEU cc_start: 0.9366 (mt) cc_final: 0.8719 (mt) REVERT: I 49 PHE cc_start: 0.9857 (m-80) cc_final: 0.9492 (m-80) REVERT: I 52 MET cc_start: 0.9485 (mtm) cc_final: 0.9066 (mtm) REVERT: I 86 MET cc_start: 0.9900 (ptp) cc_final: 0.9660 (ptp) REVERT: I 100 ARG cc_start: 0.9418 (mmt-90) cc_final: 0.9051 (mmm160) REVERT: I 111 LYS cc_start: 0.9171 (mmpt) cc_final: 0.8836 (mmmt) REVERT: I 120 PHE cc_start: 0.9291 (m-80) cc_final: 0.8910 (m-80) REVERT: I 128 GLU cc_start: 0.9321 (pt0) cc_final: 0.9093 (pt0) REVERT: I 129 HIS cc_start: 0.9508 (m90) cc_final: 0.9223 (m-70) REVERT: J 26 PHE cc_start: 0.9420 (t80) cc_final: 0.9152 (t80) REVERT: J 27 LEU cc_start: 0.9281 (mt) cc_final: 0.8988 (mt) REVERT: J 86 MET cc_start: 0.9796 (ptt) cc_final: 0.9561 (ptt) REVERT: J 108 MET cc_start: 0.9452 (ptt) cc_final: 0.9199 (ptt) REVERT: J 111 LYS cc_start: 0.9129 (mmpt) cc_final: 0.8922 (mmmt) REVERT: J 120 PHE cc_start: 0.8919 (m-80) cc_final: 0.8649 (m-80) REVERT: J 130 HIS cc_start: 0.9447 (t-90) cc_final: 0.9161 (t-170) REVERT: J 156 GLN cc_start: 0.7139 (pt0) cc_final: 0.6890 (pt0) REVERT: K 10 PHE cc_start: 0.9600 (m-10) cc_final: 0.9392 (m-80) REVERT: K 23 ASN cc_start: 0.9784 (m-40) cc_final: 0.9419 (t0) REVERT: K 26 PHE cc_start: 0.9404 (t80) cc_final: 0.8816 (t80) REVERT: K 49 PHE cc_start: 0.9700 (m-80) cc_final: 0.9320 (m-80) REVERT: K 73 ARG cc_start: 0.7926 (ptm-80) cc_final: 0.7523 (ptm-80) REVERT: K 75 PHE cc_start: 0.9123 (m-10) cc_final: 0.8581 (m-80) REVERT: K 86 MET cc_start: 0.9862 (ptp) cc_final: 0.9600 (ptp) REVERT: K 120 PHE cc_start: 0.9212 (m-80) cc_final: 0.8722 (m-80) REVERT: K 129 HIS cc_start: 0.9673 (m90) cc_final: 0.9373 (m-70) REVERT: K 156 GLN cc_start: 0.8516 (tm-30) cc_final: 0.8032 (tm-30) REVERT: L 26 PHE cc_start: 0.9495 (t80) cc_final: 0.9069 (t80) REVERT: L 27 LEU cc_start: 0.9464 (mt) cc_final: 0.9034 (mt) REVERT: L 34 HIS cc_start: 0.9290 (t70) cc_final: 0.9009 (t70) REVERT: L 52 MET cc_start: 0.9538 (mtp) cc_final: 0.9040 (mtp) REVERT: L 75 PHE cc_start: 0.8985 (m-10) cc_final: 0.8428 (m-80) REVERT: L 86 MET cc_start: 0.9870 (ptp) cc_final: 0.9615 (ptp) REVERT: L 108 MET cc_start: 0.9568 (ptp) cc_final: 0.9271 (ptt) REVERT: L 111 LYS cc_start: 0.9405 (mmpt) cc_final: 0.9114 (mmmt) REVERT: L 120 PHE cc_start: 0.9463 (m-80) cc_final: 0.9144 (m-80) REVERT: L 123 ILE cc_start: 0.9769 (mm) cc_final: 0.9169 (mm) REVERT: L 127 GLU cc_start: 0.9562 (mm-30) cc_final: 0.9338 (mm-30) REVERT: L 130 HIS cc_start: 0.9175 (t70) cc_final: 0.8754 (t70) REVERT: L 139 ASP cc_start: 0.9136 (m-30) cc_final: 0.8902 (m-30) REVERT: M 1 MET cc_start: 0.9029 (mmm) cc_final: 0.8060 (tmm) REVERT: M 2 GLN cc_start: 0.9452 (mt0) cc_final: 0.8770 (pp30) REVERT: M 26 PHE cc_start: 0.9443 (t80) cc_final: 0.9078 (t80) REVERT: M 35 LYS cc_start: 0.9852 (mtpt) cc_final: 0.9490 (mmmm) REVERT: M 49 PHE cc_start: 0.9753 (m-80) cc_final: 0.9266 (m-80) REVERT: M 52 MET cc_start: 0.9003 (mtm) cc_final: 0.8456 (mtm) REVERT: M 109 ARG cc_start: 0.9479 (mtp85) cc_final: 0.9034 (tpm170) REVERT: M 111 LYS cc_start: 0.9359 (mmpt) cc_final: 0.9132 (mmmt) REVERT: M 120 PHE cc_start: 0.9440 (m-80) cc_final: 0.9015 (m-10) REVERT: M 139 ASP cc_start: 0.9453 (m-30) cc_final: 0.9211 (m-30) REVERT: N 2 GLN cc_start: 0.9553 (mt0) cc_final: 0.9280 (pm20) REVERT: N 26 PHE cc_start: 0.9394 (t80) cc_final: 0.9154 (t80) REVERT: N 102 ARG cc_start: 0.8228 (mtt180) cc_final: 0.7928 (mtp85) REVERT: N 108 MET cc_start: 0.8917 (ptt) cc_final: 0.8360 (ppp) REVERT: N 109 ARG cc_start: 0.9555 (mtp85) cc_final: 0.8918 (tpm170) REVERT: N 129 HIS cc_start: 0.9754 (m-70) cc_final: 0.9204 (m-70) REVERT: N 139 ASP cc_start: 0.9355 (m-30) cc_final: 0.9081 (m-30) REVERT: O 1 MET cc_start: 0.8872 (mpp) cc_final: 0.8243 (mpp) REVERT: O 26 PHE cc_start: 0.9497 (t80) cc_final: 0.9043 (t80) REVERT: O 32 GLN cc_start: 0.9694 (mt0) cc_final: 0.9302 (pt0) REVERT: O 102 ARG cc_start: 0.8594 (mtt180) cc_final: 0.8180 (mtp85) REVERT: O 120 PHE cc_start: 0.9239 (m-80) cc_final: 0.8603 (m-80) REVERT: O 130 HIS cc_start: 0.9417 (t-90) cc_final: 0.9123 (t-170) REVERT: O 156 GLN cc_start: 0.8107 (pp30) cc_final: 0.7557 (pp30) REVERT: P 23 ASN cc_start: 0.9880 (m-40) cc_final: 0.9523 (m-40) REVERT: P 26 PHE cc_start: 0.9289 (t80) cc_final: 0.8678 (t80) REVERT: P 27 LEU cc_start: 0.9388 (mt) cc_final: 0.8782 (mt) REVERT: P 32 GLN cc_start: 0.9584 (pm20) cc_final: 0.9103 (pm20) REVERT: P 56 GLU cc_start: 0.9700 (tt0) cc_final: 0.9312 (tp30) REVERT: P 86 MET cc_start: 0.9490 (pmm) cc_final: 0.9177 (pmm) REVERT: P 111 LYS cc_start: 0.9520 (mmpt) cc_final: 0.9308 (mmmt) REVERT: P 120 PHE cc_start: 0.9307 (m-80) cc_final: 0.8954 (m-10) REVERT: P 139 ASP cc_start: 0.9183 (m-30) cc_final: 0.8920 (m-30) REVERT: Q 26 PHE cc_start: 0.9454 (t80) cc_final: 0.8815 (t80) REVERT: Q 27 LEU cc_start: 0.9291 (mt) cc_final: 0.8710 (mt) REVERT: Q 86 MET cc_start: 0.9881 (ptp) cc_final: 0.9672 (ptp) REVERT: Q 111 LYS cc_start: 0.9461 (mmpt) cc_final: 0.9198 (mmmt) REVERT: Q 120 PHE cc_start: 0.9334 (m-10) cc_final: 0.9065 (m-10) REVERT: Q 129 HIS cc_start: 0.9701 (m90) cc_final: 0.9476 (m-70) REVERT: Q 139 ASP cc_start: 0.9262 (m-30) cc_final: 0.9022 (m-30) REVERT: R 1 MET cc_start: 0.8858 (mpp) cc_final: 0.8457 (mpp) REVERT: R 2 GLN cc_start: 0.9579 (mt0) cc_final: 0.9134 (pp30) REVERT: R 52 MET cc_start: 0.9605 (mtm) cc_final: 0.9396 (mtm) REVERT: R 56 GLU cc_start: 0.9644 (tt0) cc_final: 0.9320 (tp30) REVERT: R 86 MET cc_start: 0.9905 (ptp) cc_final: 0.9669 (ptp) REVERT: R 102 ARG cc_start: 0.8354 (mtt180) cc_final: 0.8078 (mtp85) REVERT: R 120 PHE cc_start: 0.9291 (m-80) cc_final: 0.9051 (m-80) REVERT: R 129 HIS cc_start: 0.9477 (m90) cc_final: 0.9230 (m90) REVERT: R 139 ASP cc_start: 0.9445 (m-30) cc_final: 0.9151 (m-30) REVERT: R 155 GLU cc_start: 0.8972 (tp30) cc_final: 0.8342 (tm-30) REVERT: S 26 PHE cc_start: 0.9566 (t80) cc_final: 0.9272 (t80) REVERT: S 27 LEU cc_start: 0.9058 (mt) cc_final: 0.8660 (mt) REVERT: S 120 PHE cc_start: 0.9081 (m-80) cc_final: 0.8548 (m-80) REVERT: S 129 HIS cc_start: 0.9396 (m90) cc_final: 0.9148 (m90) REVERT: S 139 ASP cc_start: 0.9319 (m-30) cc_final: 0.9052 (m-30) REVERT: S 143 LYS cc_start: 0.9298 (tmmt) cc_final: 0.8998 (tmtt) REVERT: T 2 GLN cc_start: 0.9513 (mt0) cc_final: 0.9272 (mm-40) REVERT: T 26 PHE cc_start: 0.9540 (t80) cc_final: 0.9134 (t80) REVERT: T 27 LEU cc_start: 0.9323 (mt) cc_final: 0.8775 (mt) REVERT: T 32 GLN cc_start: 0.9343 (pt0) cc_final: 0.9084 (pt0) REVERT: T 35 LYS cc_start: 0.9636 (tptp) cc_final: 0.9281 (tptp) REVERT: T 108 MET cc_start: 0.9372 (tpt) cc_final: 0.9098 (tpt) REVERT: T 109 ARG cc_start: 0.9483 (mtp85) cc_final: 0.9146 (tpm170) REVERT: T 120 PHE cc_start: 0.9427 (m-10) cc_final: 0.9151 (m-10) REVERT: U 26 PHE cc_start: 0.9491 (t80) cc_final: 0.8834 (t80) REVERT: U 27 LEU cc_start: 0.9554 (tp) cc_final: 0.9006 (mt) REVERT: U 52 MET cc_start: 0.9379 (ttm) cc_final: 0.9095 (ttm) REVERT: U 73 ARG cc_start: 0.9320 (mtm110) cc_final: 0.8997 (ptm-80) REVERT: U 86 MET cc_start: 0.9902 (ptp) cc_final: 0.9681 (ptp) REVERT: U 129 HIS cc_start: 0.9743 (m90) cc_final: 0.9437 (m90) REVERT: U 139 ASP cc_start: 0.9408 (m-30) cc_final: 0.8909 (p0) REVERT: V 23 ASN cc_start: 0.9755 (m-40) cc_final: 0.9504 (t0) REVERT: V 26 PHE cc_start: 0.9474 (t80) cc_final: 0.9010 (t80) REVERT: V 27 LEU cc_start: 0.9451 (mt) cc_final: 0.8886 (mt) REVERT: W 10 PHE cc_start: 0.9440 (m-80) cc_final: 0.9132 (m-80) REVERT: W 23 ASN cc_start: 0.9668 (m-40) cc_final: 0.9375 (t0) REVERT: W 26 PHE cc_start: 0.9101 (t80) cc_final: 0.8701 (t80) REVERT: W 32 GLN cc_start: 0.9257 (pt0) cc_final: 0.9040 (pt0) REVERT: W 35 LYS cc_start: 0.9751 (mtpp) cc_final: 0.9537 (mmmm) REVERT: W 52 MET cc_start: 0.9505 (mtp) cc_final: 0.8780 (ttm) REVERT: W 56 GLU cc_start: 0.9662 (tt0) cc_final: 0.9345 (tp30) REVERT: W 60 ASP cc_start: 0.9626 (m-30) cc_final: 0.9422 (m-30) REVERT: W 102 ARG cc_start: 0.8365 (mtt180) cc_final: 0.8060 (mtp85) REVERT: W 120 PHE cc_start: 0.9454 (m-80) cc_final: 0.8873 (m-10) REVERT: W 130 HIS cc_start: 0.9763 (OUTLIER) cc_final: 0.9511 (t-90) REVERT: W 131 ILE cc_start: 0.9681 (tt) cc_final: 0.9404 (tt) REVERT: W 155 GLU cc_start: 0.9041 (tp30) cc_final: 0.8167 (tm-30) REVERT: X 23 ASN cc_start: 0.9761 (m-40) cc_final: 0.9545 (m-40) REVERT: X 26 PHE cc_start: 0.9510 (t80) cc_final: 0.9019 (t80) REVERT: X 27 LEU cc_start: 0.9358 (mt) cc_final: 0.9013 (mt) REVERT: X 60 ASP cc_start: 0.9852 (p0) cc_final: 0.9616 (p0) REVERT: X 71 TYR cc_start: 0.9371 (m-80) cc_final: 0.8608 (m-80) REVERT: X 102 ARG cc_start: 0.8342 (mtt180) cc_final: 0.8099 (mtp85) REVERT: X 109 ARG cc_start: 0.9676 (ttm-80) cc_final: 0.9171 (tpm170) REVERT: X 111 LYS cc_start: 0.9444 (mmpt) cc_final: 0.9234 (mmmt) REVERT: X 129 HIS cc_start: 0.9495 (m90) cc_final: 0.9196 (m90) REVERT: X 141 ILE cc_start: 0.9487 (mt) cc_final: 0.9113 (mt) outliers start: 30 outliers final: 2 residues processed: 1469 average time/residue: 0.2264 time to fit residues: 500.8640 Evaluate side-chains 1119 residues out of total 3358 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 3 poor density : 1116 time to evaluate : 1.196 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 360 random chunks: chunk 62 optimal weight: 4.9990 chunk 37 optimal weight: 9.9990 chunk 352 optimal weight: 9.9990 chunk 46 optimal weight: 8.9990 chunk 326 optimal weight: 9.9990 chunk 337 optimal weight: 0.8980 chunk 15 optimal weight: 10.0000 chunk 140 optimal weight: 3.9990 chunk 168 optimal weight: 3.9990 chunk 174 optimal weight: 3.9990 chunk 210 optimal weight: 10.0000 overall best weight: 3.5788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 34 HIS ** A 118 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 76 HIS C 23 ASN C 24 GLN C 28 HIS ** C 156 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 23 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 24 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 130 HIS E 34 HIS E 76 HIS E 156 GLN G 129 HIS ** H 28 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 24 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 76 HIS I 130 HIS ** I 156 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 14 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 156 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 24 GLN L 23 ASN L 24 GLN L 156 GLN M 34 HIS M 130 HIS N 34 HIS N 130 HIS N 156 GLN O 34 HIS P 76 HIS P 156 GLN Q 34 HIS Q 130 HIS ** Q 156 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 130 HIS ** S 23 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 24 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 34 HIS S 130 HIS S 156 GLN ** T 32 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 34 HIS ** U 70 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 28 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** V 130 HIS W 34 HIS ** X 14 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** X 34 HIS Total number of N/Q/H flips: 34 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3355 r_free = 0.3355 target = 0.068864 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 28)----------------| | r_work = 0.2982 r_free = 0.2982 target = 0.048697 restraints weight = 140406.777| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 28)----------------| | r_work = 0.3013 r_free = 0.3013 target = 0.050414 restraints weight = 108903.305| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 29)----------------| | r_work = 0.3040 r_free = 0.3040 target = 0.051816 restraints weight = 89317.208| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 34)----------------| | r_work = 0.3061 r_free = 0.3061 target = 0.052914 restraints weight = 75894.127| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 21)----------------| | r_work = 0.3077 r_free = 0.3077 target = 0.053790 restraints weight = 66551.438| |-----------------------------------------------------------------------------| r_work (final): 0.3070 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8640 moved from start: 0.6291 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.058 32100 Z= 0.158 Angle : 0.742 20.449 43500 Z= 0.353 Chirality : 0.040 0.218 4829 Planarity : 0.004 0.048 5615 Dihedral : 8.115 89.532 4222 Min Nonbonded Distance : 2.275 Molprobity Statistics. All-atom Clashscore : 15.78 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.46 % Favored : 97.54 % Rotamer: Outliers : 0.33 % Allowed : 3.58 % Favored : 96.08 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z 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: -0.57 (0.13), residues: 3742 helix: 0.14 (0.09), residues: 3086 sheet: None (None), residues: 0 loop : -2.46 (0.20), residues: 656 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.012 0.001 ARG K 53 TYR 0.026 0.002 TYR U 133 PHE 0.056 0.002 PHE S 49 TRP 0.006 0.001 TRP C 37 HIS 0.011 0.001 HIS H 34 Details of bonding type rmsd covalent geometry : bond 0.00350 (32072) covalent geometry : angle 0.74219 (43500) hydrogen bonds : bond 0.04222 ( 1930) hydrogen bonds : angle 4.84961 ( 5790) Misc. bond : bond 0.00302 ( 28) *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7484 Ramachandran restraints generated. 3742 Oldfield, 0 Emsley, 3742 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7484 Ramachandran restraints generated. 3742 Oldfield, 0 Emsley, 3742 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1511 residues out of total 3358 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 11 poor density : 1500 time to evaluate : 1.338 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 1 MET cc_start: 0.9046 (mpp) cc_final: 0.8482 (mpp) REVERT: A 23 ASN cc_start: 0.9862 (m-40) cc_final: 0.9531 (m-40) REVERT: A 26 PHE cc_start: 0.9475 (t80) cc_final: 0.8974 (t80) REVERT: A 75 PHE cc_start: 0.9099 (m-10) cc_final: 0.8448 (m-80) REVERT: A 120 PHE cc_start: 0.9526 (m-10) cc_final: 0.9228 (m-10) REVERT: B 1 MET cc_start: 0.8998 (mpp) cc_final: 0.8239 (tmm) REVERT: B 2 GLN cc_start: 0.9550 (mt0) cc_final: 0.9242 (pm20) REVERT: B 23 ASN cc_start: 0.9703 (m-40) cc_final: 0.9472 (t0) REVERT: B 26 PHE cc_start: 0.9357 (t80) cc_final: 0.8972 (t80) REVERT: B 27 LEU cc_start: 0.9184 (mt) cc_final: 0.8897 (mt) REVERT: B 34 HIS cc_start: 0.9242 (t-90) cc_final: 0.9040 (t-90) REVERT: B 35 LYS cc_start: 0.9789 (mtpp) cc_final: 0.9538 (mmmm) REVERT: B 56 GLU cc_start: 0.9685 (tt0) cc_final: 0.9361 (tp30) REVERT: B 100 ARG cc_start: 0.9588 (mtp-110) cc_final: 0.9186 (ptm160) REVERT: B 120 PHE cc_start: 0.9374 (m-80) cc_final: 0.9127 (m-80) REVERT: B 129 HIS cc_start: 0.9449 (m90) cc_final: 0.9145 (m90) REVERT: C 1 MET cc_start: 0.9130 (mmp) cc_final: 0.8915 (mmp) REVERT: C 23 ASN cc_start: 0.9717 (m-40) cc_final: 0.9409 (m-40) REVERT: C 26 PHE cc_start: 0.9487 (t80) cc_final: 0.9022 (t80) REVERT: C 27 LEU cc_start: 0.9411 (mt) cc_final: 0.8820 (mt) REVERT: C 33 ASP cc_start: 0.8866 (p0) cc_final: 0.8664 (p0) REVERT: C 71 TYR cc_start: 0.9236 (m-80) cc_final: 0.8795 (m-80) REVERT: C 86 MET cc_start: 0.9876 (ptp) cc_final: 0.9647 (ptp) REVERT: C 100 ARG cc_start: 0.9375 (mmm-85) cc_final: 0.8943 (mmm160) REVERT: C 108 MET cc_start: 0.9550 (mtp) cc_final: 0.9248 (mtp) REVERT: C 120 PHE cc_start: 0.9051 (m-80) cc_final: 0.8573 (m-80) REVERT: C 123 ILE cc_start: 0.9476 (tt) cc_final: 0.9258 (tt) REVERT: C 130 HIS cc_start: 0.9431 (t70) cc_final: 0.9002 (t70) REVERT: C 139 ASP cc_start: 0.9124 (m-30) cc_final: 0.8914 (m-30) REVERT: D 1 MET cc_start: 0.8760 (mmp) cc_final: 0.8197 (tmm) REVERT: D 2 GLN cc_start: 0.9586 (mt0) cc_final: 0.9286 (pm20) REVERT: D 26 PHE cc_start: 0.9453 (t80) cc_final: 0.9130 (t80) REVERT: D 27 LEU cc_start: 0.9246 (mt) cc_final: 0.8686 (mt) REVERT: D 49 PHE cc_start: 0.9717 (m-80) cc_final: 0.9478 (m-80) REVERT: D 52 MET cc_start: 0.8805 (mtp) cc_final: 0.7920 (ttm) REVERT: D 86 MET cc_start: 0.9579 (pmm) cc_final: 0.9252 (pmm) REVERT: D 111 LYS cc_start: 0.9467 (mmpt) cc_final: 0.9205 (mmmt) REVERT: D 120 PHE cc_start: 0.9401 (m-80) cc_final: 0.8971 (m-10) REVERT: D 129 HIS cc_start: 0.9607 (m90) cc_final: 0.9387 (m170) REVERT: D 139 ASP cc_start: 0.9306 (m-30) cc_final: 0.8922 (m-30) REVERT: F 23 ASN cc_start: 0.9794 (m-40) cc_final: 0.9548 (t0) REVERT: F 26 PHE cc_start: 0.9432 (t80) cc_final: 0.9089 (t80) REVERT: F 33 ASP cc_start: 0.9109 (p0) cc_final: 0.8902 (p0) REVERT: F 109 ARG cc_start: 0.9257 (mtt-85) cc_final: 0.9016 (mtp180) REVERT: F 120 PHE cc_start: 0.9220 (m-80) cc_final: 0.8895 (m-80) REVERT: F 129 HIS cc_start: 0.9708 (m-70) cc_final: 0.9383 (m90) REVERT: F 139 ASP cc_start: 0.9252 (m-30) cc_final: 0.9043 (m-30) REVERT: E 23 ASN cc_start: 0.9648 (m-40) cc_final: 0.9369 (t0) REVERT: E 26 PHE cc_start: 0.9461 (t80) cc_final: 0.9126 (t80) REVERT: E 49 PHE cc_start: 0.9809 (m-10) cc_final: 0.9543 (m-80) REVERT: E 52 MET cc_start: 0.9329 (mtm) cc_final: 0.8824 (mtt) REVERT: E 86 MET cc_start: 0.9620 (pmm) cc_final: 0.9361 (pmm) REVERT: E 120 PHE cc_start: 0.9413 (m-10) cc_final: 0.9143 (m-10) REVERT: E 129 HIS cc_start: 0.9547 (m90) cc_final: 0.9183 (m90) REVERT: G 2 GLN cc_start: 0.9600 (mt0) cc_final: 0.9201 (pm20) REVERT: G 9 GLU cc_start: 0.9715 (tp30) cc_final: 0.9274 (tp30) REVERT: G 13 GLU cc_start: 0.9791 (tp30) cc_final: 0.9407 (mm-30) REVERT: G 23 ASN cc_start: 0.9757 (m-40) cc_final: 0.9439 (m-40) REVERT: G 26 PHE cc_start: 0.9357 (t80) cc_final: 0.8899 (t80) REVERT: G 27 LEU cc_start: 0.9192 (mt) cc_final: 0.8652 (mt) REVERT: G 52 MET cc_start: 0.9250 (mtm) cc_final: 0.8952 (mtm) REVERT: G 56 GLU cc_start: 0.9720 (tt0) cc_final: 0.9453 (tm-30) REVERT: G 60 ASP cc_start: 0.9655 (m-30) cc_final: 0.9122 (m-30) REVERT: G 71 TYR cc_start: 0.9227 (m-80) cc_final: 0.8800 (m-80) REVERT: G 75 PHE cc_start: 0.9153 (m-10) cc_final: 0.8689 (m-80) REVERT: G 120 PHE cc_start: 0.9352 (m-10) cc_final: 0.8997 (m-10) REVERT: G 129 HIS cc_start: 0.9380 (m90) cc_final: 0.9154 (m-70) REVERT: H 19 LEU cc_start: 0.9719 (mt) cc_final: 0.9505 (mt) REVERT: H 23 ASN cc_start: 0.9746 (m-40) cc_final: 0.9334 (t0) REVERT: H 26 PHE cc_start: 0.9474 (t80) cc_final: 0.8923 (t80) REVERT: H 27 LEU cc_start: 0.9270 (mt) cc_final: 0.8627 (mt) REVERT: H 35 LYS cc_start: 0.9830 (mmmm) cc_final: 0.9561 (mmmm) REVERT: H 52 MET cc_start: 0.8746 (mtt) cc_final: 0.8037 (mtt) REVERT: H 86 MET cc_start: 0.9600 (pmm) cc_final: 0.9301 (pmm) REVERT: H 120 PHE cc_start: 0.9357 (m-80) cc_final: 0.9117 (m-10) REVERT: H 123 ILE cc_start: 0.9234 (tt) cc_final: 0.8474 (tt) REVERT: H 127 GLU cc_start: 0.9645 (mm-30) cc_final: 0.9415 (mm-30) REVERT: H 129 HIS cc_start: 0.9419 (m90) cc_final: 0.9141 (m90) REVERT: I 1 MET cc_start: 0.8935 (mpp) cc_final: 0.8588 (mpp) REVERT: I 23 ASN cc_start: 0.9624 (m-40) cc_final: 0.9304 (m-40) REVERT: I 26 PHE cc_start: 0.9499 (t80) cc_final: 0.9126 (t80) REVERT: I 27 LEU cc_start: 0.9364 (mt) cc_final: 0.8929 (mt) REVERT: I 49 PHE cc_start: 0.9845 (m-80) cc_final: 0.9443 (m-80) REVERT: I 100 ARG cc_start: 0.9397 (mmt-90) cc_final: 0.9029 (mmm160) REVERT: I 111 LYS cc_start: 0.9148 (mmpt) cc_final: 0.8833 (mmmt) REVERT: I 120 PHE cc_start: 0.9231 (m-80) cc_final: 0.8880 (m-80) REVERT: I 129 HIS cc_start: 0.9520 (m90) cc_final: 0.9252 (m-70) REVERT: J 23 ASN cc_start: 0.9452 (m-40) cc_final: 0.9132 (t0) REVERT: J 26 PHE cc_start: 0.9358 (t80) cc_final: 0.9126 (t80) REVERT: J 27 LEU cc_start: 0.9221 (mt) cc_final: 0.8799 (mt) REVERT: J 86 MET cc_start: 0.9769 (ptt) cc_final: 0.9501 (ptt) REVERT: J 108 MET cc_start: 0.9386 (ptt) cc_final: 0.9148 (ptt) REVERT: J 130 HIS cc_start: 0.9432 (t-90) cc_final: 0.8894 (t70) REVERT: J 156 GLN cc_start: 0.7215 (pt0) cc_final: 0.6956 (pt0) REVERT: K 23 ASN cc_start: 0.9790 (m-40) cc_final: 0.9468 (t0) REVERT: K 26 PHE cc_start: 0.9303 (t80) cc_final: 0.8730 (t80) REVERT: K 73 ARG cc_start: 0.8017 (ptm-80) cc_final: 0.7585 (ptm-80) REVERT: K 75 PHE cc_start: 0.9123 (m-10) cc_final: 0.8586 (m-80) REVERT: K 86 MET cc_start: 0.9834 (ptp) cc_final: 0.9537 (ptp) REVERT: K 111 LYS cc_start: 0.9292 (mmpt) cc_final: 0.9000 (mmmt) REVERT: K 120 PHE cc_start: 0.9196 (m-80) cc_final: 0.8827 (m-80) REVERT: K 129 HIS cc_start: 0.9690 (m90) cc_final: 0.9368 (m-70) REVERT: L 26 PHE cc_start: 0.9443 (t80) cc_final: 0.8922 (t80) REVERT: L 27 LEU cc_start: 0.9456 (mt) cc_final: 0.8914 (mt) REVERT: L 34 HIS cc_start: 0.9244 (t70) cc_final: 0.8980 (t70) REVERT: L 52 MET cc_start: 0.9525 (mtp) cc_final: 0.9091 (mtp) REVERT: L 53 ARG cc_start: 0.9214 (ttp-110) cc_final: 0.8967 (ptp-110) REVERT: L 75 PHE cc_start: 0.8951 (m-10) cc_final: 0.8415 (m-80) REVERT: L 98 ILE cc_start: 0.9298 (mm) cc_final: 0.8857 (mm) REVERT: L 123 ILE cc_start: 0.9761 (mm) cc_final: 0.9403 (mm) REVERT: L 130 HIS cc_start: 0.9197 (t70) cc_final: 0.8741 (t70) REVERT: L 139 ASP cc_start: 0.9170 (m-30) cc_final: 0.8942 (m-30) REVERT: L 156 GLN cc_start: 0.7729 (pt0) cc_final: 0.7433 (pt0) REVERT: M 1 MET cc_start: 0.8920 (mmm) cc_final: 0.8180 (tmm) REVERT: M 2 GLN cc_start: 0.9505 (mt0) cc_final: 0.8854 (pp30) REVERT: M 26 PHE cc_start: 0.9448 (t80) cc_final: 0.9095 (t80) REVERT: M 49 PHE cc_start: 0.9766 (m-80) cc_final: 0.9338 (m-80) REVERT: M 52 MET cc_start: 0.9008 (mtm) cc_final: 0.8462 (mtm) REVERT: M 105 ILE cc_start: 0.9561 (mt) cc_final: 0.9328 (mp) REVERT: M 111 LYS cc_start: 0.9324 (mmpt) cc_final: 0.9052 (mmmt) REVERT: M 120 PHE cc_start: 0.9421 (m-80) cc_final: 0.8998 (m-10) REVERT: M 123 ILE cc_start: 0.9275 (tt) cc_final: 0.9068 (tt) REVERT: M 130 HIS cc_start: 0.9389 (t70) cc_final: 0.9063 (t70) REVERT: M 139 ASP cc_start: 0.9431 (m-30) cc_final: 0.9167 (m-30) REVERT: M 150 LEU cc_start: 0.9833 (mt) cc_final: 0.9501 (tt) REVERT: N 2 GLN cc_start: 0.9537 (mt0) cc_final: 0.9240 (pm20) REVERT: N 23 ASN cc_start: 0.9603 (m-40) cc_final: 0.9395 (m-40) REVERT: N 26 PHE cc_start: 0.9431 (t80) cc_final: 0.9070 (t80) REVERT: N 102 ARG cc_start: 0.8113 (mtt180) cc_final: 0.7793 (mtp85) REVERT: N 108 MET cc_start: 0.9114 (ptt) cc_final: 0.8573 (ppp) REVERT: N 128 GLU cc_start: 0.9587 (pp20) cc_final: 0.9335 (pp20) REVERT: N 129 HIS cc_start: 0.9673 (m-70) cc_final: 0.9248 (m90) REVERT: N 139 ASP cc_start: 0.9319 (m-30) cc_final: 0.9037 (m-30) REVERT: N 156 GLN cc_start: 0.7427 (tt0) cc_final: 0.6728 (tt0) REVERT: O 1 MET cc_start: 0.9035 (mpp) cc_final: 0.8612 (mpp) REVERT: O 26 PHE cc_start: 0.9451 (t80) cc_final: 0.9006 (t80) REVERT: O 32 GLN cc_start: 0.9682 (mt0) cc_final: 0.9438 (mp10) REVERT: O 120 PHE cc_start: 0.8985 (m-80) cc_final: 0.8694 (m-80) REVERT: O 130 HIS cc_start: 0.9496 (t-90) cc_final: 0.8988 (t-170) REVERT: O 156 GLN cc_start: 0.7972 (pp30) cc_final: 0.7713 (pp30) REVERT: P 23 ASN cc_start: 0.9857 (m-40) cc_final: 0.9512 (m-40) REVERT: P 26 PHE cc_start: 0.9330 (t80) cc_final: 0.8697 (t80) REVERT: P 27 LEU cc_start: 0.9460 (mt) cc_final: 0.8929 (mt) REVERT: P 35 LYS cc_start: 0.9837 (mmtt) cc_final: 0.9618 (mmmm) REVERT: P 56 GLU cc_start: 0.9701 (tt0) cc_final: 0.9282 (tp30) REVERT: P 86 MET cc_start: 0.9483 (pmm) cc_final: 0.9237 (pmm) REVERT: P 120 PHE cc_start: 0.9318 (m-80) cc_final: 0.8869 (m-80) REVERT: P 130 HIS cc_start: 0.9196 (t70) cc_final: 0.8708 (t70) REVERT: P 139 ASP cc_start: 0.9119 (m-30) cc_final: 0.8876 (m-30) REVERT: Q 23 ASN cc_start: 0.9724 (m-40) cc_final: 0.9296 (m-40) REVERT: Q 26 PHE cc_start: 0.9385 (t80) cc_final: 0.8734 (t80) REVERT: Q 27 LEU cc_start: 0.9302 (mt) cc_final: 0.8711 (mt) REVERT: Q 111 LYS cc_start: 0.9397 (mmpt) cc_final: 0.9093 (mmmt) REVERT: Q 120 PHE cc_start: 0.9213 (m-10) cc_final: 0.8960 (m-10) REVERT: Q 129 HIS cc_start: 0.9715 (m90) cc_final: 0.9491 (m-70) REVERT: Q 130 HIS cc_start: 0.9394 (t70) cc_final: 0.9168 (t70) REVERT: Q 139 ASP cc_start: 0.9240 (m-30) cc_final: 0.9003 (m-30) REVERT: R 1 MET cc_start: 0.8840 (mpp) cc_final: 0.8452 (mpp) REVERT: R 2 GLN cc_start: 0.9562 (mt0) cc_final: 0.9151 (pp30) REVERT: R 49 PHE cc_start: 0.9738 (m-80) cc_final: 0.9437 (m-80) REVERT: R 52 MET cc_start: 0.9401 (mtm) cc_final: 0.9185 (mtm) REVERT: R 56 GLU cc_start: 0.9648 (tt0) cc_final: 0.9346 (tp30) REVERT: R 120 PHE cc_start: 0.9287 (m-80) cc_final: 0.9050 (m-80) REVERT: R 129 HIS cc_start: 0.9491 (m90) cc_final: 0.9218 (m90) REVERT: R 139 ASP cc_start: 0.9430 (m-30) cc_final: 0.9134 (m-30) REVERT: R 155 GLU cc_start: 0.8925 (tp30) cc_final: 0.8299 (tm-30) REVERT: S 9 GLU cc_start: 0.9714 (pt0) cc_final: 0.9507 (tp30) REVERT: S 27 LEU cc_start: 0.9100 (mt) cc_final: 0.8520 (mt) REVERT: S 45 ARG cc_start: 0.9427 (ttt90) cc_final: 0.9049 (tpp80) REVERT: S 75 PHE cc_start: 0.9072 (m-10) cc_final: 0.8463 (m-80) REVERT: S 120 PHE cc_start: 0.9189 (m-80) cc_final: 0.8579 (m-80) REVERT: S 129 HIS cc_start: 0.9480 (m90) cc_final: 0.9169 (m-70) REVERT: S 139 ASP cc_start: 0.9239 (m-30) cc_final: 0.8978 (m-30) REVERT: T 9 GLU cc_start: 0.9724 (tp30) cc_final: 0.9484 (tp30) REVERT: T 23 ASN cc_start: 0.9613 (m-40) cc_final: 0.9153 (t0) REVERT: T 26 PHE cc_start: 0.9495 (t80) cc_final: 0.9025 (t80) REVERT: T 27 LEU cc_start: 0.9296 (mt) cc_final: 0.8593 (mt) REVERT: T 32 GLN cc_start: 0.9296 (pt0) cc_final: 0.8995 (pt0) REVERT: T 35 LYS cc_start: 0.9632 (tptp) cc_final: 0.9252 (tptp) REVERT: T 39 LYS cc_start: 0.9784 (mtmm) cc_final: 0.9510 (mtmm) REVERT: T 52 MET cc_start: 0.9320 (mtp) cc_final: 0.8612 (ttp) REVERT: T 102 ARG cc_start: 0.8524 (mtt180) cc_final: 0.8291 (mtp85) REVERT: T 108 MET cc_start: 0.9341 (tpt) cc_final: 0.9087 (tpt) REVERT: T 109 ARG cc_start: 0.9497 (mtp85) cc_final: 0.9159 (tpm170) REVERT: T 120 PHE cc_start: 0.9427 (m-10) cc_final: 0.9193 (m-10) REVERT: T 129 HIS cc_start: 0.9648 (m90) cc_final: 0.9319 (m90) REVERT: T 130 HIS cc_start: 0.9412 (t70) cc_final: 0.8997 (t70) REVERT: U 24 GLN cc_start: 0.9650 (tt0) cc_final: 0.9202 (tp-100) REVERT: U 26 PHE cc_start: 0.9429 (t80) cc_final: 0.8941 (t80) REVERT: U 27 LEU cc_start: 0.9508 (tp) cc_final: 0.8993 (mt) REVERT: U 73 ARG cc_start: 0.9344 (mtm110) cc_final: 0.9080 (ptm-80) REVERT: U 102 ARG cc_start: 0.8311 (mtt180) cc_final: 0.7993 (mtp85) REVERT: U 120 PHE cc_start: 0.9370 (m-80) cc_final: 0.9013 (m-80) REVERT: U 129 HIS cc_start: 0.9700 (m90) cc_final: 0.9394 (m90) REVERT: U 139 ASP cc_start: 0.9394 (m-30) cc_final: 0.8925 (p0) REVERT: V 1 MET cc_start: 0.9192 (mmp) cc_final: 0.8118 (tpp) REVERT: V 23 ASN cc_start: 0.9742 (m-40) cc_final: 0.9498 (t0) REVERT: V 26 PHE cc_start: 0.9422 (t80) cc_final: 0.8892 (t80) REVERT: V 27 LEU cc_start: 0.9453 (mt) cc_final: 0.8846 (mt) REVERT: V 33 ASP cc_start: 0.8671 (p0) cc_final: 0.8452 (p0) REVERT: V 71 TYR cc_start: 0.8708 (m-80) cc_final: 0.7791 (m-80) REVERT: V 75 PHE cc_start: 0.9302 (m-10) cc_final: 0.8788 (m-80) REVERT: V 120 PHE cc_start: 0.9303 (m-10) cc_final: 0.9102 (m-10) REVERT: V 139 ASP cc_start: 0.9197 (m-30) cc_final: 0.8901 (m-30) REVERT: W 23 ASN cc_start: 0.9675 (m-40) cc_final: 0.9386 (t0) REVERT: W 26 PHE cc_start: 0.9034 (t80) cc_final: 0.8655 (t80) REVERT: W 32 GLN cc_start: 0.9249 (pt0) cc_final: 0.8983 (pt0) REVERT: W 35 LYS cc_start: 0.9749 (mtpp) cc_final: 0.9506 (mmmm) REVERT: W 49 PHE cc_start: 0.9656 (m-80) cc_final: 0.9429 (m-80) REVERT: W 52 MET cc_start: 0.9483 (mtp) cc_final: 0.8845 (ttm) REVERT: W 56 GLU cc_start: 0.9653 (tt0) cc_final: 0.9307 (tp30) REVERT: W 60 ASP cc_start: 0.9564 (m-30) cc_final: 0.9353 (m-30) REVERT: W 102 ARG cc_start: 0.8287 (mtt180) cc_final: 0.7964 (mtp85) REVERT: W 120 PHE cc_start: 0.9423 (m-80) cc_final: 0.8804 (m-10) REVERT: W 155 GLU cc_start: 0.8943 (tp30) cc_final: 0.8691 (mm-30) REVERT: X 26 PHE cc_start: 0.9518 (t80) cc_final: 0.9055 (t80) REVERT: X 27 LEU cc_start: 0.9297 (mt) cc_final: 0.9000 (mt) REVERT: X 32 GLN cc_start: 0.9394 (pm20) cc_final: 0.8856 (pm20) REVERT: X 50 ASP cc_start: 0.9650 (t0) cc_final: 0.9385 (t0) REVERT: X 60 ASP cc_start: 0.9830 (p0) cc_final: 0.9557 (p0) REVERT: X 102 ARG cc_start: 0.8255 (mtt180) cc_final: 0.8012 (mtp85) REVERT: X 109 ARG cc_start: 0.9668 (ttm-80) cc_final: 0.9198 (tpm170) REVERT: X 129 HIS cc_start: 0.9531 (m90) cc_final: 0.9249 (m90) outliers start: 11 outliers final: 3 residues processed: 1501 average time/residue: 0.2292 time to fit residues: 515.5096 Evaluate side-chains 1160 residues out of total 3358 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 3 poor density : 1157 time to evaluate : 1.231 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 360 random chunks: chunk 349 optimal weight: 6.9990 chunk 289 optimal weight: 9.9990 chunk 212 optimal weight: 0.9990 chunk 278 optimal weight: 0.0370 chunk 127 optimal weight: 5.9990 chunk 334 optimal weight: 4.9990 chunk 335 optimal weight: 9.9990 chunk 247 optimal weight: 0.6980 chunk 310 optimal weight: 3.9990 chunk 16 optimal weight: 10.0000 chunk 206 optimal weight: 9.9990 overall best weight: 2.1464 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 34 HIS A 130 HIS B 130 HIS B 156 GLN ** C 14 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 156 GLN ** D 23 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 156 GLN E 34 HIS E 130 HIS E 156 GLN ** H 28 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** H 130 HIS ** I 156 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 14 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 156 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 130 HIS L 156 GLN M 34 HIS M 130 HIS N 34 HIS O 34 HIS ** P 156 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 23 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 34 HIS Q 156 GLN S 23 ASN S 24 GLN S 34 HIS S 156 GLN ** T 32 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 34 HIS ** U 70 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** U 156 GLN V 24 GLN V 28 HIS ** V 156 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 34 HIS W 130 HIS ** X 14 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** X 23 ASN X 34 HIS X 130 HIS X 156 GLN Total number of N/Q/H flips: 32 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3408 r_free = 0.3408 target = 0.071314 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 34)----------------| | r_work = 0.3027 r_free = 0.3027 target = 0.050214 restraints weight = 137470.857| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 31)----------------| | r_work = 0.3060 r_free = 0.3060 target = 0.052021 restraints weight = 106447.581| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 28)----------------| | r_work = 0.3086 r_free = 0.3086 target = 0.053445 restraints weight = 87205.536| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 28)----------------| | r_work = 0.3108 r_free = 0.3108 target = 0.054629 restraints weight = 74336.543| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 32)----------------| | r_work = 0.3125 r_free = 0.3125 target = 0.055575 restraints weight = 65106.846| |-----------------------------------------------------------------------------| r_work (final): 0.3135 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8631 moved from start: 0.6645 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.212 32100 Z= 0.145 Angle : 0.792 35.117 43500 Z= 0.365 Chirality : 0.040 0.211 4829 Planarity : 0.003 0.042 5615 Dihedral : 7.865 88.782 4222 Min Nonbonded Distance : 2.156 Molprobity Statistics. All-atom Clashscore : 13.66 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.82 % Favored : 98.18 % Rotamer: Outliers : 0.15 % Allowed : 2.35 % Favored : 97.50 % 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: -0.58 (0.13), residues: 3742 helix: 0.14 (0.09), residues: 3087 sheet: None (None), residues: 0 loop : -2.50 (0.19), residues: 655 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.008 0.001 ARG T 53 TYR 0.025 0.001 TYR P 71 PHE 0.038 0.002 PHE X 120 TRP 0.007 0.001 TRP X 37 HIS 0.020 0.001 HIS A 130 Details of bonding type rmsd covalent geometry : bond 0.00356 (32072) covalent geometry : angle 0.79245 (43500) hydrogen bonds : bond 0.04108 ( 1930) hydrogen bonds : angle 4.79081 ( 5790) Misc. bond : bond 0.00421 ( 28) *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7484 Ramachandran restraints generated. 3742 Oldfield, 0 Emsley, 3742 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7484 Ramachandran restraints generated. 3742 Oldfield, 0 Emsley, 3742 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1526 residues out of total 3358 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 5 poor density : 1521 time to evaluate : 1.233 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 1 MET cc_start: 0.9049 (mpp) cc_final: 0.8525 (mpp) REVERT: A 23 ASN cc_start: 0.9829 (m-40) cc_final: 0.9431 (m110) REVERT: A 26 PHE cc_start: 0.9456 (t80) cc_final: 0.8944 (t80) REVERT: A 27 LEU cc_start: 0.9202 (mt) cc_final: 0.8806 (mp) REVERT: A 75 PHE cc_start: 0.9120 (m-10) cc_final: 0.8510 (m-80) REVERT: A 111 LYS cc_start: 0.9272 (mmpt) cc_final: 0.8940 (mmmt) REVERT: A 130 HIS cc_start: 0.9050 (m90) cc_final: 0.8839 (m90) REVERT: A 139 ASP cc_start: 0.9247 (m-30) cc_final: 0.9020 (m-30) REVERT: B 1 MET cc_start: 0.8827 (mpp) cc_final: 0.8250 (tmm) REVERT: B 2 GLN cc_start: 0.9526 (mt0) cc_final: 0.9188 (pm20) REVERT: B 23 ASN cc_start: 0.9675 (m-40) cc_final: 0.9283 (t0) REVERT: B 26 PHE cc_start: 0.9382 (t80) cc_final: 0.8758 (t80) REVERT: B 27 LEU cc_start: 0.9213 (mt) cc_final: 0.8719 (mt) REVERT: B 49 PHE cc_start: 0.9729 (m-80) cc_final: 0.9499 (m-80) REVERT: B 56 GLU cc_start: 0.9702 (tt0) cc_final: 0.9361 (tp30) REVERT: B 73 ARG cc_start: 0.9103 (mtm110) cc_final: 0.8856 (mtm110) REVERT: B 100 ARG cc_start: 0.9582 (mtp-110) cc_final: 0.9166 (ptm160) REVERT: B 127 GLU cc_start: 0.9508 (mm-30) cc_final: 0.9185 (mm-30) REVERT: B 129 HIS cc_start: 0.9488 (m90) cc_final: 0.9150 (m90) REVERT: B 156 GLN cc_start: 0.9179 (tm130) cc_final: 0.8864 (tm-30) REVERT: C 1 MET cc_start: 0.9114 (mmp) cc_final: 0.8825 (mmp) REVERT: C 23 ASN cc_start: 0.9740 (m-40) cc_final: 0.9126 (p0) REVERT: C 26 PHE cc_start: 0.9462 (t80) cc_final: 0.8996 (t80) REVERT: C 27 LEU cc_start: 0.9430 (mt) cc_final: 0.8920 (mt) REVERT: C 33 ASP cc_start: 0.8735 (p0) cc_final: 0.8514 (p0) REVERT: C 86 MET cc_start: 0.9871 (ptp) cc_final: 0.9606 (ptp) REVERT: C 108 MET cc_start: 0.9529 (mtp) cc_final: 0.9305 (mtp) REVERT: C 120 PHE cc_start: 0.8965 (m-80) cc_final: 0.8530 (m-80) REVERT: C 123 ILE cc_start: 0.9503 (tt) cc_final: 0.9274 (tt) REVERT: C 130 HIS cc_start: 0.9419 (t70) cc_final: 0.8995 (t70) REVERT: C 139 ASP cc_start: 0.9131 (m-30) cc_final: 0.8886 (m-30) REVERT: D 1 MET cc_start: 0.8522 (mmp) cc_final: 0.8181 (tmm) REVERT: D 2 GLN cc_start: 0.9562 (mt0) cc_final: 0.9340 (pm20) REVERT: D 49 PHE cc_start: 0.9713 (m-80) cc_final: 0.9399 (m-80) REVERT: D 52 MET cc_start: 0.8853 (mtp) cc_final: 0.7912 (ttm) REVERT: D 86 MET cc_start: 0.9563 (pmm) cc_final: 0.9233 (pmm) REVERT: D 111 LYS cc_start: 0.9434 (mmpt) cc_final: 0.9183 (mmmt) REVERT: D 120 PHE cc_start: 0.9407 (m-80) cc_final: 0.8986 (m-10) REVERT: D 129 HIS cc_start: 0.9628 (m90) cc_final: 0.9396 (m170) REVERT: D 139 ASP cc_start: 0.9261 (m-30) cc_final: 0.8891 (m-30) REVERT: F 9 GLU cc_start: 0.9669 (tp30) cc_final: 0.9462 (tp30) REVERT: F 19 LEU cc_start: 0.9788 (mt) cc_final: 0.9569 (mt) REVERT: F 26 PHE cc_start: 0.9411 (t80) cc_final: 0.9164 (t80) REVERT: F 33 ASP cc_start: 0.9096 (p0) cc_final: 0.8877 (p0) REVERT: F 71 TYR cc_start: 0.9249 (m-10) cc_final: 0.8787 (m-80) REVERT: F 120 PHE cc_start: 0.9233 (m-80) cc_final: 0.8896 (m-80) REVERT: F 129 HIS cc_start: 0.9688 (m-70) cc_final: 0.9397 (m-70) REVERT: F 139 ASP cc_start: 0.9242 (m-30) cc_final: 0.9017 (m-30) REVERT: E 23 ASN cc_start: 0.9656 (m-40) cc_final: 0.9350 (t0) REVERT: E 26 PHE cc_start: 0.9449 (t80) cc_final: 0.9012 (t80) REVERT: E 49 PHE cc_start: 0.9796 (m-10) cc_final: 0.9560 (m-80) REVERT: E 52 MET cc_start: 0.9295 (mtm) cc_final: 0.8793 (mtt) REVERT: E 86 MET cc_start: 0.9575 (pmm) cc_final: 0.9337 (pmm) REVERT: E 102 ARG cc_start: 0.8336 (mtt180) cc_final: 0.8047 (mtp85) REVERT: E 120 PHE cc_start: 0.9401 (m-10) cc_final: 0.9126 (m-10) REVERT: E 129 HIS cc_start: 0.9557 (m90) cc_final: 0.9235 (m90) REVERT: G 2 GLN cc_start: 0.9587 (mt0) cc_final: 0.9205 (pm20) REVERT: G 9 GLU cc_start: 0.9675 (tp30) cc_final: 0.9431 (pt0) REVERT: G 23 ASN cc_start: 0.9720 (m-40) cc_final: 0.9395 (m-40) REVERT: G 26 PHE cc_start: 0.9324 (t80) cc_final: 0.8818 (t80) REVERT: G 27 LEU cc_start: 0.9135 (mt) cc_final: 0.8574 (mt) REVERT: G 32 GLN cc_start: 0.9399 (pt0) cc_final: 0.9019 (pt0) REVERT: G 52 MET cc_start: 0.9234 (mtm) cc_final: 0.9026 (mtm) REVERT: G 56 GLU cc_start: 0.9711 (tt0) cc_final: 0.9335 (tp30) REVERT: G 60 ASP cc_start: 0.9644 (m-30) cc_final: 0.9206 (m-30) REVERT: G 71 TYR cc_start: 0.9092 (m-80) cc_final: 0.8857 (m-80) REVERT: G 75 PHE cc_start: 0.9131 (m-10) cc_final: 0.8526 (m-80) REVERT: G 120 PHE cc_start: 0.9348 (m-10) cc_final: 0.9035 (m-10) REVERT: G 129 HIS cc_start: 0.9398 (m90) cc_final: 0.9149 (m-70) REVERT: H 19 LEU cc_start: 0.9733 (mt) cc_final: 0.9528 (mt) REVERT: H 23 ASN cc_start: 0.9728 (m-40) cc_final: 0.9371 (t0) REVERT: H 26 PHE cc_start: 0.9455 (t80) cc_final: 0.9006 (t80) REVERT: H 27 LEU cc_start: 0.9293 (mt) cc_final: 0.9084 (mt) REVERT: H 52 MET cc_start: 0.8664 (mtt) cc_final: 0.8358 (mtt) REVERT: H 72 GLN cc_start: 0.9500 (pm20) cc_final: 0.9235 (pm20) REVERT: H 86 MET cc_start: 0.9554 (pmm) cc_final: 0.9309 (pmm) REVERT: H 123 ILE cc_start: 0.9437 (tt) cc_final: 0.8587 (tt) REVERT: H 129 HIS cc_start: 0.9455 (m90) cc_final: 0.9176 (m90) REVERT: I 1 MET cc_start: 0.9106 (mpp) cc_final: 0.8698 (mpp) REVERT: I 9 GLU cc_start: 0.9673 (tp30) cc_final: 0.9429 (tp30) REVERT: I 23 ASN cc_start: 0.9598 (m-40) cc_final: 0.9157 (t0) REVERT: I 26 PHE cc_start: 0.9514 (t80) cc_final: 0.9125 (t80) REVERT: I 27 LEU cc_start: 0.9340 (mt) cc_final: 0.8863 (mt) REVERT: I 49 PHE cc_start: 0.9811 (m-80) cc_final: 0.9457 (m-80) REVERT: I 52 MET cc_start: 0.9506 (mtm) cc_final: 0.9140 (mtt) REVERT: I 100 ARG cc_start: 0.9344 (mmt-90) cc_final: 0.8985 (mmm160) REVERT: I 111 LYS cc_start: 0.9150 (mmpt) cc_final: 0.8863 (mmmt) REVERT: I 120 PHE cc_start: 0.9228 (m-80) cc_final: 0.8883 (m-80) REVERT: I 129 HIS cc_start: 0.9622 (m90) cc_final: 0.9249 (m-70) REVERT: J 86 MET cc_start: 0.9722 (ptt) cc_final: 0.9395 (ptt) REVERT: J 130 HIS cc_start: 0.9374 (t-90) cc_final: 0.8962 (t-170) REVERT: J 156 GLN cc_start: 0.7144 (pt0) cc_final: 0.6931 (pt0) REVERT: K 1 MET cc_start: 0.9258 (mpp) cc_final: 0.8630 (mpp) REVERT: K 23 ASN cc_start: 0.9784 (m-40) cc_final: 0.9485 (t0) REVERT: K 26 PHE cc_start: 0.9243 (t80) cc_final: 0.8738 (t80) REVERT: K 73 ARG cc_start: 0.8234 (ptm-80) cc_final: 0.7732 (ptm-80) REVERT: K 75 PHE cc_start: 0.9092 (m-10) cc_final: 0.8584 (m-80) REVERT: K 86 MET cc_start: 0.9795 (ptp) cc_final: 0.9447 (ptp) REVERT: K 111 LYS cc_start: 0.9306 (mmpt) cc_final: 0.9002 (mmmt) REVERT: K 120 PHE cc_start: 0.9182 (m-80) cc_final: 0.8764 (m-80) REVERT: K 129 HIS cc_start: 0.9686 (m90) cc_final: 0.9356 (m-70) REVERT: L 23 ASN cc_start: 0.9614 (m-40) cc_final: 0.9203 (m-40) REVERT: L 26 PHE cc_start: 0.9411 (t80) cc_final: 0.8899 (t80) REVERT: L 27 LEU cc_start: 0.9449 (mt) cc_final: 0.8980 (mt) REVERT: L 34 HIS cc_start: 0.9237 (t70) cc_final: 0.8869 (t70) REVERT: L 52 MET cc_start: 0.9625 (mtp) cc_final: 0.8996 (mtp) REVERT: L 53 ARG cc_start: 0.9190 (ttp-110) cc_final: 0.8969 (ptp-110) REVERT: L 75 PHE cc_start: 0.8988 (m-10) cc_final: 0.8448 (m-80) REVERT: L 120 PHE cc_start: 0.9194 (m-80) cc_final: 0.8913 (m-80) REVERT: L 139 ASP cc_start: 0.9147 (m-30) cc_final: 0.8916 (m-30) REVERT: L 150 LEU cc_start: 0.9814 (tp) cc_final: 0.9586 (tp) REVERT: L 156 GLN cc_start: 0.7742 (pt0) cc_final: 0.7425 (pt0) REVERT: M 1 MET cc_start: 0.8774 (mmm) cc_final: 0.8101 (tmm) REVERT: M 2 GLN cc_start: 0.9485 (mt0) cc_final: 0.8830 (pp30) REVERT: M 26 PHE cc_start: 0.9433 (t80) cc_final: 0.9119 (t80) REVERT: M 49 PHE cc_start: 0.9744 (m-80) cc_final: 0.9346 (m-80) REVERT: M 111 LYS cc_start: 0.9293 (mmpt) cc_final: 0.9031 (mmmt) REVERT: M 120 PHE cc_start: 0.9419 (m-80) cc_final: 0.9038 (m-10) REVERT: M 123 ILE cc_start: 0.9289 (tt) cc_final: 0.8745 (tt) REVERT: M 130 HIS cc_start: 0.9245 (t-90) cc_final: 0.8732 (t-90) REVERT: M 139 ASP cc_start: 0.9421 (m-30) cc_final: 0.9142 (m-30) REVERT: M 150 LEU cc_start: 0.9831 (mt) cc_final: 0.9506 (tp) REVERT: N 2 GLN cc_start: 0.9508 (mt0) cc_final: 0.9213 (pm20) REVERT: N 23 ASN cc_start: 0.9561 (m-40) cc_final: 0.9322 (m-40) REVERT: N 26 PHE cc_start: 0.9363 (t80) cc_final: 0.8919 (t80) REVERT: N 86 MET cc_start: 0.9524 (pmm) cc_final: 0.9315 (pmm) REVERT: N 108 MET cc_start: 0.9042 (ptt) cc_final: 0.8482 (ppp) REVERT: N 129 HIS cc_start: 0.9658 (m-70) cc_final: 0.9291 (m90) REVERT: N 139 ASP cc_start: 0.9301 (m-30) cc_final: 0.8996 (m-30) REVERT: N 155 GLU cc_start: 0.8430 (tm-30) cc_final: 0.8084 (tm-30) REVERT: O 1 MET cc_start: 0.8989 (mpp) cc_final: 0.8534 (mpp) REVERT: O 26 PHE cc_start: 0.9443 (t80) cc_final: 0.9127 (t80) REVERT: O 98 ILE cc_start: 0.9378 (mm) cc_final: 0.9167 (mm) REVERT: O 102 ARG cc_start: 0.8692 (mtt180) cc_final: 0.7880 (mtt180) REVERT: O 108 MET cc_start: 0.9512 (ptp) cc_final: 0.9276 (ptt) REVERT: O 109 ARG cc_start: 0.8885 (mtt180) cc_final: 0.8683 (ttt180) REVERT: O 120 PHE cc_start: 0.9023 (m-80) cc_final: 0.8718 (m-80) REVERT: O 130 HIS cc_start: 0.9447 (t-90) cc_final: 0.8979 (t-170) REVERT: O 156 GLN cc_start: 0.8039 (pp30) cc_final: 0.7698 (pp30) REVERT: P 23 ASN cc_start: 0.9848 (m-40) cc_final: 0.9455 (t0) REVERT: P 26 PHE cc_start: 0.9336 (t80) cc_final: 0.8624 (t80) REVERT: P 27 LEU cc_start: 0.9417 (mt) cc_final: 0.8893 (mt) REVERT: P 32 GLN cc_start: 0.9579 (pm20) cc_final: 0.9074 (pm20) REVERT: P 35 LYS cc_start: 0.9837 (mmtt) cc_final: 0.9613 (mmmm) REVERT: P 56 GLU cc_start: 0.9665 (tt0) cc_final: 0.9264 (tp30) REVERT: P 86 MET cc_start: 0.9430 (pmm) cc_final: 0.9203 (pmm) REVERT: P 120 PHE cc_start: 0.9375 (m-80) cc_final: 0.9017 (m-80) REVERT: P 129 HIS cc_start: 0.9643 (m90) cc_final: 0.9404 (m90) REVERT: P 130 HIS cc_start: 0.9271 (t70) cc_final: 0.8818 (t70) REVERT: P 139 ASP cc_start: 0.9125 (m-30) cc_final: 0.8867 (m-30) REVERT: Q 26 PHE cc_start: 0.9330 (t80) cc_final: 0.8819 (t80) REVERT: Q 102 ARG cc_start: 0.8396 (mtt180) cc_final: 0.8032 (mtp85) REVERT: Q 111 LYS cc_start: 0.9416 (mmpt) cc_final: 0.9128 (mmmt) REVERT: Q 120 PHE cc_start: 0.9231 (m-10) cc_final: 0.8974 (m-10) REVERT: Q 129 HIS cc_start: 0.9714 (m90) cc_final: 0.9472 (m-70) REVERT: Q 139 ASP cc_start: 0.9242 (m-30) cc_final: 0.8972 (m-30) REVERT: R 1 MET cc_start: 0.8841 (mpp) cc_final: 0.8534 (mpp) REVERT: R 2 GLN cc_start: 0.9561 (mt0) cc_final: 0.9168 (pp30) REVERT: R 24 GLN cc_start: 0.9525 (tt0) cc_final: 0.9073 (tp-100) REVERT: R 49 PHE cc_start: 0.9749 (m-80) cc_final: 0.9432 (m-80) REVERT: R 56 GLU cc_start: 0.9631 (tt0) cc_final: 0.9340 (tp30) REVERT: R 120 PHE cc_start: 0.9245 (m-80) cc_final: 0.9043 (m-80) REVERT: R 123 ILE cc_start: 0.9484 (mm) cc_final: 0.8931 (mm) REVERT: R 127 GLU cc_start: 0.9452 (mm-30) cc_final: 0.9175 (mm-30) REVERT: R 129 HIS cc_start: 0.9515 (m90) cc_final: 0.9249 (m90) REVERT: R 139 ASP cc_start: 0.9396 (m-30) cc_final: 0.9073 (m-30) REVERT: R 155 GLU cc_start: 0.8912 (tp30) cc_final: 0.8344 (tm-30) REVERT: S 27 LEU cc_start: 0.9163 (mt) cc_final: 0.8766 (mt) REVERT: S 53 ARG cc_start: 0.9291 (ptp-170) cc_final: 0.9031 (ptp-110) REVERT: S 75 PHE cc_start: 0.9082 (m-10) cc_final: 0.8440 (m-80) REVERT: S 98 ILE cc_start: 0.9031 (mm) cc_final: 0.8186 (mm) REVERT: S 109 ARG cc_start: 0.9606 (mtp-110) cc_final: 0.9228 (ptp-110) REVERT: S 120 PHE cc_start: 0.9175 (m-80) cc_final: 0.8589 (m-80) REVERT: S 129 HIS cc_start: 0.9449 (m90) cc_final: 0.9144 (m90) REVERT: S 130 HIS cc_start: 0.9172 (t70) cc_final: 0.8712 (t70) REVERT: S 137 GLN cc_start: 0.9679 (mm-40) cc_final: 0.9410 (tp-100) REVERT: S 139 ASP cc_start: 0.9207 (m-30) cc_final: 0.8943 (m-30) REVERT: T 9 GLU cc_start: 0.9696 (tp30) cc_final: 0.9444 (tp30) REVERT: T 23 ASN cc_start: 0.9657 (m-40) cc_final: 0.9236 (t0) REVERT: T 26 PHE cc_start: 0.9492 (t80) cc_final: 0.9047 (t80) REVERT: T 27 LEU cc_start: 0.9245 (mt) cc_final: 0.8545 (mt) REVERT: T 32 GLN cc_start: 0.9334 (pt0) cc_final: 0.9062 (pt0) REVERT: T 39 LYS cc_start: 0.9775 (mtmm) cc_final: 0.9509 (mtmm) REVERT: T 52 MET cc_start: 0.9111 (mtp) cc_final: 0.8496 (ttp) REVERT: T 56 GLU cc_start: 0.9466 (tt0) cc_final: 0.9254 (tp30) REVERT: T 60 ASP cc_start: 0.9883 (p0) cc_final: 0.9610 (p0) REVERT: T 102 ARG cc_start: 0.8457 (mtt180) cc_final: 0.8205 (mtp85) REVERT: T 109 ARG cc_start: 0.9481 (mtp85) cc_final: 0.9137 (tpm170) REVERT: T 129 HIS cc_start: 0.9648 (m90) cc_final: 0.9298 (m90) REVERT: T 130 HIS cc_start: 0.9340 (t70) cc_final: 0.8965 (t70) REVERT: U 24 GLN cc_start: 0.9661 (tt0) cc_final: 0.9233 (tp-100) REVERT: U 26 PHE cc_start: 0.9416 (t80) cc_final: 0.8879 (t80) REVERT: U 27 LEU cc_start: 0.9496 (tp) cc_final: 0.8997 (mt) REVERT: U 73 ARG cc_start: 0.9401 (mtm110) cc_final: 0.9059 (ptm-80) REVERT: U 102 ARG cc_start: 0.8352 (mtt180) cc_final: 0.8006 (mtp85) REVERT: U 120 PHE cc_start: 0.9382 (m-80) cc_final: 0.9042 (m-10) REVERT: U 129 HIS cc_start: 0.9693 (m90) cc_final: 0.9378 (m90) REVERT: U 139 ASP cc_start: 0.9384 (m-30) cc_final: 0.9114 (m-30) REVERT: V 23 ASN cc_start: 0.9732 (m-40) cc_final: 0.9490 (t0) REVERT: V 26 PHE cc_start: 0.9455 (t80) cc_final: 0.8911 (t80) REVERT: V 27 LEU cc_start: 0.9428 (mt) cc_final: 0.8826 (mt) REVERT: V 33 ASP cc_start: 0.8687 (p0) cc_final: 0.8455 (p0) REVERT: V 50 ASP cc_start: 0.9595 (t0) cc_final: 0.9354 (t70) REVERT: V 75 PHE cc_start: 0.9283 (m-10) cc_final: 0.8813 (m-80) REVERT: V 109 ARG cc_start: 0.9405 (mtm180) cc_final: 0.9156 (mtm110) REVERT: V 126 ASP cc_start: 0.9497 (m-30) cc_final: 0.9228 (m-30) REVERT: V 139 ASP cc_start: 0.9152 (m-30) cc_final: 0.8816 (m-30) REVERT: W 23 ASN cc_start: 0.9674 (m-40) cc_final: 0.9426 (t0) REVERT: W 26 PHE cc_start: 0.9021 (t80) cc_final: 0.8669 (t80) REVERT: W 32 GLN cc_start: 0.9260 (pt0) cc_final: 0.8859 (pt0) REVERT: W 49 PHE cc_start: 0.9655 (m-80) cc_final: 0.9437 (m-80) REVERT: W 52 MET cc_start: 0.9492 (mtp) cc_final: 0.8952 (ttp) REVERT: W 56 GLU cc_start: 0.9609 (tt0) cc_final: 0.9244 (tp30) REVERT: W 60 ASP cc_start: 0.9531 (m-30) cc_final: 0.9305 (m-30) REVERT: W 120 PHE cc_start: 0.9409 (m-80) cc_final: 0.9037 (m-80) REVERT: W 130 HIS cc_start: 0.9724 (t-90) cc_final: 0.9483 (t-90) REVERT: W 155 GLU cc_start: 0.8723 (tp30) cc_final: 0.7976 (tm-30) REVERT: X 16 THR cc_start: 0.8857 (m) cc_final: 0.8621 (m) REVERT: X 26 PHE cc_start: 0.9451 (t80) cc_final: 0.8997 (t80) REVERT: X 27 LEU cc_start: 0.9263 (mt) cc_final: 0.8924 (mt) REVERT: X 32 GLN cc_start: 0.9112 (pm20) cc_final: 0.8589 (pm20) REVERT: X 102 ARG cc_start: 0.8221 (mtt180) cc_final: 0.7932 (mtp85) REVERT: X 129 HIS cc_start: 0.9546 (m90) cc_final: 0.9211 (m90) outliers start: 5 outliers final: 1 residues processed: 1522 average time/residue: 0.2315 time to fit residues: 527.4367 Evaluate side-chains 1196 residues out of total 3358 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 1 poor density : 1195 time to evaluate : 1.120 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 360 random chunks: chunk 45 optimal weight: 20.0000 chunk 14 optimal weight: 2.9990 chunk 320 optimal weight: 5.9990 chunk 298 optimal weight: 1.9990 chunk 357 optimal weight: 6.9990 chunk 349 optimal weight: 2.9990 chunk 355 optimal weight: 0.8980 chunk 80 optimal weight: 5.9990 chunk 146 optimal weight: 10.0000 chunk 25 optimal weight: 3.9990 chunk 29 optimal weight: 3.9990 overall best weight: 2.5788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 34 HIS B 70 ASN C 156 GLN ** D 23 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 24 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 156 GLN ** E 24 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 34 HIS E 76 HIS E 156 GLN G 130 HIS ** H 28 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 24 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 130 HIS ** I 156 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 14 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 34 HIS ** J 156 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 130 HIS L 156 GLN M 34 HIS M 156 GLN N 34 HIS O 34 HIS P 156 GLN Q 34 HIS ** Q 72 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 156 GLN R 130 HIS S 23 ASN S 24 GLN S 34 HIS S 156 GLN ** T 32 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 34 HIS ** U 70 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** U 156 GLN ** V 14 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 130 HIS ** W 24 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 28 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** W 34 HIS ** X 14 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 28 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** X 34 HIS ** X 156 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 29 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3409 r_free = 0.3409 target = 0.070762 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 34)----------------| | r_work = 0.3025 r_free = 0.3025 target = 0.049987 restraints weight = 139081.390| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 30)----------------| | r_work = 0.3057 r_free = 0.3057 target = 0.051735 restraints weight = 108627.557| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 27)----------------| | r_work = 0.3083 r_free = 0.3083 target = 0.053164 restraints weight = 89559.614| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 31)----------------| | r_work = 0.3107 r_free = 0.3107 target = 0.054376 restraints weight = 76447.288| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 33)----------------| | r_work = 0.3124 r_free = 0.3124 target = 0.055301 restraints weight = 66803.026| |-----------------------------------------------------------------------------| r_work (final): 0.3120 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8652 moved from start: 0.6896 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.104 32100 Z= 0.147 Angle : 0.777 26.971 43500 Z= 0.374 Chirality : 0.041 0.217 4829 Planarity : 0.004 0.049 5615 Dihedral : 7.865 89.107 4222 Min Nonbonded Distance : 2.215 Molprobity Statistics. All-atom Clashscore : 14.38 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.74 % Favored : 98.26 % Rotamer: Outliers : 0.21 % Allowed : 1.93 % Favored : 97.86 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z 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: -0.57 (0.13), residues: 3742 helix: 0.12 (0.09), residues: 3069 sheet: None (None), residues: 0 loop : -2.26 (0.21), residues: 673 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.019 0.001 ARG Q 53 TYR 0.023 0.002 TYR P 71 PHE 0.042 0.002 PHE E 10 TRP 0.006 0.001 TRP T 37 HIS 0.009 0.001 HIS R 130 Details of bonding type rmsd covalent geometry : bond 0.00342 (32072) covalent geometry : angle 0.77667 (43500) hydrogen bonds : bond 0.04088 ( 1930) hydrogen bonds : angle 4.85383 ( 5790) Misc. bond : bond 0.00300 ( 28) *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7484 Ramachandran restraints generated. 3742 Oldfield, 0 Emsley, 3742 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7484 Ramachandran restraints generated. 3742 Oldfield, 0 Emsley, 3742 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1503 residues out of total 3358 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 7 poor density : 1496 time to evaluate : 0.922 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 1 MET cc_start: 0.9062 (mpp) cc_final: 0.8595 (mpp) REVERT: A 23 ASN cc_start: 0.9765 (m-40) cc_final: 0.9484 (m-40) REVERT: A 26 PHE cc_start: 0.9423 (t80) cc_final: 0.8905 (t80) REVERT: A 75 PHE cc_start: 0.9083 (m-10) cc_final: 0.8472 (m-80) REVERT: A 120 PHE cc_start: 0.9255 (m-80) cc_final: 0.8905 (m-10) REVERT: A 139 ASP cc_start: 0.9272 (m-30) cc_final: 0.8930 (m-30) REVERT: B 1 MET cc_start: 0.8705 (mpp) cc_final: 0.8225 (tmm) REVERT: B 2 GLN cc_start: 0.9487 (mt0) cc_final: 0.9180 (pm20) REVERT: B 23 ASN cc_start: 0.9669 (m-40) cc_final: 0.9310 (t0) REVERT: B 26 PHE cc_start: 0.9364 (t80) cc_final: 0.8750 (t80) REVERT: B 27 LEU cc_start: 0.9236 (mt) cc_final: 0.8738 (mt) REVERT: B 43 TYR cc_start: 0.8962 (m-80) cc_final: 0.8731 (m-80) REVERT: B 49 PHE cc_start: 0.9739 (m-80) cc_final: 0.9479 (m-80) REVERT: B 56 GLU cc_start: 0.9695 (tt0) cc_final: 0.9349 (tp30) REVERT: B 86 MET cc_start: 0.9724 (ptt) cc_final: 0.9364 (ptt) REVERT: B 100 ARG cc_start: 0.9532 (mtp-110) cc_final: 0.9145 (ptm160) REVERT: B 127 GLU cc_start: 0.9540 (mm-30) cc_final: 0.9232 (mm-30) REVERT: B 129 HIS cc_start: 0.9505 (m90) cc_final: 0.9187 (m90) REVERT: C 1 MET cc_start: 0.9126 (mmp) cc_final: 0.8814 (mmp) REVERT: C 23 ASN cc_start: 0.9734 (m-40) cc_final: 0.9101 (p0) REVERT: C 26 PHE cc_start: 0.9443 (t80) cc_final: 0.8990 (t80) REVERT: C 27 LEU cc_start: 0.9445 (mt) cc_final: 0.8941 (mt) REVERT: C 33 ASP cc_start: 0.8729 (p0) cc_final: 0.8508 (p0) REVERT: C 71 TYR cc_start: 0.9108 (m-80) cc_final: 0.8746 (m-10) REVERT: C 86 MET cc_start: 0.9871 (ptp) cc_final: 0.9614 (ptp) REVERT: C 108 MET cc_start: 0.9536 (mtp) cc_final: 0.9242 (mtp) REVERT: C 120 PHE cc_start: 0.8944 (m-80) cc_final: 0.8539 (m-80) REVERT: C 123 ILE cc_start: 0.9448 (tt) cc_final: 0.9246 (tt) REVERT: C 130 HIS cc_start: 0.9405 (t70) cc_final: 0.8981 (t70) REVERT: C 139 ASP cc_start: 0.9099 (m-30) cc_final: 0.8871 (m-30) REVERT: D 1 MET cc_start: 0.8512 (mmp) cc_final: 0.8170 (tmm) REVERT: D 27 LEU cc_start: 0.9295 (mt) cc_final: 0.9034 (mp) REVERT: D 49 PHE cc_start: 0.9723 (m-80) cc_final: 0.9331 (m-80) REVERT: D 52 MET cc_start: 0.8881 (mtp) cc_final: 0.7790 (ttm) REVERT: D 111 LYS cc_start: 0.9434 (mmpt) cc_final: 0.9162 (mmmt) REVERT: D 120 PHE cc_start: 0.9437 (m-80) cc_final: 0.9036 (m-10) REVERT: D 129 HIS cc_start: 0.9615 (m90) cc_final: 0.9354 (m170) REVERT: D 139 ASP cc_start: 0.9231 (m-30) cc_final: 0.8862 (m-30) REVERT: F 12 ASN cc_start: 0.9450 (m110) cc_final: 0.9168 (p0) REVERT: F 33 ASP cc_start: 0.9108 (p0) cc_final: 0.8891 (p0) REVERT: F 71 TYR cc_start: 0.9236 (m-10) cc_final: 0.8828 (m-80) REVERT: F 120 PHE cc_start: 0.9237 (m-80) cc_final: 0.8988 (m-80) REVERT: F 123 ILE cc_start: 0.9506 (mm) cc_final: 0.9225 (tp) REVERT: F 129 HIS cc_start: 0.9703 (m-70) cc_final: 0.9393 (m-70) REVERT: F 139 ASP cc_start: 0.9236 (m-30) cc_final: 0.9007 (m-30) REVERT: E 10 PHE cc_start: 0.9535 (m-80) cc_final: 0.9091 (m-80) REVERT: E 23 ASN cc_start: 0.9652 (m-40) cc_final: 0.9345 (t0) REVERT: E 26 PHE cc_start: 0.9440 (t80) cc_final: 0.9028 (t80) REVERT: E 49 PHE cc_start: 0.9794 (m-10) cc_final: 0.9545 (m-80) REVERT: E 52 MET cc_start: 0.9306 (mtm) cc_final: 0.8780 (mtt) REVERT: E 86 MET cc_start: 0.9555 (pmm) cc_final: 0.9323 (pmm) REVERT: E 100 ARG cc_start: 0.9454 (mmm160) cc_final: 0.9247 (mmm-85) REVERT: E 129 HIS cc_start: 0.9541 (m90) cc_final: 0.9202 (m90) REVERT: E 130 HIS cc_start: 0.9382 (t70) cc_final: 0.9000 (t70) REVERT: G 2 GLN cc_start: 0.9507 (mt0) cc_final: 0.9144 (pm20) REVERT: G 9 GLU cc_start: 0.9661 (tp30) cc_final: 0.9222 (tp30) REVERT: G 13 GLU cc_start: 0.9751 (tp30) cc_final: 0.9364 (mm-30) REVERT: G 19 LEU cc_start: 0.9733 (mt) cc_final: 0.9517 (mt) REVERT: G 23 ASN cc_start: 0.9711 (m-40) cc_final: 0.9384 (m-40) REVERT: G 26 PHE cc_start: 0.9305 (t80) cc_final: 0.8794 (t80) REVERT: G 27 LEU cc_start: 0.9115 (mt) cc_final: 0.8548 (mt) REVERT: G 32 GLN cc_start: 0.9447 (pt0) cc_final: 0.9064 (pt0) REVERT: G 49 PHE cc_start: 0.9748 (m-10) cc_final: 0.9498 (m-80) REVERT: G 52 MET cc_start: 0.9113 (mtm) cc_final: 0.8752 (mtm) REVERT: G 56 GLU cc_start: 0.9721 (tt0) cc_final: 0.9293 (tp30) REVERT: G 60 ASP cc_start: 0.9648 (m-30) cc_final: 0.9250 (m-30) REVERT: G 120 PHE cc_start: 0.9347 (m-10) cc_final: 0.9050 (m-10) REVERT: H 10 PHE cc_start: 0.9493 (m-80) cc_final: 0.9144 (m-80) REVERT: H 19 LEU cc_start: 0.9734 (mt) cc_final: 0.9527 (mt) REVERT: H 23 ASN cc_start: 0.9729 (m-40) cc_final: 0.9377 (t0) REVERT: H 26 PHE cc_start: 0.9407 (t80) cc_final: 0.8954 (t80) REVERT: H 27 LEU cc_start: 0.9259 (mt) cc_final: 0.8776 (mt) REVERT: H 52 MET cc_start: 0.8662 (mtt) cc_final: 0.8340 (mtt) REVERT: H 72 GLN cc_start: 0.9465 (pm20) cc_final: 0.9182 (pm20) REVERT: H 129 HIS cc_start: 0.9473 (m90) cc_final: 0.9182 (m90) REVERT: I 1 MET cc_start: 0.9056 (mpp) cc_final: 0.8443 (mpp) REVERT: I 9 GLU cc_start: 0.9650 (tp30) cc_final: 0.9411 (tp30) REVERT: I 23 ASN cc_start: 0.9594 (m-40) cc_final: 0.9132 (t0) REVERT: I 26 PHE cc_start: 0.9442 (t80) cc_final: 0.9031 (t80) REVERT: I 27 LEU cc_start: 0.9312 (mt) cc_final: 0.8837 (mt) REVERT: I 49 PHE cc_start: 0.9796 (m-80) cc_final: 0.9433 (m-80) REVERT: I 52 MET cc_start: 0.9460 (mtm) cc_final: 0.9036 (mtt) REVERT: I 100 ARG cc_start: 0.9312 (mmt-90) cc_final: 0.8922 (mmm160) REVERT: I 111 LYS cc_start: 0.9116 (mmpt) cc_final: 0.8835 (mmmt) REVERT: I 120 PHE cc_start: 0.9165 (m-80) cc_final: 0.8665 (m-80) REVERT: I 129 HIS cc_start: 0.9604 (m90) cc_final: 0.9212 (m-70) REVERT: J 86 MET cc_start: 0.9716 (ptt) cc_final: 0.9371 (ptt) REVERT: J 123 ILE cc_start: 0.9635 (pt) cc_final: 0.9344 (tt) REVERT: J 130 HIS cc_start: 0.9404 (t-90) cc_final: 0.8889 (t-90) REVERT: J 156 GLN cc_start: 0.7083 (pt0) cc_final: 0.6824 (pt0) REVERT: K 1 MET cc_start: 0.9233 (mpp) cc_final: 0.8658 (mpp) REVERT: K 23 ASN cc_start: 0.9784 (m-40) cc_final: 0.9478 (t0) REVERT: K 26 PHE cc_start: 0.9212 (t80) cc_final: 0.8619 (t80) REVERT: K 73 ARG cc_start: 0.8274 (ptm-80) cc_final: 0.7769 (ptm-80) REVERT: K 75 PHE cc_start: 0.9076 (m-10) cc_final: 0.8536 (m-80) REVERT: K 86 MET cc_start: 0.9797 (ptp) cc_final: 0.9464 (ptp) REVERT: K 120 PHE cc_start: 0.9240 (m-80) cc_final: 0.8637 (m-80) REVERT: K 129 HIS cc_start: 0.9708 (m90) cc_final: 0.9373 (m-70) REVERT: K 139 ASP cc_start: 0.9118 (m-30) cc_final: 0.8847 (m-30) REVERT: L 23 ASN cc_start: 0.9589 (m-40) cc_final: 0.9159 (m-40) REVERT: L 26 PHE cc_start: 0.9396 (t80) cc_final: 0.8881 (t80) REVERT: L 27 LEU cc_start: 0.9484 (mt) cc_final: 0.9009 (mt) REVERT: L 35 LYS cc_start: 0.9824 (mmtt) cc_final: 0.9590 (mmmm) REVERT: L 50 ASP cc_start: 0.9833 (m-30) cc_final: 0.9615 (m-30) REVERT: L 52 MET cc_start: 0.9592 (mtp) cc_final: 0.9040 (mtp) REVERT: L 53 ARG cc_start: 0.9122 (ttp-110) cc_final: 0.8875 (ptp-110) REVERT: L 75 PHE cc_start: 0.9054 (m-10) cc_final: 0.8479 (m-80) REVERT: L 100 ARG cc_start: 0.9367 (mmm160) cc_final: 0.8957 (mmm160) REVERT: L 120 PHE cc_start: 0.9150 (m-80) cc_final: 0.8771 (m-80) REVERT: L 130 HIS cc_start: 0.9307 (t70) cc_final: 0.8836 (t70) REVERT: L 139 ASP cc_start: 0.9092 (m-30) cc_final: 0.8865 (m-30) REVERT: L 156 GLN cc_start: 0.7668 (pt0) cc_final: 0.7399 (pt0) REVERT: M 1 MET cc_start: 0.8663 (mmm) cc_final: 0.8050 (tmm) REVERT: M 2 GLN cc_start: 0.9450 (mt0) cc_final: 0.8801 (pp30) REVERT: M 26 PHE cc_start: 0.9422 (t80) cc_final: 0.9160 (t80) REVERT: M 49 PHE cc_start: 0.9730 (m-80) cc_final: 0.9321 (m-80) REVERT: M 111 LYS cc_start: 0.9281 (mmpt) cc_final: 0.9018 (mmmt) REVERT: M 129 HIS cc_start: 0.9560 (m90) cc_final: 0.9316 (m90) REVERT: M 130 HIS cc_start: 0.9215 (t-90) cc_final: 0.8693 (t-90) REVERT: M 139 ASP cc_start: 0.9401 (m-30) cc_final: 0.9120 (m-30) REVERT: N 2 GLN cc_start: 0.9472 (mt0) cc_final: 0.9173 (pm20) REVERT: N 23 ASN cc_start: 0.9607 (m-40) cc_final: 0.9400 (m-40) REVERT: N 26 PHE cc_start: 0.9347 (t80) cc_final: 0.8894 (t80) REVERT: N 61 ARG cc_start: 0.9626 (tpt170) cc_final: 0.9390 (ttt180) REVERT: N 108 MET cc_start: 0.9089 (ptt) cc_final: 0.8536 (ppp) REVERT: N 129 HIS cc_start: 0.9713 (m-70) cc_final: 0.9321 (m90) REVERT: N 139 ASP cc_start: 0.9267 (m-30) cc_final: 0.8985 (m-30) REVERT: O 1 MET cc_start: 0.8967 (mpp) cc_final: 0.8620 (mpp) REVERT: O 26 PHE cc_start: 0.9419 (t80) cc_final: 0.9162 (t80) REVERT: O 102 ARG cc_start: 0.8693 (mtt180) cc_final: 0.7603 (mtp180) REVERT: O 108 MET cc_start: 0.9443 (ptp) cc_final: 0.9236 (ptt) REVERT: O 130 HIS cc_start: 0.9426 (t-90) cc_final: 0.9022 (t-170) REVERT: O 150 LEU cc_start: 0.9773 (mm) cc_final: 0.9463 (tp) REVERT: O 156 GLN cc_start: 0.8040 (pp30) cc_final: 0.6877 (pp30) REVERT: P 10 PHE cc_start: 0.9553 (m-80) cc_final: 0.9133 (m-80) REVERT: P 23 ASN cc_start: 0.9840 (m-40) cc_final: 0.9440 (t0) REVERT: P 26 PHE cc_start: 0.9320 (t80) cc_final: 0.8615 (t80) REVERT: P 27 LEU cc_start: 0.9414 (mt) cc_final: 0.8902 (mt) REVERT: P 32 GLN cc_start: 0.9588 (pm20) cc_final: 0.9096 (pm20) REVERT: P 35 LYS cc_start: 0.9837 (mmtt) cc_final: 0.9617 (mmmm) REVERT: P 52 MET cc_start: 0.9574 (mtt) cc_final: 0.9110 (mtt) REVERT: P 56 GLU cc_start: 0.9648 (tt0) cc_final: 0.9359 (tp30) REVERT: P 86 MET cc_start: 0.9423 (pmm) cc_final: 0.9195 (pmm) REVERT: P 120 PHE cc_start: 0.9340 (m-80) cc_final: 0.8977 (m-80) REVERT: P 130 HIS cc_start: 0.9258 (t70) cc_final: 0.8861 (t70) REVERT: P 139 ASP cc_start: 0.9118 (m-30) cc_final: 0.8824 (m-30) REVERT: P 156 GLN cc_start: 0.9199 (OUTLIER) cc_final: 0.8923 (tm-30) REVERT: Q 26 PHE cc_start: 0.9320 (t80) cc_final: 0.8854 (t80) REVERT: Q 50 ASP cc_start: 0.9642 (m-30) cc_final: 0.9392 (m-30) REVERT: Q 100 ARG cc_start: 0.9411 (mmm160) cc_final: 0.8993 (mmm160) REVERT: Q 111 LYS cc_start: 0.9405 (mmpt) cc_final: 0.9125 (mmmt) REVERT: Q 120 PHE cc_start: 0.9255 (m-10) cc_final: 0.8936 (m-10) REVERT: Q 129 HIS cc_start: 0.9722 (m90) cc_final: 0.9490 (m-70) REVERT: Q 130 HIS cc_start: 0.9209 (t70) cc_final: 0.8602 (t70) REVERT: Q 139 ASP cc_start: 0.9261 (m-30) cc_final: 0.8995 (m-30) REVERT: R 2 GLN cc_start: 0.9540 (mt0) cc_final: 0.9099 (pp30) REVERT: R 24 GLN cc_start: 0.9559 (tt0) cc_final: 0.9035 (tp-100) REVERT: R 49 PHE cc_start: 0.9746 (m-80) cc_final: 0.9367 (m-80) REVERT: R 52 MET cc_start: 0.8875 (mtp) cc_final: 0.8338 (ttm) REVERT: R 56 GLU cc_start: 0.9632 (tt0) cc_final: 0.9363 (tp30) REVERT: R 123 ILE cc_start: 0.9496 (mm) cc_final: 0.8941 (mm) REVERT: R 127 GLU cc_start: 0.9403 (mm-30) cc_final: 0.9191 (mm-30) REVERT: R 129 HIS cc_start: 0.9520 (m90) cc_final: 0.9258 (m90) REVERT: R 139 ASP cc_start: 0.9399 (m-30) cc_final: 0.9087 (m-30) REVERT: R 155 GLU cc_start: 0.8908 (tp30) cc_final: 0.8354 (tm-30) REVERT: S 23 ASN cc_start: 0.9201 (OUTLIER) cc_final: 0.8993 (t0) REVERT: S 27 LEU cc_start: 0.9285 (mt) cc_final: 0.8976 (mt) REVERT: S 53 ARG cc_start: 0.9269 (ptp-170) cc_final: 0.8977 (ptp-110) REVERT: S 75 PHE cc_start: 0.9122 (m-10) cc_final: 0.8500 (m-80) REVERT: S 120 PHE cc_start: 0.9087 (m-80) cc_final: 0.8430 (m-80) REVERT: S 129 HIS cc_start: 0.9457 (m90) cc_final: 0.9142 (m90) REVERT: S 130 HIS cc_start: 0.9175 (t70) cc_final: 0.8756 (t70) REVERT: S 137 GLN cc_start: 0.9686 (mm-40) cc_final: 0.9421 (tp-100) REVERT: S 139 ASP cc_start: 0.9177 (m-30) cc_final: 0.8923 (m-30) REVERT: S 155 GLU cc_start: 0.8192 (tm-30) cc_final: 0.7927 (pp20) REVERT: T 16 THR cc_start: 0.8521 (m) cc_final: 0.8182 (m) REVERT: T 23 ASN cc_start: 0.9657 (m-40) cc_final: 0.9253 (t0) REVERT: T 26 PHE cc_start: 0.9460 (t80) cc_final: 0.9005 (t80) REVERT: T 27 LEU cc_start: 0.9246 (mt) cc_final: 0.8556 (mt) REVERT: T 37 TRP cc_start: 0.8342 (m-10) cc_final: 0.7676 (m-10) REVERT: T 39 LYS cc_start: 0.9764 (mtmm) cc_final: 0.9511 (mtmm) REVERT: T 52 MET cc_start: 0.9109 (mtp) cc_final: 0.8576 (ttp) REVERT: T 60 ASP cc_start: 0.9859 (p0) cc_final: 0.9608 (p0) REVERT: T 102 ARG cc_start: 0.8499 (mtt180) cc_final: 0.8187 (mtp85) REVERT: T 120 PHE cc_start: 0.9427 (m-10) cc_final: 0.9217 (m-10) REVERT: T 129 HIS cc_start: 0.9648 (m90) cc_final: 0.9283 (m90) REVERT: T 130 HIS cc_start: 0.9346 (t70) cc_final: 0.8935 (t70) REVERT: T 139 ASP cc_start: 0.9081 (m-30) cc_final: 0.8776 (m-30) REVERT: T 154 ILE cc_start: 0.9248 (mp) cc_final: 0.8983 (mm) REVERT: U 24 GLN cc_start: 0.9670 (tt0) cc_final: 0.9198 (tp-100) REVERT: U 26 PHE cc_start: 0.9371 (t80) cc_final: 0.8815 (t80) REVERT: U 27 LEU cc_start: 0.9497 (tp) cc_final: 0.8960 (mt) REVERT: U 73 ARG cc_start: 0.9414 (mtm110) cc_final: 0.9134 (ptm-80) REVERT: U 102 ARG cc_start: 0.8327 (mtt180) cc_final: 0.7870 (ptm160) REVERT: U 120 PHE cc_start: 0.9392 (m-80) cc_final: 0.9167 (m-10) REVERT: U 139 ASP cc_start: 0.9362 (m-30) cc_final: 0.9089 (m-30) REVERT: V 23 ASN cc_start: 0.9711 (m-40) cc_final: 0.9479 (t0) REVERT: V 26 PHE cc_start: 0.9461 (t80) cc_final: 0.8968 (t80) REVERT: V 27 LEU cc_start: 0.9443 (mt) cc_final: 0.9204 (mt) REVERT: V 33 ASP cc_start: 0.8701 (p0) cc_final: 0.8464 (p0) REVERT: V 71 TYR cc_start: 0.8776 (m-80) cc_final: 0.8401 (m-80) REVERT: V 75 PHE cc_start: 0.9311 (m-10) cc_final: 0.8871 (m-80) REVERT: V 91 ARG cc_start: 0.9032 (ttt90) cc_final: 0.8790 (tpt-90) REVERT: V 109 ARG cc_start: 0.9379 (mtm180) cc_final: 0.9176 (mtm110) REVERT: V 139 ASP cc_start: 0.9113 (m-30) cc_final: 0.8801 (m-30) REVERT: W 23 ASN cc_start: 0.9667 (m-40) cc_final: 0.9403 (t0) REVERT: W 26 PHE cc_start: 0.8964 (t80) cc_final: 0.8649 (t80) REVERT: W 32 GLN cc_start: 0.9280 (pt0) cc_final: 0.8881 (pt0) REVERT: W 49 PHE cc_start: 0.9674 (m-80) cc_final: 0.9443 (m-80) REVERT: W 52 MET cc_start: 0.9463 (mtp) cc_final: 0.8775 (ttm) REVERT: W 56 GLU cc_start: 0.9597 (tt0) cc_final: 0.9224 (tp30) REVERT: W 60 ASP cc_start: 0.9491 (m-30) cc_final: 0.9274 (m-30) REVERT: W 86 MET cc_start: 0.9744 (ptt) cc_final: 0.9408 (ptt) REVERT: W 100 ARG cc_start: 0.9514 (mmm160) cc_final: 0.9025 (mmm160) REVERT: W 120 PHE cc_start: 0.9414 (m-80) cc_final: 0.8981 (m-10) REVERT: W 130 HIS cc_start: 0.9514 (t-90) cc_final: 0.9066 (t-170) REVERT: W 155 GLU cc_start: 0.8625 (tp30) cc_final: 0.7975 (tm-30) REVERT: X 16 THR cc_start: 0.8783 (m) cc_final: 0.8505 (m) REVERT: X 26 PHE cc_start: 0.9454 (t80) cc_final: 0.8886 (t80) REVERT: X 27 LEU cc_start: 0.9159 (mt) cc_final: 0.8585 (mt) REVERT: X 102 ARG cc_start: 0.8286 (mtt180) cc_final: 0.7918 (mtp85) REVERT: X 129 HIS cc_start: 0.9555 (m90) cc_final: 0.9245 (m90) outliers start: 7 outliers final: 2 residues processed: 1497 average time/residue: 0.2266 time to fit residues: 507.5461 Evaluate side-chains 1194 residues out of total 3358 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 4 poor density : 1190 time to evaluate : 1.118 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 360 random chunks: chunk 38 optimal weight: 5.9990 chunk 171 optimal weight: 5.9990 chunk 324 optimal weight: 5.9990 chunk 44 optimal weight: 5.9990 chunk 118 optimal weight: 9.9990 chunk 229 optimal weight: 6.9990 chunk 344 optimal weight: 5.9990 chunk 158 optimal weight: 8.9990 chunk 192 optimal weight: 8.9990 chunk 71 optimal weight: 6.9990 chunk 316 optimal weight: 9.9990 overall best weight: 5.9990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 34 HIS ** B 70 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 156 GLN ** C 14 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 23 ASN ** C 156 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 23 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 118 ASN ** F 24 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 156 GLN ** E 24 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 34 HIS ** E 156 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 129 HIS ** H 28 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** H 130 HIS ** I 24 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 156 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 34 HIS ** J 156 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 34 HIS L 156 GLN ** M 23 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 34 HIS M 156 GLN N 28 HIS N 34 HIS O 34 HIS ** P 28 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Q 34 HIS Q 156 GLN ** R 23 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 23 ASN S 34 HIS T 12 ASN T 34 HIS T 156 GLN U 156 GLN ** V 14 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 130 HIS ** W 24 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 28 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** W 34 HIS ** X 14 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** X 23 ASN ** X 28 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** X 34 HIS Total number of N/Q/H flips: 28 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3326 r_free = 0.3326 target = 0.066623 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 41)----------------| | r_work = 0.2946 r_free = 0.2946 target = 0.046831 restraints weight = 148311.943| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 25)----------------| | r_work = 0.2977 r_free = 0.2977 target = 0.048462 restraints weight = 116375.197| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 29)----------------| | r_work = 0.3002 r_free = 0.3002 target = 0.049766 restraints weight = 96235.394| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 28)----------------| | r_work = 0.3023 r_free = 0.3023 target = 0.050833 restraints weight = 82574.228| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 28)----------------| | r_work = 0.3040 r_free = 0.3040 target = 0.051696 restraints weight = 72748.513| |-----------------------------------------------------------------------------| r_work (final): 0.3047 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8723 moved from start: 0.6972 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.317 32100 Z= 0.227 Angle : 0.929 42.492 43500 Z= 0.434 Chirality : 0.043 0.245 4829 Planarity : 0.005 0.053 5615 Dihedral : 8.207 88.518 4222 Min Nonbonded Distance : 2.052 Molprobity Statistics. All-atom Clashscore : 21.73 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.75 % Favored : 97.25 % Rotamer: Outliers : 0.12 % Allowed : 1.87 % Favored : 98.01 % 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: -0.79 (0.13), residues: 3742 helix: -0.05 (0.09), residues: 3013 sheet: None (None), residues: 0 loop : -2.08 (0.20), residues: 729 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.008 0.001 ARG B 73 TYR 0.033 0.002 TYR P 71 PHE 0.052 0.003 PHE J 10 TRP 0.010 0.001 TRP X 37 HIS 0.008 0.002 HIS B 54 Details of bonding type rmsd covalent geometry : bond 0.00521 (32072) covalent geometry : angle 0.92877 (43500) hydrogen bonds : bond 0.04326 ( 1930) hydrogen bonds : angle 5.28071 ( 5790) Misc. bond : bond 0.00587 ( 28) *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7484 Ramachandran restraints generated. 3742 Oldfield, 0 Emsley, 3742 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7484 Ramachandran restraints generated. 3742 Oldfield, 0 Emsley, 3742 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1408 residues out of total 3358 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 4 poor density : 1404 time to evaluate : 1.142 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 1 MET cc_start: 0.9014 (mpp) cc_final: 0.8635 (mpp) REVERT: A 26 PHE cc_start: 0.9424 (t80) cc_final: 0.9033 (t80) REVERT: A 75 PHE cc_start: 0.9255 (m-10) cc_final: 0.8688 (m-80) REVERT: A 120 PHE cc_start: 0.9295 (m-80) cc_final: 0.9087 (m-10) REVERT: B 1 MET cc_start: 0.8987 (mpp) cc_final: 0.8765 (mpp) REVERT: B 2 GLN cc_start: 0.9483 (mt0) cc_final: 0.9241 (pm20) REVERT: B 23 ASN cc_start: 0.9685 (m-40) cc_final: 0.9311 (t0) REVERT: B 26 PHE cc_start: 0.9288 (t80) cc_final: 0.8705 (t80) REVERT: B 27 LEU cc_start: 0.9245 (mt) cc_final: 0.8780 (mt) REVERT: B 35 LYS cc_start: 0.9789 (mtpp) cc_final: 0.9536 (mmmm) REVERT: B 56 GLU cc_start: 0.9726 (tt0) cc_final: 0.9510 (tp30) REVERT: B 86 MET cc_start: 0.9744 (ptt) cc_final: 0.9443 (ptt) REVERT: B 109 ARG cc_start: 0.9290 (mmm160) cc_final: 0.8983 (tpm170) REVERT: B 120 PHE cc_start: 0.9321 (m-80) cc_final: 0.9023 (m-10) REVERT: B 129 HIS cc_start: 0.9587 (m90) cc_final: 0.9265 (m90) REVERT: B 150 LEU cc_start: 0.9804 (tp) cc_final: 0.9433 (tp) REVERT: B 156 GLN cc_start: 0.9214 (OUTLIER) cc_final: 0.8995 (tm-30) REVERT: C 1 MET cc_start: 0.9173 (mmp) cc_final: 0.8891 (mmp) REVERT: C 23 ASN cc_start: 0.9736 (m110) cc_final: 0.9459 (m-40) REVERT: C 26 PHE cc_start: 0.9451 (t80) cc_final: 0.8978 (t80) REVERT: C 27 LEU cc_start: 0.9457 (mt) cc_final: 0.8857 (mt) REVERT: C 71 TYR cc_start: 0.9196 (m-80) cc_final: 0.8883 (m-80) REVERT: C 86 MET cc_start: 0.9861 (ptp) cc_final: 0.9639 (ptp) REVERT: C 108 MET cc_start: 0.9525 (mtp) cc_final: 0.9186 (mtp) REVERT: C 120 PHE cc_start: 0.9113 (m-80) cc_final: 0.8696 (m-80) REVERT: C 130 HIS cc_start: 0.9401 (t70) cc_final: 0.8934 (t70) REVERT: C 139 ASP cc_start: 0.9064 (m-30) cc_final: 0.8839 (m-30) REVERT: D 1 MET cc_start: 0.8766 (mmp) cc_final: 0.8318 (tmm) REVERT: D 2 GLN cc_start: 0.9426 (pm20) cc_final: 0.8918 (pm20) REVERT: D 49 PHE cc_start: 0.9731 (m-80) cc_final: 0.9468 (m-80) REVERT: D 52 MET cc_start: 0.9046 (mtp) cc_final: 0.8109 (ttm) REVERT: D 86 MET cc_start: 0.9602 (pmm) cc_final: 0.9377 (pmm) REVERT: D 111 LYS cc_start: 0.9452 (mmpt) cc_final: 0.9201 (mmmt) REVERT: D 120 PHE cc_start: 0.9471 (m-80) cc_final: 0.9024 (m-10) REVERT: D 129 HIS cc_start: 0.9642 (m90) cc_final: 0.9363 (m170) REVERT: D 139 ASP cc_start: 0.9277 (m-30) cc_final: 0.8930 (m-30) REVERT: F 27 LEU cc_start: 0.9147 (mm) cc_final: 0.8674 (mm) REVERT: F 86 MET cc_start: 0.9755 (ptt) cc_final: 0.9509 (ptt) REVERT: F 109 ARG cc_start: 0.9341 (ttt-90) cc_final: 0.8694 (tpm170) REVERT: F 120 PHE cc_start: 0.9191 (m-80) cc_final: 0.8806 (m-80) REVERT: F 129 HIS cc_start: 0.9732 (m-70) cc_final: 0.9421 (m-70) REVERT: F 139 ASP cc_start: 0.9230 (m-30) cc_final: 0.8992 (m-30) REVERT: E 26 PHE cc_start: 0.9445 (t80) cc_final: 0.9092 (t80) REVERT: E 49 PHE cc_start: 0.9807 (m-10) cc_final: 0.9581 (m-80) REVERT: E 52 MET cc_start: 0.9345 (mtm) cc_final: 0.8961 (mtm) REVERT: E 120 PHE cc_start: 0.9370 (m-10) cc_final: 0.9116 (m-10) REVERT: E 129 HIS cc_start: 0.9616 (m90) cc_final: 0.9272 (m90) REVERT: E 130 HIS cc_start: 0.9374 (t70) cc_final: 0.8994 (t70) REVERT: G 2 GLN cc_start: 0.9514 (mt0) cc_final: 0.9197 (pm20) REVERT: G 26 PHE cc_start: 0.9321 (t80) cc_final: 0.9031 (t80) REVERT: G 49 PHE cc_start: 0.9767 (m-10) cc_final: 0.9533 (m-80) REVERT: G 52 MET cc_start: 0.9178 (mtm) cc_final: 0.8896 (mtm) REVERT: G 56 GLU cc_start: 0.9725 (tt0) cc_final: 0.9326 (tp30) REVERT: G 60 ASP cc_start: 0.9637 (m-30) cc_final: 0.9283 (m-30) REVERT: G 72 GLN cc_start: 0.9377 (pm20) cc_final: 0.9174 (pm20) REVERT: G 120 PHE cc_start: 0.9369 (m-10) cc_final: 0.9038 (m-10) REVERT: H 26 PHE cc_start: 0.9423 (t80) cc_final: 0.8901 (t80) REVERT: H 27 LEU cc_start: 0.9320 (mt) cc_final: 0.8819 (mt) REVERT: H 52 MET cc_start: 0.8684 (mtt) cc_final: 0.8319 (mtt) REVERT: H 72 GLN cc_start: 0.9427 (pm20) cc_final: 0.9181 (pm20) REVERT: H 129 HIS cc_start: 0.9507 (m90) cc_final: 0.9187 (m90) REVERT: I 1 MET cc_start: 0.9143 (mpp) cc_final: 0.8750 (mpp) REVERT: I 9 GLU cc_start: 0.9697 (tp30) cc_final: 0.9481 (tp30) REVERT: I 19 LEU cc_start: 0.9718 (mt) cc_final: 0.9509 (mt) REVERT: I 23 ASN cc_start: 0.9598 (m-40) cc_final: 0.9353 (m-40) REVERT: I 26 PHE cc_start: 0.9465 (t80) cc_final: 0.9065 (t80) REVERT: I 27 LEU cc_start: 0.9374 (mt) cc_final: 0.9021 (mt) REVERT: I 49 PHE cc_start: 0.9811 (m-80) cc_final: 0.9471 (m-80) REVERT: I 100 ARG cc_start: 0.9333 (mmt-90) cc_final: 0.9001 (mmm160) REVERT: I 111 LYS cc_start: 0.9173 (mmpt) cc_final: 0.8870 (mmmt) REVERT: I 120 PHE cc_start: 0.9286 (m-80) cc_final: 0.8789 (m-80) REVERT: I 129 HIS cc_start: 0.9610 (m90) cc_final: 0.8898 (m90) REVERT: J 86 MET cc_start: 0.9771 (ptt) cc_final: 0.9490 (ptt) REVERT: J 120 PHE cc_start: 0.8778 (m-80) cc_final: 0.8444 (m-80) REVERT: J 130 HIS cc_start: 0.9470 (t-90) cc_final: 0.8944 (t-90) REVERT: K 1 MET cc_start: 0.9258 (mpp) cc_final: 0.8798 (mpp) REVERT: K 23 ASN cc_start: 0.9784 (m-40) cc_final: 0.9552 (m-40) REVERT: K 26 PHE cc_start: 0.9145 (t80) cc_final: 0.8614 (t80) REVERT: K 60 ASP cc_start: 0.9731 (p0) cc_final: 0.9524 (p0) REVERT: K 61 ARG cc_start: 0.9715 (tpt170) cc_final: 0.9463 (ttt180) REVERT: K 73 ARG cc_start: 0.8364 (ptm-80) cc_final: 0.7966 (ptm-80) REVERT: K 86 MET cc_start: 0.9813 (ptp) cc_final: 0.9576 (ptp) REVERT: K 100 ARG cc_start: 0.9457 (mmm160) cc_final: 0.9061 (mmm160) REVERT: K 109 ARG cc_start: 0.9349 (ttt180) cc_final: 0.8902 (ttt-90) REVERT: K 111 LYS cc_start: 0.9064 (mmpt) cc_final: 0.8773 (mmmt) REVERT: K 120 PHE cc_start: 0.9259 (m-80) cc_final: 0.8756 (m-80) REVERT: K 129 HIS cc_start: 0.9682 (m90) cc_final: 0.9383 (m-70) REVERT: L 26 PHE cc_start: 0.9389 (t80) cc_final: 0.8892 (t80) REVERT: L 27 LEU cc_start: 0.9505 (mt) cc_final: 0.9081 (mt) REVERT: L 35 LYS cc_start: 0.9829 (mmtt) cc_final: 0.9601 (mmmm) REVERT: L 50 ASP cc_start: 0.9851 (m-30) cc_final: 0.9623 (m-30) REVERT: L 52 MET cc_start: 0.9576 (mtp) cc_final: 0.8971 (mtp) REVERT: L 53 ARG cc_start: 0.9118 (ttp-110) cc_final: 0.8876 (ptp-110) REVERT: L 75 PHE cc_start: 0.9014 (m-10) cc_final: 0.8442 (m-80) REVERT: L 86 MET cc_start: 0.9824 (ptp) cc_final: 0.9611 (ptp) REVERT: L 120 PHE cc_start: 0.9267 (m-80) cc_final: 0.8873 (m-80) REVERT: L 139 ASP cc_start: 0.9122 (m-30) cc_final: 0.8911 (m-30) REVERT: L 156 GLN cc_start: 0.7628 (pt0) cc_final: 0.7294 (pt0) REVERT: M 1 MET cc_start: 0.8811 (mmm) cc_final: 0.7819 (mpp) REVERT: M 2 GLN cc_start: 0.9360 (mt0) cc_final: 0.8606 (pp30) REVERT: M 26 PHE cc_start: 0.9173 (t80) cc_final: 0.8655 (t80) REVERT: M 49 PHE cc_start: 0.9750 (m-80) cc_final: 0.9242 (m-80) REVERT: M 52 MET cc_start: 0.9060 (mtm) cc_final: 0.8329 (mtm) REVERT: M 111 LYS cc_start: 0.9348 (mmpt) cc_final: 0.9050 (mmmt) REVERT: M 120 PHE cc_start: 0.9502 (m-10) cc_final: 0.9200 (m-10) REVERT: M 123 ILE cc_start: 0.9432 (tt) cc_final: 0.9200 (tt) REVERT: M 129 HIS cc_start: 0.9621 (m90) cc_final: 0.9353 (m90) REVERT: M 130 HIS cc_start: 0.9290 (t-90) cc_final: 0.8888 (t-90) REVERT: M 150 LEU cc_start: 0.9844 (mm) cc_final: 0.9604 (tp) REVERT: N 2 GLN cc_start: 0.9496 (mt0) cc_final: 0.9199 (pm20) REVERT: N 26 PHE cc_start: 0.9367 (t80) cc_final: 0.8938 (t80) REVERT: N 86 MET cc_start: 0.9577 (pmm) cc_final: 0.9364 (pmm) REVERT: N 108 MET cc_start: 0.9025 (ptt) cc_final: 0.8674 (ppp) REVERT: N 129 HIS cc_start: 0.9714 (m-70) cc_final: 0.9321 (m90) REVERT: N 139 ASP cc_start: 0.9338 (m-30) cc_final: 0.9055 (m-30) REVERT: O 1 MET cc_start: 0.9027 (mpp) cc_final: 0.8543 (mpp) REVERT: O 26 PHE cc_start: 0.9395 (t80) cc_final: 0.9126 (t80) REVERT: O 33 ASP cc_start: 0.9156 (t70) cc_final: 0.8550 (m-30) REVERT: O 61 ARG cc_start: 0.9673 (tpt170) cc_final: 0.9471 (ttt180) REVERT: O 108 MET cc_start: 0.9483 (ptp) cc_final: 0.9075 (ptt) REVERT: O 120 PHE cc_start: 0.8942 (m-80) cc_final: 0.8592 (m-80) REVERT: O 130 HIS cc_start: 0.9493 (t-90) cc_final: 0.8965 (t70) REVERT: P 23 ASN cc_start: 0.9850 (m-40) cc_final: 0.9506 (m-40) REVERT: P 26 PHE cc_start: 0.9355 (t80) cc_final: 0.8713 (t80) REVERT: P 27 LEU cc_start: 0.9410 (mt) cc_final: 0.8855 (mt) REVERT: P 56 GLU cc_start: 0.9652 (tt0) cc_final: 0.9337 (tp30) REVERT: P 120 PHE cc_start: 0.9371 (m-80) cc_final: 0.9043 (m-80) REVERT: P 123 ILE cc_start: 0.9352 (mm) cc_final: 0.9137 (mm) REVERT: P 139 ASP cc_start: 0.9103 (m-30) cc_final: 0.8834 (m-30) REVERT: Q 23 ASN cc_start: 0.9713 (m-40) cc_final: 0.9390 (m-40) REVERT: Q 26 PHE cc_start: 0.9374 (t80) cc_final: 0.8771 (t80) REVERT: Q 27 LEU cc_start: 0.9278 (mt) cc_final: 0.8642 (mt) REVERT: Q 86 MET cc_start: 0.9862 (ptp) cc_final: 0.9657 (ptp) REVERT: Q 100 ARG cc_start: 0.9414 (mmm160) cc_final: 0.9036 (mmm160) REVERT: Q 111 LYS cc_start: 0.9405 (mmpt) cc_final: 0.9109 (mmmt) REVERT: Q 120 PHE cc_start: 0.9201 (m-10) cc_final: 0.8849 (m-10) REVERT: Q 129 HIS cc_start: 0.9702 (m90) cc_final: 0.9467 (m-70) REVERT: Q 139 ASP cc_start: 0.9264 (m-30) cc_final: 0.9013 (m-30) REVERT: R 2 GLN cc_start: 0.9542 (mt0) cc_final: 0.9064 (pp30) REVERT: R 24 GLN cc_start: 0.9573 (tt0) cc_final: 0.9131 (tp-100) REVERT: R 49 PHE cc_start: 0.9683 (m-80) cc_final: 0.9183 (m-80) REVERT: R 52 MET cc_start: 0.8992 (mtp) cc_final: 0.8619 (ttm) REVERT: R 56 GLU cc_start: 0.9613 (tt0) cc_final: 0.9383 (tp30) REVERT: R 86 MET cc_start: 0.9826 (ptt) cc_final: 0.9577 (ptt) REVERT: R 100 ARG cc_start: 0.9568 (mmm160) cc_final: 0.9250 (mmm-85) REVERT: R 120 PHE cc_start: 0.9298 (m-80) cc_final: 0.8972 (m-10) REVERT: R 123 ILE cc_start: 0.9503 (mm) cc_final: 0.8986 (mm) REVERT: R 127 GLU cc_start: 0.9414 (mm-30) cc_final: 0.9167 (mm-30) REVERT: R 139 ASP cc_start: 0.9378 (m-30) cc_final: 0.9035 (m-30) REVERT: R 155 GLU cc_start: 0.8979 (tp30) cc_final: 0.8413 (tm-30) REVERT: S 27 LEU cc_start: 0.9221 (mt) cc_final: 0.8779 (mt) REVERT: S 109 ARG cc_start: 0.9517 (mtp-110) cc_final: 0.9186 (tpm170) REVERT: S 120 PHE cc_start: 0.9158 (m-80) cc_final: 0.8473 (m-80) REVERT: S 126 ASP cc_start: 0.9668 (m-30) cc_final: 0.9400 (m-30) REVERT: S 130 HIS cc_start: 0.9206 (t70) cc_final: 0.8722 (t70) REVERT: S 139 ASP cc_start: 0.9213 (m-30) cc_final: 0.8949 (m-30) REVERT: T 23 ASN cc_start: 0.9658 (m-40) cc_final: 0.9361 (t0) REVERT: T 26 PHE cc_start: 0.9401 (t80) cc_final: 0.8913 (t80) REVERT: T 32 GLN cc_start: 0.9558 (pt0) cc_final: 0.9268 (pt0) REVERT: T 39 LYS cc_start: 0.9713 (mtmm) cc_final: 0.9424 (mtmm) REVERT: T 52 MET cc_start: 0.9243 (mtp) cc_final: 0.8700 (ttp) REVERT: T 60 ASP cc_start: 0.9825 (p0) cc_final: 0.9579 (p0) REVERT: T 102 ARG cc_start: 0.8487 (mtt180) cc_final: 0.8191 (mtp85) REVERT: T 109 ARG cc_start: 0.9112 (mtt-85) cc_final: 0.8747 (tpm170) REVERT: T 120 PHE cc_start: 0.9420 (m-10) cc_final: 0.9184 (m-10) REVERT: T 129 HIS cc_start: 0.9679 (m90) cc_final: 0.9343 (m90) REVERT: T 130 HIS cc_start: 0.9437 (t70) cc_final: 0.9033 (t70) REVERT: U 24 GLN cc_start: 0.9708 (tt0) cc_final: 0.9273 (tp-100) REVERT: U 26 PHE cc_start: 0.9325 (t80) cc_final: 0.8846 (t80) REVERT: U 27 LEU cc_start: 0.9517 (tp) cc_final: 0.9014 (mt) REVERT: U 52 MET cc_start: 0.9428 (ttm) cc_final: 0.9149 (ttm) REVERT: U 61 ARG cc_start: 0.9659 (tpt-90) cc_final: 0.9357 (ttt90) REVERT: U 73 ARG cc_start: 0.9425 (mtm110) cc_final: 0.9117 (ptm-80) REVERT: U 86 MET cc_start: 0.9801 (ptt) cc_final: 0.9552 (ptt) REVERT: U 120 PHE cc_start: 0.9405 (m-80) cc_final: 0.9089 (m-10) REVERT: U 139 ASP cc_start: 0.9373 (m-30) cc_final: 0.8924 (p0) REVERT: V 23 ASN cc_start: 0.9743 (m-40) cc_final: 0.9488 (t0) REVERT: V 26 PHE cc_start: 0.9394 (t80) cc_final: 0.8952 (t80) REVERT: V 27 LEU cc_start: 0.9469 (mt) cc_final: 0.8903 (mt) REVERT: V 33 ASP cc_start: 0.8605 (p0) cc_final: 0.8377 (p0) REVERT: V 86 MET cc_start: 0.9855 (ptp) cc_final: 0.9605 (ptp) REVERT: V 109 ARG cc_start: 0.9429 (mtm180) cc_final: 0.9179 (mtm110) REVERT: W 23 ASN cc_start: 0.9686 (m-40) cc_final: 0.9440 (t0) REVERT: W 26 PHE cc_start: 0.8921 (t80) cc_final: 0.8620 (t80) REVERT: W 32 GLN cc_start: 0.9346 (pt0) cc_final: 0.9110 (pt0) REVERT: W 35 LYS cc_start: 0.9768 (mtpp) cc_final: 0.9521 (mmmm) REVERT: W 56 GLU cc_start: 0.9663 (tt0) cc_final: 0.9341 (tp30) REVERT: W 60 ASP cc_start: 0.9550 (m-30) cc_final: 0.9334 (m-30) REVERT: W 86 MET cc_start: 0.9775 (ptt) cc_final: 0.9482 (ptt) REVERT: W 120 PHE cc_start: 0.9450 (m-80) cc_final: 0.8981 (m-10) REVERT: W 130 HIS cc_start: 0.9544 (t-90) cc_final: 0.9138 (t-170) REVERT: X 23 ASN cc_start: 0.8913 (OUTLIER) cc_final: 0.8669 (t0) REVERT: X 26 PHE cc_start: 0.9329 (t80) cc_final: 0.9093 (t80) REVERT: X 27 LEU cc_start: 0.9070 (mt) cc_final: 0.8549 (mt) REVERT: X 49 PHE cc_start: 0.9797 (m-80) cc_final: 0.9586 (m-10) REVERT: X 71 TYR cc_start: 0.9179 (m-80) cc_final: 0.8910 (m-80) REVERT: X 102 ARG cc_start: 0.8416 (mtt180) cc_final: 0.8024 (mtp85) REVERT: X 120 PHE cc_start: 0.9237 (m-80) cc_final: 0.9025 (m-80) REVERT: X 129 HIS cc_start: 0.9599 (m90) cc_final: 0.9275 (m90) outliers start: 4 outliers final: 0 residues processed: 1405 average time/residue: 0.2247 time to fit residues: 475.7314 Evaluate side-chains 1081 residues out of total 3358 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 2 poor density : 1079 time to evaluate : 1.229 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 360 random chunks: chunk 2 optimal weight: 4.9990 chunk 74 optimal weight: 0.3980 chunk 270 optimal weight: 20.0000 chunk 29 optimal weight: 2.9990 chunk 262 optimal weight: 2.9990 chunk 205 optimal weight: 1.9990 chunk 320 optimal weight: 5.9990 chunk 305 optimal weight: 5.9990 chunk 178 optimal weight: 9.9990 chunk 356 optimal weight: 20.0000 chunk 154 optimal weight: 20.0000 overall best weight: 2.6788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 34 HIS A 130 HIS ** B 24 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 70 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 130 HIS ** C 156 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 23 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 23 ASN ** F 24 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 130 HIS F 156 GLN ** E 24 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 34 HIS E 156 GLN G 130 HIS ** H 28 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 24 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 130 HIS ** I 156 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 34 HIS K 130 HIS L 34 HIS L 156 GLN M 34 HIS M 156 GLN N 34 HIS N 130 HIS O 34 HIS P 156 GLN Q 34 HIS Q 130 HIS Q 156 GLN ** R 23 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 23 ASN S 34 HIS S 156 GLN T 34 HIS ** T 156 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 70 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** U 156 GLN ** V 14 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 156 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 24 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 28 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** W 34 HIS W 129 HIS ** X 14 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 23 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** X 28 HIS X 34 HIS X 156 GLN Total number of N/Q/H flips: 33 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3404 r_free = 0.3404 target = 0.070715 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 30)----------------| | r_work = 0.3003 r_free = 0.3003 target = 0.049582 restraints weight = 144260.772| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 28)----------------| | r_work = 0.3036 r_free = 0.3036 target = 0.051311 restraints weight = 113052.457| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 29)----------------| | r_work = 0.3063 r_free = 0.3063 target = 0.052713 restraints weight = 93476.203| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 29)----------------| | r_work = 0.3085 r_free = 0.3085 target = 0.053819 restraints weight = 80222.597| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 28)----------------| | r_work = 0.3102 r_free = 0.3102 target = 0.054715 restraints weight = 70814.222| |-----------------------------------------------------------------------------| r_work (final): 0.3091 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8591 moved from start: 0.7156 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.284 32100 Z= 0.162 Angle : 0.885 39.686 43500 Z= 0.410 Chirality : 0.043 0.254 4829 Planarity : 0.004 0.179 5615 Dihedral : 8.134 89.847 4222 Min Nonbonded Distance : 2.071 Molprobity Statistics. All-atom Clashscore : 16.12 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.41 % Favored : 97.59 % Rotamer: Outliers : 0.30 % Allowed : 0.78 % Favored : 98.92 % 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: -0.80 (0.13), residues: 3742 helix: -0.05 (0.09), residues: 3056 sheet: None (None), residues: 0 loop : -2.28 (0.20), residues: 686 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.025 0.001 ARG R 45 TYR 0.026 0.002 TYR U 133 PHE 0.042 0.002 PHE C 10 TRP 0.007 0.001 TRP X 37 HIS 0.015 0.001 HIS A 130 Details of bonding type rmsd covalent geometry : bond 0.00414 (32072) covalent geometry : angle 0.88468 (43500) hydrogen bonds : bond 0.04224 ( 1930) hydrogen bonds : angle 5.04738 ( 5790) Misc. bond : bond 0.00542 ( 28) ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7484 Ramachandran restraints generated. 3742 Oldfield, 0 Emsley, 3742 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7484 Ramachandran restraints generated. 3742 Oldfield, 0 Emsley, 3742 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1474 residues out of total 3358 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 10 poor density : 1464 time to evaluate : 1.164 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 1 MET cc_start: 0.9214 (mpp) cc_final: 0.8819 (mpp) REVERT: A 23 ASN cc_start: 0.9687 (m110) cc_final: 0.9307 (m-40) REVERT: A 26 PHE cc_start: 0.9449 (t80) cc_final: 0.8961 (t80) REVERT: A 27 LEU cc_start: 0.9229 (mt) cc_final: 0.8966 (mt) REVERT: A 61 ARG cc_start: 0.9748 (tpt170) cc_final: 0.9473 (ttt180) REVERT: A 75 PHE cc_start: 0.9230 (m-10) cc_final: 0.8529 (m-80) REVERT: A 120 PHE cc_start: 0.9287 (m-80) cc_final: 0.8957 (m-10) REVERT: B 1 MET cc_start: 0.9154 (mpp) cc_final: 0.8541 (mpp) REVERT: B 9 GLU cc_start: 0.9682 (pt0) cc_final: 0.9453 (tp30) REVERT: B 23 ASN cc_start: 0.9674 (m-40) cc_final: 0.9281 (t0) REVERT: B 26 PHE cc_start: 0.9357 (t80) cc_final: 0.8738 (t80) REVERT: B 27 LEU cc_start: 0.9275 (mt) cc_final: 0.8795 (mt) REVERT: B 35 LYS cc_start: 0.9782 (mtpp) cc_final: 0.9469 (mmmm) REVERT: B 56 GLU cc_start: 0.9650 (tt0) cc_final: 0.9354 (tp30) REVERT: B 70 ASN cc_start: 0.8780 (t0) cc_final: 0.8515 (m-40) REVERT: B 86 MET cc_start: 0.9697 (ptt) cc_final: 0.9407 (ptt) REVERT: B 109 ARG cc_start: 0.9317 (mmm160) cc_final: 0.8978 (tpm170) REVERT: B 120 PHE cc_start: 0.9316 (m-80) cc_final: 0.8998 (m-10) REVERT: B 127 GLU cc_start: 0.9506 (mm-30) cc_final: 0.9242 (mm-30) REVERT: B 130 HIS cc_start: 0.9021 (t-90) cc_final: 0.8494 (t-90) REVERT: C 1 MET cc_start: 0.9323 (mmp) cc_final: 0.9020 (mmp) REVERT: C 26 PHE cc_start: 0.9523 (t80) cc_final: 0.9096 (t80) REVERT: C 27 LEU cc_start: 0.9492 (mt) cc_final: 0.9037 (mt) REVERT: C 33 ASP cc_start: 0.8685 (p0) cc_final: 0.8437 (p0) REVERT: C 86 MET cc_start: 0.9883 (ptp) cc_final: 0.9623 (ptp) REVERT: C 108 MET cc_start: 0.9642 (mtp) cc_final: 0.9297 (mtp) REVERT: C 120 PHE cc_start: 0.9064 (m-80) cc_final: 0.8596 (m-80) REVERT: C 123 ILE cc_start: 0.9406 (tt) cc_final: 0.9168 (tt) REVERT: C 130 HIS cc_start: 0.9428 (t70) cc_final: 0.9003 (t70) REVERT: C 137 GLN cc_start: 0.9829 (mm-40) cc_final: 0.9616 (tp-100) REVERT: C 139 ASP cc_start: 0.9130 (m-30) cc_final: 0.8865 (m-30) REVERT: D 1 MET cc_start: 0.9168 (mmp) cc_final: 0.8339 (tmm) REVERT: D 2 GLN cc_start: 0.9491 (pm20) cc_final: 0.8899 (pp30) REVERT: D 49 PHE cc_start: 0.9740 (m-80) cc_final: 0.9463 (m-80) REVERT: D 52 MET cc_start: 0.8992 (mtp) cc_final: 0.8074 (ttm) REVERT: D 86 MET cc_start: 0.9569 (pmm) cc_final: 0.9349 (pmm) REVERT: D 111 LYS cc_start: 0.9338 (mmpt) cc_final: 0.9119 (mmmt) REVERT: D 120 PHE cc_start: 0.9486 (m-80) cc_final: 0.9047 (m-10) REVERT: D 129 HIS cc_start: 0.9640 (m90) cc_final: 0.9399 (m170) REVERT: D 139 ASP cc_start: 0.9290 (m-30) cc_final: 0.8958 (m-30) REVERT: F 9 GLU cc_start: 0.9720 (tp30) cc_final: 0.9352 (tp30) REVERT: F 12 ASN cc_start: 0.9375 (m110) cc_final: 0.9091 (p0) REVERT: F 23 ASN cc_start: 0.8977 (OUTLIER) cc_final: 0.8739 (t0) REVERT: F 27 LEU cc_start: 0.9251 (mm) cc_final: 0.8867 (mm) REVERT: F 33 ASP cc_start: 0.8931 (p0) cc_final: 0.8635 (p0) REVERT: F 34 HIS cc_start: 0.9518 (t70) cc_final: 0.9304 (t70) REVERT: F 43 TYR cc_start: 0.9621 (t80) cc_final: 0.9418 (t80) REVERT: F 71 TYR cc_start: 0.9274 (m-10) cc_final: 0.8728 (m-80) REVERT: F 86 MET cc_start: 0.9744 (ptt) cc_final: 0.9463 (ptt) REVERT: F 98 ILE cc_start: 0.9361 (mm) cc_final: 0.9067 (mm) REVERT: F 102 ARG cc_start: 0.8721 (mtt180) cc_final: 0.8081 (mtp180) REVERT: F 109 ARG cc_start: 0.9392 (ttt-90) cc_final: 0.8404 (tpm170) REVERT: F 120 PHE cc_start: 0.9218 (m-80) cc_final: 0.8876 (m-80) REVERT: F 129 HIS cc_start: 0.9743 (m-70) cc_final: 0.9455 (m-70) REVERT: F 139 ASP cc_start: 0.9279 (m-30) cc_final: 0.9059 (m-30) REVERT: E 23 ASN cc_start: 0.9620 (m-40) cc_final: 0.9337 (t0) REVERT: E 26 PHE cc_start: 0.9490 (t80) cc_final: 0.9100 (t80) REVERT: E 49 PHE cc_start: 0.9801 (m-10) cc_final: 0.9591 (m-80) REVERT: E 52 MET cc_start: 0.9273 (mtm) cc_final: 0.8792 (mtt) REVERT: E 72 GLN cc_start: 0.9374 (pm20) cc_final: 0.9109 (pm20) REVERT: E 120 PHE cc_start: 0.9425 (m-10) cc_final: 0.9176 (m-10) REVERT: E 129 HIS cc_start: 0.9609 (m90) cc_final: 0.9324 (m90) REVERT: E 130 HIS cc_start: 0.9415 (t70) cc_final: 0.9066 (t70) REVERT: G 2 GLN cc_start: 0.9560 (mt0) cc_final: 0.9204 (pm20) REVERT: G 23 ASN cc_start: 0.9675 (m-40) cc_final: 0.9300 (m-40) REVERT: G 26 PHE cc_start: 0.9331 (t80) cc_final: 0.8780 (t80) REVERT: G 27 LEU cc_start: 0.9075 (mt) cc_final: 0.8397 (mt) REVERT: G 32 GLN cc_start: 0.9467 (pt0) cc_final: 0.9096 (pt0) REVERT: G 49 PHE cc_start: 0.9774 (m-10) cc_final: 0.9563 (m-80) REVERT: G 52 MET cc_start: 0.9191 (mtm) cc_final: 0.8903 (mtm) REVERT: G 56 GLU cc_start: 0.9681 (tt0) cc_final: 0.9349 (tp30) REVERT: G 60 ASP cc_start: 0.9639 (m-30) cc_final: 0.9317 (m-30) REVERT: G 120 PHE cc_start: 0.9409 (m-10) cc_final: 0.8708 (m-10) REVERT: H 19 LEU cc_start: 0.9739 (mt) cc_final: 0.9538 (mt) REVERT: H 23 ASN cc_start: 0.9723 (m-40) cc_final: 0.9282 (t0) REVERT: H 26 PHE cc_start: 0.9471 (t80) cc_final: 0.8839 (t80) REVERT: H 27 LEU cc_start: 0.9326 (mt) cc_final: 0.8647 (mt) REVERT: H 52 MET cc_start: 0.8679 (mtt) cc_final: 0.8403 (mtt) REVERT: H 72 GLN cc_start: 0.9481 (pm20) cc_final: 0.9227 (pm20) REVERT: H 86 MET cc_start: 0.9578 (pmm) cc_final: 0.9277 (pmm) REVERT: H 109 ARG cc_start: 0.9308 (mtp-110) cc_final: 0.9084 (mtm110) REVERT: I 1 MET cc_start: 0.9420 (mpp) cc_final: 0.8935 (mpp) REVERT: I 9 GLU cc_start: 0.9692 (tp30) cc_final: 0.9488 (tp30) REVERT: I 23 ASN cc_start: 0.9585 (m-40) cc_final: 0.9330 (m-40) REVERT: I 26 PHE cc_start: 0.9477 (t80) cc_final: 0.9084 (t80) REVERT: I 27 LEU cc_start: 0.9321 (mt) cc_final: 0.9021 (mt) REVERT: I 49 PHE cc_start: 0.9807 (m-80) cc_final: 0.9549 (m-80) REVERT: I 111 LYS cc_start: 0.9022 (mmpt) cc_final: 0.8748 (mmmt) REVERT: I 120 PHE cc_start: 0.9408 (m-80) cc_final: 0.8874 (m-80) REVERT: J 72 GLN cc_start: 0.9466 (pm20) cc_final: 0.9178 (pm20) REVERT: J 86 MET cc_start: 0.9748 (ptt) cc_final: 0.9432 (ptt) REVERT: J 120 PHE cc_start: 0.8913 (m-80) cc_final: 0.8693 (m-80) REVERT: J 130 HIS cc_start: 0.9445 (t-90) cc_final: 0.9000 (t-90) REVERT: K 1 MET cc_start: 0.9478 (mpp) cc_final: 0.8959 (mpp) REVERT: K 15 LEU cc_start: 0.9655 (mt) cc_final: 0.9453 (mt) REVERT: K 23 ASN cc_start: 0.9775 (m-40) cc_final: 0.9515 (t0) REVERT: K 26 PHE cc_start: 0.9220 (t80) cc_final: 0.8625 (t80) REVERT: K 61 ARG cc_start: 0.9696 (tpt170) cc_final: 0.9486 (ttt180) REVERT: K 73 ARG cc_start: 0.8312 (ptm-80) cc_final: 0.7894 (ptm-80) REVERT: K 75 PHE cc_start: 0.8998 (m-10) cc_final: 0.8468 (m-80) REVERT: K 100 ARG cc_start: 0.9484 (mmm160) cc_final: 0.9117 (mmm160) REVERT: K 111 LYS cc_start: 0.8927 (mmpt) cc_final: 0.8667 (mmmt) REVERT: K 120 PHE cc_start: 0.9366 (m-80) cc_final: 0.8790 (m-80) REVERT: K 129 HIS cc_start: 0.9700 (m90) cc_final: 0.9367 (m-70) REVERT: K 139 ASP cc_start: 0.9130 (m-30) cc_final: 0.8861 (m-30) REVERT: L 23 ASN cc_start: 0.9540 (m-40) cc_final: 0.9120 (m-40) REVERT: L 26 PHE cc_start: 0.9447 (t80) cc_final: 0.8767 (t80) REVERT: L 27 LEU cc_start: 0.9486 (mt) cc_final: 0.8850 (mt) REVERT: L 35 LYS cc_start: 0.9804 (mmtt) cc_final: 0.9581 (mmmm) REVERT: L 50 ASP cc_start: 0.9840 (m-30) cc_final: 0.9630 (m-30) REVERT: L 52 MET cc_start: 0.9541 (mtp) cc_final: 0.8832 (mtp) REVERT: L 53 ARG cc_start: 0.9078 (ttp-110) cc_final: 0.8787 (ptp-110) REVERT: L 75 PHE cc_start: 0.9050 (m-10) cc_final: 0.8509 (m-80) REVERT: L 120 PHE cc_start: 0.9284 (m-80) cc_final: 0.9018 (m-80) REVERT: L 130 HIS cc_start: 0.9293 (t70) cc_final: 0.8841 (t70) REVERT: L 139 ASP cc_start: 0.9137 (m-30) cc_final: 0.8927 (m-30) REVERT: L 150 LEU cc_start: 0.9813 (tp) cc_final: 0.9606 (tp) REVERT: L 156 GLN cc_start: 0.7109 (pt0) cc_final: 0.6828 (pt0) REVERT: M 1 MET cc_start: 0.9137 (mmm) cc_final: 0.8172 (mpp) REVERT: M 2 GLN cc_start: 0.9396 (mt0) cc_final: 0.8615 (pp30) REVERT: M 26 PHE cc_start: 0.9197 (t80) cc_final: 0.8584 (t80) REVERT: M 49 PHE cc_start: 0.9753 (m-80) cc_final: 0.9413 (m-80) REVERT: M 52 MET cc_start: 0.8969 (mtm) cc_final: 0.8665 (mtm) REVERT: M 111 LYS cc_start: 0.9176 (mmpt) cc_final: 0.8900 (mmmt) REVERT: M 120 PHE cc_start: 0.9527 (m-10) cc_final: 0.9233 (m-10) REVERT: M 123 ILE cc_start: 0.9442 (tt) cc_final: 0.9223 (tt) REVERT: M 129 HIS cc_start: 0.9592 (m90) cc_final: 0.9359 (m90) REVERT: M 130 HIS cc_start: 0.9235 (t-90) cc_final: 0.8776 (t-90) REVERT: M 139 ASP cc_start: 0.9472 (m-30) cc_final: 0.9270 (m-30) REVERT: M 150 LEU cc_start: 0.9842 (mm) cc_final: 0.9631 (tp) REVERT: N 2 GLN cc_start: 0.9526 (mt0) cc_final: 0.9218 (pm20) REVERT: N 23 ASN cc_start: 0.9548 (m-40) cc_final: 0.9325 (m-40) REVERT: N 26 PHE cc_start: 0.9370 (t80) cc_final: 0.8928 (t80) REVERT: N 76 HIS cc_start: 0.8719 (t-90) cc_final: 0.8511 (t-90) REVERT: N 86 MET cc_start: 0.9559 (pmm) cc_final: 0.9357 (pmm) REVERT: N 102 ARG cc_start: 0.8074 (mtt180) cc_final: 0.7817 (ptp-170) REVERT: N 108 MET cc_start: 0.9146 (ptt) cc_final: 0.8616 (ppp) REVERT: N 129 HIS cc_start: 0.9708 (m-70) cc_final: 0.9358 (m90) REVERT: N 139 ASP cc_start: 0.9342 (m-30) cc_final: 0.9065 (m-30) REVERT: O 1 MET cc_start: 0.9248 (mpp) cc_final: 0.8689 (mpp) REVERT: O 26 PHE cc_start: 0.9425 (t80) cc_final: 0.9198 (t80) REVERT: O 86 MET cc_start: 0.9796 (ptp) cc_final: 0.9529 (ptp) REVERT: O 102 ARG cc_start: 0.8559 (mtt180) cc_final: 0.7799 (mtp180) REVERT: O 108 MET cc_start: 0.9532 (ptp) cc_final: 0.9007 (ptt) REVERT: O 120 PHE cc_start: 0.9002 (m-80) cc_final: 0.8754 (m-80) REVERT: O 130 HIS cc_start: 0.9448 (t-90) cc_final: 0.9100 (t-170) REVERT: O 150 LEU cc_start: 0.9803 (mm) cc_final: 0.9511 (tp) REVERT: P 23 ASN cc_start: 0.9848 (m-40) cc_final: 0.9543 (m-40) REVERT: P 26 PHE cc_start: 0.9355 (t80) cc_final: 0.8737 (t80) REVERT: P 27 LEU cc_start: 0.9435 (mt) cc_final: 0.8922 (mt) REVERT: P 56 GLU cc_start: 0.9583 (tt0) cc_final: 0.9312 (tp30) REVERT: P 120 PHE cc_start: 0.9420 (m-80) cc_final: 0.9051 (m-80) REVERT: P 123 ILE cc_start: 0.9326 (mm) cc_final: 0.9116 (mm) REVERT: P 130 HIS cc_start: 0.9274 (t70) cc_final: 0.8787 (t70) REVERT: P 139 ASP cc_start: 0.9080 (m-30) cc_final: 0.8801 (m-30) REVERT: Q 23 ASN cc_start: 0.9687 (m-40) cc_final: 0.9162 (p0) REVERT: Q 26 PHE cc_start: 0.9450 (t80) cc_final: 0.9006 (t80) REVERT: Q 100 ARG cc_start: 0.9466 (mmm160) cc_final: 0.9043 (mmm160) REVERT: Q 111 LYS cc_start: 0.9304 (mmpt) cc_final: 0.9042 (mmmt) REVERT: Q 139 ASP cc_start: 0.9294 (m-30) cc_final: 0.9059 (m-30) REVERT: R 2 GLN cc_start: 0.9582 (mt0) cc_final: 0.9039 (pp30) REVERT: R 49 PHE cc_start: 0.9639 (m-80) cc_final: 0.9266 (m-80) REVERT: R 52 MET cc_start: 0.8922 (mtp) cc_final: 0.8636 (ttm) REVERT: R 86 MET cc_start: 0.9834 (ptt) cc_final: 0.9547 (ptt) REVERT: R 102 ARG cc_start: 0.8172 (mtt180) cc_final: 0.7878 (ptm160) REVERT: R 120 PHE cc_start: 0.9376 (m-80) cc_final: 0.9132 (m-80) REVERT: R 123 ILE cc_start: 0.9490 (mm) cc_final: 0.8987 (mm) REVERT: R 127 GLU cc_start: 0.9425 (mm-30) cc_final: 0.9115 (mm-30) REVERT: R 139 ASP cc_start: 0.9419 (m-30) cc_final: 0.9109 (m-30) REVERT: R 155 GLU cc_start: 0.9038 (tp30) cc_final: 0.8463 (tm-30) REVERT: S 10 PHE cc_start: 0.9554 (m-80) cc_final: 0.9174 (m-80) REVERT: S 27 LEU cc_start: 0.9286 (mt) cc_final: 0.8896 (mt) REVERT: S 45 ARG cc_start: 0.9371 (ttt90) cc_final: 0.8917 (tpp80) REVERT: S 86 MET cc_start: 0.9765 (ptt) cc_final: 0.9515 (ptt) REVERT: S 120 PHE cc_start: 0.9192 (m-80) cc_final: 0.8693 (m-80) REVERT: S 130 HIS cc_start: 0.9337 (t70) cc_final: 0.8854 (t70) REVERT: S 137 GLN cc_start: 0.9785 (mm-40) cc_final: 0.9397 (tp-100) REVERT: S 139 ASP cc_start: 0.9211 (m-30) cc_final: 0.8960 (m-30) REVERT: S 141 ILE cc_start: 0.9517 (mt) cc_final: 0.9284 (mt) REVERT: T 23 ASN cc_start: 0.9650 (m-40) cc_final: 0.9403 (t0) REVERT: T 26 PHE cc_start: 0.9434 (t80) cc_final: 0.8943 (t80) REVERT: T 27 LEU cc_start: 0.9232 (mt) cc_final: 0.9002 (mt) REVERT: T 32 GLN cc_start: 0.9527 (pt0) cc_final: 0.9262 (pt0) REVERT: T 39 LYS cc_start: 0.9719 (mtmm) cc_final: 0.9444 (mtmm) REVERT: T 52 MET cc_start: 0.9194 (mtp) cc_final: 0.8694 (ttp) REVERT: T 102 ARG cc_start: 0.8327 (mtt180) cc_final: 0.7990 (mtp85) REVERT: T 111 LYS cc_start: 0.8987 (mmpt) cc_final: 0.8715 (mmmt) REVERT: T 120 PHE cc_start: 0.9402 (m-10) cc_final: 0.9193 (m-10) REVERT: T 129 HIS cc_start: 0.9665 (m90) cc_final: 0.9362 (m90) REVERT: T 130 HIS cc_start: 0.9539 (t70) cc_final: 0.9144 (t70) REVERT: U 24 GLN cc_start: 0.9638 (tt0) cc_final: 0.9245 (tp-100) REVERT: U 26 PHE cc_start: 0.9316 (t80) cc_final: 0.8845 (t80) REVERT: U 27 LEU cc_start: 0.9493 (tp) cc_final: 0.9018 (mt) REVERT: U 52 MET cc_start: 0.9354 (ttm) cc_final: 0.9134 (ttm) REVERT: U 61 ARG cc_start: 0.9674 (tpt-90) cc_final: 0.9403 (ttt90) REVERT: U 73 ARG cc_start: 0.9445 (mtm110) cc_final: 0.9173 (ptm-80) REVERT: U 86 MET cc_start: 0.9788 (ptt) cc_final: 0.9499 (ptt) REVERT: U 139 ASP cc_start: 0.9415 (m-30) cc_final: 0.9153 (m-30) REVERT: V 23 ASN cc_start: 0.9715 (m-40) cc_final: 0.9476 (t0) REVERT: V 26 PHE cc_start: 0.9505 (t80) cc_final: 0.8982 (t80) REVERT: V 27 LEU cc_start: 0.9498 (mt) cc_final: 0.9168 (mt) REVERT: V 33 ASP cc_start: 0.8612 (p0) cc_final: 0.8378 (p0) REVERT: V 71 TYR cc_start: 0.8809 (m-80) cc_final: 0.8525 (m-80) REVERT: V 75 PHE cc_start: 0.9323 (m-10) cc_final: 0.8776 (m-80) REVERT: V 100 ARG cc_start: 0.9328 (mmm160) cc_final: 0.9109 (mmm-85) REVERT: V 109 ARG cc_start: 0.9390 (mtm180) cc_final: 0.9074 (mtm110) REVERT: V 139 ASP cc_start: 0.9186 (m-30) cc_final: 0.8869 (m-30) REVERT: W 23 ASN cc_start: 0.9672 (m-40) cc_final: 0.9431 (t0) REVERT: W 26 PHE cc_start: 0.9119 (t80) cc_final: 0.8695 (t80) REVERT: W 32 GLN cc_start: 0.9235 (pt0) cc_final: 0.8717 (pt0) REVERT: W 56 GLU cc_start: 0.9604 (tt0) cc_final: 0.9306 (tp30) REVERT: W 60 ASP cc_start: 0.9573 (m-30) cc_final: 0.9362 (m-30) REVERT: W 86 MET cc_start: 0.9755 (ptt) cc_final: 0.9375 (ptt) REVERT: W 102 ARG cc_start: 0.8181 (mtt180) cc_final: 0.7763 (ptm160) REVERT: W 120 PHE cc_start: 0.9477 (m-80) cc_final: 0.9102 (m-80) REVERT: W 130 HIS cc_start: 0.9569 (t-90) cc_final: 0.9009 (t-170) REVERT: W 137 GLN cc_start: 0.9738 (mm-40) cc_final: 0.9498 (tp-100) REVERT: X 27 LEU cc_start: 0.9087 (mt) cc_final: 0.8684 (mt) REVERT: X 49 PHE cc_start: 0.9760 (m-80) cc_final: 0.9472 (m-10) REVERT: X 102 ARG cc_start: 0.8270 (mtt180) cc_final: 0.7937 (mtp85) REVERT: X 120 PHE cc_start: 0.9264 (m-80) cc_final: 0.9040 (m-80) REVERT: X 123 ILE cc_start: 0.9553 (mm) cc_final: 0.9351 (mm) REVERT: X 129 HIS cc_start: 0.9586 (m90) cc_final: 0.9327 (m90) outliers start: 10 outliers final: 7 residues processed: 1464 average time/residue: 0.2278 time to fit residues: 499.4706 Evaluate side-chains 1170 residues out of total 3358 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 8 poor density : 1162 time to evaluate : 1.258 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 360 random chunks: chunk 252 optimal weight: 7.9990 chunk 203 optimal weight: 0.8980 chunk 197 optimal weight: 9.9990 chunk 46 optimal weight: 3.9990 chunk 201 optimal weight: 5.9990 chunk 51 optimal weight: 0.9990 chunk 168 optimal weight: 10.0000 chunk 319 optimal weight: 7.9990 chunk 269 optimal weight: 4.9990 chunk 112 optimal weight: 20.0000 chunk 281 optimal weight: 6.9990 overall best weight: 3.3788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 34 HIS ** B 24 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 156 GLN ** C 14 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 23 ASN ** F 24 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 24 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 34 HIS E 156 GLN ** H 28 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 24 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 156 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 34 HIS L 156 GLN M 34 HIS M 156 GLN N 130 HIS O 34 HIS O 129 HIS P 28 HIS Q 34 HIS Q 118 ASN Q 156 GLN ** R 23 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 118 ASN R 130 HIS ** S 23 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 34 HIS T 34 HIS ** V 14 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 24 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 28 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** W 34 HIS W 129 HIS ** X 14 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** X 23 ASN X 34 HIS Total number of N/Q/H flips: 24 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3392 r_free = 0.3392 target = 0.069683 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 33)----------------| | r_work = 0.3002 r_free = 0.3002 target = 0.049074 restraints weight = 143119.733| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 28)----------------| | r_work = 0.3034 r_free = 0.3034 target = 0.050743 restraints weight = 112884.917| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 28)----------------| | r_work = 0.3060 r_free = 0.3060 target = 0.052140 restraints weight = 93570.345| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 29)----------------| | r_work = 0.3081 r_free = 0.3081 target = 0.053234 restraints weight = 80176.383| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 28)----------------| | r_work = 0.3098 r_free = 0.3098 target = 0.054130 restraints weight = 70676.451| |-----------------------------------------------------------------------------| r_work (final): 0.3106 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8668 moved from start: 0.7314 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.255 32100 Z= 0.169 Angle : 0.881 38.549 43500 Z= 0.411 Chirality : 0.043 0.254 4829 Planarity : 0.004 0.142 5615 Dihedral : 8.142 89.808 4222 Min Nonbonded Distance : 2.108 Molprobity Statistics. All-atom Clashscore : 17.45 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.32 % Favored : 97.68 % Rotamer: Outliers : 0.06 % Allowed : 0.54 % Favored : 99.40 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z 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: -0.73 (0.13), residues: 3742 helix: -0.06 (0.09), residues: 3079 sheet: None (None), residues: 0 loop : -1.91 (0.22), residues: 663 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.021 0.001 ARG R 45 TYR 0.022 0.002 TYR V 149 PHE 0.040 0.002 PHE G 10 TRP 0.005 0.001 TRP D 37 HIS 0.009 0.001 HIS S 54 Details of bonding type rmsd covalent geometry : bond 0.00417 (32072) covalent geometry : angle 0.88135 (43500) hydrogen bonds : bond 0.04198 ( 1930) hydrogen bonds : angle 5.11387 ( 5790) Misc. bond : bond 0.00585 ( 28) Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 8074.15 seconds wall clock time: 138 minutes 57.34 seconds (8337.34 seconds total)