Starting phenix.real_space_refine on Fri Mar 15 07:55:52 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6n1h_8902/03_2024/6n1h_8902.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6n1h_8902/03_2024/6n1h_8902.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.17 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6n1h_8902/03_2024/6n1h_8902.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6n1h_8902/03_2024/6n1h_8902.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6n1h_8902/03_2024/6n1h_8902.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6n1h_8902/03_2024/6n1h_8902.pdb" } resolution = 3.17 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.003 sd= 0.025 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 4 Type Number sf(0) Gaussians S 32 5.16 5 C 7040 2.51 5 N 1919 2.21 5 O 2000 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "A ARG 119": "NH1" <-> "NH2" Residue "A TYR 187": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A ARG 194": "NH1" <-> "NH2" Residue "B ARG 119": "NH1" <-> "NH2" Residue "B TYR 187": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ARG 194": "NH1" <-> "NH2" Residue "C ARG 119": "NH1" <-> "NH2" Residue "C TYR 187": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C ARG 194": "NH1" <-> "NH2" Residue "D ARG 119": "NH1" <-> "NH2" Residue "D TYR 187": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D ARG 194": "NH1" <-> "NH2" Residue "E ARG 119": "NH1" <-> "NH2" Residue "E TYR 187": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E ARG 194": "NH1" <-> "NH2" Residue "F ARG 119": "NH1" <-> "NH2" Residue "F TYR 187": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F ARG 194": "NH1" <-> "NH2" Residue "G ARG 119": "NH1" <-> "NH2" Residue "G TYR 187": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G ARG 194": "NH1" <-> "NH2" Residue "H ARG 119": "NH1" <-> "NH2" Residue "H TYR 187": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H ARG 194": "NH1" <-> "NH2" Residue "I ARG 119": "NH1" <-> "NH2" Residue "I TYR 187": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I ARG 194": "NH1" <-> "NH2" Residue "J ARG 119": "NH1" <-> "NH2" Residue "J TYR 187": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J ARG 194": "NH1" <-> "NH2" Residue "K ARG 119": "NH1" <-> "NH2" Residue "K TYR 187": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K ARG 194": "NH1" <-> "NH2" Residue "L ARG 119": "NH1" <-> "NH2" Residue "L TYR 187": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L ARG 194": "NH1" <-> "NH2" Residue "M ARG 119": "NH1" <-> "NH2" Residue "M TYR 187": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M ARG 194": "NH1" <-> "NH2" Residue "N ARG 119": "NH1" <-> "NH2" Residue "N TYR 187": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N ARG 194": "NH1" <-> "NH2" Residue "O ARG 119": "NH1" <-> "NH2" Residue "O TYR 187": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O ARG 194": "NH1" <-> "NH2" Residue "P ARG 119": "NH1" <-> "NH2" Residue "P TYR 187": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P ARG 194": "NH1" <-> "NH2" Time to flip residues: 0.04s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/chem_data/mon_lib" Total number of atoms: 10991 Number of models: 1 Model: "" Number of chains: 16 Chain: "A" Number of atoms: 686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 83, 686 Classifications: {'peptide': 83} Link IDs: {'PTRANS': 3, 'TRANS': 79} Unresolved chain link dihedrals: 1 Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 6 Unresolved non-hydrogen dihedrals: 1 Unresolved non-hydrogen chiralities: 3 Chain: "B" Number of atoms: 687 Number of conformers: 1 Conformer: "" Number of residues, atoms: 83, 687 Classifications: {'peptide': 83} Link IDs: {'PTRANS': 3, 'TRANS': 79} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 2 Chain: "C" Number of atoms: 687 Number of conformers: 1 Conformer: "" Number of residues, atoms: 83, 687 Classifications: {'peptide': 83} Link IDs: {'PTRANS': 3, 'TRANS': 79} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 2 Chain: "D" Number of atoms: 687 Number of conformers: 1 Conformer: "" Number of residues, atoms: 83, 687 Classifications: {'peptide': 83} Link IDs: {'PTRANS': 3, 'TRANS': 79} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 2 Chain: "E" Number of atoms: 687 Number of conformers: 1 Conformer: "" Number of residues, atoms: 83, 687 Classifications: {'peptide': 83} Link IDs: {'PTRANS': 3, 'TRANS': 79} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 2 Chain: "F" Number of atoms: 687 Number of conformers: 1 Conformer: "" Number of residues, atoms: 83, 687 Classifications: {'peptide': 83} Link IDs: {'PTRANS': 3, 'TRANS': 79} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 2 Chain: "G" Number of atoms: 687 Number of conformers: 1 Conformer: "" Number of residues, atoms: 83, 687 Classifications: {'peptide': 83} Link IDs: {'PTRANS': 3, 'TRANS': 79} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 2 Chain: "H" Number of atoms: 687 Number of conformers: 1 Conformer: "" Number of residues, atoms: 83, 687 Classifications: {'peptide': 83} Link IDs: {'PTRANS': 3, 'TRANS': 79} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 2 Chain: "I" Number of atoms: 687 Number of conformers: 1 Conformer: "" Number of residues, atoms: 83, 687 Classifications: {'peptide': 83} Link IDs: {'PTRANS': 3, 'TRANS': 79} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 2 Chain: "J" Number of atoms: 687 Number of conformers: 1 Conformer: "" Number of residues, atoms: 83, 687 Classifications: {'peptide': 83} Link IDs: {'PTRANS': 3, 'TRANS': 79} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 2 Chain: "K" Number of atoms: 687 Number of conformers: 1 Conformer: "" Number of residues, atoms: 83, 687 Classifications: {'peptide': 83} Link IDs: {'PTRANS': 3, 'TRANS': 79} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 2 Chain: "L" Number of atoms: 687 Number of conformers: 1 Conformer: "" Number of residues, atoms: 83, 687 Classifications: {'peptide': 83} Link IDs: {'PTRANS': 3, 'TRANS': 79} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 2 Chain: "M" Number of atoms: 687 Number of conformers: 1 Conformer: "" Number of residues, atoms: 83, 687 Classifications: {'peptide': 83} Link IDs: {'PTRANS': 3, 'TRANS': 79} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 2 Chain: "N" Number of atoms: 687 Number of conformers: 1 Conformer: "" Number of residues, atoms: 83, 687 Classifications: {'peptide': 83} Link IDs: {'PTRANS': 3, 'TRANS': 79} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 2 Chain: "O" Number of atoms: 687 Number of conformers: 1 Conformer: "" Number of residues, atoms: 83, 687 Classifications: {'peptide': 83} Link IDs: {'PTRANS': 3, 'TRANS': 79} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 2 Chain: "P" Number of atoms: 687 Number of conformers: 1 Conformer: "" Number of residues, atoms: 83, 687 Classifications: {'peptide': 83} Link IDs: {'PTRANS': 3, 'TRANS': 79} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen chiralities: 2 Time building chain proxies: 5.98, per 1000 atoms: 0.54 Number of scatterers: 10991 At special positions: 0 Unit cell: (92.4, 91.08, 113.52, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 4 Type Number sf(0) S 32 16.00 O 2000 8.00 N 1919 7.00 C 7040 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=0, symmetry=0 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.50 Amino acid : False - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 4.10 Conformation dependent library (CDL) restraints added in 1.9 seconds 2592 Ramachandran restraints generated. 1296 Oldfield, 0 Emsley, 1296 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 2622 Finding SS restraints... Secondary structure from input PDB file: 128 helices and 0 sheets defined 88.0% alpha, 0.0% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 1.17 Creating SS restraints... Processing helix chain 'A' and resid 112 through 118 removed outlier: 4.032A pdb=" N ASP A 116 " --> pdb=" O LEU A 112 " (cutoff:3.500A) Processing helix chain 'A' and resid 118 through 126 removed outlier: 3.583A pdb=" N ALA A 124 " --> pdb=" O ALA A 120 " (cutoff:3.500A) removed outlier: 3.691A pdb=" N VAL A 126 " --> pdb=" O LEU A 122 " (cutoff:3.500A) Processing helix chain 'A' and resid 128 through 137 removed outlier: 3.892A pdb=" N ASP A 134 " --> pdb=" O GLU A 130 " (cutoff:3.500A) Processing helix chain 'A' and resid 142 through 150 removed outlier: 3.541A pdb=" N ALA A 148 " --> pdb=" O GLU A 144 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N VAL A 149 " --> pdb=" O GLN A 145 " (cutoff:3.500A) removed outlier: 3.614A pdb=" N ARG A 150 " --> pdb=" O TYR A 146 " (cutoff:3.500A) Processing helix chain 'A' and resid 154 through 163 removed outlier: 3.733A pdb=" N MET A 159 " --> pdb=" O ASN A 155 " (cutoff:3.500A) Processing helix chain 'A' and resid 165 through 169 Processing helix chain 'A' and resid 170 through 185 removed outlier: 3.678A pdb=" N ASP A 175 " --> pdb=" O TRP A 171 " (cutoff:3.500A) removed outlier: 4.632A pdb=" N LEU A 176 " --> pdb=" O THR A 172 " (cutoff:3.500A) Processing helix chain 'A' and resid 187 through 194 Processing helix chain 'B' and resid 113 through 118 Processing helix chain 'B' and resid 118 through 126 removed outlier: 3.583A pdb=" N ALA B 124 " --> pdb=" O ALA B 120 " (cutoff:3.500A) removed outlier: 3.691A pdb=" N VAL B 126 " --> pdb=" O LEU B 122 " (cutoff:3.500A) Processing helix chain 'B' and resid 128 through 137 removed outlier: 3.892A pdb=" N ASP B 134 " --> pdb=" O GLU B 130 " (cutoff:3.500A) Processing helix chain 'B' and resid 142 through 150 removed outlier: 3.541A pdb=" N ALA B 148 " --> pdb=" O GLU B 144 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N VAL B 149 " --> pdb=" O GLN B 145 " (cutoff:3.500A) removed outlier: 3.614A pdb=" N ARG B 150 " --> pdb=" O TYR B 146 " (cutoff:3.500A) Processing helix chain 'B' and resid 154 through 163 removed outlier: 3.732A pdb=" N MET B 159 " --> pdb=" O ASN B 155 " (cutoff:3.500A) Processing helix chain 'B' and resid 165 through 169 Processing helix chain 'B' and resid 170 through 185 removed outlier: 3.679A pdb=" N ASP B 175 " --> pdb=" O TRP B 171 " (cutoff:3.500A) removed outlier: 4.632A pdb=" N LEU B 176 " --> pdb=" O THR B 172 " (cutoff:3.500A) Processing helix chain 'B' and resid 187 through 194 Processing helix chain 'C' and resid 113 through 118 Processing helix chain 'C' and resid 118 through 126 removed outlier: 3.583A pdb=" N ALA C 124 " --> pdb=" O ALA C 120 " (cutoff:3.500A) removed outlier: 3.690A pdb=" N VAL C 126 " --> pdb=" O LEU C 122 " (cutoff:3.500A) Processing helix chain 'C' and resid 128 through 137 removed outlier: 3.891A pdb=" N ASP C 134 " --> pdb=" O GLU C 130 " (cutoff:3.500A) Processing helix chain 'C' and resid 142 through 150 removed outlier: 3.540A pdb=" N ALA C 148 " --> pdb=" O GLU C 144 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N VAL C 149 " --> pdb=" O GLN C 145 " (cutoff:3.500A) removed outlier: 3.614A pdb=" N ARG C 150 " --> pdb=" O TYR C 146 " (cutoff:3.500A) Processing helix chain 'C' and resid 154 through 163 removed outlier: 3.733A pdb=" N MET C 159 " --> pdb=" O ASN C 155 " (cutoff:3.500A) Processing helix chain 'C' and resid 165 through 169 Processing helix chain 'C' and resid 170 through 185 removed outlier: 3.679A pdb=" N ASP C 175 " --> pdb=" O TRP C 171 " (cutoff:3.500A) removed outlier: 4.632A pdb=" N LEU C 176 " --> pdb=" O THR C 172 " (cutoff:3.500A) Processing helix chain 'C' and resid 187 through 194 Processing helix chain 'D' and resid 113 through 118 Processing helix chain 'D' and resid 118 through 126 removed outlier: 3.583A pdb=" N ALA D 124 " --> pdb=" O ALA D 120 " (cutoff:3.500A) removed outlier: 3.692A pdb=" N VAL D 126 " --> pdb=" O LEU D 122 " (cutoff:3.500A) Processing helix chain 'D' and resid 128 through 137 removed outlier: 3.892A pdb=" N ASP D 134 " --> pdb=" O GLU D 130 " (cutoff:3.500A) Processing helix chain 'D' and resid 142 through 150 removed outlier: 3.540A pdb=" N ALA D 148 " --> pdb=" O GLU D 144 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N VAL D 149 " --> pdb=" O GLN D 145 " (cutoff:3.500A) removed outlier: 3.614A pdb=" N ARG D 150 " --> pdb=" O TYR D 146 " (cutoff:3.500A) Processing helix chain 'D' and resid 154 through 163 removed outlier: 3.732A pdb=" N MET D 159 " --> pdb=" O ASN D 155 " (cutoff:3.500A) Processing helix chain 'D' and resid 165 through 169 Processing helix chain 'D' and resid 170 through 185 removed outlier: 3.679A pdb=" N ASP D 175 " --> pdb=" O TRP D 171 " (cutoff:3.500A) removed outlier: 4.632A pdb=" N LEU D 176 " --> pdb=" O THR D 172 " (cutoff:3.500A) Processing helix chain 'D' and resid 187 through 194 Processing helix chain 'E' and resid 113 through 118 Processing helix chain 'E' and resid 118 through 126 removed outlier: 3.583A pdb=" N ALA E 124 " --> pdb=" O ALA E 120 " (cutoff:3.500A) removed outlier: 3.691A pdb=" N VAL E 126 " --> pdb=" O LEU E 122 " (cutoff:3.500A) Processing helix chain 'E' and resid 128 through 137 removed outlier: 3.892A pdb=" N ASP E 134 " --> pdb=" O GLU E 130 " (cutoff:3.500A) Processing helix chain 'E' and resid 142 through 150 removed outlier: 3.541A pdb=" N ALA E 148 " --> pdb=" O GLU E 144 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N VAL E 149 " --> pdb=" O GLN E 145 " (cutoff:3.500A) removed outlier: 3.613A pdb=" N ARG E 150 " --> pdb=" O TYR E 146 " (cutoff:3.500A) Processing helix chain 'E' and resid 154 through 163 removed outlier: 3.732A pdb=" N MET E 159 " --> pdb=" O ASN E 155 " (cutoff:3.500A) Processing helix chain 'E' and resid 165 through 169 Processing helix chain 'E' and resid 170 through 185 removed outlier: 3.679A pdb=" N ASP E 175 " --> pdb=" O TRP E 171 " (cutoff:3.500A) removed outlier: 4.632A pdb=" N LEU E 176 " --> pdb=" O THR E 172 " (cutoff:3.500A) Processing helix chain 'E' and resid 187 through 194 Processing helix chain 'F' and resid 113 through 118 Processing helix chain 'F' and resid 118 through 126 removed outlier: 3.583A pdb=" N ALA F 124 " --> pdb=" O ALA F 120 " (cutoff:3.500A) removed outlier: 3.690A pdb=" N VAL F 126 " --> pdb=" O LEU F 122 " (cutoff:3.500A) Processing helix chain 'F' and resid 128 through 137 removed outlier: 3.892A pdb=" N ASP F 134 " --> pdb=" O GLU F 130 " (cutoff:3.500A) Processing helix chain 'F' and resid 142 through 150 removed outlier: 3.541A pdb=" N ALA F 148 " --> pdb=" O GLU F 144 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N VAL F 149 " --> pdb=" O GLN F 145 " (cutoff:3.500A) removed outlier: 3.614A pdb=" N ARG F 150 " --> pdb=" O TYR F 146 " (cutoff:3.500A) Processing helix chain 'F' and resid 154 through 163 removed outlier: 3.733A pdb=" N MET F 159 " --> pdb=" O ASN F 155 " (cutoff:3.500A) Processing helix chain 'F' and resid 165 through 169 Processing helix chain 'F' and resid 170 through 185 removed outlier: 3.679A pdb=" N ASP F 175 " --> pdb=" O TRP F 171 " (cutoff:3.500A) removed outlier: 4.632A pdb=" N LEU F 176 " --> pdb=" O THR F 172 " (cutoff:3.500A) Processing helix chain 'F' and resid 187 through 194 Processing helix chain 'G' and resid 113 through 118 Processing helix chain 'G' and resid 118 through 126 removed outlier: 3.583A pdb=" N ALA G 124 " --> pdb=" O ALA G 120 " (cutoff:3.500A) removed outlier: 3.691A pdb=" N VAL G 126 " --> pdb=" O LEU G 122 " (cutoff:3.500A) Processing helix chain 'G' and resid 128 through 137 removed outlier: 3.891A pdb=" N ASP G 134 " --> pdb=" O GLU G 130 " (cutoff:3.500A) Processing helix chain 'G' and resid 142 through 150 removed outlier: 3.541A pdb=" N ALA G 148 " --> pdb=" O GLU G 144 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N VAL G 149 " --> pdb=" O GLN G 145 " (cutoff:3.500A) removed outlier: 3.613A pdb=" N ARG G 150 " --> pdb=" O TYR G 146 " (cutoff:3.500A) Processing helix chain 'G' and resid 154 through 163 removed outlier: 3.733A pdb=" N MET G 159 " --> pdb=" O ASN G 155 " (cutoff:3.500A) Processing helix chain 'G' and resid 165 through 169 Processing helix chain 'G' and resid 170 through 185 removed outlier: 3.679A pdb=" N ASP G 175 " --> pdb=" O TRP G 171 " (cutoff:3.500A) removed outlier: 4.632A pdb=" N LEU G 176 " --> pdb=" O THR G 172 " (cutoff:3.500A) Processing helix chain 'G' and resid 187 through 194 Processing helix chain 'H' and resid 113 through 118 Processing helix chain 'H' and resid 118 through 126 removed outlier: 3.583A pdb=" N ALA H 124 " --> pdb=" O ALA H 120 " (cutoff:3.500A) removed outlier: 3.691A pdb=" N VAL H 126 " --> pdb=" O LEU H 122 " (cutoff:3.500A) Processing helix chain 'H' and resid 128 through 137 removed outlier: 3.891A pdb=" N ASP H 134 " --> pdb=" O GLU H 130 " (cutoff:3.500A) Processing helix chain 'H' and resid 142 through 150 removed outlier: 3.541A pdb=" N ALA H 148 " --> pdb=" O GLU H 144 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N VAL H 149 " --> pdb=" O GLN H 145 " (cutoff:3.500A) removed outlier: 3.614A pdb=" N ARG H 150 " --> pdb=" O TYR H 146 " (cutoff:3.500A) Processing helix chain 'H' and resid 154 through 163 removed outlier: 3.732A pdb=" N MET H 159 " --> pdb=" O ASN H 155 " (cutoff:3.500A) Processing helix chain 'H' and resid 165 through 169 Processing helix chain 'H' and resid 170 through 185 removed outlier: 3.679A pdb=" N ASP H 175 " --> pdb=" O TRP H 171 " (cutoff:3.500A) removed outlier: 4.632A pdb=" N LEU H 176 " --> pdb=" O THR H 172 " (cutoff:3.500A) Processing helix chain 'H' and resid 187 through 194 Processing helix chain 'I' and resid 113 through 118 Processing helix chain 'I' and resid 118 through 126 removed outlier: 3.583A pdb=" N ALA I 124 " --> pdb=" O ALA I 120 " (cutoff:3.500A) removed outlier: 3.691A pdb=" N VAL I 126 " --> pdb=" O LEU I 122 " (cutoff:3.500A) Processing helix chain 'I' and resid 128 through 137 removed outlier: 3.892A pdb=" N ASP I 134 " --> pdb=" O GLU I 130 " (cutoff:3.500A) Processing helix chain 'I' and resid 142 through 150 removed outlier: 3.541A pdb=" N ALA I 148 " --> pdb=" O GLU I 144 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N VAL I 149 " --> pdb=" O GLN I 145 " (cutoff:3.500A) removed outlier: 3.614A pdb=" N ARG I 150 " --> pdb=" O TYR I 146 " (cutoff:3.500A) Processing helix chain 'I' and resid 154 through 163 removed outlier: 3.732A pdb=" N MET I 159 " --> pdb=" O ASN I 155 " (cutoff:3.500A) Processing helix chain 'I' and resid 165 through 169 Processing helix chain 'I' and resid 170 through 185 removed outlier: 3.678A pdb=" N ASP I 175 " --> pdb=" O TRP I 171 " (cutoff:3.500A) removed outlier: 4.632A pdb=" N LEU I 176 " --> pdb=" O THR I 172 " (cutoff:3.500A) Processing helix chain 'I' and resid 187 through 194 Processing helix chain 'J' and resid 113 through 118 Processing helix chain 'J' and resid 118 through 126 removed outlier: 3.583A pdb=" N ALA J 124 " --> pdb=" O ALA J 120 " (cutoff:3.500A) removed outlier: 3.691A pdb=" N VAL J 126 " --> pdb=" O LEU J 122 " (cutoff:3.500A) Processing helix chain 'J' and resid 128 through 137 removed outlier: 3.891A pdb=" N ASP J 134 " --> pdb=" O GLU J 130 " (cutoff:3.500A) Processing helix chain 'J' and resid 142 through 150 removed outlier: 3.542A pdb=" N ALA J 148 " --> pdb=" O GLU J 144 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N VAL J 149 " --> pdb=" O GLN J 145 " (cutoff:3.500A) removed outlier: 3.614A pdb=" N ARG J 150 " --> pdb=" O TYR J 146 " (cutoff:3.500A) Processing helix chain 'J' and resid 154 through 163 removed outlier: 3.732A pdb=" N MET J 159 " --> pdb=" O ASN J 155 " (cutoff:3.500A) Processing helix chain 'J' and resid 165 through 169 Processing helix chain 'J' and resid 170 through 185 removed outlier: 3.679A pdb=" N ASP J 175 " --> pdb=" O TRP J 171 " (cutoff:3.500A) removed outlier: 4.632A pdb=" N LEU J 176 " --> pdb=" O THR J 172 " (cutoff:3.500A) Processing helix chain 'J' and resid 187 through 194 Processing helix chain 'K' and resid 113 through 118 Processing helix chain 'K' and resid 118 through 126 removed outlier: 3.583A pdb=" N ALA K 124 " --> pdb=" O ALA K 120 " (cutoff:3.500A) removed outlier: 3.691A pdb=" N VAL K 126 " --> pdb=" O LEU K 122 " (cutoff:3.500A) Processing helix chain 'K' and resid 128 through 137 removed outlier: 3.892A pdb=" N ASP K 134 " --> pdb=" O GLU K 130 " (cutoff:3.500A) Processing helix chain 'K' and resid 142 through 150 removed outlier: 3.541A pdb=" N ALA K 148 " --> pdb=" O GLU K 144 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N VAL K 149 " --> pdb=" O GLN K 145 " (cutoff:3.500A) removed outlier: 3.614A pdb=" N ARG K 150 " --> pdb=" O TYR K 146 " (cutoff:3.500A) Processing helix chain 'K' and resid 154 through 163 removed outlier: 3.732A pdb=" N MET K 159 " --> pdb=" O ASN K 155 " (cutoff:3.500A) Processing helix chain 'K' and resid 165 through 169 Processing helix chain 'K' and resid 170 through 185 removed outlier: 3.679A pdb=" N ASP K 175 " --> pdb=" O TRP K 171 " (cutoff:3.500A) removed outlier: 4.633A pdb=" N LEU K 176 " --> pdb=" O THR K 172 " (cutoff:3.500A) Processing helix chain 'K' and resid 187 through 194 Processing helix chain 'L' and resid 113 through 118 Processing helix chain 'L' and resid 118 through 126 removed outlier: 3.582A pdb=" N ALA L 124 " --> pdb=" O ALA L 120 " (cutoff:3.500A) removed outlier: 3.691A pdb=" N VAL L 126 " --> pdb=" O LEU L 122 " (cutoff:3.500A) Processing helix chain 'L' and resid 128 through 137 removed outlier: 3.891A pdb=" N ASP L 134 " --> pdb=" O GLU L 130 " (cutoff:3.500A) Processing helix chain 'L' and resid 142 through 150 removed outlier: 3.541A pdb=" N ALA L 148 " --> pdb=" O GLU L 144 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N VAL L 149 " --> pdb=" O GLN L 145 " (cutoff:3.500A) removed outlier: 3.614A pdb=" N ARG L 150 " --> pdb=" O TYR L 146 " (cutoff:3.500A) Processing helix chain 'L' and resid 154 through 163 removed outlier: 3.732A pdb=" N MET L 159 " --> pdb=" O ASN L 155 " (cutoff:3.500A) Processing helix chain 'L' and resid 165 through 169 Processing helix chain 'L' and resid 170 through 185 removed outlier: 3.678A pdb=" N ASP L 175 " --> pdb=" O TRP L 171 " (cutoff:3.500A) removed outlier: 4.632A pdb=" N LEU L 176 " --> pdb=" O THR L 172 " (cutoff:3.500A) Processing helix chain 'L' and resid 187 through 194 Processing helix chain 'M' and resid 113 through 118 Processing helix chain 'M' and resid 118 through 126 removed outlier: 3.583A pdb=" N ALA M 124 " --> pdb=" O ALA M 120 " (cutoff:3.500A) removed outlier: 3.691A pdb=" N VAL M 126 " --> pdb=" O LEU M 122 " (cutoff:3.500A) Processing helix chain 'M' and resid 128 through 137 removed outlier: 3.892A pdb=" N ASP M 134 " --> pdb=" O GLU M 130 " (cutoff:3.500A) Processing helix chain 'M' and resid 142 through 150 removed outlier: 3.541A pdb=" N ALA M 148 " --> pdb=" O GLU M 144 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N VAL M 149 " --> pdb=" O GLN M 145 " (cutoff:3.500A) removed outlier: 3.614A pdb=" N ARG M 150 " --> pdb=" O TYR M 146 " (cutoff:3.500A) Processing helix chain 'M' and resid 154 through 163 removed outlier: 3.732A pdb=" N MET M 159 " --> pdb=" O ASN M 155 " (cutoff:3.500A) Processing helix chain 'M' and resid 165 through 169 Processing helix chain 'M' and resid 170 through 185 removed outlier: 3.680A pdb=" N ASP M 175 " --> pdb=" O TRP M 171 " (cutoff:3.500A) removed outlier: 4.632A pdb=" N LEU M 176 " --> pdb=" O THR M 172 " (cutoff:3.500A) Processing helix chain 'M' and resid 187 through 194 Processing helix chain 'N' and resid 113 through 118 Processing helix chain 'N' and resid 118 through 126 removed outlier: 3.583A pdb=" N ALA N 124 " --> pdb=" O ALA N 120 " (cutoff:3.500A) removed outlier: 3.691A pdb=" N VAL N 126 " --> pdb=" O LEU N 122 " (cutoff:3.500A) Processing helix chain 'N' and resid 128 through 137 removed outlier: 3.892A pdb=" N ASP N 134 " --> pdb=" O GLU N 130 " (cutoff:3.500A) Processing helix chain 'N' and resid 142 through 150 removed outlier: 3.541A pdb=" N ALA N 148 " --> pdb=" O GLU N 144 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N VAL N 149 " --> pdb=" O GLN N 145 " (cutoff:3.500A) removed outlier: 3.613A pdb=" N ARG N 150 " --> pdb=" O TYR N 146 " (cutoff:3.500A) Processing helix chain 'N' and resid 154 through 163 removed outlier: 3.733A pdb=" N MET N 159 " --> pdb=" O ASN N 155 " (cutoff:3.500A) Processing helix chain 'N' and resid 165 through 169 Processing helix chain 'N' and resid 170 through 185 removed outlier: 3.679A pdb=" N ASP N 175 " --> pdb=" O TRP N 171 " (cutoff:3.500A) removed outlier: 4.632A pdb=" N LEU N 176 " --> pdb=" O THR N 172 " (cutoff:3.500A) Processing helix chain 'N' and resid 187 through 194 Processing helix chain 'O' and resid 113 through 118 Processing helix chain 'O' and resid 118 through 126 removed outlier: 3.583A pdb=" N ALA O 124 " --> pdb=" O ALA O 120 " (cutoff:3.500A) removed outlier: 3.691A pdb=" N VAL O 126 " --> pdb=" O LEU O 122 " (cutoff:3.500A) Processing helix chain 'O' and resid 128 through 137 removed outlier: 3.892A pdb=" N ASP O 134 " --> pdb=" O GLU O 130 " (cutoff:3.500A) Processing helix chain 'O' and resid 142 through 150 removed outlier: 3.541A pdb=" N ALA O 148 " --> pdb=" O GLU O 144 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N VAL O 149 " --> pdb=" O GLN O 145 " (cutoff:3.500A) removed outlier: 3.614A pdb=" N ARG O 150 " --> pdb=" O TYR O 146 " (cutoff:3.500A) Processing helix chain 'O' and resid 154 through 163 removed outlier: 3.733A pdb=" N MET O 159 " --> pdb=" O ASN O 155 " (cutoff:3.500A) Processing helix chain 'O' and resid 165 through 169 Processing helix chain 'O' and resid 170 through 185 removed outlier: 3.679A pdb=" N ASP O 175 " --> pdb=" O TRP O 171 " (cutoff:3.500A) removed outlier: 4.632A pdb=" N LEU O 176 " --> pdb=" O THR O 172 " (cutoff:3.500A) Processing helix chain 'O' and resid 187 through 194 Processing helix chain 'P' and resid 113 through 118 Processing helix chain 'P' and resid 118 through 126 removed outlier: 3.583A pdb=" N ALA P 124 " --> pdb=" O ALA P 120 " (cutoff:3.500A) removed outlier: 3.692A pdb=" N VAL P 126 " --> pdb=" O LEU P 122 " (cutoff:3.500A) Processing helix chain 'P' and resid 128 through 137 removed outlier: 3.891A pdb=" N ASP P 134 " --> pdb=" O GLU P 130 " (cutoff:3.500A) Processing helix chain 'P' and resid 142 through 150 removed outlier: 3.542A pdb=" N ALA P 148 " --> pdb=" O GLU P 144 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N VAL P 149 " --> pdb=" O GLN P 145 " (cutoff:3.500A) removed outlier: 3.614A pdb=" N ARG P 150 " --> pdb=" O TYR P 146 " (cutoff:3.500A) Processing helix chain 'P' and resid 154 through 163 removed outlier: 3.733A pdb=" N MET P 159 " --> pdb=" O ASN P 155 " (cutoff:3.500A) Processing helix chain 'P' and resid 165 through 169 Processing helix chain 'P' and resid 170 through 185 removed outlier: 3.678A pdb=" N ASP P 175 " --> pdb=" O TRP P 171 " (cutoff:3.500A) removed outlier: 4.632A pdb=" N LEU P 176 " --> pdb=" O THR P 172 " (cutoff:3.500A) Processing helix chain 'P' and resid 187 through 194 528 hydrogen bonds defined for protein. 1488 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: 2.62 Time building geometry restraints manager: 4.43 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.22 - 1.34: 3417 1.34 - 1.45: 1661 1.45 - 1.57: 6121 1.57 - 1.68: 0 1.68 - 1.80: 48 Bond restraints: 11247 Sorted by residual: bond pdb=" C THR E 166 " pdb=" N PRO E 167 " ideal model delta sigma weight residual 1.335 1.354 -0.019 1.19e-02 7.06e+03 2.67e+00 bond pdb=" C THR I 166 " pdb=" N PRO I 167 " ideal model delta sigma weight residual 1.335 1.354 -0.019 1.19e-02 7.06e+03 2.65e+00 bond pdb=" C THR K 166 " pdb=" N PRO K 167 " ideal model delta sigma weight residual 1.335 1.354 -0.019 1.19e-02 7.06e+03 2.61e+00 bond pdb=" C THR P 166 " pdb=" N PRO P 167 " ideal model delta sigma weight residual 1.335 1.353 -0.019 1.19e-02 7.06e+03 2.50e+00 bond pdb=" C THR G 166 " pdb=" N PRO G 167 " ideal model delta sigma weight residual 1.335 1.353 -0.019 1.19e-02 7.06e+03 2.50e+00 ... (remaining 11242 not shown) Histogram of bond angle deviations from ideal: 101.18 - 107.74: 475 107.74 - 114.29: 6146 114.29 - 120.85: 5344 120.85 - 127.40: 3119 127.40 - 133.96: 178 Bond angle restraints: 15262 Sorted by residual: angle pdb=" C THR A 154 " pdb=" N ASN A 155 " pdb=" CA ASN A 155 " ideal model delta sigma weight residual 120.06 126.50 -6.44 1.19e+00 7.06e-01 2.93e+01 angle pdb=" C THR H 154 " pdb=" N ASN H 155 " pdb=" CA ASN H 155 " ideal model delta sigma weight residual 120.06 126.50 -6.44 1.19e+00 7.06e-01 2.93e+01 angle pdb=" C THR N 154 " pdb=" N ASN N 155 " pdb=" CA ASN N 155 " ideal model delta sigma weight residual 120.06 126.49 -6.43 1.19e+00 7.06e-01 2.92e+01 angle pdb=" C THR I 154 " pdb=" N ASN I 155 " pdb=" CA ASN I 155 " ideal model delta sigma weight residual 120.06 126.48 -6.42 1.19e+00 7.06e-01 2.91e+01 angle pdb=" C THR L 154 " pdb=" N ASN L 155 " pdb=" CA ASN L 155 " ideal model delta sigma weight residual 120.06 126.48 -6.42 1.19e+00 7.06e-01 2.91e+01 ... (remaining 15257 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 14.34: 6319 14.34 - 28.68: 239 28.68 - 43.02: 143 43.02 - 57.35: 32 57.35 - 71.69: 32 Dihedral angle restraints: 6765 sinusoidal: 2783 harmonic: 3982 Sorted by residual: dihedral pdb=" CA GLU C 152 " pdb=" C GLU C 152 " pdb=" N PRO C 153 " pdb=" CA PRO C 153 " ideal model delta harmonic sigma weight residual -180.00 -157.14 -22.86 0 5.00e+00 4.00e-02 2.09e+01 dihedral pdb=" CA GLU L 152 " pdb=" C GLU L 152 " pdb=" N PRO L 153 " pdb=" CA PRO L 153 " ideal model delta harmonic sigma weight residual -180.00 -157.15 -22.85 0 5.00e+00 4.00e-02 2.09e+01 dihedral pdb=" CA GLU J 152 " pdb=" C GLU J 152 " pdb=" N PRO J 153 " pdb=" CA PRO J 153 " ideal model delta harmonic sigma weight residual 180.00 -157.17 -22.83 0 5.00e+00 4.00e-02 2.09e+01 ... (remaining 6762 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.054: 1326 0.054 - 0.108: 230 0.108 - 0.163: 91 0.163 - 0.217: 16 0.217 - 0.271: 16 Chirality restraints: 1679 Sorted by residual: chirality pdb=" CG LEU J 112 " pdb=" CB LEU J 112 " pdb=" CD1 LEU J 112 " pdb=" CD2 LEU J 112 " both_signs ideal model delta sigma weight residual False -2.59 -2.32 -0.27 2.00e-01 2.50e+01 1.84e+00 chirality pdb=" CG LEU C 112 " pdb=" CB LEU C 112 " pdb=" CD1 LEU C 112 " pdb=" CD2 LEU C 112 " both_signs ideal model delta sigma weight residual False -2.59 -2.32 -0.27 2.00e-01 2.50e+01 1.83e+00 chirality pdb=" CG LEU F 112 " pdb=" CB LEU F 112 " pdb=" CD1 LEU F 112 " pdb=" CD2 LEU F 112 " both_signs ideal model delta sigma weight residual False -2.59 -2.32 -0.27 2.00e-01 2.50e+01 1.82e+00 ... (remaining 1676 not shown) Planarity restraints: 1936 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C THR O 166 " 0.042 5.00e-02 4.00e+02 6.24e-02 6.22e+00 pdb=" N PRO O 167 " -0.108 5.00e-02 4.00e+02 pdb=" CA PRO O 167 " 0.031 5.00e-02 4.00e+02 pdb=" CD PRO O 167 " 0.035 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C THR E 166 " 0.042 5.00e-02 4.00e+02 6.23e-02 6.21e+00 pdb=" N PRO E 167 " -0.108 5.00e-02 4.00e+02 pdb=" CA PRO E 167 " 0.031 5.00e-02 4.00e+02 pdb=" CD PRO E 167 " 0.035 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C THR G 166 " -0.042 5.00e-02 4.00e+02 6.23e-02 6.21e+00 pdb=" N PRO G 167 " 0.108 5.00e-02 4.00e+02 pdb=" CA PRO G 167 " -0.031 5.00e-02 4.00e+02 pdb=" CD PRO G 167 " -0.035 5.00e-02 4.00e+02 ... (remaining 1933 not shown) Histogram of nonbonded interaction distances: 0.66 - 1.51: 6 1.51 - 2.35: 74 2.35 - 3.20: 9700 3.20 - 4.05: 28380 4.05 - 4.90: 53795 Warning: very small nonbonded interaction distances. Nonbonded interactions: 91955 Sorted by model distance: nonbonded pdb=" OD2 ASP B 134 " pdb=" NH1 ARG E 160 " model vdw 0.657 2.520 nonbonded pdb=" CG ASP B 134 " pdb=" NH1 ARG E 160 " model vdw 1.100 3.350 nonbonded pdb=" OD2 ASP B 134 " pdb=" CZ ARG E 160 " model vdw 1.135 3.270 nonbonded pdb=" CG2 THR B 154 " pdb=" CA ALA C 148 " model vdw 1.186 3.890 nonbonded pdb=" OD2 ASP K 134 " pdb=" NH1 ARG N 160 " model vdw 1.206 2.520 ... (remaining 91950 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Found NCS groups: ncs_group { reference = chain 'A' selection = (chain 'B' and ((resid 112 and (name CA or name C or name O or name CB or name C \ G or name CD1 or name CD2)) or resid 113 through 194)) selection = (chain 'C' and ((resid 112 and (name CA or name C or name O or name CB or name C \ G or name CD1 or name CD2)) or resid 113 through 194)) selection = (chain 'D' and ((resid 112 and (name CA or name C or name O or name CB or name C \ G or name CD1 or name CD2)) or resid 113 through 194)) selection = (chain 'E' and ((resid 112 and (name CA or name C or name O or name CB or name C \ G or name CD1 or name CD2)) or resid 113 through 194)) selection = (chain 'F' and ((resid 112 and (name CA or name C or name O or name CB or name C \ G or name CD1 or name CD2)) or resid 113 through 194)) selection = (chain 'G' and ((resid 112 and (name CA or name C or name O or name CB or name C \ G or name CD1 or name CD2)) or resid 113 through 194)) selection = (chain 'H' and ((resid 112 and (name CA or name C or name O or name CB or name C \ G or name CD1 or name CD2)) or resid 113 through 194)) selection = (chain 'I' and ((resid 112 and (name CA or name C or name O or name CB or name C \ G or name CD1 or name CD2)) or resid 113 through 194)) selection = (chain 'J' and ((resid 112 and (name CA or name C or name O or name CB or name C \ G or name CD1 or name CD2)) or resid 113 through 194)) selection = (chain 'K' and ((resid 112 and (name CA or name C or name O or name CB or name C \ G or name CD1 or name CD2)) or resid 113 through 194)) selection = (chain 'L' and ((resid 112 and (name CA or name C or name O or name CB or name C \ G or name CD1 or name CD2)) or resid 113 through 194)) selection = (chain 'M' and ((resid 112 and (name CA or name C or name O or name CB or name C \ G or name CD1 or name CD2)) or resid 113 through 194)) selection = (chain 'N' and ((resid 112 and (name CA or name C or name O or name CB or name C \ G or name CD1 or name CD2)) or resid 113 through 194)) selection = (chain 'O' and ((resid 112 and (name CA or name C or name O or name CB or name C \ G or name CD1 or name CD2)) or resid 113 through 194)) selection = (chain 'P' and ((resid 112 and (name CA or name C or name O or name CB or name C \ G or name CD1 or name CD2)) or resid 113 through 194)) } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as individual isotropic Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 0.360 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: 0.010 Extract box with map and model: 2.200 Check model and map are aligned: 0.160 Set scattering table: 0.100 Process input model: 30.220 Find NCS groups from input model: 0.770 Set up NCS constraints: 0.040 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.000 Load rotamer database and sin/cos tables:3.160 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 37.020 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.4458 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 0.055 11247 Z= 0.385 Angle : 1.129 10.738 15262 Z= 0.652 Chirality : 0.058 0.271 1679 Planarity : 0.008 0.062 1936 Dihedral : 12.227 71.692 4143 Min Nonbonded Distance : 0.657 Molprobity Statistics. All-atom Clashscore : 32.07 Ramachandran Plot: Outliers : 0.00 % Allowed : 7.41 % Favored : 92.59 % Rotamer: Outliers : 3.97 % Allowed : 2.96 % Favored : 93.07 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -7.22 (0.10), residues: 1296 helix: -4.65 (0.05), residues: 976 sheet: None (None), residues: 0 loop : -4.20 (0.22), residues: 320 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.026 0.004 TRP N 131 HIS 0.003 0.001 HIS F 118 PHE 0.021 0.004 PHE K 163 TYR 0.006 0.002 TYR K 146 ARG 0.010 0.002 ARG A 125 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2592 Ramachandran restraints generated. 1296 Oldfield, 0 Emsley, 1296 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2592 Ramachandran restraints generated. 1296 Oldfield, 0 Emsley, 1296 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 266 residues out of total 1184 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 47 poor density : 219 time to evaluate : 1.330 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: K 115 ILE cc_start: 0.5331 (mm) cc_final: 0.4946 (mm) REVERT: L 112 LEU cc_start: 0.6626 (OUTLIER) cc_final: 0.6136 (tm) REVERT: O 154 THR cc_start: 0.7194 (p) cc_final: 0.6895 (m) outliers start: 47 outliers final: 37 residues processed: 264 average time/residue: 0.2322 time to fit residues: 86.2083 Evaluate side-chains 188 residues out of total 1184 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 38 poor density : 150 time to evaluate : 1.221 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 166 THR Chi-restraints excluded: chain A residue 172 THR Chi-restraints excluded: chain B residue 166 THR Chi-restraints excluded: chain B residue 172 THR Chi-restraints excluded: chain C residue 166 THR Chi-restraints excluded: chain C residue 172 THR Chi-restraints excluded: chain D residue 166 THR Chi-restraints excluded: chain D residue 172 THR Chi-restraints excluded: chain E residue 166 THR Chi-restraints excluded: chain E residue 172 THR Chi-restraints excluded: chain F residue 112 LEU Chi-restraints excluded: chain F residue 166 THR Chi-restraints excluded: chain F residue 172 THR Chi-restraints excluded: chain G residue 112 LEU Chi-restraints excluded: chain G residue 166 THR Chi-restraints excluded: chain G residue 172 THR Chi-restraints excluded: chain H residue 166 THR Chi-restraints excluded: chain H residue 172 THR Chi-restraints excluded: chain I residue 112 LEU Chi-restraints excluded: chain I residue 166 THR Chi-restraints excluded: chain I residue 172 THR Chi-restraints excluded: chain J residue 112 LEU Chi-restraints excluded: chain J residue 166 THR Chi-restraints excluded: chain J residue 172 THR Chi-restraints excluded: chain K residue 166 THR Chi-restraints excluded: chain K residue 172 THR Chi-restraints excluded: chain L residue 112 LEU Chi-restraints excluded: chain L residue 166 THR Chi-restraints excluded: chain L residue 172 THR Chi-restraints excluded: chain M residue 112 LEU Chi-restraints excluded: chain M residue 166 THR Chi-restraints excluded: chain M residue 172 THR Chi-restraints excluded: chain N residue 166 THR Chi-restraints excluded: chain N residue 172 THR Chi-restraints excluded: chain O residue 166 THR Chi-restraints excluded: chain O residue 172 THR Chi-restraints excluded: chain P residue 166 THR Chi-restraints excluded: chain P residue 172 THR Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 128 random chunks: chunk 108 optimal weight: 0.7980 chunk 97 optimal weight: 0.6980 chunk 53 optimal weight: 1.9990 chunk 33 optimal weight: 4.9990 chunk 65 optimal weight: 1.9990 chunk 51 optimal weight: 2.9990 chunk 100 optimal weight: 0.8980 chunk 38 optimal weight: 0.9990 chunk 61 optimal weight: 0.9990 chunk 74 optimal weight: 3.9990 chunk 116 optimal weight: 1.9990 overall best weight: 0.8784 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 118 HIS C 128 ASN C 185 GLN D 118 HIS D 147 GLN E 118 HIS ** F 118 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 128 ASN ** G 155 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 170 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 185 GLN H 118 HIS I 113 HIS J 118 HIS J 128 ASN J 185 GLN K 118 HIS L 145 GLN N 185 GLN O 117 GLN O 118 HIS Total number of N/Q/H flips: 18 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6104 moved from start: 0.5570 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.044 11247 Z= 0.245 Angle : 0.731 9.958 15262 Z= 0.372 Chirality : 0.043 0.201 1679 Planarity : 0.007 0.063 1936 Dihedral : 6.543 49.148 1500 Min Nonbonded Distance : 2.051 Molprobity Statistics. All-atom Clashscore : 10.46 Ramachandran Plot: Outliers : 0.08 % Allowed : 6.17 % Favored : 93.75 % Rotamer: Outliers : 2.54 % Allowed : 7.95 % Favored : 89.52 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -3.96 (0.18), residues: 1296 helix: -2.43 (0.13), residues: 993 sheet: None (None), residues: 0 loop : -2.49 (0.32), residues: 303 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.026 0.003 TRP C 171 HIS 0.007 0.001 HIS G 118 PHE 0.024 0.002 PHE H 114 TYR 0.020 0.003 TYR B 187 ARG 0.008 0.001 ARG E 160 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2592 Ramachandran restraints generated. 1296 Oldfield, 0 Emsley, 1296 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2592 Ramachandran restraints generated. 1296 Oldfield, 0 Emsley, 1296 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 262 residues out of total 1184 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 30 poor density : 232 time to evaluate : 1.230 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: C 123 ILE cc_start: 0.7696 (mm) cc_final: 0.7464 (mm) REVERT: C 154 THR cc_start: 0.8004 (p) cc_final: 0.7792 (p) REVERT: E 115 ILE cc_start: 0.7988 (mm) cc_final: 0.7701 (mm) REVERT: F 154 THR cc_start: 0.6165 (p) cc_final: 0.5848 (p) REVERT: H 112 LEU cc_start: 0.5472 (OUTLIER) cc_final: 0.5192 (tm) REVERT: I 139 LYS cc_start: 0.7567 (OUTLIER) cc_final: 0.7308 (mtmt) REVERT: J 159 MET cc_start: 0.8356 (mmm) cc_final: 0.8155 (tpt) REVERT: K 144 GLU cc_start: 0.6681 (tp30) cc_final: 0.6339 (tt0) outliers start: 30 outliers final: 18 residues processed: 251 average time/residue: 0.2410 time to fit residues: 84.3008 Evaluate side-chains 201 residues out of total 1184 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 20 poor density : 181 time to evaluate : 1.017 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain C residue 112 LEU Chi-restraints excluded: chain C residue 133 LEU Chi-restraints excluded: chain D residue 112 LEU Chi-restraints excluded: chain D residue 166 THR Chi-restraints excluded: chain E residue 154 THR Chi-restraints excluded: chain F residue 112 LEU Chi-restraints excluded: chain G residue 166 THR Chi-restraints excluded: chain H residue 112 LEU Chi-restraints excluded: chain H residue 166 THR Chi-restraints excluded: chain I residue 139 LYS Chi-restraints excluded: chain I residue 142 THR Chi-restraints excluded: chain I residue 154 THR Chi-restraints excluded: chain J residue 112 LEU Chi-restraints excluded: chain J residue 166 THR Chi-restraints excluded: chain K residue 166 THR Chi-restraints excluded: chain K residue 170 ASN Chi-restraints excluded: chain L residue 112 LEU Chi-restraints excluded: chain L residue 115 ILE Chi-restraints excluded: chain M residue 112 LEU Chi-restraints excluded: chain N residue 172 THR Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 128 random chunks: chunk 64 optimal weight: 7.9990 chunk 36 optimal weight: 0.9980 chunk 96 optimal weight: 8.9990 chunk 79 optimal weight: 0.9980 chunk 32 optimal weight: 0.8980 chunk 116 optimal weight: 4.9990 chunk 125 optimal weight: 1.9990 chunk 103 optimal weight: 0.9980 chunk 115 optimal weight: 0.9990 chunk 39 optimal weight: 0.0270 chunk 93 optimal weight: 1.9990 overall best weight: 0.7838 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 128 ASN A 147 GLN A 185 GLN B 113 HIS B 185 GLN D 128 ASN D 185 GLN E 113 HIS ** E 128 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 145 GLN G 128 ASN ** G 155 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 128 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 155 ASN M 185 GLN N 128 ASN O 128 ASN Total number of N/Q/H flips: 14 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6933 moved from start: 0.8231 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.044 11247 Z= 0.204 Angle : 0.648 9.381 15262 Z= 0.328 Chirality : 0.041 0.144 1679 Planarity : 0.005 0.042 1936 Dihedral : 5.553 53.965 1470 Min Nonbonded Distance : 2.116 Molprobity Statistics. All-atom Clashscore : 10.64 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.56 % Favored : 93.44 % Rotamer: Outliers : 2.87 % Allowed : 11.41 % Favored : 85.71 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.43 (0.22), residues: 1296 helix: -0.73 (0.16), residues: 918 sheet: None (None), residues: 0 loop : -1.09 (0.31), residues: 378 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.021 0.002 TRP B 171 HIS 0.014 0.001 HIS B 113 PHE 0.024 0.002 PHE D 114 TYR 0.012 0.001 TYR H 187 ARG 0.006 0.001 ARG O 182 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2592 Ramachandran restraints generated. 1296 Oldfield, 0 Emsley, 1296 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2592 Ramachandran restraints generated. 1296 Oldfield, 0 Emsley, 1296 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 281 residues out of total 1184 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 34 poor density : 247 time to evaluate : 1.154 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 143 ASP cc_start: 0.8164 (t0) cc_final: 0.7880 (t70) REVERT: D 143 ASP cc_start: 0.8092 (t0) cc_final: 0.7758 (t70) REVERT: D 159 MET cc_start: 0.8118 (mmm) cc_final: 0.7828 (mmm) REVERT: G 134 ASP cc_start: 0.7879 (m-30) cc_final: 0.7473 (m-30) REVERT: G 170 ASN cc_start: 0.8360 (OUTLIER) cc_final: 0.7746 (p0) REVERT: H 161 LYS cc_start: 0.8730 (tppt) cc_final: 0.8452 (tptp) REVERT: I 139 LYS cc_start: 0.8290 (OUTLIER) cc_final: 0.8053 (mttt) REVERT: J 112 LEU cc_start: 0.5938 (OUTLIER) cc_final: 0.5697 (tm) REVERT: J 164 SER cc_start: 0.9173 (t) cc_final: 0.8919 (t) REVERT: L 167 PRO cc_start: 0.8705 (Cg_exo) cc_final: 0.8482 (Cg_endo) REVERT: M 117 GLN cc_start: 0.7302 (tt0) cc_final: 0.6957 (tt0) REVERT: O 143 ASP cc_start: 0.8206 (t70) cc_final: 0.7629 (t70) REVERT: O 161 LYS cc_start: 0.8742 (mmtt) cc_final: 0.8397 (tptt) outliers start: 34 outliers final: 15 residues processed: 269 average time/residue: 0.2539 time to fit residues: 92.7019 Evaluate side-chains 221 residues out of total 1184 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 18 poor density : 203 time to evaluate : 1.697 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 128 ASN Chi-restraints excluded: chain B residue 112 LEU Chi-restraints excluded: chain B residue 154 THR Chi-restraints excluded: chain D residue 142 THR Chi-restraints excluded: chain E residue 154 THR Chi-restraints excluded: chain F residue 112 LEU Chi-restraints excluded: chain G residue 170 ASN Chi-restraints excluded: chain H residue 112 LEU Chi-restraints excluded: chain I residue 112 LEU Chi-restraints excluded: chain I residue 129 VAL Chi-restraints excluded: chain I residue 134 ASP Chi-restraints excluded: chain I residue 139 LYS Chi-restraints excluded: chain I residue 142 THR Chi-restraints excluded: chain I residue 154 THR Chi-restraints excluded: chain J residue 112 LEU Chi-restraints excluded: chain L residue 112 LEU Chi-restraints excluded: chain M residue 112 LEU Chi-restraints excluded: chain P residue 154 THR Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 128 random chunks: chunk 115 optimal weight: 2.9990 chunk 87 optimal weight: 2.9990 chunk 60 optimal weight: 2.9990 chunk 12 optimal weight: 8.9990 chunk 55 optimal weight: 0.8980 chunk 78 optimal weight: 0.7980 chunk 116 optimal weight: 0.0770 chunk 123 optimal weight: 3.9990 chunk 61 optimal weight: 0.9990 chunk 110 optimal weight: 0.9980 chunk 33 optimal weight: 1.9990 overall best weight: 0.7540 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 117 GLN A 128 ASN A 147 GLN B 113 HIS D 185 GLN G 117 GLN G 185 GLN H 145 GLN I 118 HIS I 185 GLN K 155 ASN O 117 GLN P 113 HIS Total number of N/Q/H flips: 13 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7282 moved from start: 0.9900 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.041 11247 Z= 0.169 Angle : 0.567 8.525 15262 Z= 0.288 Chirality : 0.040 0.157 1679 Planarity : 0.004 0.036 1936 Dihedral : 5.381 54.319 1464 Min Nonbonded Distance : 2.148 Molprobity Statistics. All-atom Clashscore : 9.86 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.02 % Favored : 93.98 % Rotamer: Outliers : 1.94 % Allowed : 13.52 % Favored : 84.53 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.35 (0.23), residues: 1296 helix: 0.14 (0.17), residues: 918 sheet: None (None), residues: 0 loop : -0.86 (0.32), residues: 378 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRP J 131 HIS 0.005 0.001 HIS B 113 PHE 0.018 0.001 PHE A 114 TYR 0.016 0.002 TYR K 146 ARG 0.012 0.001 ARG B 125 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2592 Ramachandran restraints generated. 1296 Oldfield, 0 Emsley, 1296 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2592 Ramachandran restraints generated. 1296 Oldfield, 0 Emsley, 1296 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 279 residues out of total 1184 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 23 poor density : 256 time to evaluate : 1.201 Fit side-chains TARDY: cannot create tardy model for: "LEU A 112 " (corrupted residue). Skipping it. revert: symmetry clash REVERT: C 183 GLU cc_start: 0.7597 (mp0) cc_final: 0.7344 (mp0) REVERT: D 144 GLU cc_start: 0.7366 (tt0) cc_final: 0.7139 (tt0) REVERT: D 159 MET cc_start: 0.8486 (mmm) cc_final: 0.8179 (mmm) REVERT: G 134 ASP cc_start: 0.7983 (m-30) cc_final: 0.7559 (m-30) REVERT: H 134 ASP cc_start: 0.7887 (m-30) cc_final: 0.7670 (m-30) REVERT: H 161 LYS cc_start: 0.9022 (tppt) cc_final: 0.8609 (tptp) REVERT: I 117 GLN cc_start: 0.7829 (tt0) cc_final: 0.7585 (tt0) REVERT: I 137 TYR cc_start: 0.8485 (t80) cc_final: 0.7969 (t80) REVERT: I 187 TYR cc_start: 0.8199 (p90) cc_final: 0.7454 (p90) REVERT: J 112 LEU cc_start: 0.6157 (OUTLIER) cc_final: 0.5596 (tm) REVERT: L 193 GLU cc_start: 0.8041 (mt-10) cc_final: 0.7777 (mt-10) REVERT: M 117 GLN cc_start: 0.7611 (tt0) cc_final: 0.7178 (tt0) REVERT: O 143 ASP cc_start: 0.8113 (t70) cc_final: 0.7848 (t70) REVERT: P 176 LEU cc_start: 0.8444 (tt) cc_final: 0.8226 (tp) outliers start: 23 outliers final: 12 residues processed: 269 average time/residue: 0.2461 time to fit residues: 90.9651 Evaluate side-chains 232 residues out of total 1184 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 13 poor density : 219 time to evaluate : 1.367 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 116 ASP Chi-restraints excluded: chain C residue 133 LEU Chi-restraints excluded: chain E residue 154 THR Chi-restraints excluded: chain F residue 112 LEU Chi-restraints excluded: chain G residue 117 GLN Chi-restraints excluded: chain G residue 129 VAL Chi-restraints excluded: chain H residue 112 LEU Chi-restraints excluded: chain I residue 154 THR Chi-restraints excluded: chain J residue 112 LEU Chi-restraints excluded: chain L residue 112 LEU Chi-restraints excluded: chain L residue 190 GLU Chi-restraints excluded: chain M residue 112 LEU Chi-restraints excluded: chain P residue 154 THR Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 128 random chunks: chunk 103 optimal weight: 1.9990 chunk 70 optimal weight: 4.9990 chunk 1 optimal weight: 1.9990 chunk 92 optimal weight: 0.8980 chunk 51 optimal weight: 4.9990 chunk 105 optimal weight: 3.9990 chunk 85 optimal weight: 2.9990 chunk 0 optimal weight: 8.9990 chunk 63 optimal weight: 1.9990 chunk 111 optimal weight: 0.0570 chunk 31 optimal weight: 0.9990 overall best weight: 1.1904 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 128 ASN A 147 GLN A 185 GLN C 185 GLN ** E 128 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 128 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 185 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 117 GLN ** L 128 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 128 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 117 GLN Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7751 moved from start: 1.2003 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.040 11247 Z= 0.218 Angle : 0.670 16.523 15262 Z= 0.331 Chirality : 0.044 0.233 1679 Planarity : 0.004 0.039 1936 Dihedral : 5.470 53.764 1464 Min Nonbonded Distance : 2.098 Molprobity Statistics. All-atom Clashscore : 10.59 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.87 % Favored : 93.13 % Rotamer: Outliers : 2.11 % Allowed : 15.13 % Favored : 82.76 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.00 (0.23), residues: 1296 helix: 0.46 (0.17), residues: 921 sheet: None (None), residues: 0 loop : -0.94 (0.31), residues: 375 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.018 0.002 TRP B 131 HIS 0.015 0.001 HIS G 113 PHE 0.017 0.001 PHE A 114 TYR 0.017 0.002 TYR K 146 ARG 0.008 0.001 ARG B 194 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2592 Ramachandran restraints generated. 1296 Oldfield, 0 Emsley, 1296 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2592 Ramachandran restraints generated. 1296 Oldfield, 0 Emsley, 1296 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 303 residues out of total 1184 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 25 poor density : 278 time to evaluate : 1.488 Fit side-chains TARDY: cannot create tardy model for: "LEU A 112 " (corrupted residue). Skipping it. revert: symmetry clash revert: symmetry clash REVERT: A 134 ASP cc_start: 0.8120 (m-30) cc_final: 0.7908 (m-30) REVERT: B 134 ASP cc_start: 0.7012 (m-30) cc_final: 0.6705 (m-30) REVERT: B 164 SER cc_start: 0.7744 (t) cc_final: 0.7533 (p) REVERT: B 183 GLU cc_start: 0.7274 (mm-30) cc_final: 0.6755 (mm-30) REVERT: B 190 GLU cc_start: 0.7719 (mm-30) cc_final: 0.7274 (mt-10) REVERT: D 143 ASP cc_start: 0.8301 (t70) cc_final: 0.7985 (t70) REVERT: D 144 GLU cc_start: 0.7487 (tt0) cc_final: 0.7253 (tt0) REVERT: D 159 MET cc_start: 0.8640 (mmm) cc_final: 0.8272 (mmm) REVERT: E 182 ARG cc_start: 0.8287 (mtt90) cc_final: 0.8039 (mtt-85) REVERT: F 186 SER cc_start: 0.7126 (t) cc_final: 0.6861 (p) REVERT: G 134 ASP cc_start: 0.8337 (m-30) cc_final: 0.7913 (m-30) REVERT: H 161 LYS cc_start: 0.9262 (tppt) cc_final: 0.8845 (tptp) REVERT: I 117 GLN cc_start: 0.7942 (tt0) cc_final: 0.7731 (tt0) REVERT: K 134 ASP cc_start: 0.7962 (m-30) cc_final: 0.7606 (m-30) REVERT: K 164 SER cc_start: 0.8810 (t) cc_final: 0.8369 (m) REVERT: M 155 ASN cc_start: 0.8728 (t0) cc_final: 0.8451 (t0) REVERT: M 184 SER cc_start: 0.8938 (t) cc_final: 0.8672 (t) REVERT: O 116 ASP cc_start: 0.8230 (m-30) cc_final: 0.7939 (m-30) outliers start: 25 outliers final: 15 residues processed: 288 average time/residue: 0.2798 time to fit residues: 107.3226 Evaluate side-chains 263 residues out of total 1184 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 15 poor density : 248 time to evaluate : 1.162 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 116 ASP Chi-restraints excluded: chain B residue 154 THR Chi-restraints excluded: chain C residue 154 THR Chi-restraints excluded: chain C residue 183 GLU Chi-restraints excluded: chain E residue 115 ILE Chi-restraints excluded: chain E residue 154 THR Chi-restraints excluded: chain F residue 112 LEU Chi-restraints excluded: chain F residue 154 THR Chi-restraints excluded: chain H residue 112 LEU Chi-restraints excluded: chain I residue 154 THR Chi-restraints excluded: chain J residue 123 ILE Chi-restraints excluded: chain L residue 112 LEU Chi-restraints excluded: chain L residue 190 GLU Chi-restraints excluded: chain O residue 112 LEU Chi-restraints excluded: chain P residue 154 THR Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 128 random chunks: chunk 41 optimal weight: 0.0980 chunk 111 optimal weight: 0.0060 chunk 24 optimal weight: 7.9990 chunk 72 optimal weight: 6.9990 chunk 30 optimal weight: 1.9990 chunk 123 optimal weight: 4.9990 chunk 102 optimal weight: 3.9990 chunk 57 optimal weight: 1.9990 chunk 10 optimal weight: 3.9990 chunk 40 optimal weight: 4.9990 chunk 65 optimal weight: 0.9990 overall best weight: 1.0202 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: F 128 ASN F 145 GLN F 185 GLN M 118 HIS M 128 ASN N 118 HIS N 128 ASN O 117 GLN Total number of N/Q/H flips: 8 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7834 moved from start: 1.2744 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.029 11247 Z= 0.186 Angle : 0.597 10.076 15262 Z= 0.294 Chirality : 0.041 0.156 1679 Planarity : 0.004 0.046 1936 Dihedral : 4.999 44.095 1460 Min Nonbonded Distance : 2.150 Molprobity Statistics. All-atom Clashscore : 10.59 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.02 % Favored : 93.98 % Rotamer: Outliers : 2.20 % Allowed : 15.98 % Favored : 81.83 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.14 (0.23), residues: 1296 helix: 0.68 (0.17), residues: 966 sheet: None (None), residues: 0 loop : -1.50 (0.31), residues: 330 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP H 169 HIS 0.004 0.001 HIS J 113 PHE 0.018 0.001 PHE D 114 TYR 0.019 0.001 TYR E 137 ARG 0.008 0.001 ARG D 182 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2592 Ramachandran restraints generated. 1296 Oldfield, 0 Emsley, 1296 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2592 Ramachandran restraints generated. 1296 Oldfield, 0 Emsley, 1296 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 274 residues out of total 1184 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 26 poor density : 248 time to evaluate : 1.317 Fit side-chains TARDY: cannot create tardy model for: "LEU A 112 " (corrupted residue). Skipping it. REVERT: B 183 GLU cc_start: 0.7465 (mm-30) cc_final: 0.7173 (tp30) REVERT: B 190 GLU cc_start: 0.7560 (mm-30) cc_final: 0.7222 (mt-10) REVERT: C 183 GLU cc_start: 0.7413 (OUTLIER) cc_final: 0.6326 (mp0) REVERT: D 139 LYS cc_start: 0.8105 (mppt) cc_final: 0.7418 (mmtt) REVERT: D 144 GLU cc_start: 0.7504 (tt0) cc_final: 0.7268 (tt0) REVERT: D 159 MET cc_start: 0.8800 (mmm) cc_final: 0.8554 (mmm) REVERT: D 191 ASP cc_start: 0.8517 (t70) cc_final: 0.8282 (t0) REVERT: E 145 GLN cc_start: 0.9106 (mt0) cc_final: 0.8789 (mt0) REVERT: E 165 PHE cc_start: 0.9008 (OUTLIER) cc_final: 0.7097 (m-80) REVERT: E 182 ARG cc_start: 0.8285 (mtt90) cc_final: 0.8077 (mtt-85) REVERT: G 134 ASP cc_start: 0.8204 (m-30) cc_final: 0.7793 (m-30) REVERT: G 147 GLN cc_start: 0.8674 (mt0) cc_final: 0.8401 (pt0) REVERT: H 161 LYS cc_start: 0.9251 (tppt) cc_final: 0.8876 (tptp) REVERT: K 164 SER cc_start: 0.8690 (t) cc_final: 0.8396 (m) REVERT: L 190 GLU cc_start: 0.7767 (mm-30) cc_final: 0.7215 (mp0) REVERT: O 116 ASP cc_start: 0.8266 (m-30) cc_final: 0.7995 (m-30) outliers start: 26 outliers final: 10 residues processed: 260 average time/residue: 0.2800 time to fit residues: 97.0550 Evaluate side-chains 245 residues out of total 1184 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 12 poor density : 233 time to evaluate : 1.325 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 116 ASP Chi-restraints excluded: chain B residue 154 THR Chi-restraints excluded: chain C residue 154 THR Chi-restraints excluded: chain C residue 183 GLU Chi-restraints excluded: chain E residue 165 PHE Chi-restraints excluded: chain F residue 112 LEU Chi-restraints excluded: chain F residue 154 THR Chi-restraints excluded: chain H residue 112 LEU Chi-restraints excluded: chain I residue 154 THR Chi-restraints excluded: chain J residue 154 THR Chi-restraints excluded: chain O residue 112 LEU Chi-restraints excluded: chain P residue 154 THR Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 128 random chunks: chunk 119 optimal weight: 1.9990 chunk 13 optimal weight: 0.6980 chunk 70 optimal weight: 0.7980 chunk 90 optimal weight: 3.9990 chunk 104 optimal weight: 1.9990 chunk 69 optimal weight: 1.9990 chunk 123 optimal weight: 0.4980 chunk 77 optimal weight: 0.0020 chunk 75 optimal weight: 0.2980 chunk 56 optimal weight: 6.9990 chunk 76 optimal weight: 0.9980 overall best weight: 0.4588 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** C 147 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 128 ASN F 185 GLN ** M 128 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 117 GLN O 147 GLN Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7805 moved from start: 1.2928 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.024 11247 Z= 0.138 Angle : 0.570 10.794 15262 Z= 0.275 Chirality : 0.040 0.172 1679 Planarity : 0.004 0.038 1936 Dihedral : 4.623 43.644 1458 Min Nonbonded Distance : 2.182 Molprobity Statistics. All-atom Clashscore : 10.41 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.02 % Favored : 93.98 % Rotamer: Outliers : 1.44 % Allowed : 16.57 % Favored : 81.99 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.57 (0.24), residues: 1296 helix: 1.05 (0.18), residues: 966 sheet: None (None), residues: 0 loop : -1.54 (0.30), residues: 330 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP B 171 HIS 0.004 0.001 HIS E 113 PHE 0.015 0.001 PHE D 114 TYR 0.018 0.001 TYR E 137 ARG 0.004 0.000 ARG H 150 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2592 Ramachandran restraints generated. 1296 Oldfield, 0 Emsley, 1296 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2592 Ramachandran restraints generated. 1296 Oldfield, 0 Emsley, 1296 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 241 residues out of total 1184 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 17 poor density : 224 time to evaluate : 1.371 Fit side-chains TARDY: cannot create tardy model for: "LEU A 112 " (corrupted residue). Skipping it. REVERT: B 183 GLU cc_start: 0.7370 (mm-30) cc_final: 0.7152 (tp30) REVERT: C 147 GLN cc_start: 0.8355 (pt0) cc_final: 0.8148 (pt0) REVERT: C 183 GLU cc_start: 0.7403 (OUTLIER) cc_final: 0.6323 (mp0) REVERT: D 139 LYS cc_start: 0.7989 (mppt) cc_final: 0.7382 (mmtt) REVERT: D 144 GLU cc_start: 0.7624 (tt0) cc_final: 0.7323 (tt0) REVERT: E 145 GLN cc_start: 0.8997 (mt0) cc_final: 0.8552 (mt0) REVERT: E 165 PHE cc_start: 0.8911 (OUTLIER) cc_final: 0.7254 (m-80) REVERT: F 112 LEU cc_start: 0.6566 (OUTLIER) cc_final: 0.6356 (tm) REVERT: G 134 ASP cc_start: 0.8192 (m-30) cc_final: 0.7761 (m-30) REVERT: G 147 GLN cc_start: 0.8588 (mt0) cc_final: 0.8364 (pt0) REVERT: H 161 LYS cc_start: 0.9287 (tppt) cc_final: 0.8950 (tptp) REVERT: L 116 ASP cc_start: 0.7875 (m-30) cc_final: 0.7579 (m-30) REVERT: L 182 ARG cc_start: 0.8172 (mtt90) cc_final: 0.7868 (mtt90) REVERT: L 183 GLU cc_start: 0.7091 (mm-30) cc_final: 0.6805 (mt-10) REVERT: L 190 GLU cc_start: 0.7725 (mm-30) cc_final: 0.7524 (mp0) REVERT: M 176 LEU cc_start: 0.8340 (tt) cc_final: 0.7786 (mt) REVERT: N 159 MET cc_start: 0.7693 (mmm) cc_final: 0.7164 (tpt) REVERT: O 116 ASP cc_start: 0.8191 (m-30) cc_final: 0.7927 (m-30) outliers start: 17 outliers final: 11 residues processed: 232 average time/residue: 0.2635 time to fit residues: 83.1276 Evaluate side-chains 230 residues out of total 1184 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 14 poor density : 216 time to evaluate : 1.266 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain C residue 112 LEU Chi-restraints excluded: chain C residue 154 THR Chi-restraints excluded: chain C residue 183 GLU Chi-restraints excluded: chain D residue 143 ASP Chi-restraints excluded: chain E residue 165 PHE Chi-restraints excluded: chain F residue 112 LEU Chi-restraints excluded: chain F residue 154 THR Chi-restraints excluded: chain H residue 112 LEU Chi-restraints excluded: chain I residue 154 THR Chi-restraints excluded: chain J residue 154 THR Chi-restraints excluded: chain K residue 154 THR Chi-restraints excluded: chain K residue 178 LEU Chi-restraints excluded: chain O residue 112 LEU Chi-restraints excluded: chain P residue 154 THR Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 128 random chunks: chunk 49 optimal weight: 10.0000 chunk 73 optimal weight: 4.9990 chunk 37 optimal weight: 0.9980 chunk 24 optimal weight: 8.9990 chunk 23 optimal weight: 0.7980 chunk 78 optimal weight: 0.9980 chunk 84 optimal weight: 0.7980 chunk 60 optimal weight: 3.9990 chunk 11 optimal weight: 4.9990 chunk 96 optimal weight: 0.9980 chunk 112 optimal weight: 8.9990 overall best weight: 0.9180 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 185 GLN ** C 147 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 128 ASN F 185 GLN G 117 GLN ** J 185 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 128 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 179 GLN O 117 GLN Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7924 moved from start: 1.3364 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.027 11247 Z= 0.178 Angle : 0.599 10.284 15262 Z= 0.290 Chirality : 0.041 0.188 1679 Planarity : 0.004 0.037 1936 Dihedral : 4.708 44.373 1458 Min Nonbonded Distance : 2.143 Molprobity Statistics. All-atom Clashscore : 11.24 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.94 % Favored : 93.06 % Rotamer: Outliers : 1.78 % Allowed : 16.23 % Favored : 81.99 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.67 (0.24), residues: 1296 helix: 1.16 (0.17), residues: 966 sheet: None (None), residues: 0 loop : -1.65 (0.30), residues: 330 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.007 0.001 TRP G 171 HIS 0.003 0.001 HIS E 113 PHE 0.015 0.001 PHE D 114 TYR 0.019 0.001 TYR E 137 ARG 0.004 0.000 ARG P 194 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2592 Ramachandran restraints generated. 1296 Oldfield, 0 Emsley, 1296 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2592 Ramachandran restraints generated. 1296 Oldfield, 0 Emsley, 1296 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 257 residues out of total 1184 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 21 poor density : 236 time to evaluate : 1.381 Fit side-chains TARDY: cannot create tardy model for: "LEU A 112 " (corrupted residue). Skipping it. revert: symmetry clash REVERT: C 139 LYS cc_start: 0.8821 (mtmm) cc_final: 0.8562 (mtmm) REVERT: C 147 GLN cc_start: 0.8600 (pt0) cc_final: 0.8192 (pt0) REVERT: C 183 GLU cc_start: 0.7393 (OUTLIER) cc_final: 0.6310 (mp0) REVERT: D 139 LYS cc_start: 0.8331 (mppt) cc_final: 0.7723 (mmtt) REVERT: D 144 GLU cc_start: 0.7661 (tt0) cc_final: 0.7379 (tt0) REVERT: G 134 ASP cc_start: 0.8248 (m-30) cc_final: 0.7692 (m-30) REVERT: H 161 LYS cc_start: 0.9306 (tppt) cc_final: 0.9006 (tptp) REVERT: I 141 LEU cc_start: 0.8547 (mp) cc_final: 0.8346 (mt) REVERT: J 194 ARG cc_start: 0.6198 (mtp180) cc_final: 0.5984 (mtp180) REVERT: K 164 SER cc_start: 0.8728 (t) cc_final: 0.8414 (m) REVERT: L 190 GLU cc_start: 0.7706 (mm-30) cc_final: 0.7379 (mp0) REVERT: N 159 MET cc_start: 0.8127 (mmm) cc_final: 0.7897 (tpp) REVERT: O 116 ASP cc_start: 0.8260 (m-30) cc_final: 0.8024 (m-30) outliers start: 21 outliers final: 14 residues processed: 244 average time/residue: 0.2835 time to fit residues: 92.8304 Evaluate side-chains 241 residues out of total 1184 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 15 poor density : 226 time to evaluate : 1.184 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 154 THR Chi-restraints excluded: chain C residue 112 LEU Chi-restraints excluded: chain C residue 154 THR Chi-restraints excluded: chain C residue 183 GLU Chi-restraints excluded: chain D residue 143 ASP Chi-restraints excluded: chain E residue 115 ILE Chi-restraints excluded: chain F residue 112 LEU Chi-restraints excluded: chain F residue 154 THR Chi-restraints excluded: chain H residue 112 LEU Chi-restraints excluded: chain I residue 154 THR Chi-restraints excluded: chain J residue 154 THR Chi-restraints excluded: chain K residue 154 THR Chi-restraints excluded: chain K residue 178 LEU Chi-restraints excluded: chain O residue 112 LEU Chi-restraints excluded: chain P residue 154 THR Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 128 random chunks: chunk 118 optimal weight: 0.6980 chunk 107 optimal weight: 0.7980 chunk 114 optimal weight: 0.8980 chunk 69 optimal weight: 3.9990 chunk 50 optimal weight: 2.9990 chunk 90 optimal weight: 0.9980 chunk 35 optimal weight: 3.9990 chunk 103 optimal weight: 0.9980 chunk 108 optimal weight: 0.9980 chunk 75 optimal weight: 1.9990 chunk 121 optimal weight: 2.9990 overall best weight: 0.8780 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** C 147 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 128 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 128 ASN J 185 GLN O 117 GLN O 147 GLN Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7936 moved from start: 1.3668 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.027 11247 Z= 0.168 Angle : 0.595 11.632 15262 Z= 0.285 Chirality : 0.041 0.162 1679 Planarity : 0.004 0.040 1936 Dihedral : 4.668 43.667 1458 Min Nonbonded Distance : 2.168 Molprobity Statistics. All-atom Clashscore : 10.69 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.40 % Favored : 93.60 % Rotamer: Outliers : 1.61 % Allowed : 15.89 % Favored : 82.50 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.71 (0.24), residues: 1296 helix: 1.17 (0.17), residues: 1041 sheet: None (None), residues: 0 loop : -2.41 (0.33), residues: 255 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.001 TRP N 131 HIS 0.004 0.001 HIS E 113 PHE 0.014 0.001 PHE D 114 TYR 0.018 0.001 TYR E 137 ARG 0.010 0.001 ARG G 194 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2592 Ramachandran restraints generated. 1296 Oldfield, 0 Emsley, 1296 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2592 Ramachandran restraints generated. 1296 Oldfield, 0 Emsley, 1296 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 248 residues out of total 1184 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 19 poor density : 229 time to evaluate : 1.282 Fit side-chains TARDY: cannot create tardy model for: "LEU A 112 " (corrupted residue). Skipping it. REVERT: B 134 ASP cc_start: 0.7705 (m-30) cc_final: 0.7480 (m-30) REVERT: C 139 LYS cc_start: 0.8869 (mtmm) cc_final: 0.8627 (mtmm) REVERT: C 147 GLN cc_start: 0.8418 (pt0) cc_final: 0.8086 (pt0) REVERT: C 183 GLU cc_start: 0.7385 (OUTLIER) cc_final: 0.6321 (mp0) REVERT: D 139 LYS cc_start: 0.8204 (mppt) cc_final: 0.7545 (mmtt) REVERT: D 144 GLU cc_start: 0.7661 (tt0) cc_final: 0.7391 (tt0) REVERT: F 112 LEU cc_start: 0.6922 (OUTLIER) cc_final: 0.6682 (tm) REVERT: G 134 ASP cc_start: 0.8230 (m-30) cc_final: 0.7679 (m-30) REVERT: G 147 GLN cc_start: 0.8625 (mt0) cc_final: 0.8377 (pt0) REVERT: H 134 ASP cc_start: 0.7951 (m-30) cc_final: 0.7552 (m-30) REVERT: H 161 LYS cc_start: 0.9265 (tppt) cc_final: 0.8978 (tptp) REVERT: H 194 ARG cc_start: 0.6369 (ttp80) cc_final: 0.6161 (tmm160) REVERT: K 164 SER cc_start: 0.8691 (t) cc_final: 0.8406 (m) REVERT: L 182 ARG cc_start: 0.8200 (mtm-85) cc_final: 0.7742 (mtm-85) REVERT: N 128 ASN cc_start: 0.7554 (t0) cc_final: 0.7267 (t0) REVERT: N 159 MET cc_start: 0.8099 (mmm) cc_final: 0.7348 (tpt) REVERT: O 116 ASP cc_start: 0.8177 (m-30) cc_final: 0.7935 (m-30) REVERT: O 117 GLN cc_start: 0.8051 (tt0) cc_final: 0.7848 (tt0) outliers start: 19 outliers final: 14 residues processed: 236 average time/residue: 0.2870 time to fit residues: 89.7853 Evaluate side-chains 240 residues out of total 1184 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 16 poor density : 224 time to evaluate : 1.332 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 112 LEU Chi-restraints excluded: chain B residue 154 THR Chi-restraints excluded: chain C residue 112 LEU Chi-restraints excluded: chain C residue 154 THR Chi-restraints excluded: chain C residue 183 GLU Chi-restraints excluded: chain D residue 143 ASP Chi-restraints excluded: chain E residue 115 ILE Chi-restraints excluded: chain F residue 112 LEU Chi-restraints excluded: chain F residue 154 THR Chi-restraints excluded: chain H residue 112 LEU Chi-restraints excluded: chain I residue 154 THR Chi-restraints excluded: chain J residue 154 THR Chi-restraints excluded: chain K residue 154 THR Chi-restraints excluded: chain K residue 178 LEU Chi-restraints excluded: chain O residue 112 LEU Chi-restraints excluded: chain P residue 154 THR Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 128 random chunks: chunk 74 optimal weight: 0.9980 chunk 57 optimal weight: 0.7980 chunk 84 optimal weight: 0.8980 chunk 127 optimal weight: 1.9990 chunk 117 optimal weight: 0.8980 chunk 101 optimal weight: 0.7980 chunk 10 optimal weight: 5.9990 chunk 78 optimal weight: 1.9990 chunk 62 optimal weight: 4.9990 chunk 80 optimal weight: 8.9990 chunk 108 optimal weight: 0.0870 overall best weight: 0.6958 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** C 147 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 128 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 117 GLN ** M 128 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 147 GLN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7936 moved from start: 1.3816 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.028 11247 Z= 0.159 Angle : 0.601 12.982 15262 Z= 0.288 Chirality : 0.041 0.177 1679 Planarity : 0.004 0.036 1936 Dihedral : 4.585 43.885 1458 Min Nonbonded Distance : 2.183 Molprobity Statistics. All-atom Clashscore : 11.01 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.71 % Favored : 93.29 % Rotamer: Outliers : 1.44 % Allowed : 16.57 % Favored : 81.99 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.79 (0.24), residues: 1296 helix: 1.23 (0.17), residues: 1041 sheet: None (None), residues: 0 loop : -2.36 (0.33), residues: 255 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.001 TRP N 131 HIS 0.004 0.000 HIS E 113 PHE 0.017 0.001 PHE M 114 TYR 0.020 0.001 TYR E 137 ARG 0.008 0.000 ARG G 194 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2592 Ramachandran restraints generated. 1296 Oldfield, 0 Emsley, 1296 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2592 Ramachandran restraints generated. 1296 Oldfield, 0 Emsley, 1296 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 243 residues out of total 1184 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 17 poor density : 226 time to evaluate : 1.282 Fit side-chains TARDY: cannot create tardy model for: "LEU A 112 " (corrupted residue). Skipping it. REVERT: B 134 ASP cc_start: 0.7723 (m-30) cc_final: 0.7457 (m-30) REVERT: C 147 GLN cc_start: 0.8417 (pt0) cc_final: 0.8069 (pt0) REVERT: C 183 GLU cc_start: 0.7375 (OUTLIER) cc_final: 0.6295 (mp0) REVERT: D 139 LYS cc_start: 0.8197 (mppt) cc_final: 0.7573 (mmtt) REVERT: D 144 GLU cc_start: 0.7662 (tt0) cc_final: 0.7387 (tt0) REVERT: E 165 PHE cc_start: 0.8933 (OUTLIER) cc_final: 0.7333 (m-80) REVERT: F 112 LEU cc_start: 0.6831 (OUTLIER) cc_final: 0.6600 (tm) REVERT: G 134 ASP cc_start: 0.8216 (m-30) cc_final: 0.7672 (m-30) REVERT: G 147 GLN cc_start: 0.8607 (mt0) cc_final: 0.8367 (pt0) REVERT: H 134 ASP cc_start: 0.7954 (m-30) cc_final: 0.7559 (m-30) REVERT: H 161 LYS cc_start: 0.9281 (tppt) cc_final: 0.8992 (tptp) REVERT: K 164 SER cc_start: 0.8692 (t) cc_final: 0.8402 (m) REVERT: L 182 ARG cc_start: 0.8365 (mtm-85) cc_final: 0.7883 (mtm-85) REVERT: M 182 ARG cc_start: 0.8379 (mtm-85) cc_final: 0.8171 (mtm-85) REVERT: N 128 ASN cc_start: 0.7842 (t0) cc_final: 0.7574 (t0) REVERT: O 116 ASP cc_start: 0.8168 (m-30) cc_final: 0.7964 (m-30) outliers start: 17 outliers final: 14 residues processed: 232 average time/residue: 0.2600 time to fit residues: 80.9307 Evaluate side-chains 236 residues out of total 1184 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 17 poor density : 219 time to evaluate : 1.406 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 112 LEU Chi-restraints excluded: chain B residue 154 THR Chi-restraints excluded: chain C residue 112 LEU Chi-restraints excluded: chain C residue 154 THR Chi-restraints excluded: chain C residue 183 GLU Chi-restraints excluded: chain D residue 143 ASP Chi-restraints excluded: chain E residue 115 ILE Chi-restraints excluded: chain E residue 165 PHE Chi-restraints excluded: chain F residue 112 LEU Chi-restraints excluded: chain F residue 154 THR Chi-restraints excluded: chain H residue 112 LEU Chi-restraints excluded: chain I residue 154 THR Chi-restraints excluded: chain J residue 154 THR Chi-restraints excluded: chain K residue 154 THR Chi-restraints excluded: chain K residue 178 LEU Chi-restraints excluded: chain O residue 112 LEU Chi-restraints excluded: chain P residue 154 THR Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 128 random chunks: chunk 31 optimal weight: 6.9990 chunk 93 optimal weight: 0.9990 chunk 14 optimal weight: 0.7980 chunk 28 optimal weight: 0.7980 chunk 101 optimal weight: 0.9980 chunk 42 optimal weight: 0.5980 chunk 104 optimal weight: 1.9990 chunk 12 optimal weight: 1.9990 chunk 18 optimal weight: 3.9990 chunk 89 optimal weight: 0.9990 chunk 5 optimal weight: 0.8980 overall best weight: 0.8180 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 128 ASN B 185 GLN ** C 147 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 128 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 145 GLN ** M 128 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 117 GLN O 147 GLN Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3346 r_free = 0.3346 target = 0.129113 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 30)----------------| | r_work = 0.3206 r_free = 0.3206 target = 0.118133 restraints weight = 14100.970| |-----------------------------------------------------------------------------| r_work (start): 0.3237 rms_B_bonded: 1.12 r_work: 0.3154 rms_B_bonded: 1.86 restraints_weight: 0.5000 r_work: 0.3039 rms_B_bonded: 3.43 restraints_weight: 0.2500 r_work (final): 0.3039 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8217 moved from start: 1.3982 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.029 11247 Z= 0.169 Angle : 0.606 11.554 15262 Z= 0.289 Chirality : 0.041 0.175 1679 Planarity : 0.004 0.071 1936 Dihedral : 4.621 43.874 1458 Min Nonbonded Distance : 2.183 Molprobity Statistics. All-atom Clashscore : 11.28 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.79 % Favored : 93.21 % Rotamer: Outliers : 1.69 % Allowed : 17.24 % Favored : 81.07 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.82 (0.24), residues: 1296 helix: 1.24 (0.17), residues: 1041 sheet: None (None), residues: 0 loop : -2.36 (0.33), residues: 255 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP N 131 HIS 0.003 0.001 HIS E 113 PHE 0.017 0.001 PHE M 114 TYR 0.021 0.001 TYR E 137 ARG 0.014 0.001 ARG B 194 =============================================================================== Job complete usr+sys time: 2554.14 seconds wall clock time: 47 minutes 51.68 seconds (2871.68 seconds total)