Starting phenix.real_space_refine on Mon Jul 22 20:21:47 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8sxh_40852/07_2024/8sxh_40852.cif Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8sxh_40852/07_2024/8sxh_40852.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.94 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8sxh_40852/07_2024/8sxh_40852.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8sxh_40852/07_2024/8sxh_40852.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8sxh_40852/07_2024/8sxh_40852.cif" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8sxh_40852/07_2024/8sxh_40852.cif" } resolution = 3.94 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 Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.001 sd= 0.050 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 30 5.16 5 C 12327 2.51 5 N 3468 2.21 5 O 3894 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "E PHE 49": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E TYR 87": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I TYR 87": "CD1" <-> "CD2" "CE1" <-> "CE2" Time to flip residues: 0.06s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5388/modules/chem_data/mon_lib" Total number of atoms: 19719 Number of models: 1 Model: "" Number of chains: 12 Chain: "A" Number of atoms: 2706 Number of conformers: 1 Conformer: "" Number of residues, atoms: 361, 2706 Classifications: {'peptide': 361} Link IDs: {'PTRANS': 19, 'TRANS': 341} Chain breaks: 1 Chain: "B" Number of atoms: 2988 Number of conformers: 1 Conformer: "" Number of residues, atoms: 399, 2988 Classifications: {'peptide': 399} Link IDs: {'PTRANS': 22, 'TRANS': 376} Chain: "C" Number of atoms: 844 Number of conformers: 1 Conformer: "" Number of residues, atoms: 108, 844 Classifications: {'peptide': 108} Link IDs: {'PTRANS': 2, 'TRANS': 105} Chain: "D" Number of atoms: 35 Number of conformers: 1 Conformer: "" Number of residues, atoms: 7, 35 Classifications: {'peptide': 7} Incomplete info: {'truncation_to_alanine': 7} Link IDs: {'TRANS': 6} Unresolved non-hydrogen bonds: 14 Unresolved non-hydrogen angles: 21 Unresolved non-hydrogen dihedrals: 7 Planarities with less than four sites: {'UNK:plan-1': 7} Unresolved non-hydrogen planarities: 7 Chain: "E" Number of atoms: 2706 Number of conformers: 1 Conformer: "" Number of residues, atoms: 361, 2706 Classifications: {'peptide': 361} Link IDs: {'PTRANS': 19, 'TRANS': 341} Chain breaks: 1 Chain: "F" Number of atoms: 2988 Number of conformers: 1 Conformer: "" Number of residues, atoms: 399, 2988 Classifications: {'peptide': 399} Link IDs: {'PTRANS': 22, 'TRANS': 376} Chain: "G" Number of atoms: 844 Number of conformers: 1 Conformer: "" Number of residues, atoms: 108, 844 Classifications: {'peptide': 108} Link IDs: {'PTRANS': 2, 'TRANS': 105} Chain: "H" Number of atoms: 35 Number of conformers: 1 Conformer: "" Number of residues, atoms: 7, 35 Classifications: {'peptide': 7} Incomplete info: {'truncation_to_alanine': 7} Link IDs: {'TRANS': 6} Unresolved non-hydrogen bonds: 14 Unresolved non-hydrogen angles: 21 Unresolved non-hydrogen dihedrals: 7 Planarities with less than four sites: {'UNK:plan-1': 7} Unresolved non-hydrogen planarities: 7 Chain: "I" Number of atoms: 2706 Number of conformers: 1 Conformer: "" Number of residues, atoms: 361, 2706 Classifications: {'peptide': 361} Link IDs: {'PTRANS': 19, 'TRANS': 341} Chain breaks: 1 Chain: "J" Number of atoms: 2988 Number of conformers: 1 Conformer: "" Number of residues, atoms: 399, 2988 Classifications: {'peptide': 399} Link IDs: {'PTRANS': 22, 'TRANS': 376} Chain: "K" Number of atoms: 844 Number of conformers: 1 Conformer: "" Number of residues, atoms: 108, 844 Classifications: {'peptide': 108} Link IDs: {'PTRANS': 2, 'TRANS': 105} Chain: "L" Number of atoms: 35 Number of conformers: 1 Conformer: "" Number of residues, atoms: 7, 35 Classifications: {'peptide': 7} Incomplete info: {'truncation_to_alanine': 7} Link IDs: {'TRANS': 6} Unresolved non-hydrogen bonds: 14 Unresolved non-hydrogen angles: 21 Unresolved non-hydrogen dihedrals: 7 Planarities with less than four sites: {'UNK:plan-1': 7} Unresolved non-hydrogen planarities: 7 Time building chain proxies: 9.98, per 1000 atoms: 0.51 Number of scatterers: 19719 At special positions: 0 Unit cell: (197.478, 192.51, 89.424, 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 30 16.00 O 3894 8.00 N 3468 7.00 C 12327 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: 6.75 Conformation dependent library (CDL) restraints added in 3.3 seconds 5160 Ramachandran restraints generated. 2580 Oldfield, 0 Emsley, 2580 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 4752 Finding SS restraints... Secondary structure from input PDB file: 81 helices and 30 sheets defined 41.4% alpha, 15.2% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 2.73 Creating SS restraints... Processing helix chain 'A' and resid 42 through 60 removed outlier: 3.670A pdb=" N LEU A 46 " --> pdb=" O PRO A 42 " (cutoff:3.500A) removed outlier: 3.659A pdb=" N ALA A 58 " --> pdb=" O ASP A 54 " (cutoff:3.500A) Processing helix chain 'A' and resid 65 through 80 Processing helix chain 'A' and resid 91 through 101 Processing helix chain 'A' and resid 127 through 132 Processing helix chain 'A' and resid 152 through 161 Processing helix chain 'A' and resid 214 through 230 Processing helix chain 'A' and resid 248 through 260 Processing helix chain 'A' and resid 272 through 276 Processing helix chain 'A' and resid 302 through 314 Processing helix chain 'A' and resid 336 through 340 removed outlier: 3.736A pdb=" N ASP A 339 " --> pdb=" O LEU A 336 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N ARG A 340 " --> pdb=" O ASN A 337 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 336 through 340' Processing helix chain 'A' and resid 417 through 434 removed outlier: 3.806A pdb=" N ARG A 434 " --> pdb=" O LEU A 430 " (cutoff:3.500A) Processing helix chain 'B' and resid 42 through 60 removed outlier: 3.653A pdb=" N LEU B 46 " --> pdb=" O PRO B 42 " (cutoff:3.500A) Processing helix chain 'B' and resid 65 through 82 Processing helix chain 'B' and resid 89 through 98 removed outlier: 3.794A pdb=" N GLU B 98 " --> pdb=" O ALA B 94 " (cutoff:3.500A) Processing helix chain 'B' and resid 127 through 132 Processing helix chain 'B' and resid 152 through 161 Processing helix chain 'B' and resid 214 through 230 removed outlier: 5.309A pdb=" N VAL B 220 " --> pdb=" O GLY B 216 " (cutoff:3.500A) Processing helix chain 'B' and resid 248 through 260 removed outlier: 3.697A pdb=" N ALA B 252 " --> pdb=" O VAL B 248 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N PHE B 259 " --> pdb=" O VAL B 255 " (cutoff:3.500A) Processing helix chain 'B' and resid 302 through 314 removed outlier: 3.591A pdb=" N ILE B 306 " --> pdb=" O ALA B 302 " (cutoff:3.500A) Processing helix chain 'B' and resid 412 through 417 removed outlier: 3.944A pdb=" N SER B 416 " --> pdb=" O ARG B 412 " (cutoff:3.500A) removed outlier: 3.667A pdb=" N ASP B 417 " --> pdb=" O PRO B 413 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 412 through 417' Processing helix chain 'B' and resid 417 through 435 Processing helix chain 'C' and resid 49 through 65 Processing helix chain 'C' and resid 67 through 83 removed outlier: 3.559A pdb=" N ALA C 71 " --> pdb=" O ARG C 67 " (cutoff:3.500A) Processing helix chain 'C' and resid 84 through 99 Processing helix chain 'C' and resid 101 through 115 Processing helix chain 'C' and resid 118 through 133 Processing helix chain 'C' and resid 135 through 148 Processing helix chain 'E' and resid 42 through 60 removed outlier: 3.646A pdb=" N ALA E 58 " --> pdb=" O ASP E 54 " (cutoff:3.500A) Processing helix chain 'E' and resid 65 through 80 Processing helix chain 'E' and resid 91 through 101 Processing helix chain 'E' and resid 127 through 132 Processing helix chain 'E' and resid 152 through 161 Processing helix chain 'E' and resid 214 through 230 Processing helix chain 'E' and resid 248 through 260 Processing helix chain 'E' and resid 272 through 276 Processing helix chain 'E' and resid 302 through 314 Processing helix chain 'E' and resid 336 through 340 removed outlier: 3.727A pdb=" N ASP E 339 " --> pdb=" O LEU E 336 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N ARG E 340 " --> pdb=" O ASN E 337 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 336 through 340' Processing helix chain 'E' and resid 417 through 434 removed outlier: 3.833A pdb=" N ARG E 434 " --> pdb=" O LEU E 430 " (cutoff:3.500A) Processing helix chain 'F' and resid 42 through 60 removed outlier: 3.807A pdb=" N LEU F 46 " --> pdb=" O PRO F 42 " (cutoff:3.500A) Processing helix chain 'F' and resid 65 through 82 Processing helix chain 'F' and resid 89 through 98 removed outlier: 3.826A pdb=" N GLU F 98 " --> pdb=" O ALA F 94 " (cutoff:3.500A) Processing helix chain 'F' and resid 127 through 132 Processing helix chain 'F' and resid 152 through 161 Processing helix chain 'F' and resid 214 through 230 removed outlier: 5.228A pdb=" N VAL F 220 " --> pdb=" O GLY F 216 " (cutoff:3.500A) Processing helix chain 'F' and resid 248 through 260 removed outlier: 3.718A pdb=" N ALA F 252 " --> pdb=" O VAL F 248 " (cutoff:3.500A) removed outlier: 3.635A pdb=" N PHE F 259 " --> pdb=" O VAL F 255 " (cutoff:3.500A) Processing helix chain 'F' and resid 302 through 314 removed outlier: 3.732A pdb=" N ILE F 306 " --> pdb=" O ALA F 302 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N GLN F 314 " --> pdb=" O ALA F 310 " (cutoff:3.500A) Processing helix chain 'F' and resid 412 through 417 removed outlier: 3.886A pdb=" N SER F 416 " --> pdb=" O ARG F 412 " (cutoff:3.500A) removed outlier: 3.640A pdb=" N ASP F 417 " --> pdb=" O PRO F 413 " (cutoff:3.500A) No H-bonds generated for 'chain 'F' and resid 412 through 417' Processing helix chain 'F' and resid 417 through 435 Processing helix chain 'G' and resid 49 through 65 Processing helix chain 'G' and resid 67 through 83 removed outlier: 3.615A pdb=" N ALA G 71 " --> pdb=" O ARG G 67 " (cutoff:3.500A) Processing helix chain 'G' and resid 84 through 99 Processing helix chain 'G' and resid 101 through 115 Processing helix chain 'G' and resid 118 through 133 Processing helix chain 'G' and resid 135 through 148 Processing helix chain 'I' and resid 42 through 60 removed outlier: 3.544A pdb=" N LEU I 46 " --> pdb=" O PRO I 42 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N ALA I 58 " --> pdb=" O ASP I 54 " (cutoff:3.500A) Processing helix chain 'I' and resid 65 through 80 Processing helix chain 'I' and resid 91 through 101 Processing helix chain 'I' and resid 127 through 132 Processing helix chain 'I' and resid 152 through 161 Processing helix chain 'I' and resid 214 through 230 Processing helix chain 'I' and resid 248 through 260 Processing helix chain 'I' and resid 272 through 276 Processing helix chain 'I' and resid 302 through 314 removed outlier: 3.507A pdb=" N GLN I 314 " --> pdb=" O ALA I 310 " (cutoff:3.500A) Processing helix chain 'I' and resid 336 through 340 removed outlier: 3.744A pdb=" N ASP I 339 " --> pdb=" O LEU I 336 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N ARG I 340 " --> pdb=" O ASN I 337 " (cutoff:3.500A) No H-bonds generated for 'chain 'I' and resid 336 through 340' Processing helix chain 'I' and resid 417 through 434 removed outlier: 3.797A pdb=" N ARG I 434 " --> pdb=" O LEU I 430 " (cutoff:3.500A) Processing helix chain 'J' and resid 42 through 60 removed outlier: 3.682A pdb=" N LEU J 46 " --> pdb=" O PRO J 42 " (cutoff:3.500A) Processing helix chain 'J' and resid 65 through 82 Processing helix chain 'J' and resid 89 through 98 Processing helix chain 'J' and resid 127 through 132 Processing helix chain 'J' and resid 152 through 161 Processing helix chain 'J' and resid 214 through 230 removed outlier: 5.350A pdb=" N VAL J 220 " --> pdb=" O GLY J 216 " (cutoff:3.500A) Processing helix chain 'J' and resid 248 through 260 removed outlier: 3.665A pdb=" N ALA J 252 " --> pdb=" O VAL J 248 " (cutoff:3.500A) removed outlier: 3.628A pdb=" N PHE J 259 " --> pdb=" O VAL J 255 " (cutoff:3.500A) Processing helix chain 'J' and resid 302 through 314 removed outlier: 3.628A pdb=" N ILE J 306 " --> pdb=" O ALA J 302 " (cutoff:3.500A) Processing helix chain 'J' and resid 412 through 417 removed outlier: 3.960A pdb=" N SER J 416 " --> pdb=" O ARG J 412 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N ASP J 417 " --> pdb=" O PRO J 413 " (cutoff:3.500A) No H-bonds generated for 'chain 'J' and resid 412 through 417' Processing helix chain 'J' and resid 417 through 435 Processing helix chain 'K' and resid 49 through 65 Processing helix chain 'K' and resid 67 through 83 removed outlier: 3.549A pdb=" N ALA K 71 " --> pdb=" O ARG K 67 " (cutoff:3.500A) Processing helix chain 'K' and resid 84 through 99 Processing helix chain 'K' and resid 101 through 115 Processing helix chain 'K' and resid 118 through 133 Processing helix chain 'K' and resid 135 through 148 Processing sheet with id=AA1, first strand: chain 'A' and resid 104 through 106 removed outlier: 3.684A pdb=" N PHE A 104 " --> pdb=" O ILE A 189 " (cutoff:3.500A) removed outlier: 3.637A pdb=" N ALA A 187 " --> pdb=" O GLY A 106 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'A' and resid 109 through 114 removed outlier: 7.991A pdb=" N GLU A 110 " --> pdb=" O VAL A 121 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'A' and resid 146 through 147 removed outlier: 5.361A pdb=" N ILE A 140 " --> pdb=" O VAL A 173 " (cutoff:3.500A) removed outlier: 6.274A pdb=" N VAL A 173 " --> pdb=" O ILE A 140 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'A' and resid 194 through 196 removed outlier: 6.973A pdb=" N LEU A 292 " --> pdb=" O ILE A 318 " (cutoff:3.500A) removed outlier: 7.987A pdb=" N MET A 320 " --> pdb=" O LEU A 292 " (cutoff:3.500A) removed outlier: 6.200A pdb=" N VAL A 294 " --> pdb=" O MET A 320 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'A' and resid 277 through 280 removed outlier: 3.572A pdb=" N LEU A 277 " --> pdb=" O THR A 268 " (cutoff:3.500A) removed outlier: 3.766A pdb=" N TYR A 267 " --> pdb=" O TYR A 350 " (cutoff:3.500A) removed outlier: 5.809A pdb=" N LYS A 343 " --> pdb=" O LEU A 334 " (cutoff:3.500A) removed outlier: 7.263A pdb=" N LEU A 334 " --> pdb=" O LYS A 343 " (cutoff:3.500A) removed outlier: 5.848A pdb=" N THR A 345 " --> pdb=" O THR A 332 " (cutoff:3.500A) removed outlier: 6.437A pdb=" N THR A 332 " --> pdb=" O THR A 345 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'A' and resid 371 through 374 Processing sheet with id=AA7, first strand: chain 'B' and resid 86 through 88 removed outlier: 5.645A pdb=" N LYS B 343 " --> pdb=" O LEU B 334 " (cutoff:3.500A) removed outlier: 7.165A pdb=" N LEU B 334 " --> pdb=" O LYS B 343 " (cutoff:3.500A) removed outlier: 5.451A pdb=" N THR B 345 " --> pdb=" O THR B 332 " (cutoff:3.500A) removed outlier: 6.451A pdb=" N THR B 332 " --> pdb=" O THR B 345 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'B' and resid 109 through 111 Processing sheet with id=AA9, first strand: chain 'B' and resid 146 through 147 removed outlier: 6.599A pdb=" N THR B 171 " --> pdb=" O VAL B 141 " (cutoff:3.500A) removed outlier: 4.664A pdb=" N ILE B 143 " --> pdb=" O THR B 169 " (cutoff:3.500A) removed outlier: 6.849A pdb=" N THR B 169 " --> pdb=" O ILE B 143 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain 'B' and resid 194 through 200 removed outlier: 5.429A pdb=" N SER B 196 " --> pdb=" O ARG B 207 " (cutoff:3.500A) removed outlier: 7.209A pdb=" N ARG B 207 " --> pdb=" O SER B 196 " (cutoff:3.500A) removed outlier: 5.367A pdb=" N VAL B 198 " --> pdb=" O TYR B 205 " (cutoff:3.500A) removed outlier: 6.596A pdb=" N TYR B 205 " --> pdb=" O VAL B 198 " (cutoff:3.500A) removed outlier: 6.835A pdb=" N ALA B 204 " --> pdb=" O VAL B 238 " (cutoff:3.500A) removed outlier: 7.763A pdb=" N ASP B 240 " --> pdb=" O ALA B 204 " (cutoff:3.500A) removed outlier: 6.898A pdb=" N LEU B 206 " --> pdb=" O ASP B 240 " (cutoff:3.500A) removed outlier: 6.605A pdb=" N LEU B 237 " --> pdb=" O VAL B 293 " (cutoff:3.500A) removed outlier: 7.913A pdb=" N LEU B 295 " --> pdb=" O LEU B 237 " (cutoff:3.500A) removed outlier: 7.208A pdb=" N LEU B 239 " --> pdb=" O LEU B 295 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain 'B' and resid 372 through 375 Processing sheet with id=AB3, first strand: chain 'E' and resid 104 through 106 removed outlier: 3.742A pdb=" N PHE E 104 " --> pdb=" O ILE E 189 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N ALA E 187 " --> pdb=" O GLY E 106 " (cutoff:3.500A) Processing sheet with id=AB4, first strand: chain 'E' and resid 109 through 114 removed outlier: 8.032A pdb=" N GLU E 110 " --> pdb=" O VAL E 121 " (cutoff:3.500A) removed outlier: 3.594A pdb=" N VAL E 121 " --> pdb=" O GLU E 110 " (cutoff:3.500A) Processing sheet with id=AB5, first strand: chain 'E' and resid 146 through 147 removed outlier: 5.311A pdb=" N ILE E 140 " --> pdb=" O VAL E 173 " (cutoff:3.500A) removed outlier: 6.282A pdb=" N VAL E 173 " --> pdb=" O ILE E 140 " (cutoff:3.500A) Processing sheet with id=AB6, first strand: chain 'E' and resid 194 through 196 removed outlier: 6.930A pdb=" N LEU E 292 " --> pdb=" O ILE E 318 " (cutoff:3.500A) removed outlier: 7.942A pdb=" N MET E 320 " --> pdb=" O LEU E 292 " (cutoff:3.500A) removed outlier: 6.160A pdb=" N VAL E 294 " --> pdb=" O MET E 320 " (cutoff:3.500A) Processing sheet with id=AB7, first strand: chain 'E' and resid 277 through 280 removed outlier: 3.509A pdb=" N LEU E 277 " --> pdb=" O THR E 268 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N VAL E 266 " --> pdb=" O PHE E 279 " (cutoff:3.500A) removed outlier: 3.750A pdb=" N TYR E 267 " --> pdb=" O TYR E 350 " (cutoff:3.500A) removed outlier: 5.780A pdb=" N LYS E 343 " --> pdb=" O LEU E 334 " (cutoff:3.500A) removed outlier: 7.202A pdb=" N LEU E 334 " --> pdb=" O LYS E 343 " (cutoff:3.500A) removed outlier: 5.943A pdb=" N THR E 345 " --> pdb=" O THR E 332 " (cutoff:3.500A) removed outlier: 6.705A pdb=" N THR E 332 " --> pdb=" O THR E 345 " (cutoff:3.500A) Processing sheet with id=AB8, first strand: chain 'F' and resid 86 through 88 removed outlier: 5.647A pdb=" N LYS F 343 " --> pdb=" O LEU F 334 " (cutoff:3.500A) removed outlier: 7.131A pdb=" N LEU F 334 " --> pdb=" O LYS F 343 " (cutoff:3.500A) removed outlier: 5.467A pdb=" N THR F 345 " --> pdb=" O THR F 332 " (cutoff:3.500A) removed outlier: 6.453A pdb=" N THR F 332 " --> pdb=" O THR F 345 " (cutoff:3.500A) Processing sheet with id=AB9, first strand: chain 'F' and resid 109 through 111 Processing sheet with id=AC1, first strand: chain 'F' and resid 146 through 147 removed outlier: 6.597A pdb=" N THR F 171 " --> pdb=" O VAL F 141 " (cutoff:3.500A) removed outlier: 4.707A pdb=" N ILE F 143 " --> pdb=" O THR F 169 " (cutoff:3.500A) removed outlier: 6.867A pdb=" N THR F 169 " --> pdb=" O ILE F 143 " (cutoff:3.500A) Processing sheet with id=AC2, first strand: chain 'F' and resid 194 through 200 removed outlier: 5.481A pdb=" N SER F 196 " --> pdb=" O ARG F 207 " (cutoff:3.500A) removed outlier: 7.258A pdb=" N ARG F 207 " --> pdb=" O SER F 196 " (cutoff:3.500A) removed outlier: 5.485A pdb=" N VAL F 198 " --> pdb=" O TYR F 205 " (cutoff:3.500A) removed outlier: 6.636A pdb=" N TYR F 205 " --> pdb=" O VAL F 198 " (cutoff:3.500A) removed outlier: 6.869A pdb=" N ALA F 204 " --> pdb=" O VAL F 238 " (cutoff:3.500A) removed outlier: 7.814A pdb=" N ASP F 240 " --> pdb=" O ALA F 204 " (cutoff:3.500A) removed outlier: 6.933A pdb=" N LEU F 206 " --> pdb=" O ASP F 240 " (cutoff:3.500A) removed outlier: 7.074A pdb=" N LEU F 237 " --> pdb=" O VAL F 293 " (cutoff:3.500A) removed outlier: 7.899A pdb=" N LEU F 295 " --> pdb=" O LEU F 237 " (cutoff:3.500A) removed outlier: 7.183A pdb=" N LEU F 239 " --> pdb=" O LEU F 295 " (cutoff:3.500A) Processing sheet with id=AC3, first strand: chain 'F' and resid 372 through 375 Processing sheet with id=AC4, first strand: chain 'I' and resid 104 through 106 removed outlier: 3.713A pdb=" N PHE I 104 " --> pdb=" O ILE I 189 " (cutoff:3.500A) removed outlier: 3.615A pdb=" N ALA I 187 " --> pdb=" O GLY I 106 " (cutoff:3.500A) Processing sheet with id=AC5, first strand: chain 'I' and resid 109 through 114 removed outlier: 7.893A pdb=" N GLU I 110 " --> pdb=" O VAL I 121 " (cutoff:3.500A) Processing sheet with id=AC6, first strand: chain 'I' and resid 146 through 147 removed outlier: 5.342A pdb=" N ILE I 140 " --> pdb=" O VAL I 173 " (cutoff:3.500A) removed outlier: 6.289A pdb=" N VAL I 173 " --> pdb=" O ILE I 140 " (cutoff:3.500A) Processing sheet with id=AC7, first strand: chain 'I' and resid 194 through 196 Processing sheet with id=AC8, first strand: chain 'I' and resid 277 through 280 removed outlier: 3.502A pdb=" N LEU I 277 " --> pdb=" O THR I 268 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N VAL I 266 " --> pdb=" O PHE I 279 " (cutoff:3.500A) removed outlier: 3.753A pdb=" N TYR I 267 " --> pdb=" O TYR I 350 " (cutoff:3.500A) removed outlier: 5.877A pdb=" N THR I 345 " --> pdb=" O THR I 332 " (cutoff:3.500A) removed outlier: 6.559A pdb=" N THR I 332 " --> pdb=" O THR I 345 " (cutoff:3.500A) Processing sheet with id=AC9, first strand: chain 'J' and resid 86 through 88 removed outlier: 5.588A pdb=" N LYS J 343 " --> pdb=" O LEU J 334 " (cutoff:3.500A) removed outlier: 7.105A pdb=" N LEU J 334 " --> pdb=" O LYS J 343 " (cutoff:3.500A) removed outlier: 5.443A pdb=" N THR J 345 " --> pdb=" O THR J 332 " (cutoff:3.500A) removed outlier: 6.448A pdb=" N THR J 332 " --> pdb=" O THR J 345 " (cutoff:3.500A) Processing sheet with id=AD1, first strand: chain 'J' and resid 109 through 111 Processing sheet with id=AD2, first strand: chain 'J' and resid 146 through 147 removed outlier: 6.618A pdb=" N THR J 171 " --> pdb=" O VAL J 141 " (cutoff:3.500A) removed outlier: 4.723A pdb=" N ILE J 143 " --> pdb=" O THR J 169 " (cutoff:3.500A) removed outlier: 6.900A pdb=" N THR J 169 " --> pdb=" O ILE J 143 " (cutoff:3.500A) Processing sheet with id=AD3, first strand: chain 'J' and resid 194 through 200 removed outlier: 5.517A pdb=" N SER J 196 " --> pdb=" O ARG J 207 " (cutoff:3.500A) removed outlier: 7.275A pdb=" N ARG J 207 " --> pdb=" O SER J 196 " (cutoff:3.500A) removed outlier: 5.510A pdb=" N VAL J 198 " --> pdb=" O TYR J 205 " (cutoff:3.500A) removed outlier: 6.623A pdb=" N TYR J 205 " --> pdb=" O VAL J 198 " (cutoff:3.500A) removed outlier: 6.858A pdb=" N ALA J 204 " --> pdb=" O VAL J 238 " (cutoff:3.500A) removed outlier: 7.842A pdb=" N ASP J 240 " --> pdb=" O ALA J 204 " (cutoff:3.500A) removed outlier: 7.023A pdb=" N LEU J 206 " --> pdb=" O ASP J 240 " (cutoff:3.500A) removed outlier: 6.752A pdb=" N LEU J 237 " --> pdb=" O VAL J 293 " (cutoff:3.500A) removed outlier: 7.921A pdb=" N LEU J 295 " --> pdb=" O LEU J 237 " (cutoff:3.500A) removed outlier: 7.095A pdb=" N LEU J 239 " --> pdb=" O LEU J 295 " (cutoff:3.500A) 903 hydrogen bonds defined for protein. 2583 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: 6.84 Time building geometry restraints manager: 7.45 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.23 - 1.34: 6821 1.34 - 1.46: 3011 1.46 - 1.57: 10091 1.57 - 1.69: 0 1.69 - 1.80: 60 Bond restraints: 19983 Sorted by residual: bond pdb=" C GLU E 200 " pdb=" N PRO E 201 " ideal model delta sigma weight residual 1.330 1.340 -0.010 1.19e-02 7.06e+03 7.26e-01 bond pdb=" C VAL J 61 " pdb=" N GLU J 62 " ideal model delta sigma weight residual 1.339 1.293 0.046 5.57e-02 3.22e+02 6.97e-01 bond pdb=" N VAL I 333 " pdb=" CA VAL I 333 " ideal model delta sigma weight residual 1.474 1.463 0.011 1.57e-02 4.06e+03 5.11e-01 bond pdb=" N VAL A 333 " pdb=" CA VAL A 333 " ideal model delta sigma weight residual 1.474 1.463 0.011 1.57e-02 4.06e+03 5.04e-01 bond pdb=" CA THR A 345 " pdb=" C THR A 345 " ideal model delta sigma weight residual 1.526 1.519 0.008 1.15e-02 7.56e+03 4.63e-01 ... (remaining 19978 not shown) Histogram of bond angle deviations from ideal: 100.30 - 107.03: 564 107.03 - 113.76: 11225 113.76 - 120.49: 7644 120.49 - 127.22: 7459 127.22 - 133.95: 144 Bond angle restraints: 27036 Sorted by residual: angle pdb=" N LEU E 292 " pdb=" CA LEU E 292 " pdb=" C LEU E 292 " ideal model delta sigma weight residual 108.26 110.87 -2.61 1.66e+00 3.63e-01 2.48e+00 angle pdb=" N VAL F 219 " pdb=" CA VAL F 219 " pdb=" C VAL F 219 " ideal model delta sigma weight residual 110.36 108.80 1.56 1.05e+00 9.07e-01 2.22e+00 angle pdb=" N VAL F 293 " pdb=" CA VAL F 293 " pdb=" C VAL F 293 " ideal model delta sigma weight residual 109.34 106.26 3.08 2.08e+00 2.31e-01 2.20e+00 angle pdb=" N ALA J 301 " pdb=" CA ALA J 301 " pdb=" C ALA J 301 " ideal model delta sigma weight residual 111.96 114.03 -2.07 1.41e+00 5.03e-01 2.16e+00 angle pdb=" C MET I 77 " pdb=" N LEU I 78 " pdb=" CA LEU I 78 " ideal model delta sigma weight residual 121.81 119.20 2.61 1.83e+00 2.99e-01 2.03e+00 ... (remaining 27031 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.37: 11146 17.37 - 34.74: 890 34.74 - 52.10: 203 52.10 - 69.47: 28 69.47 - 86.84: 24 Dihedral angle restraints: 12291 sinusoidal: 4863 harmonic: 7428 Sorted by residual: dihedral pdb=" CA ASP J 323 " pdb=" CB ASP J 323 " pdb=" CG ASP J 323 " pdb=" OD1 ASP J 323 " ideal model delta sinusoidal sigma weight residual -30.00 -89.40 59.40 1 2.00e+01 2.50e-03 1.18e+01 dihedral pdb=" CA ASP F 323 " pdb=" CB ASP F 323 " pdb=" CG ASP F 323 " pdb=" OD1 ASP F 323 " ideal model delta sinusoidal sigma weight residual -30.00 -88.95 58.95 1 2.00e+01 2.50e-03 1.16e+01 dihedral pdb=" CA ASP B 323 " pdb=" CB ASP B 323 " pdb=" CG ASP B 323 " pdb=" OD1 ASP B 323 " ideal model delta sinusoidal sigma weight residual -30.00 -88.78 58.78 1 2.00e+01 2.50e-03 1.16e+01 ... (remaining 12288 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.027: 1917 0.027 - 0.053: 789 0.053 - 0.080: 167 0.080 - 0.106: 153 0.106 - 0.133: 94 Chirality restraints: 3120 Sorted by residual: chirality pdb=" CA VAL F 173 " pdb=" N VAL F 173 " pdb=" C VAL F 173 " pdb=" CB VAL F 173 " both_signs ideal model delta sigma weight residual False 2.44 2.57 -0.13 2.00e-01 2.50e+01 4.41e-01 chirality pdb=" CA ILE J 366 " pdb=" N ILE J 366 " pdb=" C ILE J 366 " pdb=" CB ILE J 366 " both_signs ideal model delta sigma weight residual False 2.43 2.57 -0.13 2.00e-01 2.50e+01 4.37e-01 chirality pdb=" CA VAL J 173 " pdb=" N VAL J 173 " pdb=" C VAL J 173 " pdb=" CB VAL J 173 " both_signs ideal model delta sigma weight residual False 2.44 2.57 -0.13 2.00e-01 2.50e+01 4.36e-01 ... (remaining 3117 not shown) Planarity restraints: 3597 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C ASP E 285 " -0.022 5.00e-02 4.00e+02 3.31e-02 1.75e+00 pdb=" N PRO E 286 " 0.057 5.00e-02 4.00e+02 pdb=" CA PRO E 286 " -0.017 5.00e-02 4.00e+02 pdb=" CD PRO E 286 " -0.018 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C ASP I 285 " -0.022 5.00e-02 4.00e+02 3.30e-02 1.75e+00 pdb=" N PRO I 286 " 0.057 5.00e-02 4.00e+02 pdb=" CA PRO I 286 " -0.017 5.00e-02 4.00e+02 pdb=" CD PRO I 286 " -0.018 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C ASP A 285 " -0.020 5.00e-02 4.00e+02 3.06e-02 1.50e+00 pdb=" N PRO A 286 " 0.053 5.00e-02 4.00e+02 pdb=" CA PRO A 286 " -0.016 5.00e-02 4.00e+02 pdb=" CD PRO A 286 " -0.017 5.00e-02 4.00e+02 ... (remaining 3594 not shown) Histogram of nonbonded interaction distances: 2.00 - 2.58: 252 2.58 - 3.16: 18038 3.16 - 3.74: 30550 3.74 - 4.32: 39952 4.32 - 4.90: 66953 Nonbonded interactions: 155745 Sorted by model distance: nonbonded pdb=" OD2 ASP A 285 " pdb=" OG SER A 287 " model vdw 1.996 2.440 nonbonded pdb=" OG1 THR B 332 " pdb=" OG1 THR B 346 " model vdw 2.042 2.440 nonbonded pdb=" OG1 THR J 332 " pdb=" OG1 THR J 346 " model vdw 2.055 2.440 nonbonded pdb=" OG1 THR F 332 " pdb=" OG1 THR F 346 " model vdw 2.093 2.440 nonbonded pdb=" OG1 THR A 332 " pdb=" OG1 THR A 346 " model vdw 2.111 2.440 ... (remaining 155740 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 38 through 375 or resid 414 through 436)) selection = chain 'E' selection = (chain 'F' and (resid 38 through 375 or resid 414 through 436)) selection = chain 'I' selection = (chain 'J' and (resid 38 through 375 or resid 414 through 436)) } ncs_group { reference = chain 'C' selection = chain 'G' selection = chain 'K' } ncs_group { reference = chain 'D' selection = chain 'H' selection = chain 'L' } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as group one per residue Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 1.370 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.020 Extract box with map and model: 0.710 Check model and map are aligned: 0.150 Set scattering table: 0.160 Process input model: 51.280 Find NCS groups from input model: 1.110 Set up NCS constraints: 0.130 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.010 Load rotamer database and sin/cos tables:3.200 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 58.140 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7495 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 : 0.003 0.046 19983 Z= 0.171 Angle : 0.457 4.047 27036 Z= 0.235 Chirality : 0.039 0.133 3120 Planarity : 0.003 0.033 3597 Dihedral : 13.702 86.839 7539 Min Nonbonded Distance : 1.996 Molprobity Statistics. All-atom Clashscore : 7.04 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.19 % Favored : 95.81 % Rotamer: Outliers : 0.00 % Allowed : 3.01 % Favored : 96.99 % 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: 1.11 (0.17), residues: 2580 helix: 2.19 (0.17), residues: 978 sheet: -0.18 (0.25), residues: 438 loop : -0.09 (0.18), residues: 1164 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.002 0.001 TRP C 111 HIS 0.001 0.001 HIS B 84 PHE 0.006 0.001 PHE B 211 TYR 0.010 0.001 TYR A 87 ARG 0.002 0.000 ARG E 55 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5160 Ramachandran restraints generated. 2580 Oldfield, 0 Emsley, 2580 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5160 Ramachandran restraints generated. 2580 Oldfield, 0 Emsley, 2580 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 278 residues out of total 2094 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 278 time to evaluate : 2.260 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 292 LEU cc_start: 0.8984 (tt) cc_final: 0.8584 (tt) REVERT: B 175 ASP cc_start: 0.6566 (t0) cc_final: 0.6299 (t0) REVERT: C 139 MET cc_start: 0.7643 (mtm) cc_final: 0.7361 (mtp) REVERT: F 175 ASP cc_start: 0.6899 (t0) cc_final: 0.6522 (t0) REVERT: F 391 HIS cc_start: 0.8563 (p-80) cc_final: 0.8272 (p-80) REVERT: G 66 ASN cc_start: 0.8090 (t0) cc_final: 0.7744 (t0) REVERT: G 93 ARG cc_start: 0.8561 (mmt90) cc_final: 0.8153 (mmt90) REVERT: J 153 MET cc_start: 0.7590 (tmm) cc_final: 0.7190 (tmm) REVERT: K 137 GLU cc_start: 0.8161 (pm20) cc_final: 0.7954 (pm20) REVERT: K 145 VAL cc_start: 0.8003 (t) cc_final: 0.7784 (t) outliers start: 0 outliers final: 0 residues processed: 278 average time/residue: 0.3461 time to fit residues: 142.7221 Evaluate side-chains 183 residues out of total 2094 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 183 time to evaluate : 2.167 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 255 random chunks: chunk 215 optimal weight: 0.9990 chunk 193 optimal weight: 0.9990 chunk 107 optimal weight: 1.9990 chunk 66 optimal weight: 3.9990 chunk 130 optimal weight: 7.9990 chunk 103 optimal weight: 2.9990 chunk 199 optimal weight: 0.9980 chunk 77 optimal weight: 0.6980 chunk 121 optimal weight: 0.0770 chunk 148 optimal weight: 2.9990 chunk 231 optimal weight: 0.9990 overall best weight: 0.7542 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 360 GLN B 394 ASN E 225 GLN E 360 GLN F 151 GLN F 394 ASN I 360 GLN J 394 ASN Total number of N/Q/H flips: 8 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7500 moved from start: 0.1391 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.056 19983 Z= 0.207 Angle : 0.531 6.692 27036 Z= 0.273 Chirality : 0.041 0.143 3120 Planarity : 0.004 0.036 3597 Dihedral : 3.775 17.281 2823 Min Nonbonded Distance : 2.167 Molprobity Statistics. All-atom Clashscore : 8.78 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.64 % Favored : 96.36 % Rotamer: Outliers : 0.91 % Allowed : 8.93 % Favored : 90.16 % 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: 1.12 (0.17), residues: 2580 helix: 1.95 (0.16), residues: 1011 sheet: -0.18 (0.25), residues: 441 loop : 0.13 (0.19), residues: 1128 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.021 0.003 TRP G 111 HIS 0.005 0.001 HIS J 391 PHE 0.028 0.001 PHE B 180 TYR 0.018 0.001 TYR K 141 ARG 0.004 0.000 ARG J 401 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5160 Ramachandran restraints generated. 2580 Oldfield, 0 Emsley, 2580 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5160 Ramachandran restraints generated. 2580 Oldfield, 0 Emsley, 2580 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 220 residues out of total 2094 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 19 poor density : 201 time to evaluate : 2.247 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 175 ASP cc_start: 0.6668 (t0) cc_final: 0.6374 (t0) REVERT: B 274 ASN cc_start: 0.7087 (p0) cc_final: 0.6779 (p0) REVERT: B 391 HIS cc_start: 0.8661 (p-80) cc_final: 0.8174 (p-80) REVERT: C 83 ARG cc_start: 0.7935 (ptt180) cc_final: 0.7684 (ptt180) REVERT: E 98 GLU cc_start: 0.6709 (tp30) cc_final: 0.6225 (tp30) REVERT: F 175 ASP cc_start: 0.6937 (t0) cc_final: 0.6576 (t0) REVERT: G 93 ARG cc_start: 0.8654 (mmt90) cc_final: 0.8306 (mmt90) REVERT: G 139 MET cc_start: 0.7825 (mmt) cc_final: 0.7447 (ptp) REVERT: I 53 LEU cc_start: 0.7940 (tt) cc_final: 0.7652 (tp) REVERT: J 153 MET cc_start: 0.7506 (tmm) cc_final: 0.7084 (tmm) outliers start: 19 outliers final: 12 residues processed: 211 average time/residue: 0.3262 time to fit residues: 106.0182 Evaluate side-chains 188 residues out of total 2094 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 12 poor density : 176 time to evaluate : 2.289 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 41 LEU Chi-restraints excluded: chain B residue 127 THR Chi-restraints excluded: chain C residue 120 ASP Chi-restraints excluded: chain F residue 127 THR Chi-restraints excluded: chain F residue 253 VAL Chi-restraints excluded: chain F residue 294 VAL Chi-restraints excluded: chain G residue 94 ILE Chi-restraints excluded: chain J residue 43 LEU Chi-restraints excluded: chain J residue 111 VAL Chi-restraints excluded: chain J residue 127 THR Chi-restraints excluded: chain J residue 417 ASP Chi-restraints excluded: chain K residue 55 SER Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 255 random chunks: chunk 128 optimal weight: 0.4980 chunk 71 optimal weight: 0.0020 chunk 192 optimal weight: 0.9980 chunk 157 optimal weight: 7.9990 chunk 63 optimal weight: 0.1980 chunk 231 optimal weight: 0.9980 chunk 250 optimal weight: 1.9990 chunk 206 optimal weight: 0.2980 chunk 230 optimal weight: 3.9990 chunk 79 optimal weight: 0.8980 chunk 186 optimal weight: 0.5980 overall best weight: 0.3188 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 360 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 360 GLN ** G 64 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 151 GLN I 360 GLN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7441 moved from start: 0.1860 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.036 19983 Z= 0.146 Angle : 0.504 7.907 27036 Z= 0.256 Chirality : 0.040 0.147 3120 Planarity : 0.004 0.034 3597 Dihedral : 3.617 15.432 2823 Min Nonbonded Distance : 2.179 Molprobity Statistics. All-atom Clashscore : 8.48 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.29 % Favored : 96.71 % Rotamer: Outliers : 1.05 % Allowed : 11.80 % Favored : 87.15 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.19 (0.17), residues: 2580 helix: 1.95 (0.16), residues: 1014 sheet: 0.04 (0.26), residues: 396 loop : 0.12 (0.18), residues: 1170 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.002 TRP G 111 HIS 0.008 0.001 HIS F 391 PHE 0.020 0.001 PHE B 180 TYR 0.028 0.001 TYR K 141 ARG 0.005 0.000 ARG C 134 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5160 Ramachandran restraints generated. 2580 Oldfield, 0 Emsley, 2580 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5160 Ramachandran restraints generated. 2580 Oldfield, 0 Emsley, 2580 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 231 residues out of total 2094 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 22 poor density : 209 time to evaluate : 2.369 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 175 ASP cc_start: 0.6647 (t0) cc_final: 0.6373 (t0) REVERT: B 184 LEU cc_start: 0.8804 (mm) cc_final: 0.8589 (mt) REVERT: B 274 ASN cc_start: 0.7139 (p0) cc_final: 0.6784 (p0) REVERT: B 391 HIS cc_start: 0.8704 (p-80) cc_final: 0.8090 (p-80) REVERT: E 98 GLU cc_start: 0.6609 (tp30) cc_final: 0.6385 (tp30) REVERT: F 153 MET cc_start: 0.7874 (tmm) cc_final: 0.7318 (tmm) REVERT: F 175 ASP cc_start: 0.7024 (t0) cc_final: 0.6666 (t0) REVERT: F 184 LEU cc_start: 0.8458 (mm) cc_final: 0.8257 (mt) REVERT: G 92 PHE cc_start: 0.7709 (t80) cc_final: 0.7243 (t80) REVERT: G 139 MET cc_start: 0.7905 (mmt) cc_final: 0.7408 (ptp) REVERT: I 53 LEU cc_start: 0.7994 (tt) cc_final: 0.7725 (tp) REVERT: I 226 LEU cc_start: 0.7808 (OUTLIER) cc_final: 0.7597 (tt) REVERT: I 292 LEU cc_start: 0.9124 (tt) cc_final: 0.8773 (tt) REVERT: J 153 MET cc_start: 0.7443 (tmm) cc_final: 0.6997 (tmm) outliers start: 22 outliers final: 16 residues processed: 222 average time/residue: 0.3317 time to fit residues: 112.2057 Evaluate side-chains 198 residues out of total 2094 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 17 poor density : 181 time to evaluate : 2.072 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 41 LEU Chi-restraints excluded: chain A residue 322 THR Chi-restraints excluded: chain B residue 127 THR Chi-restraints excluded: chain B residue 157 VAL Chi-restraints excluded: chain B residue 417 ASP Chi-restraints excluded: chain C residue 120 ASP Chi-restraints excluded: chain E residue 210 GLN Chi-restraints excluded: chain E residue 322 THR Chi-restraints excluded: chain F residue 127 THR Chi-restraints excluded: chain F residue 417 ASP Chi-restraints excluded: chain G residue 51 ASP Chi-restraints excluded: chain G residue 94 ILE Chi-restraints excluded: chain I residue 226 LEU Chi-restraints excluded: chain I residue 322 THR Chi-restraints excluded: chain J residue 43 LEU Chi-restraints excluded: chain J residue 127 THR Chi-restraints excluded: chain K residue 55 SER Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 255 random chunks: chunk 229 optimal weight: 2.9990 chunk 174 optimal weight: 3.9990 chunk 120 optimal weight: 0.9990 chunk 25 optimal weight: 0.0570 chunk 110 optimal weight: 0.6980 chunk 155 optimal weight: 8.9990 chunk 232 optimal weight: 2.9990 chunk 246 optimal weight: 0.7980 chunk 121 optimal weight: 0.7980 chunk 220 optimal weight: 6.9990 chunk 66 optimal weight: 2.9990 overall best weight: 0.6700 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 360 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 422 GLN ** F 297 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 64 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 419 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7478 moved from start: 0.2040 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.043 19983 Z= 0.179 Angle : 0.509 8.124 27036 Z= 0.258 Chirality : 0.041 0.223 3120 Planarity : 0.004 0.036 3597 Dihedral : 3.649 16.700 2823 Min Nonbonded Distance : 2.180 Molprobity Statistics. All-atom Clashscore : 9.24 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.57 % Favored : 96.43 % Rotamer: Outliers : 1.38 % Allowed : 14.37 % Favored : 84.24 % 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: 1.11 (0.17), residues: 2580 helix: 1.92 (0.17), residues: 1011 sheet: -0.14 (0.25), residues: 414 loop : 0.11 (0.18), residues: 1155 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.029 0.004 TRP K 111 HIS 0.007 0.001 HIS F 391 PHE 0.015 0.001 PHE J 180 TYR 0.033 0.001 TYR K 141 ARG 0.005 0.000 ARG F 401 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5160 Ramachandran restraints generated. 2580 Oldfield, 0 Emsley, 2580 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5160 Ramachandran restraints generated. 2580 Oldfield, 0 Emsley, 2580 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 214 residues out of total 2094 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 29 poor density : 185 time to evaluate : 2.365 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 175 ASP cc_start: 0.6690 (t0) cc_final: 0.6407 (t0) REVERT: B 184 LEU cc_start: 0.8871 (mm) cc_final: 0.8617 (mt) REVERT: B 274 ASN cc_start: 0.7195 (p0) cc_final: 0.6823 (p0) REVERT: B 391 HIS cc_start: 0.8744 (p-80) cc_final: 0.8108 (p-80) REVERT: C 83 ARG cc_start: 0.7926 (ptt180) cc_final: 0.7688 (ptt180) REVERT: E 98 GLU cc_start: 0.6721 (tp30) cc_final: 0.6411 (tp30) REVERT: F 175 ASP cc_start: 0.7037 (t0) cc_final: 0.6799 (t0) REVERT: F 184 LEU cc_start: 0.8535 (mm) cc_final: 0.8276 (mt) REVERT: I 53 LEU cc_start: 0.8015 (tt) cc_final: 0.7782 (tp) REVERT: J 82 ASP cc_start: 0.8461 (t70) cc_final: 0.8241 (t0) REVERT: J 153 MET cc_start: 0.7458 (tmm) cc_final: 0.7005 (tmm) REVERT: K 111 TRP cc_start: 0.7662 (t60) cc_final: 0.6938 (t60) outliers start: 29 outliers final: 20 residues processed: 203 average time/residue: 0.3378 time to fit residues: 105.0226 Evaluate side-chains 198 residues out of total 2094 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 20 poor density : 178 time to evaluate : 2.255 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 41 LEU Chi-restraints excluded: chain A residue 226 LEU Chi-restraints excluded: chain A residue 322 THR Chi-restraints excluded: chain B residue 127 THR Chi-restraints excluded: chain B residue 388 LEU Chi-restraints excluded: chain B residue 417 ASP Chi-restraints excluded: chain C residue 120 ASP Chi-restraints excluded: chain E residue 43 LEU Chi-restraints excluded: chain E residue 81 LEU Chi-restraints excluded: chain E residue 210 GLN Chi-restraints excluded: chain E residue 322 THR Chi-restraints excluded: chain F residue 127 THR Chi-restraints excluded: chain F residue 253 VAL Chi-restraints excluded: chain F residue 417 ASP Chi-restraints excluded: chain G residue 94 ILE Chi-restraints excluded: chain I residue 322 THR Chi-restraints excluded: chain J residue 43 LEU Chi-restraints excluded: chain J residue 111 VAL Chi-restraints excluded: chain J residue 127 THR Chi-restraints excluded: chain J residue 417 ASP Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 255 random chunks: chunk 205 optimal weight: 2.9990 chunk 139 optimal weight: 3.9990 chunk 3 optimal weight: 0.5980 chunk 183 optimal weight: 1.9990 chunk 101 optimal weight: 1.9990 chunk 210 optimal weight: 0.9980 chunk 170 optimal weight: 5.9990 chunk 0 optimal weight: 4.9990 chunk 125 optimal weight: 3.9990 chunk 221 optimal weight: 0.0470 chunk 62 optimal weight: 4.9990 overall best weight: 1.1282 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 230 ASN ** A 360 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 422 GLN ** F 297 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 419 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7536 moved from start: 0.2124 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.059 19983 Z= 0.245 Angle : 0.547 8.319 27036 Z= 0.278 Chirality : 0.041 0.210 3120 Planarity : 0.004 0.129 3597 Dihedral : 3.851 18.716 2823 Min Nonbonded Distance : 2.189 Molprobity Statistics. All-atom Clashscore : 10.58 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.11 % Favored : 95.89 % Rotamer: Outliers : 1.86 % Allowed : 15.66 % Favored : 82.47 % 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: 1.05 (0.17), residues: 2580 helix: 1.79 (0.17), residues: 1011 sheet: -0.06 (0.27), residues: 384 loop : 0.10 (0.18), residues: 1185 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.018 0.003 TRP K 111 HIS 0.005 0.001 HIS F 391 PHE 0.014 0.001 PHE J 180 TYR 0.036 0.002 TYR K 141 ARG 0.008 0.000 ARG G 134 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5160 Ramachandran restraints generated. 2580 Oldfield, 0 Emsley, 2580 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5160 Ramachandran restraints generated. 2580 Oldfield, 0 Emsley, 2580 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 220 residues out of total 2094 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 39 poor density : 181 time to evaluate : 2.257 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 175 ASP cc_start: 0.6733 (t0) cc_final: 0.6443 (t0) REVERT: B 391 HIS cc_start: 0.8667 (p-80) cc_final: 0.8134 (p-80) REVERT: C 83 ARG cc_start: 0.7923 (ptt180) cc_final: 0.7718 (ptt180) REVERT: C 134 ARG cc_start: 0.8292 (mpp-170) cc_final: 0.7875 (mpp-170) REVERT: E 98 GLU cc_start: 0.6842 (tp30) cc_final: 0.6476 (tp30) REVERT: F 43 LEU cc_start: 0.8883 (OUTLIER) cc_final: 0.8535 (tt) REVERT: F 175 ASP cc_start: 0.7089 (t0) cc_final: 0.6848 (t0) REVERT: F 184 LEU cc_start: 0.8626 (mm) cc_final: 0.8355 (mt) REVERT: G 134 ARG cc_start: 0.8469 (mpp-170) cc_final: 0.7922 (mpp-170) REVERT: G 139 MET cc_start: 0.7889 (mmm) cc_final: 0.7600 (ptt) REVERT: I 53 LEU cc_start: 0.8134 (tt) cc_final: 0.7915 (tp) REVERT: J 82 ASP cc_start: 0.8732 (t70) cc_final: 0.8503 (t0) REVERT: J 153 MET cc_start: 0.7586 (tmm) cc_final: 0.7082 (tmm) outliers start: 39 outliers final: 32 residues processed: 211 average time/residue: 0.3500 time to fit residues: 112.5023 Evaluate side-chains 204 residues out of total 2094 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 33 poor density : 171 time to evaluate : 2.245 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 41 LEU Chi-restraints excluded: chain A residue 226 LEU Chi-restraints excluded: chain A residue 322 THR Chi-restraints excluded: chain A residue 362 ILE Chi-restraints excluded: chain A residue 368 VAL Chi-restraints excluded: chain B residue 69 LEU Chi-restraints excluded: chain B residue 127 THR Chi-restraints excluded: chain B residue 262 LYS Chi-restraints excluded: chain B residue 388 LEU Chi-restraints excluded: chain B residue 417 ASP Chi-restraints excluded: chain C residue 120 ASP Chi-restraints excluded: chain E residue 43 LEU Chi-restraints excluded: chain E residue 210 GLN Chi-restraints excluded: chain E residue 322 THR Chi-restraints excluded: chain E residue 362 ILE Chi-restraints excluded: chain E residue 368 VAL Chi-restraints excluded: chain F residue 43 LEU Chi-restraints excluded: chain F residue 82 ASP Chi-restraints excluded: chain F residue 111 VAL Chi-restraints excluded: chain F residue 127 THR Chi-restraints excluded: chain F residue 253 VAL Chi-restraints excluded: chain F residue 294 VAL Chi-restraints excluded: chain F residue 417 ASP Chi-restraints excluded: chain G residue 94 ILE Chi-restraints excluded: chain I residue 322 THR Chi-restraints excluded: chain I residue 368 VAL Chi-restraints excluded: chain J residue 43 LEU Chi-restraints excluded: chain J residue 69 LEU Chi-restraints excluded: chain J residue 88 LEU Chi-restraints excluded: chain J residue 111 VAL Chi-restraints excluded: chain J residue 127 THR Chi-restraints excluded: chain J residue 417 ASP Chi-restraints excluded: chain K residue 55 SER Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 255 random chunks: chunk 82 optimal weight: 7.9990 chunk 221 optimal weight: 0.9990 chunk 48 optimal weight: 9.9990 chunk 144 optimal weight: 3.9990 chunk 60 optimal weight: 3.9990 chunk 246 optimal weight: 1.9990 chunk 204 optimal weight: 0.3980 chunk 114 optimal weight: 0.5980 chunk 20 optimal weight: 0.9980 chunk 81 optimal weight: 0.9980 chunk 129 optimal weight: 0.9980 overall best weight: 0.7980 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 360 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 128 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 230 ASN F 297 ASN ** G 64 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 128 GLN ** I 419 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7514 moved from start: 0.2268 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.051 19983 Z= 0.197 Angle : 0.526 8.436 27036 Z= 0.268 Chirality : 0.041 0.239 3120 Planarity : 0.004 0.124 3597 Dihedral : 3.798 17.853 2823 Min Nonbonded Distance : 2.063 Molprobity Statistics. All-atom Clashscore : 10.32 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.76 % Favored : 96.24 % Rotamer: Outliers : 1.86 % Allowed : 17.38 % Favored : 80.75 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (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: 0.98 (0.17), residues: 2580 helix: 1.69 (0.17), residues: 1017 sheet: -0.07 (0.27), residues: 384 loop : 0.07 (0.18), residues: 1179 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.031 0.004 TRP K 111 HIS 0.005 0.001 HIS F 391 PHE 0.045 0.001 PHE G 92 TYR 0.039 0.001 TYR K 141 ARG 0.012 0.000 ARG C 134 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5160 Ramachandran restraints generated. 2580 Oldfield, 0 Emsley, 2580 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5160 Ramachandran restraints generated. 2580 Oldfield, 0 Emsley, 2580 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 225 residues out of total 2094 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 39 poor density : 186 time to evaluate : 2.195 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 175 ASP cc_start: 0.6726 (t0) cc_final: 0.6426 (t0) REVERT: B 391 HIS cc_start: 0.8644 (p-80) cc_final: 0.8057 (p-80) REVERT: C 83 ARG cc_start: 0.7906 (ptt180) cc_final: 0.7704 (ptt180) REVERT: E 92 ASP cc_start: 0.7244 (m-30) cc_final: 0.6777 (t70) REVERT: E 98 GLU cc_start: 0.6839 (tp30) cc_final: 0.6489 (tp30) REVERT: F 153 MET cc_start: 0.7766 (tmm) cc_final: 0.7270 (tmm) REVERT: F 175 ASP cc_start: 0.7033 (t0) cc_final: 0.6791 (t0) REVERT: F 184 LEU cc_start: 0.8633 (mm) cc_final: 0.8370 (mt) REVERT: G 139 MET cc_start: 0.7973 (mmm) cc_final: 0.7689 (ptt) REVERT: I 53 LEU cc_start: 0.8092 (tt) cc_final: 0.7889 (tp) REVERT: J 82 ASP cc_start: 0.8667 (t70) cc_final: 0.8400 (t0) REVERT: J 153 MET cc_start: 0.7444 (tmm) cc_final: 0.6987 (tmm) outliers start: 39 outliers final: 32 residues processed: 214 average time/residue: 0.3331 time to fit residues: 108.6757 Evaluate side-chains 209 residues out of total 2094 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 32 poor density : 177 time to evaluate : 2.211 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 41 LEU Chi-restraints excluded: chain A residue 226 LEU Chi-restraints excluded: chain A residue 322 THR Chi-restraints excluded: chain A residue 357 ILE Chi-restraints excluded: chain A residue 362 ILE Chi-restraints excluded: chain A residue 368 VAL Chi-restraints excluded: chain B residue 69 LEU Chi-restraints excluded: chain B residue 127 THR Chi-restraints excluded: chain B residue 388 LEU Chi-restraints excluded: chain B residue 417 ASP Chi-restraints excluded: chain C residue 98 LEU Chi-restraints excluded: chain C residue 120 ASP Chi-restraints excluded: chain E residue 210 GLN Chi-restraints excluded: chain E residue 322 THR Chi-restraints excluded: chain E residue 362 ILE Chi-restraints excluded: chain E residue 368 VAL Chi-restraints excluded: chain F residue 82 ASP Chi-restraints excluded: chain F residue 111 VAL Chi-restraints excluded: chain F residue 127 THR Chi-restraints excluded: chain F residue 253 VAL Chi-restraints excluded: chain F residue 294 VAL Chi-restraints excluded: chain F residue 351 THR Chi-restraints excluded: chain F residue 417 ASP Chi-restraints excluded: chain I residue 322 THR Chi-restraints excluded: chain I residue 368 VAL Chi-restraints excluded: chain J residue 43 LEU Chi-restraints excluded: chain J residue 88 LEU Chi-restraints excluded: chain J residue 111 VAL Chi-restraints excluded: chain J residue 127 THR Chi-restraints excluded: chain J residue 363 VAL Chi-restraints excluded: chain J residue 417 ASP Chi-restraints excluded: chain K residue 55 SER Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 255 random chunks: chunk 237 optimal weight: 0.0570 chunk 27 optimal weight: 0.9990 chunk 140 optimal weight: 4.9990 chunk 180 optimal weight: 3.9990 chunk 139 optimal weight: 2.9990 chunk 207 optimal weight: 1.9990 chunk 137 optimal weight: 0.0970 chunk 245 optimal weight: 5.9990 chunk 153 optimal weight: 2.9990 chunk 149 optimal weight: 2.9990 chunk 113 optimal weight: 3.9990 overall best weight: 1.2302 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 360 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 128 GLN ** E 230 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 419 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 250 GLN ** I 419 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7565 moved from start: 0.2346 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.066 19983 Z= 0.266 Angle : 0.568 9.104 27036 Z= 0.289 Chirality : 0.042 0.225 3120 Planarity : 0.004 0.045 3597 Dihedral : 3.960 19.842 2823 Min Nonbonded Distance : 2.031 Molprobity Statistics. All-atom Clashscore : 11.66 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.50 % Favored : 95.50 % Rotamer: Outliers : 2.01 % Allowed : 18.19 % Favored : 79.80 % 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: 0.86 (0.17), residues: 2580 helix: 1.62 (0.17), residues: 1008 sheet: -0.13 (0.26), residues: 384 loop : 0.00 (0.18), residues: 1188 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.036 0.004 TRP K 111 HIS 0.004 0.001 HIS F 391 PHE 0.023 0.001 PHE G 92 TYR 0.037 0.002 TYR K 141 ARG 0.007 0.000 ARG F 401 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5160 Ramachandran restraints generated. 2580 Oldfield, 0 Emsley, 2580 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5160 Ramachandran restraints generated. 2580 Oldfield, 0 Emsley, 2580 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 220 residues out of total 2094 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 42 poor density : 178 time to evaluate : 2.238 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 175 ASP cc_start: 0.6756 (t0) cc_final: 0.6453 (t0) REVERT: B 391 HIS cc_start: 0.8698 (p-80) cc_final: 0.8234 (p-80) REVERT: E 98 GLU cc_start: 0.6903 (tp30) cc_final: 0.6526 (tp30) REVERT: F 153 MET cc_start: 0.7765 (tmm) cc_final: 0.7283 (tmm) REVERT: F 175 ASP cc_start: 0.7086 (t0) cc_final: 0.6846 (t0) REVERT: G 134 ARG cc_start: 0.8357 (mtm-85) cc_final: 0.7970 (mpp-170) REVERT: G 139 MET cc_start: 0.7967 (mmm) cc_final: 0.7667 (ptt) REVERT: J 82 ASP cc_start: 0.8807 (t70) cc_final: 0.8548 (t0) REVERT: J 153 MET cc_start: 0.7554 (tmm) cc_final: 0.7124 (tmm) outliers start: 42 outliers final: 38 residues processed: 209 average time/residue: 0.3341 time to fit residues: 105.1951 Evaluate side-chains 208 residues out of total 2094 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 38 poor density : 170 time to evaluate : 2.188 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 41 LEU Chi-restraints excluded: chain A residue 226 LEU Chi-restraints excluded: chain A residue 322 THR Chi-restraints excluded: chain A residue 357 ILE Chi-restraints excluded: chain A residue 362 ILE Chi-restraints excluded: chain A residue 368 VAL Chi-restraints excluded: chain B residue 69 LEU Chi-restraints excluded: chain B residue 82 ASP Chi-restraints excluded: chain B residue 85 SER Chi-restraints excluded: chain B residue 127 THR Chi-restraints excluded: chain B residue 388 LEU Chi-restraints excluded: chain B residue 417 ASP Chi-restraints excluded: chain C residue 98 LEU Chi-restraints excluded: chain C residue 120 ASP Chi-restraints excluded: chain E residue 43 LEU Chi-restraints excluded: chain E residue 210 GLN Chi-restraints excluded: chain E residue 322 THR Chi-restraints excluded: chain E residue 362 ILE Chi-restraints excluded: chain E residue 368 VAL Chi-restraints excluded: chain E residue 374 THR Chi-restraints excluded: chain F residue 82 ASP Chi-restraints excluded: chain F residue 111 VAL Chi-restraints excluded: chain F residue 127 THR Chi-restraints excluded: chain F residue 253 VAL Chi-restraints excluded: chain F residue 294 VAL Chi-restraints excluded: chain F residue 351 THR Chi-restraints excluded: chain F residue 363 VAL Chi-restraints excluded: chain F residue 417 ASP Chi-restraints excluded: chain G residue 51 ASP Chi-restraints excluded: chain I residue 322 THR Chi-restraints excluded: chain I residue 368 VAL Chi-restraints excluded: chain J residue 43 LEU Chi-restraints excluded: chain J residue 88 LEU Chi-restraints excluded: chain J residue 111 VAL Chi-restraints excluded: chain J residue 127 THR Chi-restraints excluded: chain J residue 363 VAL Chi-restraints excluded: chain J residue 417 ASP Chi-restraints excluded: chain K residue 55 SER Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 255 random chunks: chunk 152 optimal weight: 0.9980 chunk 98 optimal weight: 40.0000 chunk 146 optimal weight: 0.9980 chunk 74 optimal weight: 0.7980 chunk 48 optimal weight: 9.9990 chunk 47 optimal weight: 0.5980 chunk 156 optimal weight: 0.0270 chunk 167 optimal weight: 20.0000 chunk 121 optimal weight: 0.0670 chunk 22 optimal weight: 0.9990 chunk 193 optimal weight: 0.8980 overall best weight: 0.4776 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** C 64 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 230 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 419 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 151 GLN ** G 64 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 419 GLN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7491 moved from start: 0.2508 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.040 19983 Z= 0.163 Angle : 0.534 9.817 27036 Z= 0.271 Chirality : 0.042 0.273 3120 Planarity : 0.004 0.047 3597 Dihedral : 3.735 16.877 2823 Min Nonbonded Distance : 2.094 Molprobity Statistics. All-atom Clashscore : 10.00 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.95 % Favored : 96.05 % Rotamer: Outliers : 1.81 % Allowed : 19.01 % Favored : 79.18 % 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: 0.90 (0.17), residues: 2580 helix: 1.61 (0.17), residues: 1020 sheet: -0.06 (0.26), residues: 384 loop : 0.03 (0.18), residues: 1176 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.048 0.006 TRP K 111 HIS 0.005 0.001 HIS F 391 PHE 0.045 0.001 PHE G 92 TYR 0.037 0.001 TYR K 141 ARG 0.008 0.000 ARG F 401 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5160 Ramachandran restraints generated. 2580 Oldfield, 0 Emsley, 2580 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5160 Ramachandran restraints generated. 2580 Oldfield, 0 Emsley, 2580 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 233 residues out of total 2094 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 38 poor density : 195 time to evaluate : 2.365 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 175 ASP cc_start: 0.6799 (t0) cc_final: 0.6521 (t0) REVERT: B 391 HIS cc_start: 0.8752 (p-80) cc_final: 0.8162 (p-80) REVERT: C 105 LEU cc_start: 0.8600 (mt) cc_final: 0.8012 (pp) REVERT: E 98 GLU cc_start: 0.6840 (tp30) cc_final: 0.6460 (tp30) REVERT: F 153 MET cc_start: 0.7830 (tmm) cc_final: 0.7287 (tmm) REVERT: F 175 ASP cc_start: 0.7079 (t0) cc_final: 0.6843 (t0) REVERT: G 134 ARG cc_start: 0.8194 (mtm-85) cc_final: 0.7920 (mpp-170) REVERT: G 139 MET cc_start: 0.7978 (mmm) cc_final: 0.7670 (ptt) REVERT: J 82 ASP cc_start: 0.8524 (t70) cc_final: 0.8205 (t0) REVERT: J 153 MET cc_start: 0.7393 (tmm) cc_final: 0.6973 (tmm) REVERT: J 375 GLN cc_start: 0.7741 (tm-30) cc_final: 0.7518 (tm-30) outliers start: 38 outliers final: 35 residues processed: 226 average time/residue: 0.3344 time to fit residues: 114.5886 Evaluate side-chains 211 residues out of total 2094 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 35 poor density : 176 time to evaluate : 2.198 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 41 LEU Chi-restraints excluded: chain A residue 226 LEU Chi-restraints excluded: chain A residue 322 THR Chi-restraints excluded: chain A residue 357 ILE Chi-restraints excluded: chain A residue 362 ILE Chi-restraints excluded: chain A residue 368 VAL Chi-restraints excluded: chain B residue 69 LEU Chi-restraints excluded: chain B residue 127 THR Chi-restraints excluded: chain B residue 388 LEU Chi-restraints excluded: chain B residue 417 ASP Chi-restraints excluded: chain C residue 98 LEU Chi-restraints excluded: chain C residue 120 ASP Chi-restraints excluded: chain E residue 43 LEU Chi-restraints excluded: chain E residue 210 GLN Chi-restraints excluded: chain E residue 322 THR Chi-restraints excluded: chain E residue 362 ILE Chi-restraints excluded: chain E residue 368 VAL Chi-restraints excluded: chain E residue 374 THR Chi-restraints excluded: chain F residue 82 ASP Chi-restraints excluded: chain F residue 111 VAL Chi-restraints excluded: chain F residue 127 THR Chi-restraints excluded: chain F residue 294 VAL Chi-restraints excluded: chain F residue 351 THR Chi-restraints excluded: chain F residue 363 VAL Chi-restraints excluded: chain F residue 417 ASP Chi-restraints excluded: chain G residue 51 ASP Chi-restraints excluded: chain I residue 322 THR Chi-restraints excluded: chain I residue 368 VAL Chi-restraints excluded: chain J residue 43 LEU Chi-restraints excluded: chain J residue 69 LEU Chi-restraints excluded: chain J residue 111 VAL Chi-restraints excluded: chain J residue 127 THR Chi-restraints excluded: chain J residue 363 VAL Chi-restraints excluded: chain J residue 417 ASP Chi-restraints excluded: chain K residue 55 SER Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 255 random chunks: chunk 223 optimal weight: 2.9990 chunk 235 optimal weight: 0.8980 chunk 214 optimal weight: 0.0970 chunk 229 optimal weight: 0.8980 chunk 137 optimal weight: 2.9990 chunk 99 optimal weight: 10.0000 chunk 179 optimal weight: 0.0000 chunk 70 optimal weight: 4.9990 chunk 206 optimal weight: 0.0770 chunk 216 optimal weight: 2.9990 chunk 228 optimal weight: 0.9990 overall best weight: 0.3940 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 212 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 64 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 230 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 419 GLN F 151 GLN F 297 ASN ** G 64 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7461 moved from start: 0.2692 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.038 19983 Z= 0.153 Angle : 0.541 12.039 27036 Z= 0.272 Chirality : 0.041 0.268 3120 Planarity : 0.004 0.062 3597 Dihedral : 3.621 16.536 2823 Min Nonbonded Distance : 2.095 Molprobity Statistics. All-atom Clashscore : 10.02 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.91 % Favored : 96.09 % Rotamer: Outliers : 1.67 % Allowed : 19.58 % Favored : 78.75 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (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: 0.94 (0.17), residues: 2580 helix: 1.70 (0.17), residues: 1017 sheet: 0.02 (0.27), residues: 384 loop : -0.04 (0.18), residues: 1179 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.034 0.004 TRP K 111 HIS 0.004 0.001 HIS F 391 PHE 0.014 0.001 PHE J 180 TYR 0.024 0.001 TYR K 141 ARG 0.008 0.000 ARG F 401 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5160 Ramachandran restraints generated. 2580 Oldfield, 0 Emsley, 2580 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5160 Ramachandran restraints generated. 2580 Oldfield, 0 Emsley, 2580 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 232 residues out of total 2094 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 35 poor density : 197 time to evaluate : 2.378 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 175 ASP cc_start: 0.6847 (t0) cc_final: 0.6578 (t0) REVERT: B 391 HIS cc_start: 0.8690 (p-80) cc_final: 0.8077 (p-80) REVERT: E 92 ASP cc_start: 0.7149 (OUTLIER) cc_final: 0.6784 (t70) REVERT: E 98 GLU cc_start: 0.6739 (tp30) cc_final: 0.6378 (tp30) REVERT: F 153 MET cc_start: 0.7759 (tmm) cc_final: 0.7262 (tmm) REVERT: G 134 ARG cc_start: 0.8123 (mtm-85) cc_final: 0.7890 (mpp-170) REVERT: G 139 MET cc_start: 0.7991 (mmm) cc_final: 0.7733 (ptt) REVERT: I 92 ASP cc_start: 0.7125 (m-30) cc_final: 0.6881 (t0) REVERT: I 98 GLU cc_start: 0.6599 (tp30) cc_final: 0.6342 (tp30) REVERT: J 153 MET cc_start: 0.7396 (tmm) cc_final: 0.6967 (tmm) REVERT: J 375 GLN cc_start: 0.7644 (tm-30) cc_final: 0.7437 (tm-30) outliers start: 35 outliers final: 32 residues processed: 226 average time/residue: 0.3281 time to fit residues: 112.3861 Evaluate side-chains 212 residues out of total 2094 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 33 poor density : 179 time to evaluate : 2.208 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 41 LEU Chi-restraints excluded: chain A residue 226 LEU Chi-restraints excluded: chain A residue 322 THR Chi-restraints excluded: chain A residue 357 ILE Chi-restraints excluded: chain A residue 362 ILE Chi-restraints excluded: chain A residue 368 VAL Chi-restraints excluded: chain B residue 69 LEU Chi-restraints excluded: chain B residue 127 THR Chi-restraints excluded: chain B residue 388 LEU Chi-restraints excluded: chain B residue 417 ASP Chi-restraints excluded: chain C residue 98 LEU Chi-restraints excluded: chain C residue 120 ASP Chi-restraints excluded: chain E residue 43 LEU Chi-restraints excluded: chain E residue 92 ASP Chi-restraints excluded: chain E residue 210 GLN Chi-restraints excluded: chain E residue 322 THR Chi-restraints excluded: chain E residue 362 ILE Chi-restraints excluded: chain E residue 368 VAL Chi-restraints excluded: chain E residue 374 THR Chi-restraints excluded: chain F residue 82 ASP Chi-restraints excluded: chain F residue 127 THR Chi-restraints excluded: chain F residue 294 VAL Chi-restraints excluded: chain F residue 351 THR Chi-restraints excluded: chain F residue 363 VAL Chi-restraints excluded: chain F residue 417 ASP Chi-restraints excluded: chain G residue 51 ASP Chi-restraints excluded: chain I residue 322 THR Chi-restraints excluded: chain I residue 368 VAL Chi-restraints excluded: chain J residue 43 LEU Chi-restraints excluded: chain J residue 69 LEU Chi-restraints excluded: chain J residue 127 THR Chi-restraints excluded: chain J residue 363 VAL Chi-restraints excluded: chain J residue 417 ASP Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 255 random chunks: chunk 150 optimal weight: 0.1980 chunk 242 optimal weight: 6.9990 chunk 147 optimal weight: 3.9990 chunk 114 optimal weight: 0.7980 chunk 168 optimal weight: 0.9990 chunk 254 optimal weight: 0.9980 chunk 233 optimal weight: 0.8980 chunk 202 optimal weight: 1.9990 chunk 21 optimal weight: 0.9990 chunk 156 optimal weight: 4.9990 chunk 124 optimal weight: 0.7980 overall best weight: 0.7380 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** C 128 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 230 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 151 GLN ** G 64 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7499 moved from start: 0.2727 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.046 19983 Z= 0.195 Angle : 0.569 12.556 27036 Z= 0.287 Chirality : 0.042 0.271 3120 Planarity : 0.004 0.047 3597 Dihedral : 3.710 16.963 2823 Min Nonbonded Distance : 2.080 Molprobity Statistics. All-atom Clashscore : 11.38 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.95 % Favored : 96.05 % Rotamer: Outliers : 1.58 % Allowed : 19.91 % Favored : 78.51 % 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: 0.91 (0.17), residues: 2580 helix: 1.67 (0.17), residues: 1014 sheet: -0.00 (0.27), residues: 384 loop : -0.04 (0.18), residues: 1182 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.039 0.004 TRP K 111 HIS 0.005 0.001 HIS J 391 PHE 0.013 0.001 PHE J 180 TYR 0.036 0.001 TYR K 141 ARG 0.008 0.000 ARG J 401 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5160 Ramachandran restraints generated. 2580 Oldfield, 0 Emsley, 2580 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5160 Ramachandran restraints generated. 2580 Oldfield, 0 Emsley, 2580 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 210 residues out of total 2094 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 33 poor density : 177 time to evaluate : 2.214 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 175 ASP cc_start: 0.6871 (t0) cc_final: 0.6613 (t0) REVERT: B 391 HIS cc_start: 0.8727 (p-80) cc_final: 0.8150 (p-80) REVERT: E 92 ASP cc_start: 0.7135 (OUTLIER) cc_final: 0.6724 (t70) REVERT: E 98 GLU cc_start: 0.6801 (tp30) cc_final: 0.6428 (tp30) REVERT: F 153 MET cc_start: 0.7771 (tmm) cc_final: 0.7272 (tmm) REVERT: G 139 MET cc_start: 0.8013 (mmm) cc_final: 0.7730 (ptt) REVERT: I 92 ASP cc_start: 0.7208 (m-30) cc_final: 0.6905 (t0) REVERT: J 82 ASP cc_start: 0.8594 (t70) cc_final: 0.8272 (t0) REVERT: J 153 MET cc_start: 0.7384 (tmm) cc_final: 0.6971 (tmm) REVERT: J 375 GLN cc_start: 0.7651 (tm-30) cc_final: 0.7451 (tm-30) outliers start: 33 outliers final: 30 residues processed: 204 average time/residue: 0.3357 time to fit residues: 103.2271 Evaluate side-chains 209 residues out of total 2094 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 31 poor density : 178 time to evaluate : 2.181 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 41 LEU Chi-restraints excluded: chain A residue 226 LEU Chi-restraints excluded: chain A residue 322 THR Chi-restraints excluded: chain A residue 357 ILE Chi-restraints excluded: chain A residue 362 ILE Chi-restraints excluded: chain A residue 368 VAL Chi-restraints excluded: chain B residue 69 LEU Chi-restraints excluded: chain B residue 127 THR Chi-restraints excluded: chain B residue 388 LEU Chi-restraints excluded: chain B residue 417 ASP Chi-restraints excluded: chain C residue 98 LEU Chi-restraints excluded: chain C residue 120 ASP Chi-restraints excluded: chain E residue 43 LEU Chi-restraints excluded: chain E residue 92 ASP Chi-restraints excluded: chain E residue 322 THR Chi-restraints excluded: chain E residue 362 ILE Chi-restraints excluded: chain E residue 368 VAL Chi-restraints excluded: chain E residue 374 THR Chi-restraints excluded: chain F residue 82 ASP Chi-restraints excluded: chain F residue 127 THR Chi-restraints excluded: chain F residue 294 VAL Chi-restraints excluded: chain F residue 351 THR Chi-restraints excluded: chain F residue 363 VAL Chi-restraints excluded: chain F residue 417 ASP Chi-restraints excluded: chain G residue 51 ASP Chi-restraints excluded: chain I residue 322 THR Chi-restraints excluded: chain J residue 43 LEU Chi-restraints excluded: chain J residue 69 LEU Chi-restraints excluded: chain J residue 127 THR Chi-restraints excluded: chain J residue 363 VAL Chi-restraints excluded: chain J residue 417 ASP Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 255 random chunks: chunk 160 optimal weight: 3.9990 chunk 215 optimal weight: 0.4980 chunk 61 optimal weight: 1.9990 chunk 186 optimal weight: 2.9990 chunk 29 optimal weight: 0.8980 chunk 56 optimal weight: 0.0770 chunk 202 optimal weight: 0.2980 chunk 84 optimal weight: 6.9990 chunk 208 optimal weight: 4.9990 chunk 25 optimal weight: 3.9990 chunk 37 optimal weight: 0.5980 overall best weight: 0.4738 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 230 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 64 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 128 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 230 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 64 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4067 r_free = 0.4067 target = 0.155206 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 45)----------------| | r_work = 0.3665 r_free = 0.3665 target = 0.123980 restraints weight = 35376.051| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 34)----------------| | r_work = 0.3635 r_free = 0.3635 target = 0.122812 restraints weight = 39572.742| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 27)----------------| | r_work = 0.3654 r_free = 0.3654 target = 0.124281 restraints weight = 35284.490| |-----------------------------------------------------------------------------| r_work (final): 0.3636 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7537 moved from start: 0.2839 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.038 19983 Z= 0.164 Angle : 0.560 13.030 27036 Z= 0.283 Chirality : 0.042 0.267 3120 Planarity : 0.004 0.049 3597 Dihedral : 3.643 17.677 2823 Min Nonbonded Distance : 2.096 Molprobity Statistics. All-atom Clashscore : 10.27 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.84 % Favored : 96.16 % Rotamer: Outliers : 1.72 % Allowed : 19.77 % Favored : 78.51 % 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: 0.91 (0.17), residues: 2580 helix: 1.69 (0.17), residues: 1017 sheet: 0.03 (0.27), residues: 384 loop : -0.07 (0.18), residues: 1179 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.036 0.004 TRP K 111 HIS 0.005 0.001 HIS J 391 PHE 0.013 0.001 PHE J 180 TYR 0.028 0.001 TYR A 267 ARG 0.008 0.000 ARG J 401 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 3413.94 seconds wall clock time: 62 minutes 18.70 seconds (3738.70 seconds total)