Starting phenix.real_space_refine on Sat Dec 9 07:49:19 2023 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7qk5_14038/12_2023/7qk5_14038.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7qk5_14038/12_2023/7qk5_14038.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=1.92 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7qk5_14038/12_2023/7qk5_14038.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7qk5_14038/12_2023/7qk5_14038.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7qk5_14038/12_2023/7qk5_14038.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7qk5_14038/12_2023/7qk5_14038.pdb" } resolution = 1.92 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= 0.000 sd= 0.003 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 7 Type Number sf(0) Gaussians K 18 8.98 5 S 9 5.16 5 Cl 18 4.86 5 C 3213 2.51 5 N 945 2.21 5 O 945 1.98 5 H 5337 0.53 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "A GLU 338": "OE1" <-> "OE2" Residue "A GLU 342": "OE1" <-> "OE2" Residue "A PHE 346": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "K GLU 338": "OE1" <-> "OE2" Residue "K GLU 342": "OE1" <-> "OE2" Residue "K PHE 346": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "B GLU 338": "OE1" <-> "OE2" Residue "B GLU 342": "OE1" <-> "OE2" Residue "B PHE 346": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "C GLU 338": "OE1" <-> "OE2" Residue "C GLU 342": "OE1" <-> "OE2" Residue "C PHE 346": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "D GLU 338": "OE1" <-> "OE2" Residue "D GLU 342": "OE1" <-> "OE2" Residue "D PHE 346": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "E GLU 338": "OE1" <-> "OE2" Residue "E GLU 342": "OE1" <-> "OE2" Residue "E PHE 346": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "F GLU 338": "OE1" <-> "OE2" Residue "F GLU 342": "OE1" <-> "OE2" Residue "F PHE 346": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "G GLU 338": "OE1" <-> "OE2" Residue "G GLU 342": "OE1" <-> "OE2" Residue "G PHE 346": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "H GLU 338": "OE1" <-> "OE2" Residue "H GLU 342": "OE1" <-> "OE2" Residue "H PHE 346": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Time to flip residues: 0.02s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-1.21rc1-5172/modules/chem_data/mon_lib" Total number of atoms: 10485 Number of models: 1 Model: "" Number of chains: 18 Chain: "A" Number of atoms: 1161 Number of conformers: 1 Conformer: "" Number of residues, atoms: 74, 1161 Classifications: {'peptide': 74} Link IDs: {'PTRANS': 3, 'TRANS': 70} Chain: "K" Number of atoms: 1161 Number of conformers: 1 Conformer: "" Number of residues, atoms: 74, 1161 Classifications: {'peptide': 74} Link IDs: {'PTRANS': 3, 'TRANS': 70} Chain: "B" Number of atoms: 1161 Number of conformers: 1 Conformer: "" Number of residues, atoms: 74, 1161 Classifications: {'peptide': 74} Link IDs: {'PTRANS': 3, 'TRANS': 70} Chain: "C" Number of atoms: 1161 Number of conformers: 1 Conformer: "" Number of residues, atoms: 74, 1161 Classifications: {'peptide': 74} Link IDs: {'PTRANS': 3, 'TRANS': 70} Chain: "D" Number of atoms: 1161 Number of conformers: 1 Conformer: "" Number of residues, atoms: 74, 1161 Classifications: {'peptide': 74} Link IDs: {'PTRANS': 3, 'TRANS': 70} Chain: "E" Number of atoms: 1161 Number of conformers: 1 Conformer: "" Number of residues, atoms: 74, 1161 Classifications: {'peptide': 74} Link IDs: {'PTRANS': 3, 'TRANS': 70} Chain: "F" Number of atoms: 1161 Number of conformers: 1 Conformer: "" Number of residues, atoms: 74, 1161 Classifications: {'peptide': 74} Link IDs: {'PTRANS': 3, 'TRANS': 70} Chain: "G" Number of atoms: 1161 Number of conformers: 1 Conformer: "" Number of residues, atoms: 74, 1161 Classifications: {'peptide': 74} Link IDs: {'PTRANS': 3, 'TRANS': 70} Chain: "H" Number of atoms: 1161 Number of conformers: 1 Conformer: "" Number of residues, atoms: 74, 1161 Classifications: {'peptide': 74} Link IDs: {'PTRANS': 3, 'TRANS': 70} Chain: "A" Number of atoms: 5 Number of conformers: 1 Conformer: "" Number of residues, atoms: 5, 5 Unusual residues: {' K': 3, ' CL': 2} Classifications: {'undetermined': 5} Link IDs: {None: 4} Chain: "K" Number of atoms: 4 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 4 Unusual residues: {' K': 2, ' CL': 2} Classifications: {'undetermined': 4} Link IDs: {None: 3} Chain: "B" Number of atoms: 5 Number of conformers: 1 Conformer: "" Number of residues, atoms: 5, 5 Unusual residues: {' K': 2, ' CL': 3} Classifications: {'undetermined': 5} Link IDs: {None: 4} Chain: "C" Number of atoms: 2 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 2 Unusual residues: {' CL': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "D" Number of atoms: 2 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 2 Unusual residues: {' CL': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "E" Number of atoms: 2 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 2 Unusual residues: {' K': 1, ' CL': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "F" Number of atoms: 5 Number of conformers: 1 Conformer: "" Number of residues, atoms: 5, 5 Unusual residues: {' K': 3, ' CL': 2} Classifications: {'undetermined': 5} Link IDs: {None: 4} Chain: "G" Number of atoms: 6 Number of conformers: 1 Conformer: "" Number of residues, atoms: 6, 6 Unusual residues: {' K': 4, ' CL': 2} Classifications: {'undetermined': 6} Link IDs: {None: 5} Chain: "H" Number of atoms: 5 Number of conformers: 1 Conformer: "" Number of residues, atoms: 5, 5 Unusual residues: {' K': 3, ' CL': 2} Classifications: {'undetermined': 5} Link IDs: {None: 4} Time building chain proxies: 5.02, per 1000 atoms: 0.48 Number of scatterers: 10485 At special positions: 0 Unit cell: (144.2, 142.552, 44.496, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 7 Type Number sf(0) K 18 19.00 Cl 18 17.00 S 9 16.00 O 945 8.00 N 945 7.00 C 3213 6.00 H 5337 1.00 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: 7.92 Conformation dependent library (CDL) restraints added in 1.1 seconds 1296 Ramachandran restraints generated. 648 Oldfield, 0 Emsley, 648 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 1170 Finding SS restraints... Secondary structure from input PDB file: 0 helices and 24 sheets defined 0.0% alpha, 54.1% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 1.02 Creating SS restraints... Processing sheet with id=AA1, first strand: chain 'C' and resid 307 through 310 removed outlier: 6.574A pdb=" N GLN A 307 " --> pdb=" O ILE C 308 " (cutoff:3.500A) removed outlier: 7.921A pdb=" N TYR C 310 " --> pdb=" O GLN A 307 " (cutoff:3.500A) removed outlier: 6.706A pdb=" N VAL A 309 " --> pdb=" O TYR C 310 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'C' and resid 313 through 314 removed outlier: 6.785A pdb=" N VAL A 313 " --> pdb=" O ASP C 314 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'C' and resid 317 through 330 removed outlier: 8.901A pdb=" N VAL A 318 " --> pdb=" O THR C 319 " (cutoff:3.500A) removed outlier: 10.608A pdb=" N LYS C 321 " --> pdb=" O VAL A 318 " (cutoff:3.500A) removed outlier: 9.003A pdb=" N SER A 320 " --> pdb=" O LYS C 321 " (cutoff:3.500A) removed outlier: 10.296A pdb=" N GLY C 323 " --> pdb=" O SER A 320 " (cutoff:3.500A) removed outlier: 6.090A pdb=" N CYS A 322 " --> pdb=" O GLY C 323 " (cutoff:3.500A) removed outlier: 7.848A pdb=" N LEU C 325 " --> pdb=" O CYS A 322 " (cutoff:3.500A) removed outlier: 6.235A pdb=" N SER A 324 " --> pdb=" O LEU C 325 " (cutoff:3.500A) removed outlier: 7.643A pdb=" N ASN C 327 " --> pdb=" O SER A 324 " (cutoff:3.500A) removed outlier: 9.115A pdb=" N GLY A 326 " --> pdb=" O ASN C 327 " (cutoff:3.500A) removed outlier: 8.109A pdb=" N HIS C 329 " --> pdb=" O GLY A 326 " (cutoff:3.500A) removed outlier: 9.130A pdb=" N ILE A 328 " --> pdb=" O HIS C 329 " (cutoff:3.500A) removed outlier: 6.936A pdb=" N VAL F 318 " --> pdb=" O LYS A 317 " (cutoff:3.500A) removed outlier: 6.916A pdb=" N THR A 319 " --> pdb=" O VAL F 318 " (cutoff:3.500A) removed outlier: 6.797A pdb=" N SER F 320 " --> pdb=" O THR A 319 " (cutoff:3.500A) removed outlier: 6.845A pdb=" N LYS A 321 " --> pdb=" O SER F 320 " (cutoff:3.500A) removed outlier: 6.870A pdb=" N CYS F 322 " --> pdb=" O LYS A 321 " (cutoff:3.500A) removed outlier: 6.814A pdb=" N GLY A 323 " --> pdb=" O CYS F 322 " (cutoff:3.500A) removed outlier: 6.849A pdb=" N ILE F 328 " --> pdb=" O ASN A 327 " (cutoff:3.500A) removed outlier: 6.899A pdb=" N HIS A 329 " --> pdb=" O ILE F 328 " (cutoff:3.500A) removed outlier: 6.898A pdb=" N HIS F 330 " --> pdb=" O HIS A 329 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'C' and resid 336 through 342 removed outlier: 6.473A pdb=" N VAL A 337 " --> pdb=" O GLU F 338 " (cutoff:3.500A) removed outlier: 7.980A pdb=" N LYS F 340 " --> pdb=" O VAL A 337 " (cutoff:3.500A) removed outlier: 6.428A pdb=" N VAL A 339 " --> pdb=" O LYS F 340 " (cutoff:3.500A) removed outlier: 8.046A pdb=" N GLU F 342 " --> pdb=" O VAL A 339 " (cutoff:3.500A) removed outlier: 6.488A pdb=" N SER A 341 " --> pdb=" O GLU F 342 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'C' and resid 345 through 346 removed outlier: 6.453A pdb=" N ASP A 345 " --> pdb=" O PHE C 346 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'C' and resid 350 through 354 removed outlier: 6.286A pdb=" N VAL A 350 " --> pdb=" O GLN F 351 " (cutoff:3.500A) removed outlier: 8.030A pdb=" N LYS F 353 " --> pdb=" O VAL A 350 " (cutoff:3.500A) removed outlier: 6.752A pdb=" N SER A 352 " --> pdb=" O LYS F 353 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'C' and resid 359 through 362 removed outlier: 6.447A pdb=" N ILE A 360 " --> pdb=" O THR C 361 " (cutoff:3.500A) removed outlier: 6.597A pdb=" N ASN A 359 " --> pdb=" O ILE F 360 " (cutoff:3.500A) removed outlier: 7.939A pdb=" N HIS F 362 " --> pdb=" O ASN A 359 " (cutoff:3.500A) removed outlier: 6.384A pdb=" N THR A 361 " --> pdb=" O HIS F 362 " (cutoff:3.500A) No H-bonds generated for sheet with id=AA7 Processing sheet with id=AA8, first strand: chain 'C' and resid 369 through 378 removed outlier: 6.626A pdb=" N LYS A 369 " --> pdb=" O LYS C 370 " (cutoff:3.500A) removed outlier: 7.985A pdb=" N GLU C 372 " --> pdb=" O LYS A 369 " (cutoff:3.500A) removed outlier: 6.438A pdb=" N ILE A 371 " --> pdb=" O GLU C 372 " (cutoff:3.500A) removed outlier: 8.129A pdb=" N HIS C 374 " --> pdb=" O ILE A 371 " (cutoff:3.500A) removed outlier: 6.236A pdb=" N THR A 373 " --> pdb=" O HIS C 374 " (cutoff:3.500A) removed outlier: 8.074A pdb=" N LEU C 376 " --> pdb=" O THR A 373 " (cutoff:3.500A) removed outlier: 6.278A pdb=" N LYS A 375 " --> pdb=" O LEU C 376 " (cutoff:3.500A) removed outlier: 7.979A pdb=" N PHE C 378 " --> pdb=" O LYS A 375 " (cutoff:3.500A) removed outlier: 6.358A pdb=" N THR A 377 " --> pdb=" O PHE C 378 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'D' and resid 307 through 310 removed outlier: 6.589A pdb=" N GLN K 307 " --> pdb=" O ILE D 308 " (cutoff:3.500A) removed outlier: 7.860A pdb=" N TYR D 310 " --> pdb=" O GLN K 307 " (cutoff:3.500A) removed outlier: 6.653A pdb=" N VAL K 309 " --> pdb=" O TYR D 310 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain 'D' and resid 313 through 314 removed outlier: 6.721A pdb=" N VAL K 313 " --> pdb=" O ASP D 314 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain 'D' and resid 317 through 330 removed outlier: 8.899A pdb=" N VAL K 318 " --> pdb=" O THR D 319 " (cutoff:3.500A) removed outlier: 10.605A pdb=" N LYS D 321 " --> pdb=" O VAL K 318 " (cutoff:3.500A) removed outlier: 8.993A pdb=" N SER K 320 " --> pdb=" O LYS D 321 " (cutoff:3.500A) removed outlier: 10.287A pdb=" N GLY D 323 " --> pdb=" O SER K 320 " (cutoff:3.500A) removed outlier: 6.054A pdb=" N CYS K 322 " --> pdb=" O GLY D 323 " (cutoff:3.500A) removed outlier: 7.848A pdb=" N LEU D 325 " --> pdb=" O CYS K 322 " (cutoff:3.500A) removed outlier: 6.228A pdb=" N SER K 324 " --> pdb=" O LEU D 325 " (cutoff:3.500A) removed outlier: 7.701A pdb=" N ASN D 327 " --> pdb=" O SER K 324 " (cutoff:3.500A) removed outlier: 9.147A pdb=" N GLY K 326 " --> pdb=" O ASN D 327 " (cutoff:3.500A) removed outlier: 8.094A pdb=" N HIS D 329 " --> pdb=" O GLY K 326 " (cutoff:3.500A) removed outlier: 9.113A pdb=" N ILE K 328 " --> pdb=" O HIS D 329 " (cutoff:3.500A) removed outlier: 6.951A pdb=" N VAL G 318 " --> pdb=" O LYS K 317 " (cutoff:3.500A) removed outlier: 6.908A pdb=" N THR K 319 " --> pdb=" O VAL G 318 " (cutoff:3.500A) removed outlier: 6.788A pdb=" N SER G 320 " --> pdb=" O THR K 319 " (cutoff:3.500A) removed outlier: 6.826A pdb=" N LYS K 321 " --> pdb=" O SER G 320 " (cutoff:3.500A) removed outlier: 6.863A pdb=" N CYS G 322 " --> pdb=" O LYS K 321 " (cutoff:3.500A) removed outlier: 6.811A pdb=" N GLY K 323 " --> pdb=" O CYS G 322 " (cutoff:3.500A) removed outlier: 6.833A pdb=" N ILE G 328 " --> pdb=" O ASN K 327 " (cutoff:3.500A) removed outlier: 6.895A pdb=" N HIS K 329 " --> pdb=" O ILE G 328 " (cutoff:3.500A) removed outlier: 6.917A pdb=" N HIS G 330 " --> pdb=" O HIS K 329 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'D' and resid 336 through 342 removed outlier: 6.400A pdb=" N GLN K 336 " --> pdb=" O VAL D 337 " (cutoff:3.500A) removed outlier: 7.919A pdb=" N VAL D 339 " --> pdb=" O GLN K 336 " (cutoff:3.500A) removed outlier: 6.569A pdb=" N GLU K 338 " --> pdb=" O VAL D 339 " (cutoff:3.500A) removed outlier: 7.971A pdb=" N SER D 341 " --> pdb=" O GLU K 338 " (cutoff:3.500A) removed outlier: 6.498A pdb=" N LYS K 340 " --> pdb=" O SER D 341 " (cutoff:3.500A) Processing sheet with id=AB4, first strand: chain 'D' and resid 345 through 346 removed outlier: 6.476A pdb=" N ASP K 345 " --> pdb=" O PHE D 346 " (cutoff:3.500A) Processing sheet with id=AB5, first strand: chain 'D' and resid 350 through 354 removed outlier: 6.282A pdb=" N VAL K 350 " --> pdb=" O GLN G 351 " (cutoff:3.500A) removed outlier: 8.011A pdb=" N LYS G 353 " --> pdb=" O VAL K 350 " (cutoff:3.500A) removed outlier: 6.774A pdb=" N SER K 352 " --> pdb=" O LYS G 353 " (cutoff:3.500A) Processing sheet with id=AB6, first strand: chain 'D' and resid 359 through 362 removed outlier: 6.494A pdb=" N ILE K 360 " --> pdb=" O THR D 361 " (cutoff:3.500A) removed outlier: 6.617A pdb=" N ASN K 359 " --> pdb=" O ILE G 360 " (cutoff:3.500A) removed outlier: 7.917A pdb=" N HIS G 362 " --> pdb=" O ASN K 359 " (cutoff:3.500A) removed outlier: 6.345A pdb=" N THR K 361 " --> pdb=" O HIS G 362 " (cutoff:3.500A) No H-bonds generated for sheet with id=AB6 Processing sheet with id=AB7, first strand: chain 'D' and resid 369 through 378 removed outlier: 6.595A pdb=" N LYS K 369 " --> pdb=" O LYS D 370 " (cutoff:3.500A) removed outlier: 7.958A pdb=" N GLU D 372 " --> pdb=" O LYS K 369 " (cutoff:3.500A) removed outlier: 6.426A pdb=" N ILE K 371 " --> pdb=" O GLU D 372 " (cutoff:3.500A) removed outlier: 8.141A pdb=" N HIS D 374 " --> pdb=" O ILE K 371 " (cutoff:3.500A) removed outlier: 6.240A pdb=" N THR K 373 " --> pdb=" O HIS D 374 " (cutoff:3.500A) removed outlier: 8.083A pdb=" N LEU D 376 " --> pdb=" O THR K 373 " (cutoff:3.500A) removed outlier: 6.262A pdb=" N LYS K 375 " --> pdb=" O LEU D 376 " (cutoff:3.500A) removed outlier: 7.964A pdb=" N PHE D 378 " --> pdb=" O LYS K 375 " (cutoff:3.500A) removed outlier: 6.364A pdb=" N THR K 377 " --> pdb=" O PHE D 378 " (cutoff:3.500A) Processing sheet with id=AB8, first strand: chain 'E' and resid 307 through 310 removed outlier: 6.511A pdb=" N GLN B 307 " --> pdb=" O ILE E 308 " (cutoff:3.500A) removed outlier: 7.860A pdb=" N TYR E 310 " --> pdb=" O GLN B 307 " (cutoff:3.500A) removed outlier: 6.670A pdb=" N VAL B 309 " --> pdb=" O TYR E 310 " (cutoff:3.500A) Processing sheet with id=AB9, first strand: chain 'E' and resid 313 through 314 removed outlier: 6.774A pdb=" N VAL B 313 " --> pdb=" O ASP E 314 " (cutoff:3.500A) Processing sheet with id=AC1, first strand: chain 'E' and resid 317 through 330 removed outlier: 8.899A pdb=" N VAL B 318 " --> pdb=" O THR E 319 " (cutoff:3.500A) removed outlier: 10.605A pdb=" N LYS E 321 " --> pdb=" O VAL B 318 " (cutoff:3.500A) removed outlier: 9.012A pdb=" N SER B 320 " --> pdb=" O LYS E 321 " (cutoff:3.500A) removed outlier: 10.296A pdb=" N GLY E 323 " --> pdb=" O SER B 320 " (cutoff:3.500A) removed outlier: 6.110A pdb=" N CYS B 322 " --> pdb=" O GLY E 323 " (cutoff:3.500A) removed outlier: 7.880A pdb=" N LEU E 325 " --> pdb=" O CYS B 322 " (cutoff:3.500A) removed outlier: 6.267A pdb=" N SER B 324 " --> pdb=" O LEU E 325 " (cutoff:3.500A) removed outlier: 7.734A pdb=" N ASN E 327 " --> pdb=" O SER B 324 " (cutoff:3.500A) removed outlier: 9.154A pdb=" N GLY B 326 " --> pdb=" O ASN E 327 " (cutoff:3.500A) removed outlier: 8.110A pdb=" N HIS E 329 " --> pdb=" O GLY B 326 " (cutoff:3.500A) removed outlier: 9.130A pdb=" N ILE B 328 " --> pdb=" O HIS E 329 " (cutoff:3.500A) removed outlier: 6.950A pdb=" N VAL H 318 " --> pdb=" O LYS B 317 " (cutoff:3.500A) removed outlier: 6.913A pdb=" N THR B 319 " --> pdb=" O VAL H 318 " (cutoff:3.500A) removed outlier: 6.784A pdb=" N SER H 320 " --> pdb=" O THR B 319 " (cutoff:3.500A) removed outlier: 6.837A pdb=" N LYS B 321 " --> pdb=" O SER H 320 " (cutoff:3.500A) removed outlier: 6.862A pdb=" N CYS H 322 " --> pdb=" O LYS B 321 " (cutoff:3.500A) removed outlier: 6.796A pdb=" N GLY B 323 " --> pdb=" O CYS H 322 " (cutoff:3.500A) removed outlier: 6.830A pdb=" N ILE H 328 " --> pdb=" O ASN B 327 " (cutoff:3.500A) removed outlier: 6.894A pdb=" N HIS B 329 " --> pdb=" O ILE H 328 " (cutoff:3.500A) removed outlier: 6.907A pdb=" N HIS H 330 " --> pdb=" O HIS B 329 " (cutoff:3.500A) Processing sheet with id=AC2, first strand: chain 'E' and resid 336 through 342 Processing sheet with id=AC3, first strand: chain 'E' and resid 345 through 346 removed outlier: 6.465A pdb=" N ASP B 345 " --> pdb=" O PHE E 346 " (cutoff:3.500A) Processing sheet with id=AC4, first strand: chain 'E' and resid 350 through 354 removed outlier: 6.326A pdb=" N GLN B 351 " --> pdb=" O SER E 352 " (cutoff:3.500A) removed outlier: 8.053A pdb=" N ILE E 354 " --> pdb=" O GLN B 351 " (cutoff:3.500A) removed outlier: 6.654A pdb=" N LYS B 353 " --> pdb=" O ILE E 354 " (cutoff:3.500A) Processing sheet with id=AC5, first strand: chain 'E' and resid 359 through 362 removed outlier: 6.618A pdb=" N ASN B 359 " --> pdb=" O ILE H 360 " (cutoff:3.500A) removed outlier: 7.949A pdb=" N HIS H 362 " --> pdb=" O ASN B 359 " (cutoff:3.500A) removed outlier: 6.389A pdb=" N THR B 361 " --> pdb=" O HIS H 362 " (cutoff:3.500A) Processing sheet with id=AC6, first strand: chain 'E' and resid 369 through 378 removed outlier: 6.623A pdb=" N LYS B 369 " --> pdb=" O LYS E 370 " (cutoff:3.500A) removed outlier: 7.974A pdb=" N GLU E 372 " --> pdb=" O LYS B 369 " (cutoff:3.500A) removed outlier: 6.446A pdb=" N ILE B 371 " --> pdb=" O GLU E 372 " (cutoff:3.500A) removed outlier: 8.154A pdb=" N HIS E 374 " --> pdb=" O ILE B 371 " (cutoff:3.500A) removed outlier: 6.222A pdb=" N THR B 373 " --> pdb=" O HIS E 374 " (cutoff:3.500A) removed outlier: 8.081A pdb=" N LEU E 376 " --> pdb=" O THR B 373 " (cutoff:3.500A) removed outlier: 6.258A pdb=" N LYS B 375 " --> pdb=" O LEU E 376 " (cutoff:3.500A) removed outlier: 7.948A pdb=" N PHE E 378 " --> pdb=" O LYS B 375 " (cutoff:3.500A) removed outlier: 6.367A pdb=" N THR B 377 " --> pdb=" O PHE E 378 " (cutoff:3.500A) 93 hydrogen bonds defined for protein. 279 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: 3.61 Time building geometry restraints manager: 8.22 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 0.94 - 1.11: 5328 1.11 - 1.29: 846 1.29 - 1.47: 1683 1.47 - 1.64: 2664 1.64 - 1.82: 9 Bond restraints: 10530 Sorted by residual: bond pdb=" N ARG F 349 " pdb=" H ARG F 349 " ideal model delta sigma weight residual 0.860 1.011 -0.151 2.00e-02 2.50e+03 5.70e+01 bond pdb=" NH2 ARG F 349 " pdb="HH21 ARG F 349 " ideal model delta sigma weight residual 0.860 1.011 -0.151 2.00e-02 2.50e+03 5.69e+01 bond pdb=" N GLN C 351 " pdb=" H GLN C 351 " ideal model delta sigma weight residual 0.860 1.011 -0.151 2.00e-02 2.50e+03 5.69e+01 bond pdb=" N LEU D 357 " pdb=" H LEU D 357 " ideal model delta sigma weight residual 0.860 1.011 -0.151 2.00e-02 2.50e+03 5.69e+01 bond pdb=" ND2 ASN D 368 " pdb="HD21 ASN D 368 " ideal model delta sigma weight residual 0.860 1.011 -0.151 2.00e-02 2.50e+03 5.68e+01 ... (remaining 10525 not shown) Histogram of bond angle deviations from ideal: 97.17 - 103.58: 65 103.58 - 110.00: 9590 110.00 - 116.41: 4192 116.41 - 122.83: 4389 122.83 - 129.24: 961 Bond angle restraints: 19197 Sorted by residual: angle pdb=" CA ASP C 358 " pdb=" CB ASP C 358 " pdb=" CG ASP C 358 " ideal model delta sigma weight residual 112.60 118.27 -5.67 1.00e+00 1.00e+00 3.22e+01 angle pdb=" CA ASP A 358 " pdb=" CB ASP A 358 " pdb=" CG ASP A 358 " ideal model delta sigma weight residual 112.60 118.21 -5.61 1.00e+00 1.00e+00 3.15e+01 angle pdb=" CA ASP B 358 " pdb=" CB ASP B 358 " pdb=" CG ASP B 358 " ideal model delta sigma weight residual 112.60 118.01 -5.41 1.00e+00 1.00e+00 2.92e+01 angle pdb=" OE1 GLN H 336 " pdb=" CD GLN H 336 " pdb=" NE2 GLN H 336 " ideal model delta sigma weight residual 122.60 117.27 5.33 1.00e+00 1.00e+00 2.84e+01 angle pdb=" CA ASP K 358 " pdb=" CB ASP K 358 " pdb=" CG ASP K 358 " ideal model delta sigma weight residual 112.60 117.80 -5.20 1.00e+00 1.00e+00 2.70e+01 ... (remaining 19192 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 13.50: 4162 13.50 - 27.00: 256 27.00 - 40.50: 79 40.50 - 54.01: 31 54.01 - 67.51: 125 Dihedral angle restraints: 4653 sinusoidal: 2583 harmonic: 2070 Sorted by residual: dihedral pdb=" CA LYS D 375 " pdb=" C LYS D 375 " pdb=" N LEU D 376 " pdb=" CA LEU D 376 " ideal model delta harmonic sigma weight residual 180.00 157.97 22.03 0 5.00e+00 4.00e-02 1.94e+01 dihedral pdb=" CA LYS E 375 " pdb=" C LYS E 375 " pdb=" N LEU E 376 " pdb=" CA LEU E 376 " ideal model delta harmonic sigma weight residual 180.00 158.54 21.46 0 5.00e+00 4.00e-02 1.84e+01 dihedral pdb=" CA LYS A 375 " pdb=" C LYS A 375 " pdb=" N LEU A 376 " pdb=" CA LEU A 376 " ideal model delta harmonic sigma weight residual 180.00 158.94 21.06 0 5.00e+00 4.00e-02 1.77e+01 ... (remaining 4650 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.073: 492 0.073 - 0.147: 219 0.147 - 0.220: 44 0.220 - 0.293: 8 0.293 - 0.366: 20 Chirality restraints: 783 Sorted by residual: chirality pdb=" CA LYS B 353 " pdb=" N LYS B 353 " pdb=" C LYS B 353 " pdb=" CB LYS B 353 " both_signs ideal model delta sigma weight residual False 2.51 2.14 0.37 2.00e-01 2.50e+01 3.36e+00 chirality pdb=" CA LYS B 369 " pdb=" N LYS B 369 " pdb=" C LYS B 369 " pdb=" CB LYS B 369 " both_signs ideal model delta sigma weight residual False 2.51 2.15 0.36 2.00e-01 2.50e+01 3.30e+00 chirality pdb=" CA LYS K 353 " pdb=" N LYS K 353 " pdb=" C LYS K 353 " pdb=" CB LYS K 353 " both_signs ideal model delta sigma weight residual False 2.51 2.15 0.36 2.00e-01 2.50e+01 3.30e+00 ... (remaining 780 not shown) Planarity restraints: 1512 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CB TYR B 310 " 0.075 2.00e-02 2.50e+03 3.32e-02 3.30e+01 pdb=" CG TYR B 310 " -0.010 2.00e-02 2.50e+03 pdb=" CD1 TYR B 310 " -0.026 2.00e-02 2.50e+03 pdb=" CD2 TYR B 310 " -0.025 2.00e-02 2.50e+03 pdb=" CE1 TYR B 310 " -0.026 2.00e-02 2.50e+03 pdb=" CE2 TYR B 310 " -0.009 2.00e-02 2.50e+03 pdb=" CZ TYR B 310 " -0.002 2.00e-02 2.50e+03 pdb=" OH TYR B 310 " 0.067 2.00e-02 2.50e+03 pdb=" HD1 TYR B 310 " -0.000 2.00e-02 2.50e+03 pdb=" HD2 TYR B 310 " -0.026 2.00e-02 2.50e+03 pdb=" HE1 TYR B 310 " -0.016 2.00e-02 2.50e+03 pdb=" HE2 TYR B 310 " -0.002 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB ASN K 359 " 0.053 2.00e-02 2.50e+03 4.67e-02 3.27e+01 pdb=" CG ASN K 359 " -0.029 2.00e-02 2.50e+03 pdb=" OD1 ASN K 359 " -0.026 2.00e-02 2.50e+03 pdb=" ND2 ASN K 359 " -0.041 2.00e-02 2.50e+03 pdb="HD21 ASN K 359 " -0.034 2.00e-02 2.50e+03 pdb="HD22 ASN K 359 " 0.077 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB TYR H 310 " 0.076 2.00e-02 2.50e+03 3.30e-02 3.26e+01 pdb=" CG TYR H 310 " -0.005 2.00e-02 2.50e+03 pdb=" CD1 TYR H 310 " -0.024 2.00e-02 2.50e+03 pdb=" CD2 TYR H 310 " -0.019 2.00e-02 2.50e+03 pdb=" CE1 TYR H 310 " -0.022 2.00e-02 2.50e+03 pdb=" CE2 TYR H 310 " -0.005 2.00e-02 2.50e+03 pdb=" CZ TYR H 310 " 0.006 2.00e-02 2.50e+03 pdb=" OH TYR H 310 " 0.064 2.00e-02 2.50e+03 pdb=" HD1 TYR H 310 " -0.009 2.00e-02 2.50e+03 pdb=" HD2 TYR H 310 " -0.033 2.00e-02 2.50e+03 pdb=" HE1 TYR H 310 " -0.019 2.00e-02 2.50e+03 pdb=" HE2 TYR H 310 " -0.009 2.00e-02 2.50e+03 ... (remaining 1509 not shown) Histogram of nonbonded interaction distances: 1.50 - 2.23: 1094 2.23 - 2.95: 25177 2.95 - 3.68: 36170 3.68 - 4.41: 53007 4.41 - 5.14: 84797 Nonbonded interactions: 200245 Sorted by model distance: nonbonded pdb=" H GLY H 335 " pdb=" K K H1002 " model vdw 1.497 2.380 nonbonded pdb=" H GLY K 335 " pdb=" K K K 504 " model vdw 1.567 2.380 nonbonded pdb=" OD2 ASP F 314 " pdb=" HZ2 LYS F 370 " model vdw 1.680 1.850 nonbonded pdb=" OD2 ASP G 314 " pdb=" HZ1 LYS G 370 " model vdw 1.682 1.850 nonbonded pdb=" OD2 ASP H 314 " pdb=" HZ1 LYS H 370 " model vdw 1.684 1.850 ... (remaining 200240 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' and resid 306 through 379) selection = (chain 'B' and resid 306 through 379) selection = (chain 'C' and resid 306 through 379) selection = (chain 'D' and resid 306 through 379) selection = (chain 'E' and resid 306 through 379) selection = (chain 'F' and resid 306 through 379) selection = (chain 'G' and resid 306 through 379) selection = (chain 'H' and resid 306 through 379) selection = (chain 'K' and resid 306 through 379) } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as individual isotropic Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 3.270 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: 0.150 Extract box with map and model: 11.760 Check model and map are aligned: 0.150 Set scattering table: 0.100 Process input model: 37.060 Find NCS groups from input model: 0.610 Set up NCS constraints: 0.060 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.000 Load rotamer database and sin/cos tables:12.380 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 65.540 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7648 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 : 0.011 0.034 5193 Z= 0.777 Angle : 1.888 8.537 6948 Z= 1.243 Chirality : 0.097 0.366 783 Planarity : 0.011 0.095 882 Dihedral : 10.956 62.849 1998 Min Nonbonded Distance : 2.401 Molprobity Statistics. All-atom Clashscore : 0.10 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.48 % Favored : 95.52 % Rotamer: Outliers : 0.00 % Allowed : 0.17 % Favored : 99.83 % Cbeta Deviations : 0.68 % 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: -1.58 (0.26), residues: 648 helix: None (None), residues: 0 sheet: None (None), residues: 0 loop : -1.20 (0.20), residues: 648 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.011 0.003 HIS G 362 PHE 0.028 0.010 PHE F 378 TYR 0.068 0.023 TYR B 310 ARG 0.004 0.001 ARG C 349 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1296 Ramachandran restraints generated. 648 Oldfield, 0 Emsley, 648 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1296 Ramachandran restraints generated. 648 Oldfield, 0 Emsley, 648 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 259 residues out of total 585 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 259 time to evaluate : 0.945 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash outliers start: 0 outliers final: 0 residues processed: 259 average time/residue: 2.5342 time to fit residues: 680.4882 Evaluate side-chains 117 residues out of total 585 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 117 time to evaluate : 0.978 Switching outliers to nearest non-outliers outliers start: 0 outliers final: 0 residues processed: 0 time to fit residues: 1.0221 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 63 random chunks: chunk 53 optimal weight: 5.9990 chunk 47 optimal weight: 5.9990 chunk 26 optimal weight: 5.9990 chunk 16 optimal weight: 5.9990 chunk 32 optimal weight: 5.9990 chunk 25 optimal weight: 5.9990 chunk 49 optimal weight: 0.9980 chunk 19 optimal weight: 3.9990 chunk 30 optimal weight: 5.9990 chunk 36 optimal weight: 5.9990 chunk 57 optimal weight: 5.9990 overall best weight: 4.5988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 336 GLN A 368 ASN A 374 HIS K 336 GLN K 368 ASN K 374 HIS B 336 GLN B 368 ASN B 374 HIS C 336 GLN C 351 GLN C 374 HIS D 336 GLN D 351 GLN D 368 ASN D 374 HIS E 336 GLN E 351 GLN E 374 HIS F 336 GLN F 351 GLN F 368 ASN F 374 HIS G 336 GLN G 351 GLN G 368 ASN G 374 HIS H 336 GLN ** H 362 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** H 368 ASN H 374 HIS Total number of N/Q/H flips: 30 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7779 moved from start: 0.5758 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.033 5193 Z= 0.330 Angle : 0.763 6.955 6948 Z= 0.409 Chirality : 0.053 0.142 783 Planarity : 0.005 0.048 882 Dihedral : 6.360 16.884 684 Min Nonbonded Distance : 2.358 Molprobity Statistics. All-atom Clashscore : 3.44 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.31 % Favored : 97.69 % Rotamer: Outliers : 4.79 % Allowed : 20.17 % Favored : 75.04 % 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: -1.44 (0.28), residues: 648 helix: None (None), residues: 0 sheet: None (None), residues: 0 loop : -1.08 (0.22), residues: 648 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.006 0.002 HIS G 374 PHE 0.020 0.003 PHE B 378 TYR 0.013 0.003 TYR A 310 ARG 0.005 0.000 ARG C 349 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1296 Ramachandran restraints generated. 648 Oldfield, 0 Emsley, 648 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1296 Ramachandran restraints generated. 648 Oldfield, 0 Emsley, 648 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 138 residues out of total 585 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 28 poor density : 110 time to evaluate : 1.004 Fit side-chains outliers start: 28 outliers final: 7 residues processed: 120 average time/residue: 2.6985 time to fit residues: 335.8294 Evaluate side-chains 98 residues out of total 585 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 7 poor density : 91 time to evaluate : 0.891 Switching outliers to nearest non-outliers outliers start: 7 outliers final: 2 residues processed: 6 average time/residue: 1.7859 time to fit residues: 12.4519 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 63 random chunks: chunk 31 optimal weight: 3.9990 chunk 17 optimal weight: 8.9990 chunk 47 optimal weight: 0.9980 chunk 38 optimal weight: 1.9990 chunk 15 optimal weight: 9.9990 chunk 57 optimal weight: 0.9980 chunk 61 optimal weight: 0.9990 chunk 51 optimal weight: 5.9990 chunk 56 optimal weight: 0.8980 chunk 19 optimal weight: 0.9980 chunk 45 optimal weight: 3.9990 overall best weight: 0.9782 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: K 351 GLN C 351 GLN E 351 GLN F 351 GLN Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7752 moved from start: 0.6202 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.023 5193 Z= 0.146 Angle : 0.534 5.482 6948 Z= 0.277 Chirality : 0.050 0.142 783 Planarity : 0.002 0.020 882 Dihedral : 5.229 15.293 684 Min Nonbonded Distance : 2.362 Molprobity Statistics. All-atom Clashscore : 2.10 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.01 % Favored : 97.99 % Rotamer: Outliers : 2.05 % Allowed : 22.74 % Favored : 75.21 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.43 (0.29), residues: 648 helix: None (None), residues: 0 sheet: None (None), residues: 0 loop : -1.08 (0.22), residues: 648 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.004 0.001 HIS G 374 PHE 0.007 0.001 PHE A 378 TYR 0.007 0.001 TYR F 310 ARG 0.002 0.000 ARG E 379 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1296 Ramachandran restraints generated. 648 Oldfield, 0 Emsley, 648 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1296 Ramachandran restraints generated. 648 Oldfield, 0 Emsley, 648 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 114 residues out of total 585 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 12 poor density : 102 time to evaluate : 0.872 Fit side-chains outliers start: 12 outliers final: 7 residues processed: 105 average time/residue: 2.3705 time to fit residues: 260.1824 Evaluate side-chains 99 residues out of total 585 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 7 poor density : 92 time to evaluate : 0.943 Switching outliers to nearest non-outliers outliers start: 7 outliers final: 3 residues processed: 4 average time/residue: 0.2429 time to fit residues: 2.4991 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 63 random chunks: chunk 56 optimal weight: 3.9990 chunk 43 optimal weight: 8.9990 chunk 29 optimal weight: 9.9990 chunk 6 optimal weight: 8.9990 chunk 27 optimal weight: 2.9990 chunk 38 optimal weight: 7.9990 chunk 57 optimal weight: 8.9990 chunk 60 optimal weight: 7.9990 chunk 30 optimal weight: 4.9990 chunk 54 optimal weight: 6.9990 chunk 16 optimal weight: 8.9990 overall best weight: 5.3990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: K 351 GLN B 351 GLN C 351 GLN E 330 HIS E 351 GLN F 351 GLN ** H 362 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7789 moved from start: 0.6429 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.033 5193 Z= 0.359 Angle : 0.733 5.850 6948 Z= 0.389 Chirality : 0.052 0.138 783 Planarity : 0.006 0.059 882 Dihedral : 5.733 16.681 684 Min Nonbonded Distance : 2.286 Molprobity Statistics. All-atom Clashscore : 4.58 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.78 % Favored : 97.22 % Rotamer: Outliers : 4.96 % Allowed : 18.97 % Favored : 76.07 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.56 (0.29), residues: 648 helix: None (None), residues: 0 sheet: None (None), residues: 0 loop : -1.18 (0.22), residues: 648 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.007 0.002 HIS B 374 PHE 0.015 0.003 PHE E 378 TYR 0.013 0.003 TYR A 310 ARG 0.003 0.001 ARG C 349 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1296 Ramachandran restraints generated. 648 Oldfield, 0 Emsley, 648 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1296 Ramachandran restraints generated. 648 Oldfield, 0 Emsley, 648 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 118 residues out of total 585 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 29 poor density : 89 time to evaluate : 0.890 Fit side-chains revert: symmetry clash outliers start: 29 outliers final: 19 residues processed: 98 average time/residue: 2.5182 time to fit residues: 256.8050 Evaluate side-chains 105 residues out of total 585 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 19 poor density : 86 time to evaluate : 0.852 Switching outliers to nearest non-outliers outliers start: 19 outliers final: 8 residues processed: 11 average time/residue: 0.6236 time to fit residues: 8.9104 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 63 random chunks: chunk 50 optimal weight: 9.9990 chunk 34 optimal weight: 8.9990 chunk 0 optimal weight: 10.0000 chunk 45 optimal weight: 3.9990 chunk 25 optimal weight: 7.9990 chunk 51 optimal weight: 4.9990 chunk 42 optimal weight: 0.5980 chunk 31 optimal weight: 0.9980 chunk 54 optimal weight: 3.9990 chunk 15 optimal weight: 6.9990 chunk 20 optimal weight: 6.9990 overall best weight: 2.9186 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: K 351 GLN C 351 GLN E 351 GLN F 351 GLN ** H 362 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7786 moved from start: 0.6457 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.021 5193 Z= 0.213 Angle : 0.599 5.052 6948 Z= 0.316 Chirality : 0.050 0.134 783 Planarity : 0.004 0.033 882 Dihedral : 5.441 16.359 684 Min Nonbonded Distance : 2.294 Molprobity Statistics. All-atom Clashscore : 3.63 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.09 % Favored : 96.91 % Rotamer: Outliers : 3.76 % Allowed : 20.00 % Favored : 76.24 % 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: -1.64 (0.29), residues: 648 helix: None (None), residues: 0 sheet: None (None), residues: 0 loop : -1.24 (0.22), residues: 648 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.005 0.001 HIS H 374 PHE 0.011 0.002 PHE E 378 TYR 0.010 0.002 TYR F 310 ARG 0.002 0.000 ARG D 349 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1296 Ramachandran restraints generated. 648 Oldfield, 0 Emsley, 648 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1296 Ramachandran restraints generated. 648 Oldfield, 0 Emsley, 648 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 115 residues out of total 585 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 22 poor density : 93 time to evaluate : 0.805 Fit side-chains revert: symmetry clash outliers start: 22 outliers final: 14 residues processed: 101 average time/residue: 2.5609 time to fit residues: 269.3098 Evaluate side-chains 102 residues out of total 585 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 14 poor density : 88 time to evaluate : 0.927 Switching outliers to nearest non-outliers outliers start: 14 outliers final: 8 residues processed: 7 average time/residue: 0.7138 time to fit residues: 6.7718 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 63 random chunks: chunk 54 optimal weight: 4.9990 chunk 12 optimal weight: 2.9990 chunk 35 optimal weight: 3.9990 chunk 15 optimal weight: 2.9990 chunk 60 optimal weight: 6.9990 chunk 50 optimal weight: 9.9990 chunk 28 optimal weight: 2.9990 chunk 5 optimal weight: 8.9990 chunk 20 optimal weight: 4.9990 chunk 32 optimal weight: 4.9990 chunk 58 optimal weight: 5.9990 overall best weight: 3.5990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: K 351 GLN C 351 GLN E 351 GLN F 351 GLN G 351 GLN ** H 362 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7787 moved from start: 0.6570 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.023 5193 Z= 0.249 Angle : 0.631 4.982 6948 Z= 0.334 Chirality : 0.051 0.134 783 Planarity : 0.005 0.048 882 Dihedral : 5.493 16.545 684 Min Nonbonded Distance : 2.248 Molprobity Statistics. All-atom Clashscore : 3.63 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.55 % Favored : 96.45 % Rotamer: Outliers : 3.76 % Allowed : 19.66 % Favored : 76.58 % 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: -1.70 (0.29), residues: 648 helix: None (None), residues: 0 sheet: None (None), residues: 0 loop : -1.29 (0.22), residues: 648 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.006 0.001 HIS B 374 PHE 0.012 0.002 PHE E 378 TYR 0.011 0.002 TYR F 310 ARG 0.004 0.000 ARG D 349 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1296 Ramachandran restraints generated. 648 Oldfield, 0 Emsley, 648 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1296 Ramachandran restraints generated. 648 Oldfield, 0 Emsley, 648 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 110 residues out of total 585 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 22 poor density : 88 time to evaluate : 0.911 Fit side-chains revert: symmetry clash outliers start: 22 outliers final: 17 residues processed: 95 average time/residue: 2.5609 time to fit residues: 253.6611 Evaluate side-chains 105 residues out of total 585 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 17 poor density : 88 time to evaluate : 0.881 Switching outliers to nearest non-outliers outliers start: 17 outliers final: 8 residues processed: 10 average time/residue: 0.4394 time to fit residues: 6.3968 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 63 random chunks: chunk 6 optimal weight: 8.9990 chunk 34 optimal weight: 0.6980 chunk 44 optimal weight: 4.9990 chunk 51 optimal weight: 3.9990 chunk 60 optimal weight: 6.9990 chunk 38 optimal weight: 6.9990 chunk 37 optimal weight: 4.9990 chunk 28 optimal weight: 8.9990 chunk 24 optimal weight: 4.9990 chunk 36 optimal weight: 0.9980 chunk 18 optimal weight: 3.9990 overall best weight: 2.9386 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: K 351 GLN E 351 GLN F 351 GLN ** H 362 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7783 moved from start: 0.6616 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.020 5193 Z= 0.210 Angle : 0.586 4.847 6948 Z= 0.309 Chirality : 0.050 0.131 783 Planarity : 0.004 0.034 882 Dihedral : 5.352 16.720 684 Min Nonbonded Distance : 2.254 Molprobity Statistics. All-atom Clashscore : 3.34 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.93 % Favored : 97.07 % Rotamer: Outliers : 2.91 % Allowed : 20.68 % Favored : 76.41 % 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: -1.75 (0.29), residues: 648 helix: None (None), residues: 0 sheet: None (None), residues: 0 loop : -1.33 (0.22), residues: 648 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.005 0.001 HIS F 374 PHE 0.010 0.002 PHE E 378 TYR 0.009 0.002 TYR F 310 ARG 0.002 0.000 ARG C 349 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1296 Ramachandran restraints generated. 648 Oldfield, 0 Emsley, 648 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1296 Ramachandran restraints generated. 648 Oldfield, 0 Emsley, 648 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 105 residues out of total 585 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 17 poor density : 88 time to evaluate : 0.934 Fit side-chains revert: symmetry clash outliers start: 17 outliers final: 12 residues processed: 96 average time/residue: 2.5662 time to fit residues: 256.5334 Evaluate side-chains 99 residues out of total 585 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 12 poor density : 87 time to evaluate : 0.867 Switching outliers to nearest non-outliers outliers start: 12 outliers final: 9 residues processed: 4 average time/residue: 0.2365 time to fit residues: 2.4194 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 63 random chunks: chunk 11 optimal weight: 8.9990 chunk 38 optimal weight: 7.9990 chunk 41 optimal weight: 3.9990 chunk 30 optimal weight: 1.9990 chunk 5 optimal weight: 4.9990 chunk 47 optimal weight: 4.9990 chunk 55 optimal weight: 5.9990 chunk 58 optimal weight: 5.9990 chunk 53 optimal weight: 1.9990 chunk 56 optimal weight: 7.9990 chunk 34 optimal weight: 2.9990 overall best weight: 3.1990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: K 351 GLN E 351 GLN ** H 362 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7788 moved from start: 0.6656 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.030 5193 Z= 0.229 Angle : 0.605 4.895 6948 Z= 0.319 Chirality : 0.050 0.133 783 Planarity : 0.005 0.042 882 Dihedral : 5.365 16.588 684 Min Nonbonded Distance : 2.240 Molprobity Statistics. All-atom Clashscore : 3.44 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.86 % Favored : 96.14 % Rotamer: Outliers : 3.76 % Allowed : 20.00 % Favored : 76.24 % 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: -1.76 (0.29), residues: 648 helix: None (None), residues: 0 sheet: None (None), residues: 0 loop : -1.33 (0.22), residues: 648 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.006 0.001 HIS B 374 PHE 0.011 0.002 PHE E 378 TYR 0.011 0.002 TYR F 310 ARG 0.004 0.000 ARG D 349 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1296 Ramachandran restraints generated. 648 Oldfield, 0 Emsley, 648 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1296 Ramachandran restraints generated. 648 Oldfield, 0 Emsley, 648 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 108 residues out of total 585 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 22 poor density : 86 time to evaluate : 0.889 Fit side-chains revert: symmetry clash outliers start: 22 outliers final: 15 residues processed: 95 average time/residue: 2.4535 time to fit residues: 243.0966 Evaluate side-chains 100 residues out of total 585 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 15 poor density : 85 time to evaluate : 0.924 Switching outliers to nearest non-outliers outliers start: 15 outliers final: 9 residues processed: 6 average time/residue: 0.2545 time to fit residues: 3.3196 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 63 random chunks: chunk 24 optimal weight: 4.9990 chunk 44 optimal weight: 5.9990 chunk 17 optimal weight: 8.9990 chunk 51 optimal weight: 0.9980 chunk 53 optimal weight: 7.9990 chunk 56 optimal weight: 8.9990 chunk 37 optimal weight: 2.9990 chunk 59 optimal weight: 4.9990 chunk 36 optimal weight: 6.9990 chunk 28 optimal weight: 10.0000 chunk 41 optimal weight: 1.9990 overall best weight: 3.1988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: K 351 GLN E 351 GLN ** H 362 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7786 moved from start: 0.6677 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.019 5193 Z= 0.223 Angle : 0.595 4.857 6948 Z= 0.314 Chirality : 0.050 0.131 783 Planarity : 0.004 0.039 882 Dihedral : 5.383 16.643 684 Min Nonbonded Distance : 2.194 Molprobity Statistics. All-atom Clashscore : 3.53 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.09 % Favored : 96.91 % Rotamer: Outliers : 3.08 % Allowed : 20.85 % Favored : 76.07 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.80 (0.29), residues: 648 helix: None (None), residues: 0 sheet: None (None), residues: 0 loop : -1.36 (0.22), residues: 648 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.005 0.001 HIS K 374 PHE 0.011 0.002 PHE E 378 TYR 0.010 0.002 TYR F 310 ARG 0.002 0.000 ARG C 349 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1296 Ramachandran restraints generated. 648 Oldfield, 0 Emsley, 648 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1296 Ramachandran restraints generated. 648 Oldfield, 0 Emsley, 648 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 105 residues out of total 585 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 18 poor density : 87 time to evaluate : 1.090 Fit side-chains revert: symmetry clash outliers start: 18 outliers final: 16 residues processed: 96 average time/residue: 2.4886 time to fit residues: 249.0662 Evaluate side-chains 100 residues out of total 585 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 16 poor density : 84 time to evaluate : 0.874 Switching outliers to nearest non-outliers outliers start: 16 outliers final: 9 residues processed: 7 average time/residue: 0.2184 time to fit residues: 3.2260 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 63 random chunks: chunk 62 optimal weight: 0.7980 chunk 57 optimal weight: 3.9990 chunk 49 optimal weight: 0.0980 chunk 5 optimal weight: 4.9990 chunk 38 optimal weight: 5.9990 chunk 30 optimal weight: 3.9990 chunk 39 optimal weight: 4.9990 chunk 53 optimal weight: 0.2980 chunk 15 optimal weight: 2.9990 chunk 46 optimal weight: 0.0670 chunk 7 optimal weight: 4.9990 overall best weight: 0.8520 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: K 351 GLN E 351 GLN F 351 GLN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7765 moved from start: 0.6767 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.021 5193 Z= 0.136 Angle : 0.493 4.349 6948 Z= 0.256 Chirality : 0.050 0.127 783 Planarity : 0.002 0.023 882 Dihedral : 4.839 16.613 684 Min Nonbonded Distance : 2.247 Molprobity Statistics. All-atom Clashscore : 2.48 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.31 % Favored : 97.69 % Rotamer: Outliers : 1.71 % Allowed : 22.39 % Favored : 75.90 % 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: -1.72 (0.29), residues: 648 helix: None (None), residues: 0 sheet: None (None), residues: 0 loop : -1.30 (0.22), residues: 648 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.002 0.001 HIS F 374 PHE 0.007 0.001 PHE A 378 TYR 0.005 0.001 TYR F 310 ARG 0.001 0.000 ARG F 349 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1296 Ramachandran restraints generated. 648 Oldfield, 0 Emsley, 648 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1296 Ramachandran restraints generated. 648 Oldfield, 0 Emsley, 648 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 102 residues out of total 585 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 10 poor density : 92 time to evaluate : 0.968 Fit side-chains revert: symmetry clash outliers start: 10 outliers final: 11 residues processed: 100 average time/residue: 2.3522 time to fit residues: 245.5545 Evaluate side-chains 99 residues out of total 585 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 11 poor density : 88 time to evaluate : 0.877 Switching outliers to nearest non-outliers outliers start: 11 outliers final: 9 residues processed: 3 average time/residue: 0.7701 time to fit residues: 3.6512 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 63 random chunks: chunk 13 optimal weight: 9.9990 chunk 50 optimal weight: 5.9990 chunk 20 optimal weight: 9.9990 chunk 51 optimal weight: 3.9990 chunk 6 optimal weight: 8.9990 chunk 9 optimal weight: 6.9990 chunk 43 optimal weight: 5.9990 chunk 2 optimal weight: 10.0000 chunk 36 optimal weight: 0.0670 chunk 57 optimal weight: 0.5980 chunk 33 optimal weight: 4.9990 overall best weight: 3.1324 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: K 351 GLN D 351 GLN E 351 GLN G 351 GLN H 351 GLN Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4305 r_free = 0.4305 target = 0.147866 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 39)----------------| | r_work = 0.4099 r_free = 0.4099 target = 0.131573 restraints weight = 15368.196| |-----------------------------------------------------------------------------| r_work (start): 0.4102 rms_B_bonded: 1.14 r_work: 0.4052 rms_B_bonded: 1.16 restraints_weight: 0.5000 r_work: 0.3985 rms_B_bonded: 2.03 restraints_weight: 0.2500 r_work (final): 0.3985 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8083 moved from start: 0.6726 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.023 5193 Z= 0.223 Angle : 0.586 4.792 6948 Z= 0.309 Chirality : 0.050 0.133 783 Planarity : 0.005 0.046 882 Dihedral : 5.195 16.245 684 Min Nonbonded Distance : 2.236 Molprobity Statistics. All-atom Clashscore : 3.44 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.40 % Favored : 96.60 % Rotamer: Outliers : 2.39 % Allowed : 21.71 % Favored : 75.90 % 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: -1.74 (0.29), residues: 648 helix: None (None), residues: 0 sheet: None (None), residues: 0 loop : -1.32 (0.22), residues: 648 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.006 0.001 HIS B 374 PHE 0.011 0.002 PHE E 378 TYR 0.010 0.002 TYR F 310 ARG 0.002 0.000 ARG C 349 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 6035.75 seconds wall clock time: 106 minutes 24.41 seconds (6384.41 seconds total)