Starting phenix.real_space_refine on Fri Jun 6 00:12:46 2025 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/7qkj_14044/06_2025/7qkj_14044.cif Found real_map, /net/cci-nas-00/data/ceres_data/7qkj_14044/06_2025/7qkj_14044.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.26 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/cci-nas-00/data/ceres_data/7qkj_14044/06_2025/7qkj_14044.map" default_real_map = "/net/cci-nas-00/data/ceres_data/7qkj_14044/06_2025/7qkj_14044.map" model { file = "/net/cci-nas-00/data/ceres_data/7qkj_14044/06_2025/7qkj_14044.cif" } default_model = "/net/cci-nas-00/data/ceres_data/7qkj_14044/06_2025/7qkj_14044.cif" } resolution = 3.26 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= 0.002 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 12 5.16 5 C 4320 2.51 5 N 1272 2.21 5 O 1284 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 38 residue(s): 0.02s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5710/modules/chem_data/mon_lib" Total number of atoms: 6888 Number of models: 1 Model: "" Number of chains: 12 Chain: "A" Number of atoms: 574 Number of conformers: 1 Conformer: "" Number of residues, atoms: 75, 574 Classifications: {'peptide': 75} Link IDs: {'PTRANS': 3, 'TRANS': 71} Chain: "B" Number of atoms: 574 Number of conformers: 1 Conformer: "" Number of residues, atoms: 75, 574 Classifications: {'peptide': 75} Link IDs: {'PTRANS': 3, 'TRANS': 71} Chain: "C" Number of atoms: 574 Number of conformers: 1 Conformer: "" Number of residues, atoms: 75, 574 Classifications: {'peptide': 75} Link IDs: {'PTRANS': 3, 'TRANS': 71} Chain: "D" Number of atoms: 574 Number of conformers: 1 Conformer: "" Number of residues, atoms: 75, 574 Classifications: {'peptide': 75} Link IDs: {'PTRANS': 3, 'TRANS': 71} Chain: "E" Number of atoms: 574 Number of conformers: 1 Conformer: "" Number of residues, atoms: 75, 574 Classifications: {'peptide': 75} Link IDs: {'PTRANS': 3, 'TRANS': 71} Chain: "F" Number of atoms: 574 Number of conformers: 1 Conformer: "" Number of residues, atoms: 75, 574 Classifications: {'peptide': 75} Link IDs: {'PTRANS': 3, 'TRANS': 71} Chain: "G" Number of atoms: 574 Number of conformers: 1 Conformer: "" Number of residues, atoms: 75, 574 Classifications: {'peptide': 75} Link IDs: {'PTRANS': 3, 'TRANS': 71} Chain: "H" Number of atoms: 574 Number of conformers: 1 Conformer: "" Number of residues, atoms: 75, 574 Classifications: {'peptide': 75} Link IDs: {'PTRANS': 3, 'TRANS': 71} Chain: "I" Number of atoms: 574 Number of conformers: 1 Conformer: "" Number of residues, atoms: 75, 574 Classifications: {'peptide': 75} Link IDs: {'PTRANS': 3, 'TRANS': 71} Chain: "J" Number of atoms: 574 Number of conformers: 1 Conformer: "" Number of residues, atoms: 75, 574 Classifications: {'peptide': 75} Link IDs: {'PTRANS': 3, 'TRANS': 71} Chain: "K" Number of atoms: 574 Number of conformers: 1 Conformer: "" Number of residues, atoms: 75, 574 Classifications: {'peptide': 75} Link IDs: {'PTRANS': 3, 'TRANS': 71} Chain: "L" Number of atoms: 574 Number of conformers: 1 Conformer: "" Number of residues, atoms: 75, 574 Classifications: {'peptide': 75} Link IDs: {'PTRANS': 3, 'TRANS': 71} Time building chain proxies: 5.27, per 1000 atoms: 0.77 Number of scatterers: 6888 At special positions: 0 Unit cell: (159.032, 189.52, 46.144, 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 12 16.00 O 1284 8.00 N 1272 7.00 C 4320 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=0, symmetry=0 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.00 Amino acid : True - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 1.56 Conformation dependent library (CDL) restraints added in 1.1 seconds 1752 Ramachandran restraints generated. 876 Oldfield, 0 Emsley, 876 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 1584 Finding SS restraints... Secondary structure from input PDB file: 0 helices and 37 sheets defined 0.0% alpha, 37.4% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 1.20 Creating SS restraints... Processing sheet with id=AA1, first strand: chain 'A' and resid 306 through 310 removed outlier: 6.409A pdb=" N GLN A 307 " --> pdb=" O ILE C 308 " (cutoff:3.500A) removed outlier: 7.572A pdb=" N TYR C 310 " --> pdb=" O GLN A 307 " (cutoff:3.500A) removed outlier: 6.511A pdb=" N VAL A 309 " --> pdb=" O TYR C 310 " (cutoff:3.500A) removed outlier: 6.564A pdb=" N VAL B 306 " --> pdb=" O GLN C 307 " (cutoff:3.500A) removed outlier: 7.839A pdb=" N VAL C 309 " --> pdb=" O VAL B 306 " (cutoff:3.500A) removed outlier: 6.306A pdb=" N ILE B 308 " --> pdb=" O VAL C 309 " (cutoff:3.500A) No H-bonds generated for sheet with id=AA1 Processing sheet with id=AA2, first strand: chain 'A' and resid 313 through 314 removed outlier: 6.765A pdb=" N VAL A 313 " --> pdb=" O ASP C 314 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'A' and resid 319 through 322 removed outlier: 6.768A pdb=" N THR A 319 " --> pdb=" O SER C 320 " (cutoff:3.500A) removed outlier: 8.278A pdb=" N CYS C 322 " --> pdb=" O THR A 319 " (cutoff:3.500A) removed outlier: 6.597A pdb=" N LYS A 321 " --> pdb=" O CYS C 322 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'A' and resid 328 through 329 removed outlier: 6.372A pdb=" N ILE A 328 " --> pdb=" O HIS C 329 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'A' and resid 337 through 341 removed outlier: 6.574A pdb=" N GLU A 338 " --> pdb=" O VAL C 339 " (cutoff:3.500A) removed outlier: 7.943A pdb=" N SER C 341 " --> pdb=" O GLU A 338 " (cutoff:3.500A) removed outlier: 6.428A pdb=" N LYS A 340 " --> pdb=" O SER C 341 " (cutoff:3.500A) removed outlier: 6.590A pdb=" N VAL B 337 " --> pdb=" O GLU C 338 " (cutoff:3.500A) removed outlier: 7.995A pdb=" N LYS C 340 " --> pdb=" O VAL B 337 " (cutoff:3.500A) removed outlier: 6.449A pdb=" N VAL B 339 " --> pdb=" O LYS C 340 " (cutoff:3.500A) No H-bonds generated for sheet with id=AA5 Processing sheet with id=AA6, first strand: chain 'A' and resid 345 through 346 removed outlier: 6.650A pdb=" N ASP A 345 " --> pdb=" O PHE C 346 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'A' and resid 350 through 354 removed outlier: 6.422A pdb=" N VAL B 350 " --> pdb=" O GLN C 351 " (cutoff:3.500A) removed outlier: 8.498A pdb=" N LYS C 353 " --> pdb=" O VAL B 350 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'A' and resid 357 through 361 removed outlier: 6.391A pdb=" N ASP A 358 " --> pdb=" O ASN C 359 " (cutoff:3.500A) removed outlier: 8.048A pdb=" N THR C 361 " --> pdb=" O ASP A 358 " (cutoff:3.500A) removed outlier: 6.615A pdb=" N ILE A 360 " --> pdb=" O THR C 361 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'A' and resid 368 through 371 Processing sheet with id=AB1, first strand: chain 'A' and resid 374 through 377 removed outlier: 6.509A pdb=" N HIS B 374 " --> pdb=" O LYS C 375 " (cutoff:3.500A) removed outlier: 8.181A pdb=" N THR C 377 " --> pdb=" O HIS B 374 " (cutoff:3.500A) removed outlier: 6.782A pdb=" N LEU B 376 " --> pdb=" O THR C 377 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain 'E' and resid 307 through 310 removed outlier: 6.352A pdb=" N ILE D 308 " --> pdb=" O VAL E 309 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'E' and resid 313 through 314 removed outlier: 6.799A pdb=" N VAL D 313 " --> pdb=" O ASP F 314 " (cutoff:3.500A) Processing sheet with id=AB4, first strand: chain 'E' and resid 319 through 322 removed outlier: 6.724A pdb=" N THR D 319 " --> pdb=" O SER F 320 " (cutoff:3.500A) removed outlier: 8.429A pdb=" N CYS F 322 " --> pdb=" O THR D 319 " (cutoff:3.500A) removed outlier: 6.699A pdb=" N LYS D 321 " --> pdb=" O CYS F 322 " (cutoff:3.500A) Processing sheet with id=AB5, first strand: chain 'E' and resid 328 through 329 removed outlier: 6.423A pdb=" N ILE D 328 " --> pdb=" O HIS F 329 " (cutoff:3.500A) Processing sheet with id=AB6, first strand: chain 'E' and resid 337 through 341 removed outlier: 6.521A pdb=" N VAL D 337 " --> pdb=" O GLU E 338 " (cutoff:3.500A) removed outlier: 8.021A pdb=" N LYS E 340 " --> pdb=" O VAL D 337 " (cutoff:3.500A) removed outlier: 6.456A pdb=" N VAL D 339 " --> pdb=" O LYS E 340 " (cutoff:3.500A) Processing sheet with id=AB7, first strand: chain 'E' and resid 345 through 346 removed outlier: 6.770A pdb=" N ASP D 345 " --> pdb=" O PHE F 346 " (cutoff:3.500A) Processing sheet with id=AB8, first strand: chain 'E' and resid 350 through 358 removed outlier: 6.924A pdb=" N LEU E 357 " --> pdb=" O SER D 356 " (cutoff:3.500A) removed outlier: 6.862A pdb=" N ASP D 358 " --> pdb=" O LEU E 357 " (cutoff:3.500A) removed outlier: 3.584A pdb=" N SER F 356 " --> pdb=" O GLY D 355 " (cutoff:3.500A) removed outlier: 6.955A pdb=" N LEU D 357 " --> pdb=" O SER F 356 " (cutoff:3.500A) removed outlier: 6.893A pdb=" N ASP F 358 " --> pdb=" O LEU D 357 " (cutoff:3.500A) Processing sheet with id=AB9, first strand: chain 'E' and resid 368 through 371 removed outlier: 6.483A pdb=" N ASN D 368 " --> pdb=" O LYS E 369 " (cutoff:3.500A) removed outlier: 7.945A pdb=" N ILE E 371 " --> pdb=" O ASN D 368 " (cutoff:3.500A) removed outlier: 6.575A pdb=" N LYS D 370 " --> pdb=" O ILE E 371 " (cutoff:3.500A) Processing sheet with id=AC1, first strand: chain 'E' and resid 374 through 377 removed outlier: 6.687A pdb=" N HIS D 374 " --> pdb=" O LYS E 375 " (cutoff:3.500A) removed outlier: 8.246A pdb=" N THR E 377 " --> pdb=" O HIS D 374 " (cutoff:3.500A) removed outlier: 6.761A pdb=" N LEU D 376 " --> pdb=" O THR E 377 " (cutoff:3.500A) Processing sheet with id=AC2, first strand: chain 'H' and resid 306 through 310 removed outlier: 6.432A pdb=" N VAL G 306 " --> pdb=" O GLN H 307 " (cutoff:3.500A) removed outlier: 7.806A pdb=" N VAL H 309 " --> pdb=" O VAL G 306 " (cutoff:3.500A) removed outlier: 6.525A pdb=" N ILE G 308 " --> pdb=" O VAL H 309 " (cutoff:3.500A) removed outlier: 6.515A pdb=" N GLN G 307 " --> pdb=" O ILE I 308 " (cutoff:3.500A) removed outlier: 7.711A pdb=" N TYR I 310 " --> pdb=" O GLN G 307 " (cutoff:3.500A) removed outlier: 6.561A pdb=" N VAL G 309 " --> pdb=" O TYR I 310 " (cutoff:3.500A) No H-bonds generated for sheet with id=AC2 Processing sheet with id=AC3, first strand: chain 'H' and resid 313 through 314 removed outlier: 6.881A pdb=" N VAL G 313 " --> pdb=" O ASP I 314 " (cutoff:3.500A) Processing sheet with id=AC4, first strand: chain 'H' and resid 319 through 322 removed outlier: 6.819A pdb=" N THR G 319 " --> pdb=" O SER I 320 " (cutoff:3.500A) removed outlier: 8.437A pdb=" N CYS I 322 " --> pdb=" O THR G 319 " (cutoff:3.500A) removed outlier: 6.624A pdb=" N LYS G 321 " --> pdb=" O CYS I 322 " (cutoff:3.500A) Processing sheet with id=AC5, first strand: chain 'H' and resid 328 through 329 removed outlier: 6.438A pdb=" N ILE G 328 " --> pdb=" O HIS I 329 " (cutoff:3.500A) Processing sheet with id=AC6, first strand: chain 'H' and resid 337 through 341 removed outlier: 6.646A pdb=" N VAL G 337 " --> pdb=" O GLU H 338 " (cutoff:3.500A) removed outlier: 8.235A pdb=" N LYS H 340 " --> pdb=" O VAL G 337 " (cutoff:3.500A) removed outlier: 6.408A pdb=" N VAL G 339 " --> pdb=" O LYS H 340 " (cutoff:3.500A) Processing sheet with id=AC7, first strand: chain 'H' and resid 345 through 346 removed outlier: 6.629A pdb=" N ASP G 345 " --> pdb=" O PHE I 346 " (cutoff:3.500A) Processing sheet with id=AC8, first strand: chain 'H' and resid 350 through 358 removed outlier: 6.278A pdb=" N VAL G 350 " --> pdb=" O GLN H 351 " (cutoff:3.500A) removed outlier: 8.162A pdb=" N LYS H 353 " --> pdb=" O VAL G 350 " (cutoff:3.500A) removed outlier: 6.807A pdb=" N SER G 352 " --> pdb=" O LYS H 353 " (cutoff:3.500A) removed outlier: 8.689A pdb=" N GLY H 355 " --> pdb=" O SER G 352 " (cutoff:3.500A) removed outlier: 6.394A pdb=" N ILE G 354 " --> pdb=" O GLY H 355 " (cutoff:3.500A) removed outlier: 7.299A pdb=" N LEU H 357 " --> pdb=" O ILE G 354 " (cutoff:3.500A) removed outlier: 7.363A pdb=" N SER G 356 " --> pdb=" O LEU H 357 " (cutoff:3.500A) removed outlier: 3.605A pdb=" N SER I 356 " --> pdb=" O GLY G 355 " (cutoff:3.500A) removed outlier: 7.047A pdb=" N LEU G 357 " --> pdb=" O SER I 356 " (cutoff:3.500A) removed outlier: 6.936A pdb=" N ASP I 358 " --> pdb=" O LEU G 357 " (cutoff:3.500A) Processing sheet with id=AC9, first strand: chain 'H' and resid 368 through 377 removed outlier: 6.608A pdb=" N LYS G 369 " --> pdb=" O LYS I 370 " (cutoff:3.500A) removed outlier: 7.395A pdb=" N GLU I 372 " --> pdb=" O LYS G 369 " (cutoff:3.500A) removed outlier: 6.241A pdb=" N ILE G 371 " --> pdb=" O GLU I 372 " (cutoff:3.500A) removed outlier: 7.821A pdb=" N HIS I 374 " --> pdb=" O ILE G 371 " (cutoff:3.500A) removed outlier: 6.374A pdb=" N THR G 373 " --> pdb=" O HIS I 374 " (cutoff:3.500A) removed outlier: 8.007A pdb=" N LEU I 376 " --> pdb=" O THR G 373 " (cutoff:3.500A) removed outlier: 6.559A pdb=" N LYS G 375 " --> pdb=" O LEU I 376 " (cutoff:3.500A) Processing sheet with id=AD1, first strand: chain 'K' and resid 306 through 310 Processing sheet with id=AD2, first strand: chain 'K' and resid 313 through 314 removed outlier: 6.783A pdb=" N VAL J 313 " --> pdb=" O ASP L 314 " (cutoff:3.500A) Processing sheet with id=AD3, first strand: chain 'K' and resid 319 through 322 removed outlier: 6.683A pdb=" N THR J 319 " --> pdb=" O SER L 320 " (cutoff:3.500A) removed outlier: 8.358A pdb=" N CYS L 322 " --> pdb=" O THR J 319 " (cutoff:3.500A) removed outlier: 6.644A pdb=" N LYS J 321 " --> pdb=" O CYS L 322 " (cutoff:3.500A) Processing sheet with id=AD4, first strand: chain 'K' and resid 328 through 329 removed outlier: 6.504A pdb=" N ILE J 328 " --> pdb=" O HIS L 329 " (cutoff:3.500A) Processing sheet with id=AD5, first strand: chain 'K' and resid 337 through 341 Processing sheet with id=AD6, first strand: chain 'K' and resid 345 through 346 removed outlier: 6.664A pdb=" N ASP J 345 " --> pdb=" O PHE L 346 " (cutoff:3.500A) Processing sheet with id=AD7, first strand: chain 'K' and resid 350 through 354 removed outlier: 6.416A pdb=" N VAL J 350 " --> pdb=" O GLN K 351 " (cutoff:3.500A) removed outlier: 8.487A pdb=" N LYS K 353 " --> pdb=" O VAL J 350 " (cutoff:3.500A) removed outlier: 6.804A pdb=" N SER J 352 " --> pdb=" O LYS K 353 " (cutoff:3.500A) Processing sheet with id=AD8, first strand: chain 'K' and resid 357 through 361 removed outlier: 6.312A pdb=" N ASP J 358 " --> pdb=" O ASN L 359 " (cutoff:3.500A) removed outlier: 7.933A pdb=" N THR L 361 " --> pdb=" O ASP J 358 " (cutoff:3.500A) removed outlier: 6.601A pdb=" N ILE J 360 " --> pdb=" O THR L 361 " (cutoff:3.500A) Processing sheet with id=AD9, first strand: chain 'K' and resid 368 through 371 removed outlier: 6.550A pdb=" N LYS J 369 " --> pdb=" O LYS L 370 " (cutoff:3.500A) Processing sheet with id=AE1, first strand: chain 'K' and resid 374 through 377 removed outlier: 6.476A pdb=" N HIS J 374 " --> pdb=" O LYS K 375 " (cutoff:3.500A) removed outlier: 8.156A pdb=" N THR K 377 " --> pdb=" O HIS J 374 " (cutoff:3.500A) removed outlier: 6.727A pdb=" N LEU J 376 " --> pdb=" O THR K 377 " (cutoff:3.500A) 113 hydrogen bonds defined for protein. 339 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: 1.79 Time building geometry restraints manager: 1.82 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.21 - 1.34: 1982 1.34 - 1.46: 867 1.46 - 1.58: 4132 1.58 - 1.70: 3 1.70 - 1.82: 12 Bond restraints: 6996 Sorted by residual: bond pdb=" CA GLU J 372 " pdb=" CB GLU J 372 " ideal model delta sigma weight residual 1.527 1.566 -0.039 7.60e-03 1.73e+04 2.63e+01 bond pdb=" N GLY L 355 " pdb=" CA GLY L 355 " ideal model delta sigma weight residual 1.442 1.468 -0.026 7.70e-03 1.69e+04 1.15e+01 bond pdb=" CA ILE K 371 " pdb=" CB ILE K 371 " ideal model delta sigma weight residual 1.538 1.582 -0.044 1.30e-02 5.92e+03 1.12e+01 bond pdb=" CZ ARG K 379 " pdb=" NH2 ARG K 379 " ideal model delta sigma weight residual 1.330 1.293 0.037 1.30e-02 5.92e+03 8.12e+00 bond pdb=" CZ ARG J 379 " pdb=" NH2 ARG J 379 " ideal model delta sigma weight residual 1.330 1.293 0.037 1.30e-02 5.92e+03 8.03e+00 ... (remaining 6991 not shown) Histogram of bond angle deviations from ideal: 0.00 - 3.92: 8895 3.92 - 7.84: 440 7.84 - 11.76: 11 11.76 - 15.68: 10 15.68 - 19.61: 4 Bond angle restraints: 9360 Sorted by residual: angle pdb=" N GLU B 372 " pdb=" CA GLU B 372 " pdb=" C GLU B 372 " ideal model delta sigma weight residual 110.44 125.38 -14.94 1.20e+00 6.94e-01 1.55e+02 angle pdb=" N GLU C 372 " pdb=" CA GLU C 372 " pdb=" C GLU C 372 " ideal model delta sigma weight residual 110.44 124.79 -14.35 1.20e+00 6.94e-01 1.43e+02 angle pdb=" N ASN F 327 " pdb=" CA ASN F 327 " pdb=" C ASN F 327 " ideal model delta sigma weight residual 110.35 126.12 -15.77 1.36e+00 5.41e-01 1.35e+02 angle pdb=" CA ILE J 371 " pdb=" CB ILE J 371 " pdb=" CG1 ILE J 371 " ideal model delta sigma weight residual 110.40 130.01 -19.61 1.70e+00 3.46e-01 1.33e+02 angle pdb=" N GLU A 372 " pdb=" CA GLU A 372 " pdb=" C GLU A 372 " ideal model delta sigma weight residual 110.88 124.29 -13.41 1.28e+00 6.10e-01 1.10e+02 ... (remaining 9355 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 10.61: 3493 10.61 - 21.23: 552 21.23 - 31.84: 169 31.84 - 42.46: 43 42.46 - 53.07: 15 Dihedral angle restraints: 4272 sinusoidal: 1788 harmonic: 2484 Sorted by residual: dihedral pdb=" C GLU L 372 " pdb=" N GLU L 372 " pdb=" CA GLU L 372 " pdb=" CB GLU L 372 " ideal model delta harmonic sigma weight residual -122.60 -151.85 29.25 0 2.50e+00 1.60e-01 1.37e+02 dihedral pdb=" C GLU B 372 " pdb=" N GLU B 372 " pdb=" CA GLU B 372 " pdb=" CB GLU B 372 " ideal model delta harmonic sigma weight residual -122.60 -151.00 28.40 0 2.50e+00 1.60e-01 1.29e+02 dihedral pdb=" C GLU C 372 " pdb=" N GLU C 372 " pdb=" CA GLU C 372 " pdb=" CB GLU C 372 " ideal model delta harmonic sigma weight residual -122.60 -150.98 28.38 0 2.50e+00 1.60e-01 1.29e+02 ... (remaining 4269 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.259: 1029 0.259 - 0.519: 14 0.519 - 0.778: 2 0.778 - 1.037: 2 1.037 - 1.297: 9 Chirality restraints: 1056 Sorted by residual: chirality pdb=" CA GLU L 372 " pdb=" N GLU L 372 " pdb=" C GLU L 372 " pdb=" CB GLU L 372 " both_signs ideal model delta sigma weight residual False 2.51 1.21 1.30 2.00e-01 2.50e+01 4.20e+01 chirality pdb=" CA ASN F 327 " pdb=" N ASN F 327 " pdb=" C ASN F 327 " pdb=" CB ASN F 327 " both_signs ideal model delta sigma weight residual False 2.51 1.26 1.25 2.00e-01 2.50e+01 3.92e+01 chirality pdb=" CA GLU B 372 " pdb=" N GLU B 372 " pdb=" C GLU B 372 " pdb=" CB GLU B 372 " both_signs ideal model delta sigma weight residual False 2.51 1.28 1.23 2.00e-01 2.50e+01 3.79e+01 ... (remaining 1053 not shown) Planarity restraints: 1188 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CA ASN D 359 " 0.024 2.00e-02 2.50e+03 4.56e-02 2.08e+01 pdb=" C ASN D 359 " -0.079 2.00e-02 2.50e+03 pdb=" O ASN D 359 " 0.029 2.00e-02 2.50e+03 pdb=" N ILE D 360 " 0.026 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA ASN F 359 " 0.022 2.00e-02 2.50e+03 4.33e-02 1.87e+01 pdb=" C ASN F 359 " -0.075 2.00e-02 2.50e+03 pdb=" O ASN F 359 " 0.028 2.00e-02 2.50e+03 pdb=" N ILE F 360 " 0.025 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA ASN E 359 " 0.022 2.00e-02 2.50e+03 4.30e-02 1.85e+01 pdb=" C ASN E 359 " -0.074 2.00e-02 2.50e+03 pdb=" O ASN E 359 " 0.027 2.00e-02 2.50e+03 pdb=" N ILE E 360 " 0.025 2.00e-02 2.50e+03 ... (remaining 1185 not shown) Histogram of nonbonded interaction distances: 2.51 - 2.99: 3200 2.99 - 3.47: 5386 3.47 - 3.94: 11041 3.94 - 4.42: 10462 4.42 - 4.90: 20856 Nonbonded interactions: 50945 Sorted by model distance: nonbonded pdb=" OD1 ASP E 314 " pdb=" OG SER E 316 " model vdw 2.510 3.040 nonbonded pdb=" OD1 ASP D 314 " pdb=" OG SER D 316 " model vdw 2.527 3.040 nonbonded pdb=" OD1 ASP K 314 " pdb=" OG SER K 316 " model vdw 2.538 3.040 nonbonded pdb=" OD1 ASP A 314 " pdb=" OG SER A 316 " model vdw 2.552 3.040 nonbonded pdb=" OD1 ASP J 314 " pdb=" OG SER J 316 " model vdw 2.570 3.040 ... (remaining 50940 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Time spend for trying shortcut: 0.01 Found NCS groups: ncs_group { reference = chain 'A' selection = chain 'B' selection = chain 'C' selection = chain 'D' selection = chain 'E' selection = chain 'F' selection = chain 'G' selection = chain 'H' selection = chain 'I' selection = chain 'J' selection = chain 'K' 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 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: 3.980 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: 0.000 Extract box with map and model: 0.310 Check model and map are aligned: 0.040 Set scattering table: 0.060 Process input model: 20.190 Find NCS groups from input model: 0.260 Set up NCS constraints: 0.030 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.000 Load rotamer database and sin/cos tables:3.100 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 27.970 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6904 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 : 0.012 0.058 6996 Z= 0.770 Angle : 2.043 19.606 9360 Z= 1.314 Chirality : 0.155 1.297 1056 Planarity : 0.010 0.068 1188 Dihedral : 11.594 53.069 2688 Min Nonbonded Distance : 2.510 Molprobity Statistics. All-atom Clashscore : 0.21 Ramachandran Plot: Outliers : 0.00 % Allowed : 9.93 % Favored : 90.07 % Rotamer: Outliers : 0.00 % Allowed : 5.30 % Favored : 94.70 % Cbeta Deviations : 1.52 % 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: -2.24 (0.25), residues: 876 helix: None (None), residues: 0 sheet: None (None), residues: 0 loop : -1.70 (0.19), residues: 876 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.011 0.003 HIS G 329 PHE 0.034 0.009 PHE E 346 TYR 0.042 0.010 TYR B 310 ARG 0.004 0.001 ARG L 349 Details of bonding type rmsd hydrogen bonds : bond 0.12305 ( 113) hydrogen bonds : angle 8.02264 ( 339) covalent geometry : bond 0.01205 ( 6996) covalent geometry : angle 2.04255 ( 9360) *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1752 Ramachandran restraints generated. 876 Oldfield, 0 Emsley, 876 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1752 Ramachandran restraints generated. 876 Oldfield, 0 Emsley, 876 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 232 residues out of total 792 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 232 time to evaluate : 0.769 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: H 349 ARG cc_start: 0.7128 (ttm170) cc_final: 0.6422 (mmp-170) REVERT: K 349 ARG cc_start: 0.8266 (ttm170) cc_final: 0.6673 (mmp-170) outliers start: 0 outliers final: 0 residues processed: 232 average time/residue: 0.3162 time to fit residues: 87.6950 Evaluate side-chains 159 residues out of total 792 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 159 time to evaluate : 0.761 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 84 random chunks: chunk 70 optimal weight: 5.9990 chunk 63 optimal weight: 0.8980 chunk 35 optimal weight: 3.9990 chunk 21 optimal weight: 3.9990 chunk 42 optimal weight: 5.9990 chunk 34 optimal weight: 7.9990 chunk 65 optimal weight: 1.9990 chunk 25 optimal weight: 1.9990 chunk 40 optimal weight: 3.9990 chunk 49 optimal weight: 8.9990 chunk 76 optimal weight: 7.9990 overall best weight: 2.5788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 329 HIS A 330 HIS C 330 HIS C 368 ASN D 327 ASN E 327 ASN F 327 ASN H 307 GLN H 336 GLN I 336 GLN L 327 ASN Total number of N/Q/H flips: 11 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4854 r_free = 0.4854 target = 0.238099 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 50)----------------| | r_work = 0.4327 r_free = 0.4327 target = 0.165634 restraints weight = 7281.785| |-----------------------------------------------------------------------------| r_work (start): 0.4287 rms_B_bonded: 1.83 r_work: 0.4193 rms_B_bonded: 1.96 restraints_weight: 0.5000 r_work: 0.4096 rms_B_bonded: 3.36 restraints_weight: 0.2500 r_work (final): 0.4096 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8089 moved from start: 0.3458 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.029 6996 Z= 0.150 Angle : 0.665 7.611 9360 Z= 0.341 Chirality : 0.049 0.170 1056 Planarity : 0.004 0.036 1188 Dihedral : 5.687 17.961 924 Min Nonbonded Distance : 2.608 Molprobity Statistics. All-atom Clashscore : 4.13 Ramachandran Plot: Outliers : 0.00 % Allowed : 8.56 % Favored : 91.44 % Rotamer: Outliers : 2.40 % Allowed : 11.11 % Favored : 86.49 % 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: -2.15 (0.25), residues: 876 helix: None (None), residues: 0 sheet: None (None), residues: 0 loop : -1.63 (0.19), residues: 876 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.004 0.001 HIS D 374 PHE 0.008 0.001 PHE H 346 TYR 0.008 0.001 TYR G 310 ARG 0.002 0.000 ARG L 349 Details of bonding type rmsd hydrogen bonds : bond 0.02409 ( 113) hydrogen bonds : angle 6.29463 ( 339) covalent geometry : bond 0.00349 ( 6996) covalent geometry : angle 0.66539 ( 9360) *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1752 Ramachandran restraints generated. 876 Oldfield, 0 Emsley, 876 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1752 Ramachandran restraints generated. 876 Oldfield, 0 Emsley, 876 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 194 residues out of total 792 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 19 poor density : 175 time to evaluate : 0.871 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 321 LYS cc_start: 0.4299 (mttt) cc_final: 0.4022 (tttp) REVERT: C 321 LYS cc_start: 0.5602 (mttt) cc_final: 0.4682 (tmtt) REVERT: D 311 LYS cc_start: 0.8647 (ttmt) cc_final: 0.8239 (mmtt) REVERT: D 325 LEU cc_start: 0.8377 (tt) cc_final: 0.8150 (mp) REVERT: F 325 LEU cc_start: 0.8315 (OUTLIER) cc_final: 0.8054 (mp) REVERT: G 340 LYS cc_start: 0.7748 (ptmt) cc_final: 0.7188 (mttt) REVERT: G 371 ILE cc_start: 0.8531 (mm) cc_final: 0.8324 (mm) REVERT: H 349 ARG cc_start: 0.6754 (ttm170) cc_final: 0.5464 (mmp-170) REVERT: H 369 LYS cc_start: 0.5523 (tptt) cc_final: 0.4551 (ttmm) REVERT: I 349 ARG cc_start: 0.7027 (ttm170) cc_final: 0.5588 (ptt-90) REVERT: J 357 LEU cc_start: 0.9032 (tt) cc_final: 0.8822 (tp) REVERT: K 340 LYS cc_start: 0.7892 (mttm) cc_final: 0.7531 (mptt) REVERT: K 372 GLU cc_start: 0.8396 (tm-30) cc_final: 0.8164 (tm-30) REVERT: L 340 LYS cc_start: 0.8522 (tttt) cc_final: 0.8300 (mttp) REVERT: L 349 ARG cc_start: 0.8280 (ttm-80) cc_final: 0.7914 (mtp85) outliers start: 19 outliers final: 8 residues processed: 185 average time/residue: 0.2619 time to fit residues: 59.9198 Evaluate side-chains 164 residues out of total 792 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 9 poor density : 155 time to evaluate : 0.757 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain D residue 324 SER Chi-restraints excluded: chain D residue 373 THR Chi-restraints excluded: chain E residue 373 THR Chi-restraints excluded: chain F residue 325 LEU Chi-restraints excluded: chain F residue 373 THR Chi-restraints excluded: chain H residue 354 ILE Chi-restraints excluded: chain H residue 373 THR Chi-restraints excluded: chain I residue 337 VAL Chi-restraints excluded: chain L residue 324 SER Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 84 random chunks: chunk 74 optimal weight: 8.9990 chunk 3 optimal weight: 20.0000 chunk 64 optimal weight: 2.9990 chunk 73 optimal weight: 8.9990 chunk 52 optimal weight: 20.0000 chunk 16 optimal weight: 6.9990 chunk 0 optimal weight: 30.0000 chunk 7 optimal weight: 40.0000 chunk 69 optimal weight: 9.9990 chunk 53 optimal weight: 7.9990 chunk 76 optimal weight: 0.2980 overall best weight: 5.4588 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 330 HIS C 359 ASN D 327 ASN E 359 ASN F 327 ASN G 307 GLN H 307 GLN K 327 ASN L 307 GLN Total number of N/Q/H flips: 9 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4758 r_free = 0.4758 target = 0.233528 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 44)----------------| | r_work = 0.4222 r_free = 0.4222 target = 0.159316 restraints weight = 7589.738| |-----------------------------------------------------------------------------| r_work (start): 0.4186 rms_B_bonded: 1.85 r_work: 0.4088 rms_B_bonded: 1.97 restraints_weight: 0.5000 r_work: 0.3991 rms_B_bonded: 3.30 restraints_weight: 0.2500 r_work (final): 0.3991 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8204 moved from start: 0.4433 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.039 6996 Z= 0.248 Angle : 0.743 7.239 9360 Z= 0.386 Chirality : 0.053 0.188 1056 Planarity : 0.005 0.047 1188 Dihedral : 5.802 19.900 924 Min Nonbonded Distance : 2.560 Molprobity Statistics. All-atom Clashscore : 5.19 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.96 % Favored : 93.04 % Rotamer: Outliers : 3.54 % Allowed : 14.52 % Favored : 81.94 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (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: -2.31 (0.25), residues: 876 helix: None (None), residues: 0 sheet: None (None), residues: 0 loop : -1.75 (0.19), residues: 876 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.006 0.001 HIS A 374 PHE 0.010 0.002 PHE K 346 TYR 0.012 0.002 TYR H 310 ARG 0.003 0.001 ARG B 349 Details of bonding type rmsd hydrogen bonds : bond 0.03011 ( 113) hydrogen bonds : angle 6.31303 ( 339) covalent geometry : bond 0.00592 ( 6996) covalent geometry : angle 0.74299 ( 9360) *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1752 Ramachandran restraints generated. 876 Oldfield, 0 Emsley, 876 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1752 Ramachandran restraints generated. 876 Oldfield, 0 Emsley, 876 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 199 residues out of total 792 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 28 poor density : 171 time to evaluate : 0.754 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 321 LYS cc_start: 0.4991 (mttt) cc_final: 0.4741 (tmtt) REVERT: B 328 ILE cc_start: 0.5151 (OUTLIER) cc_final: 0.4534 (mt) REVERT: E 311 LYS cc_start: 0.6263 (mmtm) cc_final: 0.4731 (mttm) REVERT: G 325 LEU cc_start: 0.6887 (mt) cc_final: 0.6681 (mt) REVERT: G 340 LYS cc_start: 0.7972 (ptmt) cc_final: 0.7542 (mttt) REVERT: H 317 LYS cc_start: 0.6950 (tttt) cc_final: 0.6246 (tppt) REVERT: H 328 ILE cc_start: 0.6612 (mm) cc_final: 0.6360 (mt) REVERT: H 349 ARG cc_start: 0.6958 (ttm170) cc_final: 0.5643 (mmp-170) REVERT: H 369 LYS cc_start: 0.5812 (tptt) cc_final: 0.4625 (ttmm) REVERT: I 349 ARG cc_start: 0.6898 (ttm170) cc_final: 0.5467 (ptt-90) REVERT: K 349 ARG cc_start: 0.8012 (ttm-80) cc_final: 0.6694 (mmp-170) REVERT: L 349 ARG cc_start: 0.8331 (ttm-80) cc_final: 0.7990 (mtp85) outliers start: 28 outliers final: 21 residues processed: 183 average time/residue: 0.2376 time to fit residues: 54.2294 Evaluate side-chains 179 residues out of total 792 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 22 poor density : 157 time to evaluate : 0.842 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 319 THR Chi-restraints excluded: chain B residue 328 ILE Chi-restraints excluded: chain D residue 324 SER Chi-restraints excluded: chain D residue 373 THR Chi-restraints excluded: chain E residue 373 THR Chi-restraints excluded: chain F residue 325 LEU Chi-restraints excluded: chain F residue 373 THR Chi-restraints excluded: chain G residue 339 VAL Chi-restraints excluded: chain G residue 371 ILE Chi-restraints excluded: chain H residue 373 THR Chi-restraints excluded: chain I residue 325 LEU Chi-restraints excluded: chain I residue 337 VAL Chi-restraints excluded: chain I residue 340 LYS Chi-restraints excluded: chain I residue 354 ILE Chi-restraints excluded: chain I residue 356 SER Chi-restraints excluded: chain J residue 324 SER Chi-restraints excluded: chain J residue 325 LEU Chi-restraints excluded: chain K residue 325 LEU Chi-restraints excluded: chain L residue 317 LYS Chi-restraints excluded: chain L residue 324 SER Chi-restraints excluded: chain L residue 356 SER Chi-restraints excluded: chain L residue 357 LEU Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 84 random chunks: chunk 4 optimal weight: 0.9990 chunk 81 optimal weight: 4.9990 chunk 57 optimal weight: 10.0000 chunk 52 optimal weight: 30.0000 chunk 25 optimal weight: 2.9990 chunk 49 optimal weight: 20.0000 chunk 19 optimal weight: 10.0000 chunk 33 optimal weight: 6.9990 chunk 75 optimal weight: 0.9990 chunk 80 optimal weight: 6.9990 chunk 64 optimal weight: 9.9990 overall best weight: 3.3990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: H 307 GLN L 307 GLN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4801 r_free = 0.4801 target = 0.225690 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 54)----------------| | r_work = 0.4238 r_free = 0.4238 target = 0.153469 restraints weight = 7372.305| |-----------------------------------------------------------------------------| r_work (start): 0.4246 rms_B_bonded: 1.80 r_work: 0.4156 rms_B_bonded: 1.90 restraints_weight: 0.5000 r_work: 0.4060 rms_B_bonded: 3.22 restraints_weight: 0.2500 r_work (final): 0.4060 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8174 moved from start: 0.4955 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.030 6996 Z= 0.164 Angle : 0.627 5.776 9360 Z= 0.323 Chirality : 0.049 0.210 1056 Planarity : 0.004 0.041 1188 Dihedral : 5.164 16.301 924 Min Nonbonded Distance : 2.524 Molprobity Statistics. All-atom Clashscore : 4.91 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.28 % Favored : 93.72 % Rotamer: Outliers : 3.03 % Allowed : 16.41 % Favored : 80.56 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (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: -2.38 (0.25), residues: 876 helix: None (None), residues: 0 sheet: None (None), residues: 0 loop : -1.81 (0.19), residues: 876 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.003 0.001 HIS D 374 PHE 0.005 0.001 PHE D 378 TYR 0.009 0.001 TYR G 310 ARG 0.002 0.000 ARG E 349 Details of bonding type rmsd hydrogen bonds : bond 0.02380 ( 113) hydrogen bonds : angle 5.96346 ( 339) covalent geometry : bond 0.00387 ( 6996) covalent geometry : angle 0.62707 ( 9360) *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1752 Ramachandran restraints generated. 876 Oldfield, 0 Emsley, 876 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1752 Ramachandran restraints generated. 876 Oldfield, 0 Emsley, 876 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 185 residues out of total 792 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 24 poor density : 161 time to evaluate : 0.842 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: B 328 ILE cc_start: 0.5176 (pt) cc_final: 0.4840 (mt) REVERT: D 372 GLU cc_start: 0.8252 (tt0) cc_final: 0.7977 (tt0) REVERT: E 311 LYS cc_start: 0.6142 (mmtm) cc_final: 0.5253 (ptmt) REVERT: G 325 LEU cc_start: 0.6604 (mt) cc_final: 0.6371 (mt) REVERT: G 340 LYS cc_start: 0.7919 (ptmt) cc_final: 0.7451 (mttt) REVERT: H 317 LYS cc_start: 0.6982 (tttt) cc_final: 0.6294 (tppt) REVERT: H 328 ILE cc_start: 0.6609 (mm) cc_final: 0.6332 (mt) REVERT: H 347 LYS cc_start: 0.7547 (tttt) cc_final: 0.7150 (mmtm) REVERT: H 349 ARG cc_start: 0.7035 (ttm170) cc_final: 0.5632 (mmp-170) REVERT: I 336 GLN cc_start: 0.7382 (OUTLIER) cc_final: 0.6933 (tt0) REVERT: I 349 ARG cc_start: 0.6953 (ttm170) cc_final: 0.5417 (ptt-90) REVERT: K 349 ARG cc_start: 0.8001 (ttm170) cc_final: 0.6790 (mmp-170) REVERT: K 372 GLU cc_start: 0.8478 (OUTLIER) cc_final: 0.7101 (tm-30) REVERT: L 340 LYS cc_start: 0.8621 (tttt) cc_final: 0.8377 (mttp) REVERT: L 349 ARG cc_start: 0.8222 (ttm-80) cc_final: 0.7959 (mtp85) outliers start: 24 outliers final: 18 residues processed: 170 average time/residue: 0.2463 time to fit residues: 52.0822 Evaluate side-chains 169 residues out of total 792 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 20 poor density : 149 time to evaluate : 0.753 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 328 ILE Chi-restraints excluded: chain A residue 360 ILE Chi-restraints excluded: chain D residue 324 SER Chi-restraints excluded: chain D residue 325 LEU Chi-restraints excluded: chain E residue 373 THR Chi-restraints excluded: chain F residue 325 LEU Chi-restraints excluded: chain F residue 373 THR Chi-restraints excluded: chain G residue 339 VAL Chi-restraints excluded: chain G residue 356 SER Chi-restraints excluded: chain H residue 373 THR Chi-restraints excluded: chain I residue 325 LEU Chi-restraints excluded: chain I residue 336 GLN Chi-restraints excluded: chain I residue 337 VAL Chi-restraints excluded: chain I residue 339 VAL Chi-restraints excluded: chain I residue 356 SER Chi-restraints excluded: chain J residue 324 SER Chi-restraints excluded: chain K residue 325 LEU Chi-restraints excluded: chain K residue 372 GLU Chi-restraints excluded: chain L residue 324 SER Chi-restraints excluded: chain L residue 356 SER Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 84 random chunks: chunk 35 optimal weight: 4.9990 chunk 39 optimal weight: 6.9990 chunk 64 optimal weight: 10.0000 chunk 3 optimal weight: 5.9990 chunk 77 optimal weight: 2.9990 chunk 72 optimal weight: 6.9990 chunk 68 optimal weight: 10.0000 chunk 65 optimal weight: 0.9990 chunk 38 optimal weight: 5.9990 chunk 48 optimal weight: 30.0000 chunk 70 optimal weight: 3.9990 overall best weight: 3.7990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: H 307 GLN L 307 GLN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4783 r_free = 0.4783 target = 0.222106 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 48)----------------| | r_work = 0.4219 r_free = 0.4219 target = 0.149175 restraints weight = 7260.490| |-----------------------------------------------------------------------------| r_work (start): 0.4215 rms_B_bonded: 1.71 r_work: 0.4117 rms_B_bonded: 1.86 restraints_weight: 0.5000 r_work: 0.4022 rms_B_bonded: 3.15 restraints_weight: 0.2500 r_work (final): 0.4022 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8197 moved from start: 0.5352 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.032 6996 Z= 0.181 Angle : 0.637 8.555 9360 Z= 0.324 Chirality : 0.049 0.185 1056 Planarity : 0.004 0.040 1188 Dihedral : 5.109 15.456 924 Min Nonbonded Distance : 2.524 Molprobity Statistics. All-atom Clashscore : 6.05 Ramachandran Plot: Outliers : 0.00 % Allowed : 7.31 % Favored : 92.69 % Rotamer: Outliers : 4.17 % Allowed : 16.41 % Favored : 79.42 % 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: -2.43 (0.25), residues: 876 helix: None (None), residues: 0 sheet: None (None), residues: 0 loop : -1.85 (0.19), residues: 876 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.004 0.001 HIS F 374 PHE 0.006 0.001 PHE K 346 TYR 0.012 0.002 TYR D 310 ARG 0.002 0.000 ARG I 349 Details of bonding type rmsd hydrogen bonds : bond 0.02309 ( 113) hydrogen bonds : angle 5.88889 ( 339) covalent geometry : bond 0.00427 ( 6996) covalent geometry : angle 0.63708 ( 9360) *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1752 Ramachandran restraints generated. 876 Oldfield, 0 Emsley, 876 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1752 Ramachandran restraints generated. 876 Oldfield, 0 Emsley, 876 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 191 residues out of total 792 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 33 poor density : 158 time to evaluate : 0.835 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: B 328 ILE cc_start: 0.5427 (pt) cc_final: 0.5045 (mt) REVERT: D 372 GLU cc_start: 0.8297 (tt0) cc_final: 0.8012 (tt0) REVERT: F 372 GLU cc_start: 0.8363 (OUTLIER) cc_final: 0.7929 (tt0) REVERT: G 338 GLU cc_start: 0.8030 (mt-10) cc_final: 0.7535 (mm-30) REVERT: G 340 LYS cc_start: 0.7883 (ptmt) cc_final: 0.7478 (mttt) REVERT: G 347 LYS cc_start: 0.7085 (tttt) cc_final: 0.6883 (mmtp) REVERT: H 317 LYS cc_start: 0.7165 (tttt) cc_final: 0.6386 (tppt) REVERT: H 328 ILE cc_start: 0.6619 (mm) cc_final: 0.6349 (mt) REVERT: H 347 LYS cc_start: 0.7540 (tttt) cc_final: 0.6946 (mmtp) REVERT: H 349 ARG cc_start: 0.6968 (ttm170) cc_final: 0.5558 (mmp-170) REVERT: H 370 LYS cc_start: 0.6064 (ttpt) cc_final: 0.5619 (tmtt) REVERT: I 336 GLN cc_start: 0.7361 (OUTLIER) cc_final: 0.6976 (tt0) REVERT: I 349 ARG cc_start: 0.6587 (ttm170) cc_final: 0.5274 (ptt-90) REVERT: K 311 LYS cc_start: 0.8712 (ttpt) cc_final: 0.8042 (mmtt) REVERT: K 340 LYS cc_start: 0.8227 (mptt) cc_final: 0.7949 (mptt) REVERT: K 349 ARG cc_start: 0.8053 (ttm170) cc_final: 0.6768 (mmp-170) REVERT: K 372 GLU cc_start: 0.8473 (OUTLIER) cc_final: 0.7128 (tm-30) REVERT: L 340 LYS cc_start: 0.8693 (tttt) cc_final: 0.8424 (mttp) REVERT: L 349 ARG cc_start: 0.8123 (ttm-80) cc_final: 0.7908 (mtp85) outliers start: 33 outliers final: 22 residues processed: 171 average time/residue: 0.2502 time to fit residues: 53.1721 Evaluate side-chains 183 residues out of total 792 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 25 poor density : 158 time to evaluate : 0.758 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 328 ILE Chi-restraints excluded: chain A residue 360 ILE Chi-restraints excluded: chain B residue 319 THR Chi-restraints excluded: chain D residue 324 SER Chi-restraints excluded: chain D residue 325 LEU Chi-restraints excluded: chain E residue 373 THR Chi-restraints excluded: chain F residue 325 LEU Chi-restraints excluded: chain F residue 372 GLU Chi-restraints excluded: chain F residue 373 THR Chi-restraints excluded: chain G residue 339 VAL Chi-restraints excluded: chain G residue 356 SER Chi-restraints excluded: chain G residue 371 ILE Chi-restraints excluded: chain H residue 371 ILE Chi-restraints excluded: chain H residue 373 THR Chi-restraints excluded: chain I residue 325 LEU Chi-restraints excluded: chain I residue 336 GLN Chi-restraints excluded: chain I residue 337 VAL Chi-restraints excluded: chain I residue 339 VAL Chi-restraints excluded: chain I residue 356 SER Chi-restraints excluded: chain J residue 324 SER Chi-restraints excluded: chain J residue 325 LEU Chi-restraints excluded: chain K residue 325 LEU Chi-restraints excluded: chain K residue 372 GLU Chi-restraints excluded: chain L residue 324 SER Chi-restraints excluded: chain L residue 356 SER Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 84 random chunks: chunk 23 optimal weight: 9.9990 chunk 70 optimal weight: 7.9990 chunk 49 optimal weight: 30.0000 chunk 30 optimal weight: 0.8980 chunk 54 optimal weight: 40.0000 chunk 11 optimal weight: 0.4980 chunk 53 optimal weight: 6.9990 chunk 46 optimal weight: 9.9990 chunk 10 optimal weight: 0.2980 chunk 66 optimal weight: 9.9990 chunk 50 optimal weight: 20.0000 overall best weight: 3.3384 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: J 307 GLN L 307 GLN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4810 r_free = 0.4810 target = 0.225850 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 49)----------------| | r_work = 0.4245 r_free = 0.4245 target = 0.154201 restraints weight = 7219.662| |-----------------------------------------------------------------------------| r_work (start): 0.4248 rms_B_bonded: 1.76 r_work: 0.4150 rms_B_bonded: 1.89 restraints_weight: 0.5000 r_work: 0.4054 rms_B_bonded: 3.18 restraints_weight: 0.2500 r_work (final): 0.4054 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8168 moved from start: 0.5663 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.035 6996 Z= 0.163 Angle : 0.617 6.848 9360 Z= 0.314 Chirality : 0.048 0.151 1056 Planarity : 0.004 0.038 1188 Dihedral : 4.916 15.629 924 Min Nonbonded Distance : 2.459 Molprobity Statistics. All-atom Clashscore : 6.69 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.28 % Favored : 93.72 % Rotamer: Outliers : 3.79 % Allowed : 16.54 % Favored : 79.67 % 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: -2.46 (0.25), residues: 876 helix: None (None), residues: 0 sheet: None (None), residues: 0 loop : -1.87 (0.19), residues: 876 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.004 0.001 HIS A 374 PHE 0.005 0.001 PHE D 378 TYR 0.010 0.001 TYR D 310 ARG 0.003 0.000 ARG E 349 Details of bonding type rmsd hydrogen bonds : bond 0.02258 ( 113) hydrogen bonds : angle 5.76098 ( 339) covalent geometry : bond 0.00382 ( 6996) covalent geometry : angle 0.61688 ( 9360) *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1752 Ramachandran restraints generated. 876 Oldfield, 0 Emsley, 876 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1752 Ramachandran restraints generated. 876 Oldfield, 0 Emsley, 876 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 198 residues out of total 792 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 30 poor density : 168 time to evaluate : 0.767 Fit side-chains REVERT: A 369 LYS cc_start: 0.7951 (mttt) cc_final: 0.7657 (mmtt) REVERT: C 375 LYS cc_start: 0.7224 (tttt) cc_final: 0.6681 (tmmt) REVERT: D 311 LYS cc_start: 0.8807 (ptmt) cc_final: 0.8462 (pttt) REVERT: D 353 LYS cc_start: 0.8274 (OUTLIER) cc_final: 0.8022 (tttm) REVERT: D 372 GLU cc_start: 0.8256 (tt0) cc_final: 0.7956 (tt0) REVERT: E 311 LYS cc_start: 0.5804 (mmtm) cc_final: 0.4389 (pttp) REVERT: F 325 LEU cc_start: 0.8561 (OUTLIER) cc_final: 0.8147 (mt) REVERT: F 372 GLU cc_start: 0.8309 (OUTLIER) cc_final: 0.7848 (tt0) REVERT: G 338 GLU cc_start: 0.7986 (mt-10) cc_final: 0.7540 (mm-30) REVERT: G 340 LYS cc_start: 0.7826 (ptmt) cc_final: 0.7449 (mttt) REVERT: H 317 LYS cc_start: 0.7296 (tttt) cc_final: 0.6488 (tppt) REVERT: H 328 ILE cc_start: 0.6624 (mm) cc_final: 0.6350 (mt) REVERT: H 347 LYS cc_start: 0.7497 (tttt) cc_final: 0.6907 (mmtp) REVERT: H 349 ARG cc_start: 0.6984 (ttm170) cc_final: 0.5477 (mmp-170) REVERT: I 336 GLN cc_start: 0.7305 (OUTLIER) cc_final: 0.6914 (tt0) REVERT: I 349 ARG cc_start: 0.6512 (ttm170) cc_final: 0.5286 (ptt-90) REVERT: K 340 LYS cc_start: 0.8219 (mptt) cc_final: 0.7882 (mptt) REVERT: K 349 ARG cc_start: 0.8032 (ttm170) cc_final: 0.6802 (mmp-170) REVERT: K 372 GLU cc_start: 0.8479 (OUTLIER) cc_final: 0.7104 (tm-30) REVERT: L 340 LYS cc_start: 0.8665 (tttt) cc_final: 0.8366 (mttp) outliers start: 30 outliers final: 18 residues processed: 179 average time/residue: 0.2998 time to fit residues: 67.4547 Evaluate side-chains 182 residues out of total 792 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 23 poor density : 159 time to evaluate : 0.906 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 360 ILE Chi-restraints excluded: chain B residue 319 THR Chi-restraints excluded: chain D residue 324 SER Chi-restraints excluded: chain D residue 325 LEU Chi-restraints excluded: chain D residue 353 LYS Chi-restraints excluded: chain E residue 327 ASN Chi-restraints excluded: chain E residue 373 THR Chi-restraints excluded: chain F residue 325 LEU Chi-restraints excluded: chain F residue 372 GLU Chi-restraints excluded: chain F residue 373 THR Chi-restraints excluded: chain G residue 339 VAL Chi-restraints excluded: chain G residue 356 SER Chi-restraints excluded: chain H residue 371 ILE Chi-restraints excluded: chain H residue 373 THR Chi-restraints excluded: chain I residue 325 LEU Chi-restraints excluded: chain I residue 336 GLN Chi-restraints excluded: chain I residue 337 VAL Chi-restraints excluded: chain I residue 356 SER Chi-restraints excluded: chain I residue 373 THR Chi-restraints excluded: chain J residue 324 SER Chi-restraints excluded: chain K residue 325 LEU Chi-restraints excluded: chain K residue 372 GLU Chi-restraints excluded: chain L residue 356 SER Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 84 random chunks: chunk 48 optimal weight: 30.0000 chunk 24 optimal weight: 9.9990 chunk 62 optimal weight: 9.9990 chunk 11 optimal weight: 6.9990 chunk 54 optimal weight: 9.9990 chunk 78 optimal weight: 2.9990 chunk 13 optimal weight: 50.0000 chunk 51 optimal weight: 20.0000 chunk 70 optimal weight: 0.9990 chunk 44 optimal weight: 5.9990 chunk 33 optimal weight: 5.9990 overall best weight: 4.5990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 307 GLN H 307 GLN ** I 368 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 307 GLN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4793 r_free = 0.4793 target = 0.222482 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 44)----------------| | r_work = 0.4209 r_free = 0.4209 target = 0.150324 restraints weight = 7137.240| |-----------------------------------------------------------------------------| r_work (start): 0.4204 rms_B_bonded: 1.73 r_work: 0.4104 rms_B_bonded: 1.85 restraints_weight: 0.5000 r_work: 0.4007 rms_B_bonded: 3.13 restraints_weight: 0.2500 r_work (final): 0.4007 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8199 moved from start: 0.6013 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.035 6996 Z= 0.214 Angle : 0.682 6.729 9360 Z= 0.348 Chirality : 0.050 0.154 1056 Planarity : 0.004 0.041 1188 Dihedral : 5.240 16.324 924 Min Nonbonded Distance : 2.432 Molprobity Statistics. All-atom Clashscore : 7.26 Ramachandran Plot: Outliers : 0.00 % Allowed : 7.88 % Favored : 92.12 % Rotamer: Outliers : 3.54 % Allowed : 17.30 % Favored : 79.17 % 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: -2.56 (0.25), residues: 876 helix: None (None), residues: 0 sheet: None (None), residues: 0 loop : -1.94 (0.19), residues: 876 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.004 0.001 HIS A 374 PHE 0.007 0.001 PHE K 346 TYR 0.011 0.002 TYR E 310 ARG 0.004 0.001 ARG J 349 Details of bonding type rmsd hydrogen bonds : bond 0.02524 ( 113) hydrogen bonds : angle 5.98037 ( 339) covalent geometry : bond 0.00507 ( 6996) covalent geometry : angle 0.68166 ( 9360) *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1752 Ramachandran restraints generated. 876 Oldfield, 0 Emsley, 876 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1752 Ramachandran restraints generated. 876 Oldfield, 0 Emsley, 876 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 194 residues out of total 792 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 28 poor density : 166 time to evaluate : 1.227 Fit side-chains revert: symmetry clash REVERT: A 369 LYS cc_start: 0.8000 (mttt) cc_final: 0.7720 (mmmt) REVERT: C 311 LYS cc_start: 0.8039 (tttt) cc_final: 0.7502 (ptpp) REVERT: C 325 LEU cc_start: 0.3348 (pt) cc_final: 0.2796 (tp) REVERT: C 375 LYS cc_start: 0.6997 (tttt) cc_final: 0.6428 (tmmt) REVERT: E 311 LYS cc_start: 0.5892 (mmtm) cc_final: 0.4100 (pttt) REVERT: H 317 LYS cc_start: 0.7440 (tttt) cc_final: 0.6591 (tppt) REVERT: H 328 ILE cc_start: 0.6691 (mm) cc_final: 0.6389 (mt) REVERT: H 347 LYS cc_start: 0.7489 (tttt) cc_final: 0.6952 (mmtp) REVERT: H 349 ARG cc_start: 0.6990 (ttm170) cc_final: 0.5465 (mmp-170) REVERT: I 336 GLN cc_start: 0.7278 (OUTLIER) cc_final: 0.6865 (tt0) REVERT: I 349 ARG cc_start: 0.6822 (ttm170) cc_final: 0.5478 (ptt-90) REVERT: K 372 GLU cc_start: 0.8559 (OUTLIER) cc_final: 0.7239 (tm-30) REVERT: L 340 LYS cc_start: 0.8694 (tttt) cc_final: 0.8388 (mttp) outliers start: 28 outliers final: 23 residues processed: 177 average time/residue: 0.3549 time to fit residues: 79.2434 Evaluate side-chains 187 residues out of total 792 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 25 poor density : 162 time to evaluate : 1.433 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 328 ILE Chi-restraints excluded: chain A residue 360 ILE Chi-restraints excluded: chain B residue 319 THR Chi-restraints excluded: chain C residue 307 GLN Chi-restraints excluded: chain C residue 328 ILE Chi-restraints excluded: chain D residue 324 SER Chi-restraints excluded: chain D residue 325 LEU Chi-restraints excluded: chain E residue 327 ASN Chi-restraints excluded: chain E residue 373 THR Chi-restraints excluded: chain F residue 325 LEU Chi-restraints excluded: chain F residue 373 THR Chi-restraints excluded: chain G residue 339 VAL Chi-restraints excluded: chain H residue 360 ILE Chi-restraints excluded: chain H residue 373 THR Chi-restraints excluded: chain I residue 325 LEU Chi-restraints excluded: chain I residue 336 GLN Chi-restraints excluded: chain I residue 337 VAL Chi-restraints excluded: chain I residue 339 VAL Chi-restraints excluded: chain I residue 356 SER Chi-restraints excluded: chain I residue 373 THR Chi-restraints excluded: chain J residue 324 SER Chi-restraints excluded: chain J residue 325 LEU Chi-restraints excluded: chain K residue 325 LEU Chi-restraints excluded: chain K residue 372 GLU Chi-restraints excluded: chain L residue 356 SER Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 84 random chunks: chunk 82 optimal weight: 2.9990 chunk 52 optimal weight: 20.0000 chunk 73 optimal weight: 6.9990 chunk 14 optimal weight: 10.0000 chunk 74 optimal weight: 8.9990 chunk 56 optimal weight: 5.9990 chunk 19 optimal weight: 30.0000 chunk 22 optimal weight: 9.9990 chunk 4 optimal weight: 6.9990 chunk 6 optimal weight: 8.9990 chunk 17 optimal weight: 9.9990 overall best weight: 6.3990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 327 ASN B 359 ASN ** C 307 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 374 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 368 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 329 HIS L 307 GLN Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4784 r_free = 0.4784 target = 0.221124 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 44)----------------| | r_work = 0.4195 r_free = 0.4195 target = 0.149261 restraints weight = 7234.009| |-----------------------------------------------------------------------------| r_work (start): 0.4168 rms_B_bonded: 1.75 r_work: 0.4064 rms_B_bonded: 1.89 restraints_weight: 0.5000 r_work: 0.3968 rms_B_bonded: 3.18 restraints_weight: 0.2500 r_work (final): 0.3968 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8240 moved from start: 0.6277 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.043 6996 Z= 0.279 Angle : 0.744 7.608 9360 Z= 0.384 Chirality : 0.052 0.167 1056 Planarity : 0.005 0.044 1188 Dihedral : 5.433 18.148 924 Min Nonbonded Distance : 2.478 Molprobity Statistics. All-atom Clashscore : 7.90 Ramachandran Plot: Outliers : 0.00 % Allowed : 8.56 % Favored : 91.44 % Rotamer: Outliers : 3.54 % Allowed : 18.43 % Favored : 78.03 % 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: -2.74 (0.25), residues: 876 helix: None (None), residues: 0 sheet: None (None), residues: 0 loop : -2.08 (0.19), residues: 876 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.005 0.001 HIS G 329 PHE 0.008 0.002 PHE K 346 TYR 0.013 0.002 TYR E 310 ARG 0.006 0.001 ARG H 379 Details of bonding type rmsd hydrogen bonds : bond 0.02866 ( 113) hydrogen bonds : angle 6.25041 ( 339) covalent geometry : bond 0.00662 ( 6996) covalent geometry : angle 0.74434 ( 9360) *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1752 Ramachandran restraints generated. 876 Oldfield, 0 Emsley, 876 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1752 Ramachandran restraints generated. 876 Oldfield, 0 Emsley, 876 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 184 residues out of total 792 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 28 poor density : 156 time to evaluate : 1.292 Fit side-chains revert: symmetry clash REVERT: A 369 LYS cc_start: 0.7960 (mttt) cc_final: 0.7699 (mmmt) REVERT: A 375 LYS cc_start: 0.7450 (tttt) cc_final: 0.7100 (mmmt) REVERT: C 311 LYS cc_start: 0.8139 (tttt) cc_final: 0.7783 (ptpp) REVERT: C 325 LEU cc_start: 0.3477 (pt) cc_final: 0.2807 (tp) REVERT: C 375 LYS cc_start: 0.6918 (tttt) cc_final: 0.6349 (tmmt) REVERT: E 311 LYS cc_start: 0.5760 (mmtm) cc_final: 0.3879 (pttt) REVERT: G 317 LYS cc_start: 0.7159 (mtpt) cc_final: 0.6931 (mtpp) REVERT: G 338 GLU cc_start: 0.8018 (mt-10) cc_final: 0.7715 (mm-30) REVERT: H 317 LYS cc_start: 0.7712 (tttt) cc_final: 0.6854 (tppt) REVERT: H 328 ILE cc_start: 0.6711 (mm) cc_final: 0.6439 (mt) REVERT: H 347 LYS cc_start: 0.7521 (tttt) cc_final: 0.7009 (mmtm) REVERT: H 349 ARG cc_start: 0.7019 (ttm170) cc_final: 0.5425 (mmp-170) REVERT: I 336 GLN cc_start: 0.7239 (OUTLIER) cc_final: 0.6786 (tt0) REVERT: I 349 ARG cc_start: 0.6740 (ttm170) cc_final: 0.5439 (ptt-90) REVERT: K 340 LYS cc_start: 0.8183 (mptt) cc_final: 0.7974 (mptt) REVERT: K 372 GLU cc_start: 0.8582 (OUTLIER) cc_final: 0.7232 (tm-30) REVERT: L 340 LYS cc_start: 0.8729 (tttt) cc_final: 0.8401 (mttp) outliers start: 28 outliers final: 24 residues processed: 169 average time/residue: 0.3638 time to fit residues: 76.8618 Evaluate side-chains 178 residues out of total 792 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 26 poor density : 152 time to evaluate : 1.157 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 328 ILE Chi-restraints excluded: chain A residue 360 ILE Chi-restraints excluded: chain B residue 319 THR Chi-restraints excluded: chain B residue 359 ASN Chi-restraints excluded: chain C residue 328 ILE Chi-restraints excluded: chain D residue 324 SER Chi-restraints excluded: chain D residue 325 LEU Chi-restraints excluded: chain E residue 373 THR Chi-restraints excluded: chain F residue 325 LEU Chi-restraints excluded: chain F residue 373 THR Chi-restraints excluded: chain G residue 339 VAL Chi-restraints excluded: chain G residue 356 SER Chi-restraints excluded: chain H residue 373 THR Chi-restraints excluded: chain I residue 325 LEU Chi-restraints excluded: chain I residue 336 GLN Chi-restraints excluded: chain I residue 337 VAL Chi-restraints excluded: chain I residue 339 VAL Chi-restraints excluded: chain I residue 340 LYS Chi-restraints excluded: chain I residue 354 ILE Chi-restraints excluded: chain I residue 356 SER Chi-restraints excluded: chain I residue 373 THR Chi-restraints excluded: chain J residue 324 SER Chi-restraints excluded: chain J residue 325 LEU Chi-restraints excluded: chain K residue 325 LEU Chi-restraints excluded: chain K residue 372 GLU Chi-restraints excluded: chain L residue 356 SER Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 84 random chunks: chunk 74 optimal weight: 3.9990 chunk 77 optimal weight: 2.9990 chunk 31 optimal weight: 7.9990 chunk 48 optimal weight: 20.0000 chunk 20 optimal weight: 20.0000 chunk 40 optimal weight: 6.9990 chunk 4 optimal weight: 20.0000 chunk 78 optimal weight: 4.9990 chunk 37 optimal weight: 6.9990 chunk 21 optimal weight: 5.9990 chunk 8 optimal weight: 20.0000 overall best weight: 4.9990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 359 ASN C 307 GLN F 327 ASN I 359 ASN ** I 368 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4805 r_free = 0.4805 target = 0.225711 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 46)----------------| | r_work = 0.4228 r_free = 0.4228 target = 0.152248 restraints weight = 7171.913| |-----------------------------------------------------------------------------| r_work (start): 0.4218 rms_B_bonded: 1.70 r_work: 0.4114 rms_B_bonded: 1.86 restraints_weight: 0.5000 r_work: 0.4018 rms_B_bonded: 3.13 restraints_weight: 0.2500 r_work (final): 0.4018 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8251 moved from start: 0.6432 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.048 6996 Z= 0.227 Angle : 0.705 7.255 9360 Z= 0.362 Chirality : 0.050 0.157 1056 Planarity : 0.005 0.054 1188 Dihedral : 5.255 18.979 924 Min Nonbonded Distance : 2.464 Molprobity Statistics. All-atom Clashscore : 7.12 Ramachandran Plot: Outliers : 0.00 % Allowed : 8.11 % Favored : 91.89 % Rotamer: Outliers : 3.66 % Allowed : 18.56 % Favored : 77.78 % 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: -2.80 (0.24), residues: 876 helix: None (None), residues: 0 sheet: None (None), residues: 0 loop : -2.13 (0.19), residues: 876 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.005 0.001 HIS G 329 PHE 0.007 0.001 PHE D 378 TYR 0.012 0.002 TYR E 310 ARG 0.012 0.001 ARG H 379 Details of bonding type rmsd hydrogen bonds : bond 0.02635 ( 113) hydrogen bonds : angle 6.19000 ( 339) covalent geometry : bond 0.00538 ( 6996) covalent geometry : angle 0.70464 ( 9360) *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1752 Ramachandran restraints generated. 876 Oldfield, 0 Emsley, 876 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1752 Ramachandran restraints generated. 876 Oldfield, 0 Emsley, 876 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 191 residues out of total 792 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 29 poor density : 162 time to evaluate : 0.811 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 369 LYS cc_start: 0.7971 (mttt) cc_final: 0.7714 (mmmt) REVERT: A 375 LYS cc_start: 0.7507 (tttt) cc_final: 0.7097 (mmmt) REVERT: C 311 LYS cc_start: 0.8127 (tttt) cc_final: 0.7727 (ptpp) REVERT: C 325 LEU cc_start: 0.3778 (pt) cc_final: 0.2933 (tp) REVERT: C 347 LYS cc_start: 0.7247 (mttm) cc_final: 0.6552 (mmpt) REVERT: C 375 LYS cc_start: 0.6862 (tttt) cc_final: 0.6299 (tmmt) REVERT: D 353 LYS cc_start: 0.8303 (OUTLIER) cc_final: 0.8056 (tttm) REVERT: E 311 LYS cc_start: 0.5857 (mmtm) cc_final: 0.4000 (pttt) REVERT: G 317 LYS cc_start: 0.7112 (mtpt) cc_final: 0.6844 (mtpp) REVERT: H 317 LYS cc_start: 0.7800 (tttt) cc_final: 0.7013 (tppt) REVERT: H 328 ILE cc_start: 0.6734 (mm) cc_final: 0.6457 (mt) REVERT: H 347 LYS cc_start: 0.7240 (tttt) cc_final: 0.6892 (mmtp) REVERT: H 349 ARG cc_start: 0.6909 (ttm170) cc_final: 0.5306 (mmp-170) REVERT: I 336 GLN cc_start: 0.7095 (OUTLIER) cc_final: 0.6642 (tt0) REVERT: I 349 ARG cc_start: 0.6894 (ttm170) cc_final: 0.5596 (ptt-90) REVERT: I 363 VAL cc_start: 0.8223 (p) cc_final: 0.7960 (t) REVERT: K 340 LYS cc_start: 0.8192 (mptt) cc_final: 0.7991 (mptt) REVERT: K 372 GLU cc_start: 0.8507 (OUTLIER) cc_final: 0.7206 (tm-30) REVERT: L 340 LYS cc_start: 0.8700 (tttt) cc_final: 0.8424 (mttp) outliers start: 29 outliers final: 25 residues processed: 176 average time/residue: 0.2906 time to fit residues: 63.0525 Evaluate side-chains 187 residues out of total 792 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 28 poor density : 159 time to evaluate : 1.037 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 328 ILE Chi-restraints excluded: chain A residue 360 ILE Chi-restraints excluded: chain B residue 319 THR Chi-restraints excluded: chain B residue 359 ASN Chi-restraints excluded: chain C residue 307 GLN Chi-restraints excluded: chain C residue 328 ILE Chi-restraints excluded: chain C residue 360 ILE Chi-restraints excluded: chain D residue 324 SER Chi-restraints excluded: chain D residue 325 LEU Chi-restraints excluded: chain D residue 353 LYS Chi-restraints excluded: chain E residue 373 THR Chi-restraints excluded: chain F residue 325 LEU Chi-restraints excluded: chain F residue 373 THR Chi-restraints excluded: chain G residue 339 VAL Chi-restraints excluded: chain G residue 356 SER Chi-restraints excluded: chain H residue 373 THR Chi-restraints excluded: chain I residue 325 LEU Chi-restraints excluded: chain I residue 336 GLN Chi-restraints excluded: chain I residue 337 VAL Chi-restraints excluded: chain I residue 339 VAL Chi-restraints excluded: chain I residue 354 ILE Chi-restraints excluded: chain I residue 356 SER Chi-restraints excluded: chain I residue 373 THR Chi-restraints excluded: chain J residue 324 SER Chi-restraints excluded: chain J residue 325 LEU Chi-restraints excluded: chain K residue 325 LEU Chi-restraints excluded: chain K residue 372 GLU Chi-restraints excluded: chain L residue 356 SER Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 84 random chunks: chunk 56 optimal weight: 0.6980 chunk 62 optimal weight: 4.9990 chunk 23 optimal weight: 4.9990 chunk 66 optimal weight: 6.9990 chunk 31 optimal weight: 6.9990 chunk 68 optimal weight: 8.9990 chunk 22 optimal weight: 9.9990 chunk 4 optimal weight: 20.0000 chunk 29 optimal weight: 4.9990 chunk 32 optimal weight: 0.7980 chunk 2 optimal weight: 9.9990 overall best weight: 3.2986 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 359 ASN C 307 GLN ** I 368 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4832 r_free = 0.4832 target = 0.228589 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 52)----------------| | r_work = 0.4264 r_free = 0.4264 target = 0.155294 restraints weight = 7137.263| |-----------------------------------------------------------------------------| r_work (start): 0.4242 rms_B_bonded: 1.74 r_work: 0.4134 rms_B_bonded: 1.92 restraints_weight: 0.5000 r_work: 0.4037 rms_B_bonded: 3.23 restraints_weight: 0.2500 r_work (final): 0.4037 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8219 moved from start: 0.6506 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.047 6996 Z= 0.169 Angle : 0.661 7.379 9360 Z= 0.338 Chirality : 0.048 0.147 1056 Planarity : 0.004 0.068 1188 Dihedral : 5.004 18.228 924 Min Nonbonded Distance : 2.454 Molprobity Statistics. All-atom Clashscore : 6.83 Ramachandran Plot: Outliers : 0.00 % Allowed : 7.53 % Favored : 92.47 % Rotamer: Outliers : 3.54 % Allowed : 18.81 % Favored : 77.65 % 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: -2.80 (0.24), residues: 876 helix: None (None), residues: 0 sheet: None (None), residues: 0 loop : -2.13 (0.19), residues: 876 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.004 0.001 HIS F 374 PHE 0.005 0.001 PHE D 378 TYR 0.009 0.001 TYR D 310 ARG 0.015 0.001 ARG H 379 Details of bonding type rmsd hydrogen bonds : bond 0.02382 ( 113) hydrogen bonds : angle 5.94267 ( 339) covalent geometry : bond 0.00399 ( 6996) covalent geometry : angle 0.66088 ( 9360) ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1752 Ramachandran restraints generated. 876 Oldfield, 0 Emsley, 876 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1752 Ramachandran restraints generated. 876 Oldfield, 0 Emsley, 876 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 194 residues out of total 792 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 28 poor density : 166 time to evaluate : 1.298 Fit side-chains revert: symmetry clash REVERT: A 311 LYS cc_start: 0.7822 (ptpp) cc_final: 0.7589 (tppt) REVERT: A 369 LYS cc_start: 0.7974 (mttt) cc_final: 0.7719 (mmmt) REVERT: A 375 LYS cc_start: 0.7480 (tttt) cc_final: 0.7120 (mmmt) REVERT: C 311 LYS cc_start: 0.8140 (tttt) cc_final: 0.7655 (ptpp) REVERT: C 325 LEU cc_start: 0.3818 (pt) cc_final: 0.2929 (tp) REVERT: C 347 LYS cc_start: 0.7214 (mttm) cc_final: 0.6535 (mmpt) REVERT: C 375 LYS cc_start: 0.6940 (tttt) cc_final: 0.6392 (tmmt) REVERT: D 353 LYS cc_start: 0.8294 (OUTLIER) cc_final: 0.8042 (tttm) REVERT: E 311 LYS cc_start: 0.5834 (mmtm) cc_final: 0.3996 (pttt) REVERT: G 317 LYS cc_start: 0.7064 (mtpt) cc_final: 0.6664 (mmtt) REVERT: H 317 LYS cc_start: 0.7727 (tttt) cc_final: 0.6919 (tppt) REVERT: H 328 ILE cc_start: 0.6750 (mm) cc_final: 0.6428 (mt) REVERT: H 336 GLN cc_start: 0.8222 (tt0) cc_final: 0.7278 (tp-100) REVERT: H 347 LYS cc_start: 0.7311 (tttt) cc_final: 0.6936 (mmtm) REVERT: H 349 ARG cc_start: 0.6877 (ttm170) cc_final: 0.5227 (mmp-170) REVERT: I 336 GLN cc_start: 0.7089 (OUTLIER) cc_final: 0.6605 (tt0) REVERT: I 349 ARG cc_start: 0.6825 (ttm170) cc_final: 0.5533 (ptt-90) REVERT: I 363 VAL cc_start: 0.8158 (p) cc_final: 0.7901 (t) REVERT: K 372 GLU cc_start: 0.8460 (OUTLIER) cc_final: 0.7118 (tm-30) REVERT: L 340 LYS cc_start: 0.8698 (tttt) cc_final: 0.8429 (mttp) outliers start: 28 outliers final: 23 residues processed: 176 average time/residue: 0.2633 time to fit residues: 58.2484 Evaluate side-chains 189 residues out of total 792 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 26 poor density : 163 time to evaluate : 0.815 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 360 ILE Chi-restraints excluded: chain B residue 319 THR Chi-restraints excluded: chain B residue 359 ASN Chi-restraints excluded: chain C residue 307 GLN Chi-restraints excluded: chain C residue 328 ILE Chi-restraints excluded: chain C residue 360 ILE Chi-restraints excluded: chain D residue 324 SER Chi-restraints excluded: chain D residue 325 LEU Chi-restraints excluded: chain D residue 353 LYS Chi-restraints excluded: chain E residue 373 THR Chi-restraints excluded: chain F residue 325 LEU Chi-restraints excluded: chain F residue 373 THR Chi-restraints excluded: chain G residue 339 VAL Chi-restraints excluded: chain G residue 356 SER Chi-restraints excluded: chain H residue 373 THR Chi-restraints excluded: chain I residue 325 LEU Chi-restraints excluded: chain I residue 336 GLN Chi-restraints excluded: chain I residue 337 VAL Chi-restraints excluded: chain I residue 339 VAL Chi-restraints excluded: chain I residue 356 SER Chi-restraints excluded: chain I residue 373 THR Chi-restraints excluded: chain J residue 324 SER Chi-restraints excluded: chain J residue 325 LEU Chi-restraints excluded: chain K residue 325 LEU Chi-restraints excluded: chain K residue 372 GLU Chi-restraints excluded: chain L residue 356 SER Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 84 random chunks: chunk 68 optimal weight: 9.9990 chunk 25 optimal weight: 9.9990 chunk 32 optimal weight: 9.9990 chunk 42 optimal weight: 30.0000 chunk 81 optimal weight: 2.9990 chunk 83 optimal weight: 0.9980 chunk 64 optimal weight: 10.0000 chunk 41 optimal weight: 0.7980 chunk 12 optimal weight: 8.9990 chunk 22 optimal weight: 9.9990 chunk 46 optimal weight: 20.0000 overall best weight: 4.7586 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 359 ASN C 307 GLN ** I 368 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 307 GLN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4814 r_free = 0.4814 target = 0.225842 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 48)----------------| | r_work = 0.4231 r_free = 0.4231 target = 0.151933 restraints weight = 7042.154| |-----------------------------------------------------------------------------| r_work (start): 0.4213 rms_B_bonded: 1.73 r_work: 0.4109 rms_B_bonded: 1.89 restraints_weight: 0.5000 r_work: 0.4013 rms_B_bonded: 3.19 restraints_weight: 0.2500 r_work (final): 0.4013 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8239 moved from start: 0.6581 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.047 6996 Z= 0.219 Angle : 0.707 7.412 9360 Z= 0.362 Chirality : 0.050 0.151 1056 Planarity : 0.005 0.067 1188 Dihedral : 5.134 17.995 924 Min Nonbonded Distance : 2.460 Molprobity Statistics. All-atom Clashscore : 7.05 Ramachandran Plot: Outliers : 0.00 % Allowed : 7.88 % Favored : 92.12 % Rotamer: Outliers : 3.41 % Allowed : 18.94 % Favored : 77.65 % 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: -2.83 (0.24), residues: 876 helix: None (None), residues: 0 sheet: None (None), residues: 0 loop : -2.15 (0.19), residues: 876 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.004 0.001 HIS F 374 PHE 0.006 0.001 PHE D 378 TYR 0.011 0.002 TYR E 310 ARG 0.015 0.001 ARG H 379 Details of bonding type rmsd hydrogen bonds : bond 0.02506 ( 113) hydrogen bonds : angle 6.00393 ( 339) covalent geometry : bond 0.00520 ( 6996) covalent geometry : angle 0.70657 ( 9360) Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 5876.20 seconds wall clock time: 105 minutes 46.07 seconds (6346.07 seconds total)