Starting phenix.real_space_refine on Mon Mar 11 03:01:31 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7yad_33709/03_2024/7yad_33709.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7yad_33709/03_2024/7yad_33709.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=2.66 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7yad_33709/03_2024/7yad_33709.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7yad_33709/03_2024/7yad_33709.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7yad_33709/03_2024/7yad_33709.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7yad_33709/03_2024/7yad_33709.pdb" } resolution = 2.66 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.001 sd= 0.017 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 29 5.16 5 C 4267 2.51 5 N 1141 2.21 5 O 1291 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "M TYR 489": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M TYR 495": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 88": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E PHE 347": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E PHE 400": "CD1" <-> "CD2" "CE1" <-> "CE2" Time to flip residues: 0.02s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/chem_data/mon_lib" Total number of atoms: 6728 Number of models: 1 Model: "" Number of chains: 8 Chain: "A" Number of atoms: 966 Number of conformers: 1 Conformer: "" Number of residues, atoms: 124, 966 Classifications: {'peptide': 124} Link IDs: {'PTRANS': 3, 'TRANS': 120} Chain: "B" Number of atoms: 787 Number of conformers: 1 Conformer: "" Number of residues, atoms: 105, 787 Classifications: {'peptide': 105} Link IDs: {'PCIS': 1, 'PTRANS': 5, 'TRANS': 98} Chain: "M" Number of atoms: 1606 Number of conformers: 1 Conformer: "" Number of residues, atoms: 200, 1606 Classifications: {'peptide': 200} Link IDs: {'PTRANS': 12, 'TRANS': 187} Chain: "C" Number of atoms: 979 Number of conformers: 1 Conformer: "" Number of residues, atoms: 126, 979 Classifications: {'peptide': 126} Link IDs: {'PTRANS': 3, 'TRANS': 122} Chain: "D" Number of atoms: 815 Number of conformers: 1 Conformer: "" Number of residues, atoms: 108, 815 Classifications: {'peptide': 108} Link IDs: {'PCIS': 1, 'PTRANS': 5, 'TRANS': 101} Chain: "E" Number of atoms: 1499 Number of conformers: 1 Conformer: "" Number of residues, atoms: 185, 1499 Classifications: {'peptide': 185} Link IDs: {'PTRANS': 10, 'TRANS': 174} Chain: "F" Number of atoms: 38 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 38 Unusual residues: {'FUC': 1, 'NAG': 2} Classifications: {'undetermined': 3} Link IDs: {None: 2} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 6 Unresolved non-hydrogen dihedrals: 9 Unresolved non-hydrogen chiralities: 3 Chain: "G" Number of atoms: 38 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 38 Unusual residues: {'FUC': 1, 'NAG': 2} Classifications: {'undetermined': 3} Link IDs: {None: 2} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 6 Unresolved non-hydrogen dihedrals: 9 Unresolved non-hydrogen chiralities: 3 Time building chain proxies: 4.18, per 1000 atoms: 0.62 Number of scatterers: 6728 At special positions: 0 Unit cell: (111.89, 136.01, 88.44, 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 29 16.00 O 1291 8.00 N 1141 7.00 C 4267 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=10, symmetry=0 Simple disulfide: pdb=" SG CYS A 22 " - pdb=" SG CYS A 96 " distance=2.03 Simple disulfide: pdb=" SG CYS B 23 " - pdb=" SG CYS B 89 " distance=2.04 Simple disulfide: pdb=" SG CYS M 336 " - pdb=" SG CYS M 361 " distance=2.03 Simple disulfide: pdb=" SG CYS M 379 " - pdb=" SG CYS M 432 " distance=2.04 Simple disulfide: pdb=" SG CYS M 480 " - pdb=" SG CYS M 488 " distance=2.03 Simple disulfide: pdb=" SG CYS C 22 " - pdb=" SG CYS C 96 " distance=2.03 Simple disulfide: pdb=" SG CYS D 23 " - pdb=" SG CYS D 89 " distance=2.04 Simple disulfide: pdb=" SG CYS E 336 " - pdb=" SG CYS E 361 " distance=2.03 Simple disulfide: pdb=" SG CYS E 379 " - pdb=" SG CYS E 432 " distance=2.03 Simple disulfide: pdb=" SG CYS E 480 " - pdb=" SG CYS E 488 " distance=2.03 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.50 Amino acid : False - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Links applied BETA1-4 " NAG F 1 " - " NAG F 2 " " NAG G 1 " - " NAG G 2 " BETA1-6 " NAG F 1 " - " FUC F 3 " ~> Even though FUC is an alpha isomer, a beta linkage is required... " NAG G 1 " - " FUC G 3 " NAG-ASN " NAG F 1 " - " ASN M 343 " " NAG G 1 " - " ASN E 343 " Time building additional restraints: 2.64 Conformation dependent library (CDL) restraints added in 1.4 seconds 1672 Ramachandran restraints generated. 836 Oldfield, 0 Emsley, 836 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 1542 Finding SS restraints... Secondary structure from input PDB file: 17 helices and 16 sheets defined 11.7% alpha, 35.1% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 0.75 Creating SS restraints... Processing helix chain 'A' and resid 62 through 65 removed outlier: 3.903A pdb=" N GLN A 65 " --> pdb=" O GLN A 62 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 62 through 65' Processing helix chain 'A' and resid 87 through 91 removed outlier: 4.068A pdb=" N THR A 91 " --> pdb=" O SER A 88 " (cutoff:3.500A) Processing helix chain 'M' and resid 338 through 343 Processing helix chain 'M' and resid 349 through 353 removed outlier: 3.967A pdb=" N TRP M 353 " --> pdb=" O VAL M 350 " (cutoff:3.500A) Processing helix chain 'M' and resid 365 through 370 removed outlier: 3.879A pdb=" N TYR M 369 " --> pdb=" O TYR M 365 " (cutoff:3.500A) Processing helix chain 'M' and resid 384 through 390 removed outlier: 4.332A pdb=" N ASN M 388 " --> pdb=" O THR M 385 " (cutoff:3.500A) removed outlier: 3.821A pdb=" N LEU M 390 " --> pdb=" O LEU M 387 " (cutoff:3.500A) Processing helix chain 'M' and resid 405 through 410 removed outlier: 3.997A pdb=" N ARG M 408 " --> pdb=" O ASP M 405 " (cutoff:3.500A) Processing helix chain 'M' and resid 416 through 422 Processing helix chain 'M' and resid 438 through 443 removed outlier: 3.553A pdb=" N SER M 443 " --> pdb=" O ASN M 439 " (cutoff:3.500A) Processing helix chain 'M' and resid 502 through 505 Processing helix chain 'C' and resid 87 through 91 removed outlier: 3.928A pdb=" N THR C 91 " --> pdb=" O SER C 88 " (cutoff:3.500A) Processing helix chain 'D' and resid 30 through 32 No H-bonds generated for 'chain 'D' and resid 30 through 32' Processing helix chain 'E' and resid 338 through 343 removed outlier: 3.617A pdb=" N PHE E 342 " --> pdb=" O PHE E 338 " (cutoff:3.500A) removed outlier: 3.593A pdb=" N ASN E 343 " --> pdb=" O ASP E 339 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 338 through 343' Processing helix chain 'E' and resid 383 through 390 removed outlier: 3.769A pdb=" N LEU E 387 " --> pdb=" O PRO E 384 " (cutoff:3.500A) removed outlier: 6.125A pdb=" N ASN E 388 " --> pdb=" O THR E 385 " (cutoff:3.500A) removed outlier: 3.591A pdb=" N LEU E 390 " --> pdb=" O LEU E 387 " (cutoff:3.500A) Processing helix chain 'E' and resid 403 through 410 removed outlier: 3.921A pdb=" N VAL E 407 " --> pdb=" O GLY E 404 " (cutoff:3.500A) removed outlier: 4.323A pdb=" N ARG E 408 " --> pdb=" O ASP E 405 " (cutoff:3.500A) Processing helix chain 'E' and resid 416 through 422 Processing helix chain 'E' and resid 438 through 443 Processing sheet with id=AA1, first strand: chain 'A' and resid 3 through 6 Processing sheet with id=AA2, first strand: chain 'A' and resid 58 through 60 removed outlier: 6.761A pdb=" N TRP A 36 " --> pdb=" O MET A 48 " (cutoff:3.500A) removed outlier: 4.766A pdb=" N TRP A 50 " --> pdb=" O ILE A 34 " (cutoff:3.500A) removed outlier: 6.967A pdb=" N ILE A 34 " --> pdb=" O TRP A 50 " (cutoff:3.500A) removed outlier: 3.915A pdb=" N GLY A 33 " --> pdb=" O ASP A 99 " (cutoff:3.500A) removed outlier: 4.313A pdb=" N ASN A 116 " --> pdb=" O ARG A 98 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'A' and resid 58 through 60 removed outlier: 6.761A pdb=" N TRP A 36 " --> pdb=" O MET A 48 " (cutoff:3.500A) removed outlier: 4.766A pdb=" N TRP A 50 " --> pdb=" O ILE A 34 " (cutoff:3.500A) removed outlier: 6.967A pdb=" N ILE A 34 " --> pdb=" O TRP A 50 " (cutoff:3.500A) removed outlier: 3.915A pdb=" N GLY A 33 " --> pdb=" O ASP A 99 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'B' and resid 4 through 5 removed outlier: 5.702A pdb=" N THR B 70 " --> pdb=" O ALA B 25 " (cutoff:3.500A) removed outlier: 10.633A pdb=" N GLN B 27 " --> pdb=" O SER B 68 " (cutoff:3.500A) removed outlier: 10.006A pdb=" N SER B 68 " --> pdb=" O GLN B 27 " (cutoff:3.500A) removed outlier: 11.802A pdb=" N VAL B 29 " --> pdb=" O SER B 66 " (cutoff:3.500A) removed outlier: 11.915A pdb=" N SER B 66 " --> pdb=" O VAL B 29 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'B' and resid 10 through 12 removed outlier: 3.800A pdb=" N ILE B 49 " --> pdb=" O TRP B 36 " (cutoff:3.500A) removed outlier: 6.377A pdb=" N GLN B 38 " --> pdb=" O LEU B 47 " (cutoff:3.500A) removed outlier: 5.765A pdb=" N LEU B 47 " --> pdb=" O GLN B 38 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'M' and resid 354 through 358 removed outlier: 3.625A pdb=" N ASN M 354 " --> pdb=" O SER M 399 " (cutoff:3.500A) removed outlier: 4.119A pdb=" N ASN M 394 " --> pdb=" O GLU M 516 " (cutoff:3.500A) removed outlier: 4.189A pdb=" N VAL M 433 " --> pdb=" O LYS M 378 " (cutoff:3.500A) removed outlier: 3.821A pdb=" N LYS M 378 " --> pdb=" O VAL M 433 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'M' and resid 452 through 454 Processing sheet with id=AA8, first strand: chain 'M' and resid 473 through 474 Processing sheet with id=AA9, first strand: chain 'C' and resid 3 through 6 removed outlier: 3.756A pdb=" N GLN C 3 " --> pdb=" O SER C 25 " (cutoff:3.500A) removed outlier: 3.678A pdb=" N SER C 25 " --> pdb=" O GLN C 3 " (cutoff:3.500A) removed outlier: 3.578A pdb=" N LEU C 83 " --> pdb=" O VAL C 18 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N THR C 78 " --> pdb=" O ASP C 73 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain 'C' and resid 58 through 60 removed outlier: 6.716A pdb=" N TRP C 36 " --> pdb=" O MET C 48 " (cutoff:3.500A) removed outlier: 4.607A pdb=" N TRP C 50 " --> pdb=" O ILE C 34 " (cutoff:3.500A) removed outlier: 6.863A pdb=" N ILE C 34 " --> pdb=" O TRP C 50 " (cutoff:3.500A) removed outlier: 3.593A pdb=" N GLY C 33 " --> pdb=" O ASP C 99 " (cutoff:3.500A) removed outlier: 4.175A pdb=" N ASN C 116 " --> pdb=" O ARG C 98 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain 'C' and resid 58 through 60 removed outlier: 6.716A pdb=" N TRP C 36 " --> pdb=" O MET C 48 " (cutoff:3.500A) removed outlier: 4.607A pdb=" N TRP C 50 " --> pdb=" O ILE C 34 " (cutoff:3.500A) removed outlier: 6.863A pdb=" N ILE C 34 " --> pdb=" O TRP C 50 " (cutoff:3.500A) removed outlier: 3.593A pdb=" N GLY C 33 " --> pdb=" O ASP C 99 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'D' and resid 4 through 6 removed outlier: 3.845A pdb=" N ASP D 71 " --> pdb=" O SER D 68 " (cutoff:3.500A) Processing sheet with id=AB4, first strand: chain 'D' and resid 10 through 13 removed outlier: 6.225A pdb=" N LEU D 11 " --> pdb=" O GLU D 105 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N VAL D 86 " --> pdb=" O GLN D 39 " (cutoff:3.500A) removed outlier: 3.795A pdb=" N ILE D 49 " --> pdb=" O TRP D 36 " (cutoff:3.500A) removed outlier: 6.202A pdb=" N GLN D 38 " --> pdb=" O LEU D 47 " (cutoff:3.500A) removed outlier: 5.755A pdb=" N LEU D 47 " --> pdb=" O GLN D 38 " (cutoff:3.500A) Processing sheet with id=AB5, first strand: chain 'D' and resid 10 through 13 removed outlier: 6.225A pdb=" N LEU D 11 " --> pdb=" O GLU D 105 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N GLN D 91 " --> pdb=" O THR D 97 " (cutoff:3.500A) Processing sheet with id=AB6, first strand: chain 'E' and resid 354 through 358 removed outlier: 3.959A pdb=" N ASN E 354 " --> pdb=" O SER E 399 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N SER E 399 " --> pdb=" O ASN E 354 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N ALA E 397 " --> pdb=" O LYS E 356 " (cutoff:3.500A) removed outlier: 3.883A pdb=" N ASN E 394 " --> pdb=" O GLU E 516 " (cutoff:3.500A) Processing sheet with id=AB7, first strand: chain 'E' and resid 452 through 454 209 hydrogen bonds defined for protein. 525 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 0 hydrogen bonds 0 hydrogen bond angles 0 basepair planarities 0 basepair parallelities 0 stacking parallelities Total time for adding SS restraints: 2.11 Time building geometry restraints manager: 2.91 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.23 - 1.35: 2149 1.35 - 1.47: 1932 1.47 - 1.60: 2784 1.60 - 1.72: 0 1.72 - 1.84: 35 Bond restraints: 6900 Sorted by residual: bond pdb=" C1 NAG F 2 " pdb=" O5 NAG F 2 " ideal model delta sigma weight residual 1.406 1.432 -0.026 2.00e-02 2.50e+03 1.69e+00 bond pdb=" CA ALA M 520 " pdb=" CB ALA M 520 " ideal model delta sigma weight residual 1.522 1.531 -0.008 7.00e-03 2.04e+04 1.45e+00 bond pdb=" C5 NAG G 2 " pdb=" O5 NAG G 2 " ideal model delta sigma weight residual 1.413 1.436 -0.023 2.00e-02 2.50e+03 1.29e+00 bond pdb=" C5 NAG F 2 " pdb=" O5 NAG F 2 " ideal model delta sigma weight residual 1.413 1.435 -0.022 2.00e-02 2.50e+03 1.17e+00 bond pdb=" C1 NAG G 2 " pdb=" O5 NAG G 2 " ideal model delta sigma weight residual 1.406 1.427 -0.021 2.00e-02 2.50e+03 1.13e+00 ... (remaining 6895 not shown) Histogram of bond angle deviations from ideal: 98.64 - 105.71: 137 105.71 - 112.77: 3511 112.77 - 119.83: 2213 119.83 - 126.89: 3428 126.89 - 133.95: 85 Bond angle restraints: 9374 Sorted by residual: angle pdb=" C LEU D 13 " pdb=" N SER D 14 " pdb=" CA SER D 14 " ideal model delta sigma weight residual 120.49 128.46 -7.97 1.42e+00 4.96e-01 3.15e+01 angle pdb=" CA LYS E 386 " pdb=" CB LYS E 386 " pdb=" CG LYS E 386 " ideal model delta sigma weight residual 114.10 120.35 -6.25 2.00e+00 2.50e-01 9.75e+00 angle pdb=" C HIS E 505 " pdb=" N GLN E 506 " pdb=" CA GLN E 506 " ideal model delta sigma weight residual 120.68 125.29 -4.61 1.52e+00 4.33e-01 9.19e+00 angle pdb=" CA PRO D 81 " pdb=" N PRO D 81 " pdb=" CD PRO D 81 " ideal model delta sigma weight residual 112.00 108.19 3.81 1.40e+00 5.10e-01 7.40e+00 angle pdb=" CA CYS M 379 " pdb=" CB CYS M 379 " pdb=" SG CYS M 379 " ideal model delta sigma weight residual 114.40 120.41 -6.01 2.30e+00 1.89e-01 6.82e+00 ... (remaining 9369 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.19: 3727 17.19 - 34.39: 327 34.39 - 51.58: 56 51.58 - 68.77: 8 68.77 - 85.96: 3 Dihedral angle restraints: 4121 sinusoidal: 1683 harmonic: 2438 Sorted by residual: dihedral pdb=" CB CYS M 379 " pdb=" SG CYS M 379 " pdb=" SG CYS M 432 " pdb=" CB CYS M 432 " ideal model delta sinusoidal sigma weight residual 93.00 31.66 61.34 1 1.00e+01 1.00e-02 5.00e+01 dihedral pdb=" CA ALA M 520 " pdb=" C ALA M 520 " pdb=" N PRO M 521 " pdb=" CA PRO M 521 " ideal model delta harmonic sigma weight residual 180.00 151.66 28.34 0 5.00e+00 4.00e-02 3.21e+01 dihedral pdb=" CB CYS E 480 " pdb=" SG CYS E 480 " pdb=" SG CYS E 488 " pdb=" CB CYS E 488 " ideal model delta sinusoidal sigma weight residual -86.00 -129.46 43.46 1 1.00e+01 1.00e-02 2.63e+01 ... (remaining 4118 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.032: 630 0.032 - 0.064: 249 0.064 - 0.097: 80 0.097 - 0.129: 54 0.129 - 0.161: 6 Chirality restraints: 1019 Sorted by residual: chirality pdb=" CA PRO D 81 " pdb=" N PRO D 81 " pdb=" C PRO D 81 " pdb=" CB PRO D 81 " both_signs ideal model delta sigma weight residual False 2.72 2.56 0.16 2.00e-01 2.50e+01 6.48e-01 chirality pdb=" C1 NAG G 1 " pdb=" ND2 ASN E 343 " pdb=" C2 NAG G 1 " pdb=" O5 NAG G 1 " both_signs ideal model delta sigma weight residual False -2.40 -2.26 -0.14 2.00e-01 2.50e+01 4.92e-01 chirality pdb=" CA ILE B 76 " pdb=" N ILE B 76 " pdb=" C ILE B 76 " pdb=" CB ILE B 76 " both_signs ideal model delta sigma weight residual False 2.43 2.57 -0.14 2.00e-01 2.50e+01 4.65e-01 ... (remaining 1016 not shown) Planarity restraints: 1205 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C GLU D 80 " 0.046 5.00e-02 4.00e+02 6.76e-02 7.32e+00 pdb=" N PRO D 81 " -0.117 5.00e-02 4.00e+02 pdb=" CA PRO D 81 " 0.033 5.00e-02 4.00e+02 pdb=" CD PRO D 81 " 0.038 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" CA THR E 385 " -0.009 2.00e-02 2.50e+03 1.89e-02 3.56e+00 pdb=" C THR E 385 " 0.033 2.00e-02 2.50e+03 pdb=" O THR E 385 " -0.012 2.00e-02 2.50e+03 pdb=" N LYS E 386 " -0.011 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C ALA M 520 " 0.024 5.00e-02 4.00e+02 3.70e-02 2.19e+00 pdb=" N PRO M 521 " -0.064 5.00e-02 4.00e+02 pdb=" CA PRO M 521 " 0.019 5.00e-02 4.00e+02 pdb=" CD PRO M 521 " 0.021 5.00e-02 4.00e+02 ... (remaining 1202 not shown) Histogram of nonbonded interaction distances: 2.16 - 2.71: 230 2.71 - 3.26: 6147 3.26 - 3.81: 9889 3.81 - 4.35: 12177 4.35 - 4.90: 21925 Nonbonded interactions: 50368 Sorted by model distance: nonbonded pdb=" OD1 ASP E 442 " pdb=" OH TYR E 451 " model vdw 2.165 2.440 nonbonded pdb=" OH TYR M 369 " pdb=" O PRO M 384 " model vdw 2.175 2.440 nonbonded pdb=" NH2 ARG E 457 " pdb=" OD1 ASN E 460 " model vdw 2.219 2.520 nonbonded pdb=" O ASN M 439 " pdb=" OG SER M 443 " model vdw 2.242 2.440 nonbonded pdb=" OG SER B 12 " pdb=" OE2 GLU B 105 " model vdw 2.254 2.440 ... (remaining 50363 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Found NCS groups: ncs_group { reference = chain 'A' selection = (chain 'C' and resid 1 through 124) } ncs_group { reference = chain 'B' selection = (chain 'D' and resid 1 through 105) } ncs_group { reference = chain 'E' selection = (chain 'M' and resid 332 through 516) } ncs_group { reference = chain 'F' selection = chain 'G' } 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: 8.020 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.010 Extract box with map and model: 26.750 Check model and map are aligned: 0.060 Set scattering table: 0.070 Process input model: 23.080 Find NCS groups from input model: 0.420 Set up NCS constraints: 0.040 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.000 Load rotamer database and sin/cos tables:14.440 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 72.890 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7459 moved from start: 0.0000 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.049 6900 Z= 0.231 Angle : 0.555 7.971 9374 Z= 0.293 Chirality : 0.044 0.161 1019 Planarity : 0.004 0.068 1203 Dihedral : 12.506 85.964 2549 Min Nonbonded Distance : 2.165 Molprobity Statistics. All-atom Clashscore : 5.84 Ramachandran Plot: Outliers : 0.12 % Allowed : 4.55 % Favored : 95.33 % Rotamer: Outliers : 0.00 % Allowed : 0.28 % Favored : 99.72 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 5.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.22 (0.28), residues: 836 helix: -3.96 (0.55), residues: 33 sheet: 0.49 (0.32), residues: 281 loop : -1.40 (0.25), residues: 522 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.001 TRP C 50 HIS 0.004 0.002 HIS B 92 PHE 0.011 0.001 PHE E 347 TYR 0.016 0.001 TYR C 100 ARG 0.003 0.000 ARG M 403 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1672 Ramachandran restraints generated. 836 Oldfield, 0 Emsley, 836 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1672 Ramachandran restraints generated. 836 Oldfield, 0 Emsley, 836 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 147 residues out of total 717 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 147 time to evaluate : 0.710 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: C 81 MET cc_start: 0.6596 (tmm) cc_final: 0.6215 (tmm) REVERT: D 71 ASP cc_start: 0.7084 (t70) cc_final: 0.6857 (t0) REVERT: D 82 GLU cc_start: 0.7055 (pm20) cc_final: 0.6744 (pm20) REVERT: E 386 LYS cc_start: 0.8775 (mmpt) cc_final: 0.8549 (mmpt) REVERT: E 438 SER cc_start: 0.8339 (p) cc_final: 0.8122 (p) REVERT: E 439 ASN cc_start: 0.7959 (t0) cc_final: 0.7691 (t0) outliers start: 0 outliers final: 0 residues processed: 147 average time/residue: 0.8188 time to fit residues: 129.2929 Evaluate side-chains 137 residues out of total 717 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 137 time to evaluate : 0.753 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 82 random chunks: chunk 69 optimal weight: 3.9990 chunk 62 optimal weight: 0.9980 chunk 34 optimal weight: 0.9990 chunk 21 optimal weight: 1.9990 chunk 41 optimal weight: 0.4980 chunk 33 optimal weight: 1.9990 chunk 64 optimal weight: 0.0770 chunk 24 optimal weight: 0.9990 chunk 39 optimal weight: 0.9990 chunk 47 optimal weight: 0.9990 chunk 74 optimal weight: 0.9980 overall best weight: 0.7140 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 59 ASN M 439 ASN ** M 448 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 450 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 119 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 6 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 39 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7479 moved from start: 0.0954 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.042 6900 Z= 0.300 Angle : 0.555 6.127 9374 Z= 0.295 Chirality : 0.045 0.171 1019 Planarity : 0.004 0.042 1203 Dihedral : 5.249 39.658 1063 Min Nonbonded Distance : 2.170 Molprobity Statistics. All-atom Clashscore : 6.82 Ramachandran Plot: Outliers : 0.12 % Allowed : 5.26 % Favored : 94.62 % Rotamer: Outliers : 1.12 % Allowed : 10.74 % Favored : 88.15 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 5.00 % Cis-general : 0.00 % Twisted Proline : 2.50 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.17 (0.28), residues: 836 helix: -4.27 (0.38), residues: 47 sheet: 0.76 (0.32), residues: 284 loop : -1.41 (0.26), residues: 505 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.002 TRP C 50 HIS 0.005 0.002 HIS B 92 PHE 0.010 0.001 PHE E 392 TYR 0.021 0.002 TYR M 501 ARG 0.005 0.000 ARG M 408 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1672 Ramachandran restraints generated. 836 Oldfield, 0 Emsley, 836 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1672 Ramachandran restraints generated. 836 Oldfield, 0 Emsley, 836 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 140 residues out of total 717 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 8 poor density : 132 time to evaluate : 0.826 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: C 81 MET cc_start: 0.6388 (tmm) cc_final: 0.6084 (tmm) REVERT: D 82 GLU cc_start: 0.7234 (pm20) cc_final: 0.6679 (pm20) REVERT: E 439 ASN cc_start: 0.7806 (t0) cc_final: 0.7526 (t0) REVERT: E 501 TYR cc_start: 0.7347 (m-10) cc_final: 0.7054 (m-10) outliers start: 8 outliers final: 4 residues processed: 133 average time/residue: 0.7760 time to fit residues: 111.4883 Evaluate side-chains 137 residues out of total 717 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 4 poor density : 133 time to evaluate : 0.723 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 30 SER Chi-restraints excluded: chain B residue 33 SER Chi-restraints excluded: chain M residue 477 ASN Chi-restraints excluded: chain E residue 434 ILE Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 82 random chunks: chunk 41 optimal weight: 0.4980 chunk 23 optimal weight: 0.9980 chunk 61 optimal weight: 1.9990 chunk 50 optimal weight: 1.9990 chunk 20 optimal weight: 1.9990 chunk 74 optimal weight: 1.9990 chunk 80 optimal weight: 0.0970 chunk 66 optimal weight: 0.8980 chunk 73 optimal weight: 2.9990 chunk 25 optimal weight: 1.9990 chunk 59 optimal weight: 0.9980 overall best weight: 0.6978 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 59 ASN M 439 ASN ** M 448 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 450 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 119 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 6 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 39 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7484 moved from start: 0.1148 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.040 6900 Z= 0.290 Angle : 0.540 6.581 9374 Z= 0.285 Chirality : 0.045 0.192 1019 Planarity : 0.004 0.046 1203 Dihedral : 5.150 37.001 1063 Min Nonbonded Distance : 2.157 Molprobity Statistics. All-atom Clashscore : 6.97 Ramachandran Plot: Outliers : 0.12 % Allowed : 5.38 % Favored : 94.50 % Rotamer: Outliers : 1.67 % Allowed : 13.25 % Favored : 85.08 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 5.00 % Cis-general : 0.00 % Twisted Proline : 2.50 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.23 (0.28), residues: 836 helix: -4.72 (0.31), residues: 40 sheet: 0.81 (0.31), residues: 282 loop : -1.52 (0.25), residues: 514 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.002 TRP C 50 HIS 0.005 0.002 HIS B 92 PHE 0.008 0.001 PHE E 392 TYR 0.015 0.001 TYR M 351 ARG 0.004 0.000 ARG B 18 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1672 Ramachandran restraints generated. 836 Oldfield, 0 Emsley, 836 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1672 Ramachandran restraints generated. 836 Oldfield, 0 Emsley, 836 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 153 residues out of total 717 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 12 poor density : 141 time to evaluate : 0.780 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: C 81 MET cc_start: 0.6437 (tmm) cc_final: 0.6136 (tmm) REVERT: D 82 GLU cc_start: 0.7223 (pm20) cc_final: 0.6623 (pm20) REVERT: E 439 ASN cc_start: 0.7830 (t0) cc_final: 0.7528 (t0) REVERT: E 501 TYR cc_start: 0.7359 (m-10) cc_final: 0.7102 (m-10) outliers start: 12 outliers final: 6 residues processed: 146 average time/residue: 0.7378 time to fit residues: 116.9421 Evaluate side-chains 141 residues out of total 717 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 6 poor density : 135 time to evaluate : 0.779 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 30 SER Chi-restraints excluded: chain B residue 33 SER Chi-restraints excluded: chain B residue 57 THR Chi-restraints excluded: chain M residue 477 ASN Chi-restraints excluded: chain C residue 17 SER Chi-restraints excluded: chain C residue 110 LEU Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 82 random chunks: chunk 73 optimal weight: 1.9990 chunk 56 optimal weight: 3.9990 chunk 38 optimal weight: 0.9990 chunk 8 optimal weight: 2.9990 chunk 35 optimal weight: 0.7980 chunk 50 optimal weight: 1.9990 chunk 74 optimal weight: 0.8980 chunk 79 optimal weight: 4.9990 chunk 39 optimal weight: 1.9990 chunk 70 optimal weight: 1.9990 chunk 21 optimal weight: 1.9990 overall best weight: 1.3386 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 59 ASN B 43 GLN M 439 ASN ** M 448 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 450 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 119 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 6 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 39 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7533 moved from start: 0.1491 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.008 0.047 6900 Z= 0.535 Angle : 0.642 7.504 9374 Z= 0.338 Chirality : 0.048 0.179 1019 Planarity : 0.005 0.055 1203 Dihedral : 5.580 38.035 1063 Min Nonbonded Distance : 2.142 Molprobity Statistics. All-atom Clashscore : 8.26 Ramachandran Plot: Outliers : 0.12 % Allowed : 7.54 % Favored : 92.34 % Rotamer: Outliers : 3.63 % Allowed : 13.25 % Favored : 83.12 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 5.00 % Cis-general : 0.00 % Twisted Proline : 2.50 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.45 (0.28), residues: 836 helix: -4.74 (0.32), residues: 40 sheet: 0.68 (0.31), residues: 281 loop : -1.70 (0.25), residues: 515 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.003 TRP A 50 HIS 0.007 0.002 HIS B 92 PHE 0.014 0.002 PHE M 377 TYR 0.023 0.002 TYR M 501 ARG 0.003 0.000 ARG C 85 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1672 Ramachandran restraints generated. 836 Oldfield, 0 Emsley, 836 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1672 Ramachandran restraints generated. 836 Oldfield, 0 Emsley, 836 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 167 residues out of total 717 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 26 poor density : 141 time to evaluate : 0.783 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: C 81 MET cc_start: 0.6443 (tmm) cc_final: 0.6145 (tmm) REVERT: D 62 ARG cc_start: 0.7972 (OUTLIER) cc_final: 0.7302 (ptp-170) REVERT: D 82 GLU cc_start: 0.7332 (pm20) cc_final: 0.6688 (pm20) REVERT: E 439 ASN cc_start: 0.7909 (t0) cc_final: 0.7627 (t0) REVERT: E 501 TYR cc_start: 0.7387 (m-10) cc_final: 0.7084 (m-10) outliers start: 26 outliers final: 17 residues processed: 148 average time/residue: 0.7471 time to fit residues: 120.0900 Evaluate side-chains 156 residues out of total 717 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 18 poor density : 138 time to evaluate : 0.739 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 18 VAL Chi-restraints excluded: chain A residue 34 ILE Chi-restraints excluded: chain B residue 30 SER Chi-restraints excluded: chain B residue 33 SER Chi-restraints excluded: chain B residue 57 THR Chi-restraints excluded: chain B residue 75 THR Chi-restraints excluded: chain B residue 77 SER Chi-restraints excluded: chain M residue 385 THR Chi-restraints excluded: chain M residue 450 ASN Chi-restraints excluded: chain M residue 477 ASN Chi-restraints excluded: chain C residue 17 SER Chi-restraints excluded: chain C residue 110 LEU Chi-restraints excluded: chain C residue 119 GLN Chi-restraints excluded: chain D residue 7 SER Chi-restraints excluded: chain D residue 53 SER Chi-restraints excluded: chain D residue 62 ARG Chi-restraints excluded: chain E residue 434 ILE Chi-restraints excluded: chain E residue 461 LEU Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 82 random chunks: chunk 66 optimal weight: 0.7980 chunk 44 optimal weight: 0.0970 chunk 1 optimal weight: 0.9990 chunk 59 optimal weight: 0.6980 chunk 32 optimal weight: 0.2980 chunk 67 optimal weight: 0.8980 chunk 54 optimal weight: 2.9990 chunk 0 optimal weight: 1.9990 chunk 40 optimal weight: 0.9980 chunk 71 optimal weight: 0.9980 chunk 20 optimal weight: 0.8980 overall best weight: 0.5578 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 55 ASN A 59 ASN M 439 ASN ** M 448 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 450 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 119 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 6 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 39 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7488 moved from start: 0.1530 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.039 6900 Z= 0.249 Angle : 0.546 7.044 9374 Z= 0.287 Chirality : 0.044 0.144 1019 Planarity : 0.004 0.057 1203 Dihedral : 5.205 35.545 1063 Min Nonbonded Distance : 2.146 Molprobity Statistics. All-atom Clashscore : 6.82 Ramachandran Plot: Outliers : 0.12 % Allowed : 5.74 % Favored : 94.14 % Rotamer: Outliers : 3.07 % Allowed : 16.04 % Favored : 80.89 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 5.00 % Cis-general : 0.00 % Twisted Proline : 2.50 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.30 (0.28), residues: 836 helix: -4.74 (0.31), residues: 38 sheet: 0.78 (0.31), residues: 280 loop : -1.59 (0.25), residues: 518 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP A 50 HIS 0.004 0.001 HIS B 92 PHE 0.006 0.001 PHE D 63 TYR 0.020 0.001 TYR M 351 ARG 0.003 0.000 ARG M 408 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1672 Ramachandran restraints generated. 836 Oldfield, 0 Emsley, 836 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1672 Ramachandran restraints generated. 836 Oldfield, 0 Emsley, 836 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 169 residues out of total 717 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 22 poor density : 147 time to evaluate : 0.739 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: C 81 MET cc_start: 0.6452 (tmm) cc_final: 0.6183 (tmm) REVERT: D 62 ARG cc_start: 0.7875 (OUTLIER) cc_final: 0.7253 (ptp-170) REVERT: D 82 GLU cc_start: 0.7254 (pm20) cc_final: 0.6674 (pm20) REVERT: E 439 ASN cc_start: 0.7829 (t0) cc_final: 0.7462 (t0) REVERT: E 501 TYR cc_start: 0.7359 (m-10) cc_final: 0.7093 (m-10) outliers start: 22 outliers final: 10 residues processed: 155 average time/residue: 0.6965 time to fit residues: 117.3047 Evaluate side-chains 156 residues out of total 717 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 11 poor density : 145 time to evaluate : 0.777 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 18 VAL Chi-restraints excluded: chain A residue 96 CYS Chi-restraints excluded: chain B residue 30 SER Chi-restraints excluded: chain B residue 33 SER Chi-restraints excluded: chain M residue 450 ASN Chi-restraints excluded: chain M residue 477 ASN Chi-restraints excluded: chain C residue 17 SER Chi-restraints excluded: chain C residue 110 LEU Chi-restraints excluded: chain D residue 62 ARG Chi-restraints excluded: chain E residue 370 ASN Chi-restraints excluded: chain E residue 385 THR Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 82 random chunks: chunk 26 optimal weight: 1.9990 chunk 71 optimal weight: 1.9990 chunk 15 optimal weight: 0.8980 chunk 46 optimal weight: 0.8980 chunk 19 optimal weight: 1.9990 chunk 79 optimal weight: 0.0970 chunk 65 optimal weight: 0.4980 chunk 36 optimal weight: 0.5980 chunk 6 optimal weight: 1.9990 chunk 41 optimal weight: 0.0670 chunk 76 optimal weight: 3.9990 overall best weight: 0.4316 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 6 GLN A 59 ASN M 439 ASN ** M 448 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 450 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 119 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 6 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 39 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7473 moved from start: 0.1600 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.038 6900 Z= 0.205 Angle : 0.520 5.992 9374 Z= 0.272 Chirality : 0.044 0.152 1019 Planarity : 0.004 0.056 1203 Dihedral : 5.006 35.320 1063 Min Nonbonded Distance : 2.158 Molprobity Statistics. All-atom Clashscore : 6.52 Ramachandran Plot: Outliers : 0.12 % Allowed : 5.62 % Favored : 94.26 % Rotamer: Outliers : 2.93 % Allowed : 17.29 % Favored : 79.78 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 5.00 % Cis-general : 0.00 % Twisted Proline : 2.50 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.22 (0.28), residues: 836 helix: -4.56 (0.35), residues: 44 sheet: 0.86 (0.31), residues: 280 loop : -1.52 (0.26), residues: 512 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRP C 50 HIS 0.004 0.001 HIS B 92 PHE 0.007 0.001 PHE B 72 TYR 0.021 0.001 TYR M 501 ARG 0.003 0.000 ARG M 408 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1672 Ramachandran restraints generated. 836 Oldfield, 0 Emsley, 836 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1672 Ramachandran restraints generated. 836 Oldfield, 0 Emsley, 836 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 160 residues out of total 717 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 21 poor density : 139 time to evaluate : 0.735 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 84 ARG cc_start: 0.7682 (mtm-85) cc_final: 0.7214 (mtm180) REVERT: D 82 GLU cc_start: 0.7241 (pm20) cc_final: 0.6618 (pm20) REVERT: E 439 ASN cc_start: 0.7814 (t0) cc_final: 0.7454 (t0) REVERT: E 501 TYR cc_start: 0.7340 (m-10) cc_final: 0.7083 (m-10) outliers start: 21 outliers final: 13 residues processed: 147 average time/residue: 0.6812 time to fit residues: 109.3767 Evaluate side-chains 160 residues out of total 717 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 13 poor density : 147 time to evaluate : 0.780 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 18 VAL Chi-restraints excluded: chain A residue 96 CYS Chi-restraints excluded: chain B residue 30 SER Chi-restraints excluded: chain B residue 33 SER Chi-restraints excluded: chain B residue 77 SER Chi-restraints excluded: chain M residue 477 ASN Chi-restraints excluded: chain C residue 17 SER Chi-restraints excluded: chain D residue 7 SER Chi-restraints excluded: chain D residue 13 LEU Chi-restraints excluded: chain E residue 367 VAL Chi-restraints excluded: chain E residue 370 ASN Chi-restraints excluded: chain E residue 385 THR Chi-restraints excluded: chain E residue 461 LEU Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 82 random chunks: chunk 8 optimal weight: 0.9990 chunk 45 optimal weight: 0.5980 chunk 57 optimal weight: 1.9990 chunk 44 optimal weight: 0.6980 chunk 66 optimal weight: 0.0570 chunk 79 optimal weight: 1.9990 chunk 49 optimal weight: 4.9990 chunk 48 optimal weight: 0.9980 chunk 36 optimal weight: 0.5980 chunk 31 optimal weight: 0.9980 chunk 47 optimal weight: 0.7980 overall best weight: 0.5498 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 59 ASN M 439 ASN ** M 448 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 450 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 119 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 6 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 39 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7480 moved from start: 0.1703 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.034 6900 Z= 0.241 Angle : 0.565 12.563 9374 Z= 0.290 Chirality : 0.045 0.165 1019 Planarity : 0.004 0.056 1203 Dihedral : 5.017 35.397 1063 Min Nonbonded Distance : 2.166 Molprobity Statistics. All-atom Clashscore : 6.97 Ramachandran Plot: Outliers : 0.24 % Allowed : 5.98 % Favored : 93.78 % Rotamer: Outliers : 2.65 % Allowed : 18.41 % Favored : 78.94 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 5.00 % Cis-general : 0.00 % Twisted Proline : 2.50 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.20 (0.28), residues: 836 helix: -4.55 (0.36), residues: 44 sheet: 0.90 (0.31), residues: 280 loop : -1.53 (0.26), residues: 512 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.002 TRP C 50 HIS 0.004 0.002 HIS B 92 PHE 0.009 0.001 PHE E 377 TYR 0.022 0.001 TYR M 351 ARG 0.002 0.000 ARG M 408 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1672 Ramachandran restraints generated. 836 Oldfield, 0 Emsley, 836 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1672 Ramachandran restraints generated. 836 Oldfield, 0 Emsley, 836 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 153 residues out of total 717 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 19 poor density : 134 time to evaluate : 0.704 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: C 81 MET cc_start: 0.6556 (tmm) cc_final: 0.6016 (tmm) REVERT: D 82 GLU cc_start: 0.7246 (pm20) cc_final: 0.6648 (pm20) REVERT: E 439 ASN cc_start: 0.7827 (t0) cc_final: 0.7465 (t0) REVERT: E 501 TYR cc_start: 0.7351 (m-10) cc_final: 0.7094 (m-10) outliers start: 19 outliers final: 16 residues processed: 141 average time/residue: 0.7334 time to fit residues: 112.3197 Evaluate side-chains 150 residues out of total 717 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 16 poor density : 134 time to evaluate : 0.753 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 18 VAL Chi-restraints excluded: chain A residue 96 CYS Chi-restraints excluded: chain A residue 121 THR Chi-restraints excluded: chain B residue 30 SER Chi-restraints excluded: chain B residue 33 SER Chi-restraints excluded: chain M residue 450 ASN Chi-restraints excluded: chain M residue 477 ASN Chi-restraints excluded: chain C residue 17 SER Chi-restraints excluded: chain C residue 110 LEU Chi-restraints excluded: chain D residue 7 SER Chi-restraints excluded: chain D residue 13 LEU Chi-restraints excluded: chain E residue 367 VAL Chi-restraints excluded: chain E residue 370 ASN Chi-restraints excluded: chain E residue 385 THR Chi-restraints excluded: chain E residue 434 ILE Chi-restraints excluded: chain E residue 461 LEU Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 82 random chunks: chunk 23 optimal weight: 0.9990 chunk 15 optimal weight: 0.9980 chunk 50 optimal weight: 2.9990 chunk 53 optimal weight: 0.8980 chunk 39 optimal weight: 0.9990 chunk 7 optimal weight: 3.9990 chunk 62 optimal weight: 0.6980 chunk 71 optimal weight: 1.9990 chunk 75 optimal weight: 5.9990 chunk 69 optimal weight: 0.0020 chunk 73 optimal weight: 0.3980 overall best weight: 0.5988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 59 ASN M 439 ASN ** M 448 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 450 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 119 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 6 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 39 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7484 moved from start: 0.1744 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.039 6900 Z= 0.258 Angle : 0.564 12.225 9374 Z= 0.290 Chirality : 0.045 0.174 1019 Planarity : 0.004 0.057 1203 Dihedral : 5.027 35.276 1063 Min Nonbonded Distance : 2.169 Molprobity Statistics. All-atom Clashscore : 6.90 Ramachandran Plot: Outliers : 0.24 % Allowed : 5.98 % Favored : 93.78 % Rotamer: Outliers : 3.35 % Allowed : 17.99 % Favored : 78.66 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 5.00 % Cis-general : 0.00 % Twisted Proline : 2.50 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.21 (0.28), residues: 836 helix: -4.56 (0.35), residues: 44 sheet: 0.90 (0.31), residues: 282 loop : -1.55 (0.26), residues: 510 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.018 0.002 TRP C 50 HIS 0.004 0.002 HIS D 92 PHE 0.009 0.001 PHE E 377 TYR 0.022 0.001 TYR M 351 ARG 0.002 0.000 ARG A 102 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1672 Ramachandran restraints generated. 836 Oldfield, 0 Emsley, 836 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1672 Ramachandran restraints generated. 836 Oldfield, 0 Emsley, 836 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 158 residues out of total 717 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 24 poor density : 134 time to evaluate : 0.710 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: C 81 MET cc_start: 0.6561 (tmm) cc_final: 0.6048 (tmm) REVERT: D 82 GLU cc_start: 0.7265 (pm20) cc_final: 0.6679 (pm20) REVERT: E 439 ASN cc_start: 0.7837 (t0) cc_final: 0.7468 (t0) REVERT: E 501 TYR cc_start: 0.7355 (m-10) cc_final: 0.7101 (m-10) outliers start: 24 outliers final: 21 residues processed: 143 average time/residue: 0.6837 time to fit residues: 106.6673 Evaluate side-chains 155 residues out of total 717 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 21 poor density : 134 time to evaluate : 0.713 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 18 VAL Chi-restraints excluded: chain A residue 96 CYS Chi-restraints excluded: chain A residue 121 THR Chi-restraints excluded: chain B residue 30 SER Chi-restraints excluded: chain B residue 33 SER Chi-restraints excluded: chain B residue 57 THR Chi-restraints excluded: chain B residue 77 SER Chi-restraints excluded: chain M residue 438 SER Chi-restraints excluded: chain M residue 450 ASN Chi-restraints excluded: chain M residue 477 ASN Chi-restraints excluded: chain M residue 480 CYS Chi-restraints excluded: chain C residue 17 SER Chi-restraints excluded: chain C residue 110 LEU Chi-restraints excluded: chain C residue 111 ILE Chi-restraints excluded: chain D residue 7 SER Chi-restraints excluded: chain D residue 13 LEU Chi-restraints excluded: chain E residue 367 VAL Chi-restraints excluded: chain E residue 370 ASN Chi-restraints excluded: chain E residue 385 THR Chi-restraints excluded: chain E residue 434 ILE Chi-restraints excluded: chain E residue 461 LEU Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 82 random chunks: chunk 75 optimal weight: 1.9990 chunk 44 optimal weight: 0.8980 chunk 32 optimal weight: 0.9980 chunk 57 optimal weight: 1.9990 chunk 22 optimal weight: 0.9990 chunk 66 optimal weight: 0.9990 chunk 69 optimal weight: 0.0270 chunk 73 optimal weight: 2.9990 chunk 48 optimal weight: 0.0070 chunk 77 optimal weight: 0.5980 chunk 47 optimal weight: 0.9990 overall best weight: 0.5056 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 59 ASN M 388 ASN M 439 ASN ** M 448 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 450 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 119 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 6 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 39 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7476 moved from start: 0.1801 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.037 6900 Z= 0.227 Angle : 0.568 13.219 9374 Z= 0.291 Chirality : 0.044 0.171 1019 Planarity : 0.004 0.056 1203 Dihedral : 4.953 35.275 1063 Min Nonbonded Distance : 2.172 Molprobity Statistics. All-atom Clashscore : 6.97 Ramachandran Plot: Outliers : 0.24 % Allowed : 5.50 % Favored : 94.26 % Rotamer: Outliers : 3.49 % Allowed : 17.99 % Favored : 78.52 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 5.00 % Cis-general : 0.00 % Twisted Proline : 2.50 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.18 (0.28), residues: 836 helix: -4.54 (0.36), residues: 44 sheet: 0.93 (0.31), residues: 283 loop : -1.53 (0.26), residues: 509 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.022 0.002 TRP C 50 HIS 0.004 0.001 HIS B 92 PHE 0.009 0.001 PHE E 377 TYR 0.023 0.001 TYR M 351 ARG 0.002 0.000 ARG M 408 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1672 Ramachandran restraints generated. 836 Oldfield, 0 Emsley, 836 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1672 Ramachandran restraints generated. 836 Oldfield, 0 Emsley, 836 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 162 residues out of total 717 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 25 poor density : 137 time to evaluate : 0.954 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 121 THR cc_start: 0.8321 (OUTLIER) cc_final: 0.8022 (p) REVERT: C 81 MET cc_start: 0.6528 (tmm) cc_final: 0.6007 (tmm) REVERT: C 119 GLN cc_start: 0.7110 (OUTLIER) cc_final: 0.6871 (pm20) REVERT: D 82 GLU cc_start: 0.7263 (pm20) cc_final: 0.6680 (pm20) REVERT: E 439 ASN cc_start: 0.7825 (t0) cc_final: 0.7445 (t0) REVERT: E 501 TYR cc_start: 0.7343 (m-10) cc_final: 0.7086 (m-10) outliers start: 25 outliers final: 20 residues processed: 149 average time/residue: 0.7032 time to fit residues: 114.3283 Evaluate side-chains 159 residues out of total 717 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 22 poor density : 137 time to evaluate : 0.743 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 18 VAL Chi-restraints excluded: chain A residue 96 CYS Chi-restraints excluded: chain A residue 121 THR Chi-restraints excluded: chain B residue 30 SER Chi-restraints excluded: chain B residue 33 SER Chi-restraints excluded: chain B residue 57 THR Chi-restraints excluded: chain B residue 77 SER Chi-restraints excluded: chain M residue 399 SER Chi-restraints excluded: chain M residue 438 SER Chi-restraints excluded: chain M residue 450 ASN Chi-restraints excluded: chain M residue 477 ASN Chi-restraints excluded: chain M residue 480 CYS Chi-restraints excluded: chain C residue 17 SER Chi-restraints excluded: chain C residue 110 LEU Chi-restraints excluded: chain C residue 111 ILE Chi-restraints excluded: chain C residue 119 GLN Chi-restraints excluded: chain D residue 7 SER Chi-restraints excluded: chain D residue 13 LEU Chi-restraints excluded: chain E residue 367 VAL Chi-restraints excluded: chain E residue 370 ASN Chi-restraints excluded: chain E residue 434 ILE Chi-restraints excluded: chain E residue 461 LEU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 82 random chunks: chunk 36 optimal weight: 0.9980 chunk 54 optimal weight: 3.9990 chunk 81 optimal weight: 1.9990 chunk 75 optimal weight: 3.9990 chunk 65 optimal weight: 0.5980 chunk 6 optimal weight: 0.3980 chunk 50 optimal weight: 2.9990 chunk 39 optimal weight: 0.8980 chunk 51 optimal weight: 0.8980 chunk 69 optimal weight: 0.6980 chunk 19 optimal weight: 1.9990 overall best weight: 0.6980 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 59 ASN M 388 ASN M 439 ASN ** M 448 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 450 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 116 ASN ** C 119 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 6 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 39 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7492 moved from start: 0.1820 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.040 6900 Z= 0.293 Angle : 0.589 13.263 9374 Z= 0.302 Chirality : 0.045 0.174 1019 Planarity : 0.004 0.056 1203 Dihedral : 5.073 35.258 1063 Min Nonbonded Distance : 2.175 Molprobity Statistics. All-atom Clashscore : 7.28 Ramachandran Plot: Outliers : 0.24 % Allowed : 5.62 % Favored : 94.14 % Rotamer: Outliers : 3.35 % Allowed : 17.99 % Favored : 78.66 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 5.00 % Cis-general : 0.00 % Twisted Proline : 2.50 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.22 (0.28), residues: 836 helix: -4.72 (0.31), residues: 38 sheet: 0.88 (0.31), residues: 284 loop : -1.58 (0.25), residues: 514 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.028 0.002 TRP C 50 HIS 0.005 0.002 HIS D 92 PHE 0.009 0.001 PHE M 377 TYR 0.023 0.001 TYR M 351 ARG 0.002 0.000 ARG A 102 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1672 Ramachandran restraints generated. 836 Oldfield, 0 Emsley, 836 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1672 Ramachandran restraints generated. 836 Oldfield, 0 Emsley, 836 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 156 residues out of total 717 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 24 poor density : 132 time to evaluate : 0.848 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 121 THR cc_start: 0.8342 (OUTLIER) cc_final: 0.8045 (p) REVERT: C 81 MET cc_start: 0.6517 (tmm) cc_final: 0.6000 (tmm) REVERT: D 82 GLU cc_start: 0.7295 (pm20) cc_final: 0.6703 (pm20) REVERT: E 439 ASN cc_start: 0.7845 (t0) cc_final: 0.7540 (t0) REVERT: E 501 TYR cc_start: 0.7367 (m-10) cc_final: 0.7127 (m-10) outliers start: 24 outliers final: 20 residues processed: 145 average time/residue: 0.7214 time to fit residues: 113.5754 Evaluate side-chains 153 residues out of total 717 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 21 poor density : 132 time to evaluate : 0.721 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 18 VAL Chi-restraints excluded: chain A residue 96 CYS Chi-restraints excluded: chain A residue 121 THR Chi-restraints excluded: chain B residue 30 SER Chi-restraints excluded: chain B residue 33 SER Chi-restraints excluded: chain B residue 57 THR Chi-restraints excluded: chain B residue 77 SER Chi-restraints excluded: chain M residue 385 THR Chi-restraints excluded: chain M residue 438 SER Chi-restraints excluded: chain M residue 450 ASN Chi-restraints excluded: chain M residue 477 ASN Chi-restraints excluded: chain M residue 480 CYS Chi-restraints excluded: chain C residue 17 SER Chi-restraints excluded: chain C residue 110 LEU Chi-restraints excluded: chain C residue 111 ILE Chi-restraints excluded: chain D residue 7 SER Chi-restraints excluded: chain D residue 13 LEU Chi-restraints excluded: chain E residue 367 VAL Chi-restraints excluded: chain E residue 370 ASN Chi-restraints excluded: chain E residue 434 ILE Chi-restraints excluded: chain E residue 461 LEU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 82 random chunks: chunk 59 optimal weight: 1.9990 chunk 9 optimal weight: 1.9990 chunk 18 optimal weight: 0.7980 chunk 65 optimal weight: 0.0980 chunk 27 optimal weight: 0.0670 chunk 66 optimal weight: 0.6980 chunk 8 optimal weight: 2.9990 chunk 12 optimal weight: 1.9990 chunk 57 optimal weight: 0.6980 chunk 3 optimal weight: 0.6980 chunk 47 optimal weight: 0.0020 overall best weight: 0.3126 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 59 ASN M 439 ASN ** M 448 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 450 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 119 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 6 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 39 GLN ** 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 = 0.4108 r_free = 0.4108 target = 0.149946 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 35)----------------| | r_work = 0.3838 r_free = 0.3838 target = 0.127966 restraints weight = 10319.786| |-----------------------------------------------------------------------------| r_work (start): 0.3828 rms_B_bonded: 2.38 r_work: 0.3716 rms_B_bonded: 2.77 restraints_weight: 0.5000 r_work: 0.3565 rms_B_bonded: 4.85 restraints_weight: 0.2500 r_work (final): 0.3565 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7867 moved from start: 0.1913 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.034 6900 Z= 0.174 Angle : 0.550 12.890 9374 Z= 0.281 Chirality : 0.044 0.166 1019 Planarity : 0.004 0.058 1203 Dihedral : 4.823 35.347 1063 Min Nonbonded Distance : 2.176 Molprobity Statistics. All-atom Clashscore : 6.52 Ramachandran Plot: Outliers : 0.24 % Allowed : 4.90 % Favored : 94.86 % Rotamer: Outliers : 2.65 % Allowed : 18.83 % Favored : 78.52 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 5.00 % Cis-general : 0.00 % Twisted Proline : 2.50 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.14 (0.28), residues: 836 helix: -4.51 (0.37), residues: 44 sheet: 0.97 (0.31), residues: 286 loop : -1.53 (0.26), residues: 506 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.024 0.001 TRP C 50 HIS 0.003 0.001 HIS D 92 PHE 0.015 0.001 PHE E 392 TYR 0.023 0.001 TYR M 351 ARG 0.002 0.000 ARG A 102 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 3267.39 seconds wall clock time: 59 minutes 34.99 seconds (3574.99 seconds total)