Starting phenix.real_space_refine on Thu Aug 6 03:03:43 2026 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/9luv_63406/08_2026/9luv_63406.cif Found real_map, /net/cci-nas-00/data/ceres_data/9luv_63406/08_2026/9luv_63406.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=2.9 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/cci-nas-00/data/ceres_data/9luv_63406/08_2026/9luv_63406.map" default_real_map = "/net/cci-nas-00/data/ceres_data/9luv_63406/08_2026/9luv_63406.map" model { file = "/net/cci-nas-00/data/ceres_data/9luv_63406/08_2026/9luv_63406.cif" } default_model = "/net/cci-nas-00/data/ceres_data/9luv_63406/08_2026/9luv_63406.cif" } resolution = 2.9 write_initial_geo_file = False refinement { macro_cycles = 10 } 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= 0.005 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: 5 Type Number sf(0) Gaussians P 4 5.49 5 S 56 5.16 5 C 8064 2.51 5 N 2120 2.21 5 O 2442 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 4 residue(s): 0.01s Monomer Library directory: "/net/cci-filer3/home/dcliebschner/04_cryoem/Phenix-2.2rc3-6140/lib/python3.11/site-packages/chem_data/mon_lib" Total number of atoms: 12686 Number of models: 1 Model: "" Number of chains: 16 Chain: "A" Number of atoms: 6089 Number of conformers: 1 Conformer: "" Number of residues, atoms: 755, 6089 Classifications: {'peptide': 755} Link IDs: {'CIS': 1, 'PCIS': 1, 'PTRANS': 32, 'TRANS': 720} Chain breaks: 2 Chain: "B" Number of atoms: 6089 Number of conformers: 1 Conformer: "" Number of residues, atoms: 755, 6089 Classifications: {'peptide': 755} Link IDs: {'CIS': 1, 'PCIS': 1, 'PTRANS': 32, 'TRANS': 720} Chain breaks: 2 Chain: "C" Number of atoms: 61 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 61 Classifications: {'RNA': 3} Modifications used: {'5*END': 1, 'rna2p_pyr': 1, 'rna3p': 1, 'rna3p_pyr': 1} Link IDs: {'rna3p': 2} Chain: "D" Number of atoms: 61 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 61 Classifications: {'RNA': 3} Modifications used: {'5*END': 1, 'rna2p_pyr': 1, 'rna3p': 1, 'rna3p_pyr': 1} Link IDs: {'rna3p': 2} Chain: "E" Number of atoms: 39 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 39 Unusual residues: {'BMA': 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: "F" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "G" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "H" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "I" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "J" Number of atoms: 39 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 39 Unusual residues: {'BMA': 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: "K" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "L" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "M" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "N" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "A" Number of atoms: 42 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 42 Unusual residues: {'NAG': 3} 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: "B" Number of atoms: 42 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 42 Unusual residues: {'NAG': 3} 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: 2.95, per 1000 atoms: 0.23 Number of scatterers: 12686 At special positions: 0 Unit cell: (98.77, 130.31, 102.92, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 5 Type Number sf(0) S 56 16.00 P 4 15.00 O 2442 8.00 N 2120 7.00 C 8064 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=16, symmetry=0 Simple disulfide: pdb=" SG CYS A 36 " - pdb=" SG CYS A 51 " distance=2.03 Simple disulfide: pdb=" SG CYS A 98 " - pdb=" SG CYS A 475 " distance=2.03 Simple disulfide: pdb=" SG CYS A 100 " - pdb=" SG CYS A 112 " distance=2.03 Simple disulfide: pdb=" SG CYS A 183 " - pdb=" SG CYS A 189 " distance=2.03 Simple disulfide: pdb=" SG CYS A 260 " - pdb=" SG CYS A 273 " distance=2.03 Simple disulfide: pdb=" SG CYS A 263 " - pdb=" SG CYS A 270 " distance=2.03 Simple disulfide: pdb=" SG CYS A 491 " - pdb=" SG CYS A 521 " distance=2.03 Simple disulfide: pdb=" SG CYS A 787 " - pdb=" SG CYS A 814 " distance=2.03 Simple disulfide: pdb=" SG CYS B 36 " - pdb=" SG CYS B 51 " distance=2.03 Simple disulfide: pdb=" SG CYS B 98 " - pdb=" SG CYS B 475 " distance=2.03 Simple disulfide: pdb=" SG CYS B 100 " - pdb=" SG CYS B 112 " distance=2.03 Simple disulfide: pdb=" SG CYS B 183 " - pdb=" SG CYS B 189 " distance=2.03 Simple disulfide: pdb=" SG CYS B 260 " - pdb=" SG CYS B 273 " distance=2.03 Simple disulfide: pdb=" SG CYS B 263 " - pdb=" SG CYS B 270 " distance=2.03 Simple disulfide: pdb=" SG CYS B 491 " - pdb=" SG CYS B 521 " distance=2.03 Simple disulfide: pdb=" SG CYS B 787 " - pdb=" SG CYS B 814 " distance=2.03 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 Links applied BETA1-4 " NAG E 1 " - " NAG E 2 " " NAG E 2 " - " BMA E 3 " " NAG F 1 " - " NAG F 2 " " NAG G 1 " - " NAG G 2 " " NAG H 1 " - " NAG H 2 " " NAG I 1 " - " NAG I 2 " " NAG J 1 " - " NAG J 2 " " NAG J 2 " - " BMA J 3 " " NAG K 1 " - " NAG K 2 " " NAG L 1 " - " NAG L 2 " " NAG M 1 " - " NAG M 2 " " NAG N 1 " - " NAG N 2 " NAG-ASN " NAG A 901 " - " ASN A 679 " " NAG A 902 " - " ASN A 413 " " NAG A 903 " - " ASN A 534 " " NAG B 901 " - " ASN B 679 " " NAG B 902 " - " ASN B 413 " " NAG B 903 " - " ASN B 534 " " NAG E 1 " - " ASN A 523 " " NAG F 1 " - " ASN A 69 " " NAG G 1 " - " ASN A 215 " " NAG H 1 " - " ASN A 361 " " NAG I 1 " - " ASN A 590 " " NAG J 1 " - " ASN B 523 " " NAG K 1 " - " ASN B 69 " " NAG L 1 " - " ASN B 215 " " NAG M 1 " - " ASN B 361 " " NAG N 1 " - " ASN B 590 " Time building additional restraints: 1.10 Conformation dependent library (CDL) restraints added in 533.7 milliseconds 2996 Ramachandran restraints generated. 1498 Oldfield, 0 Emsley, 1498 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 2928 Finding SS restraints... Secondary structure from input PDB file: 40 helices and 10 sheets defined 16.0% alpha, 8.9% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 0.42 Creating SS restraints... Processing helix chain 'A' and resid 81 through 86 removed outlier: 3.593A pdb=" N PHE A 85 " --> pdb=" O PRO A 82 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N HIS A 86 " --> pdb=" O ALA A 83 " (cutoff:3.500A) Processing helix chain 'A' and resid 164 through 169 Processing helix chain 'A' and resid 170 through 172 No H-bonds generated for 'chain 'A' and resid 170 through 172' Processing helix chain 'A' and resid 273 through 277 Processing helix chain 'A' and resid 306 through 311 Processing helix chain 'A' and resid 326 through 333 removed outlier: 3.807A pdb=" N GLY A 331 " --> pdb=" O ALA A 327 " (cutoff:3.500A) removed outlier: 3.571A pdb=" N ASP A 332 " --> pdb=" O LYS A 328 " (cutoff:3.500A) Processing helix chain 'A' and resid 334 through 339 removed outlier: 3.532A pdb=" N HIS A 337 " --> pdb=" O LYS A 334 " (cutoff:3.500A) Processing helix chain 'A' and resid 363 through 369 removed outlier: 3.502A pdb=" N PHE A 366 " --> pdb=" O SER A 363 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N SER A 367 " --> pdb=" O GLN A 364 " (cutoff:3.500A) Processing helix chain 'A' and resid 387 through 394 Proline residue: A 392 - end of helix Processing helix chain 'A' and resid 414 through 420 removed outlier: 4.100A pdb=" N GLN A 419 " --> pdb=" O MET A 416 " (cutoff:3.500A) Processing helix chain 'A' and resid 576 through 582 removed outlier: 3.772A pdb=" N PHE A 580 " --> pdb=" O ASN A 576 " (cutoff:3.500A) removed outlier: 4.080A pdb=" N SER A 582 " --> pdb=" O HIS A 578 " (cutoff:3.500A) Processing helix chain 'A' and resid 590 through 594 removed outlier: 3.776A pdb=" N ASN A 594 " --> pdb=" O PHE A 591 " (cutoff:3.500A) Processing helix chain 'A' and resid 630 through 635 removed outlier: 4.163A pdb=" N LEU A 634 " --> pdb=" O HIS A 630 " (cutoff:3.500A) Processing helix chain 'A' and resid 692 through 697 removed outlier: 3.788A pdb=" N ARG A 696 " --> pdb=" O GLU A 693 " (cutoff:3.500A) Processing helix chain 'A' and resid 717 through 722 Processing helix chain 'A' and resid 763 through 767 Processing helix chain 'A' and resid 768 through 774 removed outlier: 4.068A pdb=" N ASN A 774 " --> pdb=" O ASN A 770 " (cutoff:3.500A) Processing helix chain 'A' and resid 788 through 790 No H-bonds generated for 'chain 'A' and resid 788 through 790' Processing helix chain 'A' and resid 791 through 799 removed outlier: 3.664A pdb=" N GLN A 799 " --> pdb=" O VAL A 795 " (cutoff:3.500A) Processing helix chain 'A' and resid 817 through 821 removed outlier: 3.680A pdb=" N HIS A 820 " --> pdb=" O PRO A 817 " (cutoff:3.500A) removed outlier: 3.623A pdb=" N LYS A 821 " --> pdb=" O GLY A 818 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 817 through 821' Processing helix chain 'B' and resid 81 through 86 removed outlier: 3.592A pdb=" N PHE B 85 " --> pdb=" O PRO B 82 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N HIS B 86 " --> pdb=" O ALA B 83 " (cutoff:3.500A) Processing helix chain 'B' and resid 164 through 169 Processing helix chain 'B' and resid 170 through 172 No H-bonds generated for 'chain 'B' and resid 170 through 172' Processing helix chain 'B' and resid 273 through 277 Processing helix chain 'B' and resid 306 through 311 Processing helix chain 'B' and resid 326 through 333 removed outlier: 3.807A pdb=" N GLY B 331 " --> pdb=" O ALA B 327 " (cutoff:3.500A) removed outlier: 3.571A pdb=" N ASP B 332 " --> pdb=" O LYS B 328 " (cutoff:3.500A) Processing helix chain 'B' and resid 334 through 339 removed outlier: 3.532A pdb=" N HIS B 337 " --> pdb=" O LYS B 334 " (cutoff:3.500A) Processing helix chain 'B' and resid 363 through 369 removed outlier: 3.502A pdb=" N PHE B 366 " --> pdb=" O SER B 363 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N SER B 367 " --> pdb=" O GLN B 364 " (cutoff:3.500A) Processing helix chain 'B' and resid 387 through 394 Proline residue: B 392 - end of helix Processing helix chain 'B' and resid 414 through 420 removed outlier: 4.100A pdb=" N GLN B 419 " --> pdb=" O MET B 416 " (cutoff:3.500A) Processing helix chain 'B' and resid 576 through 582 removed outlier: 3.772A pdb=" N PHE B 580 " --> pdb=" O ASN B 576 " (cutoff:3.500A) removed outlier: 4.080A pdb=" N SER B 582 " --> pdb=" O HIS B 578 " (cutoff:3.500A) Processing helix chain 'B' and resid 590 through 594 removed outlier: 3.776A pdb=" N ASN B 594 " --> pdb=" O PHE B 591 " (cutoff:3.500A) Processing helix chain 'B' and resid 630 through 635 removed outlier: 4.162A pdb=" N LEU B 634 " --> pdb=" O HIS B 630 " (cutoff:3.500A) Processing helix chain 'B' and resid 692 through 697 removed outlier: 3.788A pdb=" N ARG B 696 " --> pdb=" O GLU B 693 " (cutoff:3.500A) Processing helix chain 'B' and resid 717 through 722 Processing helix chain 'B' and resid 763 through 767 Processing helix chain 'B' and resid 768 through 774 removed outlier: 4.067A pdb=" N ASN B 774 " --> pdb=" O ASN B 770 " (cutoff:3.500A) Processing helix chain 'B' and resid 788 through 790 No H-bonds generated for 'chain 'B' and resid 788 through 790' Processing helix chain 'B' and resid 791 through 799 removed outlier: 3.664A pdb=" N GLN B 799 " --> pdb=" O VAL B 795 " (cutoff:3.500A) Processing helix chain 'B' and resid 817 through 821 removed outlier: 3.681A pdb=" N HIS B 820 " --> pdb=" O PRO B 817 " (cutoff:3.500A) removed outlier: 3.622A pdb=" N LYS B 821 " --> pdb=" O GLY B 818 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 817 through 821' Processing sheet with id=AA1, first strand: chain 'A' and resid 37 through 41 removed outlier: 6.499A pdb=" N VAL A 47 " --> pdb=" O ASN A 69 " (cutoff:3.500A) removed outlier: 7.922A pdb=" N THR A 71 " --> pdb=" O VAL A 47 " (cutoff:3.500A) removed outlier: 7.230A pdb=" N VAL A 49 " --> pdb=" O THR A 71 " (cutoff:3.500A) removed outlier: 6.557A pdb=" N ILE A 94 " --> pdb=" O TYR A 133 " (cutoff:3.500A) removed outlier: 6.814A pdb=" N LEU A 153 " --> pdb=" O TYR A 178 " (cutoff:3.500A) removed outlier: 6.879A pdb=" N LEU A 209 " --> pdb=" O TYR A 231 " (cutoff:3.500A) removed outlier: 6.628A pdb=" N LEU A 375 " --> pdb=" O ASP A 403 " (cutoff:3.500A) removed outlier: 6.917A pdb=" N LEU A 522 " --> pdb=" O ASP A 548 " (cutoff:3.500A) removed outlier: 6.563A pdb=" N LEU A 571 " --> pdb=" O MET A 602 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'A' and resid 162 through 163 Processing sheet with id=AA3, first strand: chain 'A' and resid 357 through 359 removed outlier: 6.778A pdb=" N ALA A 358 " --> pdb=" O GLU A 384 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N ILE A 411 " --> pdb=" O LYS A 383 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'A' and resid 530 through 531 removed outlier: 3.536A pdb=" N GLN A 531 " --> pdb=" O ARG A 553 " (cutoff:3.500A) No H-bonds generated for sheet with id=AA4 Processing sheet with id=AA5, first strand: chain 'A' and resid 727 through 729 removed outlier: 7.229A pdb=" N LEU A 728 " --> pdb=" O ASP A 753 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N LEU A 752 " --> pdb=" O MET A 777 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N LEU A 779 " --> pdb=" O LEU A 752 " (cutoff:3.500A) No H-bonds generated for sheet with id=AA5 Processing sheet with id=AA6, first strand: chain 'B' and resid 37 through 41 removed outlier: 6.499A pdb=" N VAL B 47 " --> pdb=" O ASN B 69 " (cutoff:3.500A) removed outlier: 7.922A pdb=" N THR B 71 " --> pdb=" O VAL B 47 " (cutoff:3.500A) removed outlier: 7.230A pdb=" N VAL B 49 " --> pdb=" O THR B 71 " (cutoff:3.500A) removed outlier: 6.557A pdb=" N ILE B 94 " --> pdb=" O TYR B 133 " (cutoff:3.500A) removed outlier: 6.814A pdb=" N LEU B 153 " --> pdb=" O TYR B 178 " (cutoff:3.500A) removed outlier: 6.878A pdb=" N LEU B 209 " --> pdb=" O TYR B 231 " (cutoff:3.500A) removed outlier: 6.628A pdb=" N LEU B 375 " --> pdb=" O ASP B 403 " (cutoff:3.500A) removed outlier: 6.916A pdb=" N LEU B 522 " --> pdb=" O ASP B 548 " (cutoff:3.500A) removed outlier: 6.563A pdb=" N LEU B 571 " --> pdb=" O MET B 602 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'B' and resid 162 through 163 Processing sheet with id=AA8, first strand: chain 'B' and resid 357 through 359 removed outlier: 6.778A pdb=" N ALA B 358 " --> pdb=" O GLU B 384 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N ILE B 411 " --> pdb=" O LYS B 383 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'B' and resid 530 through 531 removed outlier: 3.537A pdb=" N GLN B 531 " --> pdb=" O ARG B 553 " (cutoff:3.500A) No H-bonds generated for sheet with id=AA9 Processing sheet with id=AB1, first strand: chain 'B' and resid 727 through 729 removed outlier: 7.230A pdb=" N LEU B 728 " --> pdb=" O ASP B 753 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N LEU B 752 " --> pdb=" O MET B 777 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N LEU B 779 " --> pdb=" O LEU B 752 " (cutoff:3.500A) No H-bonds generated for sheet with id=AB1 142 hydrogen bonds defined for protein. 294 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: 1.76 Time building geometry restraints manager: 1.47 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.22 - 1.34: 3995 1.34 - 1.46: 2047 1.46 - 1.58: 6820 1.58 - 1.69: 8 1.69 - 1.81: 76 Bond restraints: 12946 Sorted by residual: bond pdb=" CA ILE A 313 " pdb=" CB ILE A 313 " ideal model delta sigma weight residual 1.540 1.527 0.013 1.36e-02 5.41e+03 9.50e-01 bond pdb=" C1' C D 3 " pdb=" N1 C D 3 " ideal model delta sigma weight residual 1.464 1.475 -0.011 1.40e-02 5.10e+03 6.28e-01 bond pdb=" C1' C C 3 " pdb=" N1 C C 3 " ideal model delta sigma weight residual 1.464 1.474 -0.010 1.40e-02 5.10e+03 5.50e-01 bond pdb=" C SER B 391 " pdb=" N PRO B 392 " ideal model delta sigma weight residual 1.335 1.343 -0.008 1.28e-02 6.10e+03 4.07e-01 bond pdb=" N1 C D 3 " pdb=" C2 C D 3 " ideal model delta sigma weight residual 1.397 1.403 -0.006 1.00e-02 1.00e+04 3.24e-01 ... (remaining 12941 not shown) Histogram of bond angle deviations from ideal: 0.00 - 1.08: 17315 1.08 - 2.17: 166 2.17 - 3.25: 67 3.25 - 4.34: 8 4.34 - 5.42: 6 Bond angle restraints: 17562 Sorted by residual: angle pdb=" O5' C D 3 " pdb=" C5' C D 3 " pdb=" C4' C D 3 " ideal model delta sigma weight residual 109.40 112.14 -2.74 8.00e-01 1.56e+00 1.18e+01 angle pdb=" O5' C C 3 " pdb=" C5' C C 3 " pdb=" C4' C C 3 " ideal model delta sigma weight residual 109.40 112.13 -2.73 8.00e-01 1.56e+00 1.16e+01 angle pdb=" C1' C C 3 " pdb=" N1 C C 3 " pdb=" C2 C C 3 " ideal model delta sigma weight residual 118.80 122.34 -3.54 1.10e+00 8.26e-01 1.03e+01 angle pdb=" C1' C D 3 " pdb=" N1 C D 3 " pdb=" C2 C D 3 " ideal model delta sigma weight residual 118.80 122.31 -3.51 1.10e+00 8.26e-01 1.02e+01 angle pdb=" C2 C C 3 " pdb=" N1 C C 3 " pdb=" C6 C C 3 " ideal model delta sigma weight residual 120.30 119.30 1.00 4.00e-01 6.25e+00 6.25e+00 ... (remaining 17557 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 34.82: 8002 34.82 - 69.64: 264 69.64 - 104.46: 22 104.46 - 139.28: 0 139.28 - 174.10: 2 Dihedral angle restraints: 8290 sinusoidal: 3816 harmonic: 4474 Sorted by residual: dihedral pdb=" CB CYS A 263 " pdb=" SG CYS A 263 " pdb=" SG CYS A 270 " pdb=" CB CYS A 270 " ideal model delta sinusoidal sigma weight residual 93.00 170.55 -77.55 1 1.00e+01 1.00e-02 7.53e+01 dihedral pdb=" CB CYS B 263 " pdb=" SG CYS B 263 " pdb=" SG CYS B 270 " pdb=" CB CYS B 270 " ideal model delta sinusoidal sigma weight residual 93.00 170.54 -77.54 1 1.00e+01 1.00e-02 7.53e+01 dihedral pdb=" O4' C D 3 " pdb=" C1' C D 3 " pdb=" N1 C D 3 " pdb=" C2 C D 3 " ideal model delta sinusoidal sigma weight residual -128.00 46.10 -174.10 1 1.70e+01 3.46e-03 6.63e+01 ... (remaining 8287 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.027: 1253 0.027 - 0.054: 592 0.054 - 0.081: 125 0.081 - 0.108: 85 0.108 - 0.135: 57 Chirality restraints: 2112 Sorted by residual: chirality pdb=" C2' U D 2 " pdb=" C3' U D 2 " pdb=" O2' U D 2 " pdb=" C1' U D 2 " both_signs ideal model delta sigma weight residual False -2.62 -2.75 0.13 2.00e-01 2.50e+01 4.54e-01 chirality pdb=" CA VAL A 219 " pdb=" N VAL A 219 " pdb=" C VAL A 219 " pdb=" CB VAL A 219 " both_signs ideal model delta sigma weight residual False 2.44 2.58 -0.13 2.00e-01 2.50e+01 4.51e-01 chirality pdb=" CA VAL B 219 " pdb=" N VAL B 219 " pdb=" C VAL B 219 " pdb=" CB VAL B 219 " both_signs ideal model delta sigma weight residual False 2.44 2.57 -0.13 2.00e-01 2.50e+01 4.45e-01 ... (remaining 2109 not shown) Planarity restraints: 2198 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C CYS B 112 " -0.013 5.00e-02 4.00e+02 1.93e-02 5.93e-01 pdb=" N PRO B 113 " 0.033 5.00e-02 4.00e+02 pdb=" CA PRO B 113 " -0.010 5.00e-02 4.00e+02 pdb=" CD PRO B 113 " -0.011 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C CYS A 112 " -0.013 5.00e-02 4.00e+02 1.92e-02 5.92e-01 pdb=" N PRO A 113 " 0.033 5.00e-02 4.00e+02 pdb=" CA PRO A 113 " -0.010 5.00e-02 4.00e+02 pdb=" CD PRO A 113 " -0.011 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C SER A 434 " 0.012 5.00e-02 4.00e+02 1.81e-02 5.21e-01 pdb=" N PRO A 435 " -0.031 5.00e-02 4.00e+02 pdb=" CA PRO A 435 " 0.009 5.00e-02 4.00e+02 pdb=" CD PRO A 435 " 0.010 5.00e-02 4.00e+02 ... (remaining 2195 not shown) Histogram of nonbonded interaction distances: 2.23 - 2.76: 1904 2.76 - 3.30: 11316 3.30 - 3.83: 21023 3.83 - 4.37: 24968 4.37 - 4.90: 42847 Nonbonded interactions: 102058 Sorted by model distance: nonbonded pdb=" OG1 THR A 788 " pdb=" OD1 ASP A 790 " model vdw 2.230 3.040 nonbonded pdb=" OG1 THR B 788 " pdb=" OD1 ASP B 790 " model vdw 2.230 3.040 nonbonded pdb=" OD1 ASP B 572 " pdb=" OG SER B 574 " model vdw 2.355 3.040 nonbonded pdb=" OD1 ASP A 572 " pdb=" OG SER A 574 " model vdw 2.356 3.040 nonbonded pdb=" O LEU B 179 " pdb=" ND2 ASN B 214 " model vdw 2.367 3.120 ... (remaining 102053 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: 0.02 Found NCS groups: ncs_group { reference = chain 'A' selection = chain 'B' } ncs_group { reference = chain 'C' selection = chain 'D' } ncs_group { reference = chain 'E' selection = chain 'J' } ncs_group { reference = chain 'F' selection = chain 'G' selection = chain 'H' selection = chain 'I' selection = chain 'K' selection = chain 'L' selection = chain 'M' selection = chain 'N' } 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: 1.860 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: 0.250 Check model and map are aligned: 0.040 Set scattering table: 0.030 Process input model: 11.680 Find NCS groups from input model: 0.160 Set up NCS constraints: 0.020 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:5.770 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 19.820 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8513 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 : 0.001 0.014 12990 Z= 0.062 Angle : 0.368 5.422 17678 Z= 0.210 Chirality : 0.039 0.135 2112 Planarity : 0.002 0.019 2182 Dihedral : 15.796 174.103 5314 Min Nonbonded Distance : 2.230 Molprobity Statistics. All-atom Clashscore : 5.56 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.34 % Favored : 95.66 % Rotamer: Outliers : 0.28 % Allowed : 22.64 % Favored : 77.07 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.03 % Cis-general : 0.14 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -0.54 (0.23), residues: 1498 helix: -2.82 (0.36), residues: 126 sheet: -0.80 (0.37), residues: 276 loop : 0.17 (0.20), residues: 1096 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.001 0.000 ARG B 378 TYR 0.008 0.001 TYR B 184 PHE 0.007 0.001 PHE A 507 TRP 0.002 0.000 TRP A 796 HIS 0.006 0.000 HIS B 298 Details of bonding type rmsd/Z covalent geometry : bond 0.00110 / 0.06 (12946) covalent geometry : angle 0.36403 / 0.21 (17562) SS BOND : bond 0.00069 / 0.03 ( 16) SS BOND : angle 0.16904 / 0.11 ( 32) hydrogen bonds : bond 0.31595 / 21.87 ( 142) hydrogen bonds : angle 7.43576 / 5.47 ( 294) link_BETA1-4 : bond 0.00374 / 0.26 ( 12) link_BETA1-4 : angle 1.04575 / 0.63 ( 36) link_NAG-ASN : bond 0.00187 / 0.11 ( 16) link_NAG-ASN : angle 0.73835 / 0.49 ( 48) *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2996 Ramachandran restraints generated. 1498 Oldfield, 0 Emsley, 1498 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2996 Ramachandran restraints generated. 1498 Oldfield, 0 Emsley, 1498 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 210 residues out of total 1422 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 4 poor density : 206 time to evaluate : 0.521 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 191 VAL cc_start: 0.7978 (t) cc_final: 0.7549 (p) REVERT: A 276 ASN cc_start: 0.9285 (m-40) cc_final: 0.8539 (p0) REVERT: A 557 LEU cc_start: 0.9065 (mp) cc_final: 0.8824 (mm) REVERT: A 648 ASN cc_start: 0.8825 (m-40) cc_final: 0.8505 (m-40) REVERT: A 716 GLU cc_start: 0.8938 (tp30) cc_final: 0.8687 (tp30) REVERT: A 725 LEU cc_start: 0.9378 (tp) cc_final: 0.9142 (tm) REVERT: A 740 LYS cc_start: 0.9154 (ptmm) cc_final: 0.8846 (ptmm) REVERT: A 745 ASP cc_start: 0.8404 (m-30) cc_final: 0.8203 (m-30) REVERT: A 761 MET cc_start: 0.8525 (ppp) cc_final: 0.7787 (tmt) REVERT: A 797 TRP cc_start: 0.9116 (t60) cc_final: 0.8675 (t60) REVERT: B 191 VAL cc_start: 0.8017 (t) cc_final: 0.7579 (p) REVERT: B 551 ASN cc_start: 0.9322 (m110) cc_final: 0.8962 (m-40) REVERT: B 557 LEU cc_start: 0.9057 (mp) cc_final: 0.8815 (mm) REVERT: B 648 ASN cc_start: 0.8830 (m-40) cc_final: 0.8511 (m-40) REVERT: B 716 GLU cc_start: 0.8913 (tp30) cc_final: 0.8641 (tp30) REVERT: B 725 LEU cc_start: 0.9380 (tp) cc_final: 0.9132 (tm) REVERT: B 740 LYS cc_start: 0.9179 (ptmm) cc_final: 0.8884 (ptmm) REVERT: B 761 MET cc_start: 0.8560 (ppp) cc_final: 0.7791 (tmt) REVERT: B 785 PHE cc_start: 0.6069 (t80) cc_final: 0.5853 (t80) REVERT: B 797 TRP cc_start: 0.9130 (t60) cc_final: 0.8784 (t60) outliers start: 4 outliers final: 4 residues processed: 210 average time/residue: 0.6156 time to fit residues: 140.0129 Evaluate side-chains 81 residues out of total 1422 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 4 poor density : 77 time to evaluate : 0.509 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 313 ILE Chi-restraints excluded: chain A residue 812 VAL Chi-restraints excluded: chain B residue 313 ILE Chi-restraints excluded: chain B residue 812 VAL Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 150 random chunks: chunk 98 optimal weight: 6.9990 chunk 107 optimal weight: 7.9990 chunk 10 optimal weight: 0.0870 chunk 66 optimal weight: 6.9990 chunk 130 optimal weight: 3.9990 chunk 124 optimal weight: 5.9990 chunk 103 optimal weight: 3.9990 chunk 77 optimal weight: 8.9990 chunk 122 optimal weight: 0.9990 chunk 91 optimal weight: 7.9990 chunk 149 optimal weight: 0.0060 overall best weight: 1.8180 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... A 137 ASN A 323 GLN A 763 GLN B 137 ASN B 323 GLN B 763 GLN Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3713 r_free = 0.3713 target = 0.099701 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 45)----------------| | r_work = 0.3167 r_free = 0.3167 target = 0.069611 restraints weight = 26037.548| |-----------------------------------------------------------------------------| r_work (start): 0.3117 rms_B_bonded: 3.36 r_work: 0.2947 rms_B_bonded: 3.75 restraints_weight: 0.5000 r_work (final): 0.2947 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8487 moved from start: 0.2076 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.049 12990 Z= 0.183 Angle : 0.558 7.954 17678 Z= 0.286 Chirality : 0.043 0.136 2112 Planarity : 0.004 0.042 2182 Dihedral : 7.439 177.549 2258 Min Nonbonded Distance : 2.552 Molprobity Statistics. All-atom Clashscore : 5.44 Ramachandran Plot: Outliers : 0.13 % Allowed : 4.14 % Favored : 95.73 % Rotamer: Outliers : 2.53 % Allowed : 25.11 % Favored : 72.36 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.03 % Cis-general : 0.14 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -0.53 (0.23), residues: 1498 helix: -3.30 (0.29), residues: 150 sheet: -1.06 (0.36), residues: 280 loop : 0.44 (0.21), residues: 1068 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.007 0.001 ARG B 622 TYR 0.011 0.001 TYR A 751 PHE 0.028 0.002 PHE B 794 TRP 0.022 0.002 TRP A 793 HIS 0.005 0.001 HIS B 298 Details of bonding type rmsd/Z covalent geometry : bond 0.00429 / 0.18 (12946) covalent geometry : angle 0.55261 / 0.29 (17562) SS BOND : bond 0.00426 / 0.19 ( 16) SS BOND : angle 0.61460 / 0.37 ( 32) hydrogen bonds : bond 0.04982 / 3.52 ( 142) hydrogen bonds : angle 5.31081 / 3.79 ( 294) link_BETA1-4 : bond 0.00283 / 0.20 ( 12) link_BETA1-4 : angle 1.29183 / 0.80 ( 36) link_NAG-ASN : bond 0.00202 / 0.16 ( 16) link_NAG-ASN : angle 1.17151 / 0.76 ( 48) *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2996 Ramachandran restraints generated. 1498 Oldfield, 0 Emsley, 1498 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2996 Ramachandran restraints generated. 1498 Oldfield, 0 Emsley, 1498 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 140 residues out of total 1422 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 36 poor density : 104 time to evaluate : 0.534 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 291 GLU cc_start: 0.8848 (OUTLIER) cc_final: 0.8562 (mp0) REVERT: A 557 LEU cc_start: 0.9131 (mp) cc_final: 0.8882 (mm) REVERT: A 648 ASN cc_start: 0.8875 (m-40) cc_final: 0.8455 (m-40) REVERT: A 716 GLU cc_start: 0.8916 (tp30) cc_final: 0.8647 (tp30) REVERT: A 740 LYS cc_start: 0.9013 (ptmm) cc_final: 0.8775 (ptmm) REVERT: A 742 PHE cc_start: 0.9138 (t80) cc_final: 0.8732 (t80) REVERT: A 761 MET cc_start: 0.8449 (ppp) cc_final: 0.7331 (pp-130) REVERT: A 769 GLU cc_start: 0.8806 (tp30) cc_final: 0.8332 (tp30) REVERT: A 773 ASN cc_start: 0.9441 (m-40) cc_final: 0.8819 (m-40) REVERT: B 242 GLU cc_start: 0.8890 (pm20) cc_final: 0.8514 (pp20) REVERT: B 291 GLU cc_start: 0.8838 (OUTLIER) cc_final: 0.8553 (mp0) REVERT: B 557 LEU cc_start: 0.9122 (mp) cc_final: 0.8874 (mm) REVERT: B 648 ASN cc_start: 0.8882 (m-40) cc_final: 0.8464 (m-40) REVERT: B 716 GLU cc_start: 0.8916 (tp30) cc_final: 0.8644 (tp30) REVERT: B 740 LYS cc_start: 0.8993 (ptmm) cc_final: 0.8744 (ptmm) REVERT: B 742 PHE cc_start: 0.9092 (t80) cc_final: 0.8719 (t80) REVERT: B 761 MET cc_start: 0.8574 (ppp) cc_final: 0.7760 (ppp) REVERT: B 769 GLU cc_start: 0.8820 (tp30) cc_final: 0.8281 (tp30) REVERT: B 773 ASN cc_start: 0.9453 (m-40) cc_final: 0.8852 (m-40) REVERT: B 777 MET cc_start: 0.7722 (tpp) cc_final: 0.6951 (tpp) REVERT: B 778 LEU cc_start: 0.7393 (OUTLIER) cc_final: 0.6737 (tt) outliers start: 36 outliers final: 13 residues processed: 132 average time/residue: 0.4680 time to fit residues: 69.0671 Evaluate side-chains 102 residues out of total 1422 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 16 poor density : 86 time to evaluate : 0.525 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 42 VAL Chi-restraints excluded: chain A residue 291 GLU Chi-restraints excluded: chain A residue 313 ILE Chi-restraints excluded: chain A residue 429 SER Chi-restraints excluded: chain A residue 511 SER Chi-restraints excluded: chain A residue 663 SER Chi-restraints excluded: chain A residue 812 VAL Chi-restraints excluded: chain B residue 42 VAL Chi-restraints excluded: chain B residue 74 ILE Chi-restraints excluded: chain B residue 291 GLU Chi-restraints excluded: chain B residue 429 SER Chi-restraints excluded: chain B residue 483 SER Chi-restraints excluded: chain B residue 511 SER Chi-restraints excluded: chain B residue 663 SER Chi-restraints excluded: chain B residue 778 LEU Chi-restraints excluded: chain B residue 812 VAL Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 150 random chunks: chunk 17 optimal weight: 1.9990 chunk 130 optimal weight: 4.9990 chunk 80 optimal weight: 10.0000 chunk 97 optimal weight: 7.9990 chunk 134 optimal weight: 5.9990 chunk 119 optimal weight: 0.9990 chunk 146 optimal weight: 0.0270 chunk 148 optimal weight: 1.9990 chunk 73 optimal weight: 2.9990 chunk 18 optimal weight: 6.9990 chunk 26 optimal weight: 5.9990 overall best weight: 1.6046 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... A 137 ASN ** A 298 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 323 GLN B 137 ASN B 298 HIS B 323 GLN Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3677 r_free = 0.3677 target = 0.097746 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 44)----------------| | r_work = 0.3107 r_free = 0.3107 target = 0.067042 restraints weight = 26300.318| |-----------------------------------------------------------------------------| r_work (start): 0.3048 rms_B_bonded: 3.37 r_work: 0.2885 rms_B_bonded: 3.68 restraints_weight: 0.5000 r_work (final): 0.2885 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8524 moved from start: 0.2588 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.037 12990 Z= 0.152 Angle : 0.522 9.654 17678 Z= 0.270 Chirality : 0.043 0.138 2112 Planarity : 0.003 0.041 2182 Dihedral : 7.479 177.862 2256 Min Nonbonded Distance : 2.545 Molprobity Statistics. All-atom Clashscore : 5.79 Ramachandran Plot: Outliers : 0.13 % Allowed : 4.61 % Favored : 95.26 % Rotamer: Outliers : 3.66 % Allowed : 24.12 % Favored : 72.22 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.03 % Cis-general : 0.14 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -0.69 (0.23), residues: 1498 helix: -3.27 (0.30), residues: 162 sheet: -1.20 (0.35), residues: 280 loop : 0.36 (0.21), residues: 1056 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.010 0.001 ARG B 121 TYR 0.009 0.001 TYR A 233 PHE 0.024 0.001 PHE B 794 TRP 0.021 0.002 TRP A 796 HIS 0.004 0.001 HIS A 298 Details of bonding type rmsd/Z covalent geometry : bond 0.00357 / 0.15 (12946) covalent geometry : angle 0.51768 / 0.27 (17562) SS BOND : bond 0.00328 / 0.13 ( 16) SS BOND : angle 0.36860 / 0.21 ( 32) hydrogen bonds : bond 0.04424 / 3.13 ( 142) hydrogen bonds : angle 5.18433 / 3.68 ( 294) link_BETA1-4 : bond 0.00320 / 0.20 ( 12) link_BETA1-4 : angle 1.26627 / 0.77 ( 36) link_NAG-ASN : bond 0.00160 / 0.11 ( 16) link_NAG-ASN : angle 0.96091 / 0.63 ( 48) *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2996 Ramachandran restraints generated. 1498 Oldfield, 0 Emsley, 1498 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2996 Ramachandran restraints generated. 1498 Oldfield, 0 Emsley, 1498 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 151 residues out of total 1422 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 52 poor density : 99 time to evaluate : 0.728 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 291 GLU cc_start: 0.8814 (OUTLIER) cc_final: 0.8474 (mp0) REVERT: A 557 LEU cc_start: 0.9186 (mp) cc_final: 0.8931 (mm) REVERT: A 648 ASN cc_start: 0.8912 (m-40) cc_final: 0.8475 (m-40) REVERT: A 716 GLU cc_start: 0.8919 (tp30) cc_final: 0.8626 (tp30) REVERT: A 742 PHE cc_start: 0.9238 (t80) cc_final: 0.8788 (t80) REVERT: A 743 LEU cc_start: 0.9486 (mt) cc_final: 0.9151 (mt) REVERT: A 761 MET cc_start: 0.7894 (ppp) cc_final: 0.7494 (ppp) REVERT: A 769 GLU cc_start: 0.8681 (tp30) cc_final: 0.8307 (tp30) REVERT: A 773 ASN cc_start: 0.9182 (m-40) cc_final: 0.8563 (m-40) REVERT: A 777 MET cc_start: 0.7700 (tpp) cc_final: 0.6919 (tpp) REVERT: B 291 GLU cc_start: 0.8812 (OUTLIER) cc_final: 0.8476 (mp0) REVERT: B 557 LEU cc_start: 0.9182 (mp) cc_final: 0.8932 (mm) REVERT: B 648 ASN cc_start: 0.8917 (m-40) cc_final: 0.8479 (m-40) REVERT: B 716 GLU cc_start: 0.8914 (tp30) cc_final: 0.8619 (tp30) REVERT: B 724 SER cc_start: 0.8839 (t) cc_final: 0.8630 (p) REVERT: B 742 PHE cc_start: 0.9198 (t80) cc_final: 0.8815 (t80) REVERT: B 761 MET cc_start: 0.8410 (ppp) cc_final: 0.7859 (ppp) REVERT: B 777 MET cc_start: 0.7737 (OUTLIER) cc_final: 0.6960 (tpp) REVERT: B 778 LEU cc_start: 0.7504 (OUTLIER) cc_final: 0.7172 (tt) REVERT: B 796 TRP cc_start: 0.8987 (t60) cc_final: 0.8306 (t60) outliers start: 52 outliers final: 17 residues processed: 142 average time/residue: 0.3764 time to fit residues: 60.9493 Evaluate side-chains 108 residues out of total 1422 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 21 poor density : 87 time to evaluate : 0.531 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 42 VAL Chi-restraints excluded: chain A residue 124 SER Chi-restraints excluded: chain A residue 291 GLU Chi-restraints excluded: chain A residue 483 SER Chi-restraints excluded: chain A residue 490 SER Chi-restraints excluded: chain A residue 491 CYS Chi-restraints excluded: chain A residue 756 SER Chi-restraints excluded: chain A residue 804 THR Chi-restraints excluded: chain A residue 812 VAL Chi-restraints excluded: chain B residue 42 VAL Chi-restraints excluded: chain B residue 74 ILE Chi-restraints excluded: chain B residue 124 SER Chi-restraints excluded: chain B residue 291 GLU Chi-restraints excluded: chain B residue 313 ILE Chi-restraints excluded: chain B residue 490 SER Chi-restraints excluded: chain B residue 491 CYS Chi-restraints excluded: chain B residue 756 SER Chi-restraints excluded: chain B residue 777 MET Chi-restraints excluded: chain B residue 778 LEU Chi-restraints excluded: chain B residue 804 THR Chi-restraints excluded: chain B residue 812 VAL Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 150 random chunks: chunk 63 optimal weight: 5.9990 chunk 130 optimal weight: 2.9990 chunk 53 optimal weight: 6.9990 chunk 139 optimal weight: 8.9990 chunk 14 optimal weight: 5.9990 chunk 108 optimal weight: 4.9990 chunk 115 optimal weight: 9.9990 chunk 59 optimal weight: 0.6980 chunk 84 optimal weight: 0.9980 chunk 148 optimal weight: 6.9990 chunk 11 optimal weight: 6.9990 overall best weight: 3.1386 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... A 137 ASN A 298 HIS A 300 ASN A 323 GLN A 799 GLN B 137 ASN B 298 HIS B 300 ASN B 323 GLN Total number of N/Q/H flips: 9 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3589 r_free = 0.3589 target = 0.092489 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 37)----------------| | r_work = 0.2983 r_free = 0.2983 target = 0.061502 restraints weight = 26549.096| |-----------------------------------------------------------------------------| r_work (start): 0.2936 rms_B_bonded: 3.32 r_work: 0.2771 rms_B_bonded: 3.59 restraints_weight: 0.5000 r_work (final): 0.2771 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8594 moved from start: 0.3464 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.049 12990 Z= 0.283 Angle : 0.640 9.814 17678 Z= 0.327 Chirality : 0.047 0.152 2112 Planarity : 0.003 0.045 2182 Dihedral : 7.893 178.188 2254 Min Nonbonded Distance : 2.498 Molprobity Statistics. All-atom Clashscore : 4.93 Ramachandran Plot: Outliers : 0.27 % Allowed : 5.74 % Favored : 93.99 % Rotamer: Outliers : 4.29 % Allowed : 23.00 % Favored : 72.71 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.03 % Cis-general : 0.14 % Twisted Proline : 0.00 % Twisted General : 0.14 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -1.07 (0.23), residues: 1498 helix: -3.43 (0.27), residues: 174 sheet: -1.50 (0.34), residues: 282 loop : 0.14 (0.20), residues: 1042 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.007 0.001 ARG B 121 TYR 0.015 0.002 TYR A 751 PHE 0.028 0.002 PHE B 477 TRP 0.025 0.002 TRP A 796 HIS 0.006 0.001 HIS A 298 Details of bonding type rmsd/Z covalent geometry : bond 0.00661 / 0.28 (12946) covalent geometry : angle 0.63302 / 0.33 (17562) SS BOND : bond 0.00907 / 0.48 ( 16) SS BOND : angle 0.54913 / 0.35 ( 32) hydrogen bonds : bond 0.04944 / 3.60 ( 142) hydrogen bonds : angle 5.16459 / 3.65 ( 294) link_BETA1-4 : bond 0.00291 / 0.17 ( 12) link_BETA1-4 : angle 1.71823 / 1.08 ( 36) link_NAG-ASN : bond 0.00515 / 0.37 ( 16) link_NAG-ASN : angle 1.43311 / 0.95 ( 48) *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2996 Ramachandran restraints generated. 1498 Oldfield, 0 Emsley, 1498 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2996 Ramachandran restraints generated. 1498 Oldfield, 0 Emsley, 1498 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 152 residues out of total 1422 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 61 poor density : 91 time to evaluate : 0.538 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: A 80 ILE cc_start: 0.8553 (tp) cc_final: 0.8013 (pp) REVERT: A 198 ASP cc_start: 0.9356 (m-30) cc_final: 0.9112 (m-30) REVERT: A 291 GLU cc_start: 0.8952 (OUTLIER) cc_final: 0.8634 (mp0) REVERT: A 360 MET cc_start: 0.9294 (OUTLIER) cc_final: 0.8486 (tpp) REVERT: A 517 SER cc_start: 0.8777 (OUTLIER) cc_final: 0.8531 (p) REVERT: A 557 LEU cc_start: 0.9331 (mp) cc_final: 0.9129 (mm) REVERT: A 716 GLU cc_start: 0.8911 (tp30) cc_final: 0.8568 (tp30) REVERT: A 769 GLU cc_start: 0.8687 (tp30) cc_final: 0.8412 (tp30) REVERT: A 773 ASN cc_start: 0.9202 (m-40) cc_final: 0.8637 (m-40) REVERT: A 777 MET cc_start: 0.7626 (OUTLIER) cc_final: 0.6902 (tpp) REVERT: B 80 ILE cc_start: 0.8572 (tp) cc_final: 0.8025 (pp) REVERT: B 291 GLU cc_start: 0.8932 (OUTLIER) cc_final: 0.8700 (mp0) REVERT: B 517 SER cc_start: 0.8771 (OUTLIER) cc_final: 0.8529 (p) REVERT: B 557 LEU cc_start: 0.9327 (mp) cc_final: 0.9127 (mm) REVERT: B 716 GLU cc_start: 0.8931 (tp30) cc_final: 0.8563 (tp30) REVERT: B 761 MET cc_start: 0.8499 (ppp) cc_final: 0.7856 (ppp) REVERT: B 777 MET cc_start: 0.7651 (OUTLIER) cc_final: 0.7235 (tpp) REVERT: B 796 TRP cc_start: 0.9233 (t60) cc_final: 0.8922 (t60) outliers start: 61 outliers final: 24 residues processed: 145 average time/residue: 0.4645 time to fit residues: 75.6264 Evaluate side-chains 106 residues out of total 1422 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 31 poor density : 75 time to evaluate : 0.568 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 42 VAL Chi-restraints excluded: chain A residue 291 GLU Chi-restraints excluded: chain A residue 323 GLN Chi-restraints excluded: chain A residue 360 MET Chi-restraints excluded: chain A residue 429 SER Chi-restraints excluded: chain A residue 483 SER Chi-restraints excluded: chain A residue 490 SER Chi-restraints excluded: chain A residue 491 CYS Chi-restraints excluded: chain A residue 517 SER Chi-restraints excluded: chain A residue 521 CYS Chi-restraints excluded: chain A residue 663 SER Chi-restraints excluded: chain A residue 749 LEU Chi-restraints excluded: chain A residue 756 SER Chi-restraints excluded: chain A residue 777 MET Chi-restraints excluded: chain A residue 804 THR Chi-restraints excluded: chain A residue 812 VAL Chi-restraints excluded: chain B residue 42 VAL Chi-restraints excluded: chain B residue 74 ILE Chi-restraints excluded: chain B residue 291 GLU Chi-restraints excluded: chain B residue 323 GLN Chi-restraints excluded: chain B residue 429 SER Chi-restraints excluded: chain B residue 483 SER Chi-restraints excluded: chain B residue 490 SER Chi-restraints excluded: chain B residue 491 CYS Chi-restraints excluded: chain B residue 517 SER Chi-restraints excluded: chain B residue 521 CYS Chi-restraints excluded: chain B residue 701 LEU Chi-restraints excluded: chain B residue 749 LEU Chi-restraints excluded: chain B residue 756 SER Chi-restraints excluded: chain B residue 777 MET Chi-restraints excluded: chain B residue 812 VAL Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 150 random chunks: chunk 138 optimal weight: 0.9990 chunk 89 optimal weight: 0.8980 chunk 18 optimal weight: 0.0060 chunk 114 optimal weight: 0.9990 chunk 20 optimal weight: 2.9990 chunk 127 optimal weight: 4.9990 chunk 98 optimal weight: 0.0370 chunk 31 optimal weight: 2.9990 chunk 10 optimal weight: 4.9990 chunk 0 optimal weight: 20.0000 chunk 70 optimal weight: 10.0000 overall best weight: 0.5878 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... A 137 ASN A 298 HIS A 323 GLN B 137 ASN ** B 298 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 323 GLN Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3642 r_free = 0.3642 target = 0.095496 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 46)----------------| | r_work = 0.3057 r_free = 0.3057 target = 0.064634 restraints weight = 26248.518| |-----------------------------------------------------------------------------| r_work (start): 0.3000 rms_B_bonded: 3.34 r_work: 0.2840 rms_B_bonded: 3.60 restraints_weight: 0.5000 r_work (final): 0.2840 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8529 moved from start: 0.3479 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.041 12990 Z= 0.098 Angle : 0.531 10.610 17678 Z= 0.273 Chirality : 0.042 0.151 2112 Planarity : 0.003 0.042 2182 Dihedral : 7.704 178.090 2254 Min Nonbonded Distance : 2.540 Molprobity Statistics. All-atom Clashscore : 5.04 Ramachandran Plot: Outliers : 0.27 % Allowed : 4.67 % Favored : 95.06 % Rotamer: Outliers : 3.66 % Allowed : 24.19 % Favored : 72.15 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.03 % Cis-general : 0.14 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -0.88 (0.23), residues: 1498 helix: -3.30 (0.32), residues: 150 sheet: -1.59 (0.34), residues: 284 loop : 0.25 (0.20), residues: 1064 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.007 0.000 ARG B 121 TYR 0.010 0.001 TYR B 233 PHE 0.023 0.001 PHE B 747 TRP 0.025 0.003 TRP A 796 HIS 0.003 0.000 HIS B 298 Details of bonding type rmsd/Z covalent geometry : bond 0.00219 / 0.10 (12946) covalent geometry : angle 0.52742 / 0.27 (17562) SS BOND : bond 0.00210 / 0.10 ( 16) SS BOND : angle 0.31832 / 0.19 ( 32) hydrogen bonds : bond 0.03736 / 2.70 ( 142) hydrogen bonds : angle 4.83694 / 3.44 ( 294) link_BETA1-4 : bond 0.00378 / 0.25 ( 12) link_BETA1-4 : angle 1.28232 / 0.78 ( 36) link_NAG-ASN : bond 0.00148 / 0.10 ( 16) link_NAG-ASN : angle 0.95451 / 0.64 ( 48) *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2996 Ramachandran restraints generated. 1498 Oldfield, 0 Emsley, 1498 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2996 Ramachandran restraints generated. 1498 Oldfield, 0 Emsley, 1498 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 141 residues out of total 1422 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 52 poor density : 89 time to evaluate : 0.491 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: A 80 ILE cc_start: 0.8557 (tp) cc_final: 0.8037 (pp) REVERT: A 291 GLU cc_start: 0.8885 (OUTLIER) cc_final: 0.8594 (mp0) REVERT: A 557 LEU cc_start: 0.9290 (mp) cc_final: 0.9075 (mm) REVERT: A 716 GLU cc_start: 0.8919 (tp30) cc_final: 0.8604 (tp30) REVERT: A 742 PHE cc_start: 0.9337 (t80) cc_final: 0.8960 (t80) REVERT: A 761 MET cc_start: 0.8781 (pmm) cc_final: 0.8502 (pmm) REVERT: A 769 GLU cc_start: 0.8748 (tp30) cc_final: 0.8392 (tp30) REVERT: A 773 ASN cc_start: 0.9245 (m-40) cc_final: 0.8594 (m-40) REVERT: A 777 MET cc_start: 0.7483 (OUTLIER) cc_final: 0.6752 (tpp) REVERT: A 807 TYR cc_start: 0.9400 (m-80) cc_final: 0.9145 (m-80) REVERT: B 80 ILE cc_start: 0.8578 (tp) cc_final: 0.8064 (pp) REVERT: B 291 GLU cc_start: 0.8879 (OUTLIER) cc_final: 0.8591 (mp0) REVERT: B 557 LEU cc_start: 0.9290 (mp) cc_final: 0.9085 (mm) REVERT: B 716 GLU cc_start: 0.8931 (tp30) cc_final: 0.8586 (tp30) REVERT: B 724 SER cc_start: 0.8963 (t) cc_final: 0.8711 (p) REVERT: B 742 PHE cc_start: 0.9353 (t80) cc_final: 0.8987 (t80) REVERT: B 761 MET cc_start: 0.8500 (ppp) cc_final: 0.7953 (ppp) REVERT: B 769 GLU cc_start: 0.8809 (tp30) cc_final: 0.8466 (tp30) REVERT: B 773 ASN cc_start: 0.9348 (m-40) cc_final: 0.8741 (m-40) REVERT: B 777 MET cc_start: 0.7577 (OUTLIER) cc_final: 0.6816 (tpp) REVERT: B 778 LEU cc_start: 0.7633 (OUTLIER) cc_final: 0.7298 (tt) outliers start: 52 outliers final: 27 residues processed: 134 average time/residue: 0.4194 time to fit residues: 63.4574 Evaluate side-chains 109 residues out of total 1422 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 32 poor density : 77 time to evaluate : 0.531 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 42 VAL Chi-restraints excluded: chain A residue 124 SER Chi-restraints excluded: chain A residue 291 GLU Chi-restraints excluded: chain A residue 323 GLN Chi-restraints excluded: chain A residue 429 SER Chi-restraints excluded: chain A residue 430 VAL Chi-restraints excluded: chain A residue 483 SER Chi-restraints excluded: chain A residue 490 SER Chi-restraints excluded: chain A residue 491 CYS Chi-restraints excluded: chain A residue 521 CYS Chi-restraints excluded: chain A residue 663 SER Chi-restraints excluded: chain A residue 701 LEU Chi-restraints excluded: chain A residue 749 LEU Chi-restraints excluded: chain A residue 777 MET Chi-restraints excluded: chain A residue 804 THR Chi-restraints excluded: chain A residue 812 VAL Chi-restraints excluded: chain B residue 42 VAL Chi-restraints excluded: chain B residue 74 ILE Chi-restraints excluded: chain B residue 291 GLU Chi-restraints excluded: chain B residue 323 GLN Chi-restraints excluded: chain B residue 429 SER Chi-restraints excluded: chain B residue 430 VAL Chi-restraints excluded: chain B residue 490 SER Chi-restraints excluded: chain B residue 491 CYS Chi-restraints excluded: chain B residue 521 CYS Chi-restraints excluded: chain B residue 602 MET Chi-restraints excluded: chain B residue 701 LEU Chi-restraints excluded: chain B residue 749 LEU Chi-restraints excluded: chain B residue 777 MET Chi-restraints excluded: chain B residue 778 LEU Chi-restraints excluded: chain B residue 804 THR Chi-restraints excluded: chain B residue 812 VAL Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 150 random chunks: chunk 53 optimal weight: 8.9990 chunk 145 optimal weight: 8.9990 chunk 94 optimal weight: 6.9990 chunk 101 optimal weight: 1.9990 chunk 69 optimal weight: 8.9990 chunk 45 optimal weight: 4.9990 chunk 126 optimal weight: 5.9990 chunk 72 optimal weight: 0.9980 chunk 48 optimal weight: 5.9990 chunk 12 optimal weight: 10.0000 chunk 100 optimal weight: 3.9990 overall best weight: 3.5988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... A 137 ASN ** A 298 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 137 ASN B 181 GLN B 298 HIS B 800 HIS Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3581 r_free = 0.3581 target = 0.091951 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 43)----------------| | r_work = 0.2977 r_free = 0.2977 target = 0.061057 restraints weight = 26674.044| |-----------------------------------------------------------------------------| r_work (start): 0.2919 rms_B_bonded: 3.32 r_work: 0.2755 rms_B_bonded: 3.58 restraints_weight: 0.5000 r_work (final): 0.2755 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8588 moved from start: 0.3834 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.043 12990 Z= 0.308 Angle : 0.634 8.483 17678 Z= 0.322 Chirality : 0.047 0.139 2112 Planarity : 0.003 0.043 2182 Dihedral : 7.918 176.673 2254 Min Nonbonded Distance : 2.506 Molprobity Statistics. All-atom Clashscore : 5.64 Ramachandran Plot: Outliers : 0.27 % Allowed : 5.87 % Favored : 93.86 % Rotamer: Outliers : 4.08 % Allowed : 23.77 % Favored : 72.15 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.03 % Cis-general : 0.14 % Twisted Proline : 0.00 % Twisted General : 0.14 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -1.18 (0.23), residues: 1498 helix: -3.43 (0.27), residues: 174 sheet: -1.76 (0.34), residues: 286 loop : 0.11 (0.20), residues: 1038 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.006 0.001 ARG B 121 TYR 0.015 0.002 TYR A 751 PHE 0.032 0.002 PHE B 477 TRP 0.028 0.004 TRP A 793 HIS 0.007 0.001 HIS B 800 Details of bonding type rmsd/Z covalent geometry : bond 0.00718 / 0.31 (12946) covalent geometry : angle 0.62655 / 0.32 (17562) SS BOND : bond 0.00553 / 0.27 ( 16) SS BOND : angle 0.56177 / 0.35 ( 32) hydrogen bonds : bond 0.04865 / 3.56 ( 142) hydrogen bonds : angle 5.17428 / 3.64 ( 294) link_BETA1-4 : bond 0.00282 / 0.16 ( 12) link_BETA1-4 : angle 1.69208 / 1.06 ( 36) link_NAG-ASN : bond 0.00511 / 0.34 ( 16) link_NAG-ASN : angle 1.34901 / 0.90 ( 48) *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2996 Ramachandran restraints generated. 1498 Oldfield, 0 Emsley, 1498 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2996 Ramachandran restraints generated. 1498 Oldfield, 0 Emsley, 1498 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 144 residues out of total 1422 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 58 poor density : 86 time to evaluate : 0.525 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: A 80 ILE cc_start: 0.8584 (tp) cc_final: 0.8050 (pp) REVERT: A 291 GLU cc_start: 0.8978 (OUTLIER) cc_final: 0.8601 (mp0) REVERT: A 557 LEU cc_start: 0.9330 (mp) cc_final: 0.9122 (mm) REVERT: A 673 MET cc_start: 0.9200 (mmt) cc_final: 0.8889 (mmt) REVERT: A 716 GLU cc_start: 0.8889 (tp30) cc_final: 0.8527 (tp30) REVERT: A 761 MET cc_start: 0.8874 (pmm) cc_final: 0.8578 (pmm) REVERT: A 769 GLU cc_start: 0.8800 (tp30) cc_final: 0.8479 (tp30) REVERT: A 773 ASN cc_start: 0.9279 (m-40) cc_final: 0.8641 (m-40) REVERT: A 777 MET cc_start: 0.7544 (OUTLIER) cc_final: 0.6838 (tpp) REVERT: A 796 TRP cc_start: 0.8950 (t60) cc_final: 0.8363 (t60) REVERT: B 80 ILE cc_start: 0.8587 (tp) cc_final: 0.8040 (pp) REVERT: B 291 GLU cc_start: 0.8968 (OUTLIER) cc_final: 0.8651 (mp0) REVERT: B 557 LEU cc_start: 0.9326 (mp) cc_final: 0.9120 (mm) REVERT: B 673 MET cc_start: 0.9207 (mmt) cc_final: 0.8889 (mmt) REVERT: B 716 GLU cc_start: 0.8889 (tp30) cc_final: 0.8541 (tp30) REVERT: B 761 MET cc_start: 0.8524 (ppp) cc_final: 0.7974 (ppp) REVERT: B 777 MET cc_start: 0.7601 (OUTLIER) cc_final: 0.6854 (tpp) REVERT: B 778 LEU cc_start: 0.7726 (OUTLIER) cc_final: 0.7484 (tt) outliers start: 58 outliers final: 31 residues processed: 137 average time/residue: 0.3838 time to fit residues: 59.9282 Evaluate side-chains 112 residues out of total 1422 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 36 poor density : 76 time to evaluate : 0.481 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 42 VAL Chi-restraints excluded: chain A residue 291 GLU Chi-restraints excluded: chain A residue 387 SER Chi-restraints excluded: chain A residue 429 SER Chi-restraints excluded: chain A residue 430 VAL Chi-restraints excluded: chain A residue 483 SER Chi-restraints excluded: chain A residue 490 SER Chi-restraints excluded: chain A residue 491 CYS Chi-restraints excluded: chain A residue 521 CYS Chi-restraints excluded: chain A residue 585 ILE Chi-restraints excluded: chain A residue 701 LEU Chi-restraints excluded: chain A residue 749 LEU Chi-restraints excluded: chain A residue 756 SER Chi-restraints excluded: chain A residue 777 MET Chi-restraints excluded: chain A residue 804 THR Chi-restraints excluded: chain A residue 812 VAL Chi-restraints excluded: chain B residue 42 VAL Chi-restraints excluded: chain B residue 74 ILE Chi-restraints excluded: chain B residue 242 GLU Chi-restraints excluded: chain B residue 291 GLU Chi-restraints excluded: chain B residue 387 SER Chi-restraints excluded: chain B residue 429 SER Chi-restraints excluded: chain B residue 430 VAL Chi-restraints excluded: chain B residue 483 SER Chi-restraints excluded: chain B residue 490 SER Chi-restraints excluded: chain B residue 491 CYS Chi-restraints excluded: chain B residue 521 CYS Chi-restraints excluded: chain B residue 585 ILE Chi-restraints excluded: chain B residue 701 LEU Chi-restraints excluded: chain B residue 749 LEU Chi-restraints excluded: chain B residue 756 SER Chi-restraints excluded: chain B residue 777 MET Chi-restraints excluded: chain B residue 778 LEU Chi-restraints excluded: chain B residue 800 HIS Chi-restraints excluded: chain B residue 804 THR Chi-restraints excluded: chain B residue 812 VAL Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 150 random chunks: chunk 125 optimal weight: 0.8980 chunk 103 optimal weight: 2.9990 chunk 146 optimal weight: 6.9990 chunk 27 optimal weight: 0.9990 chunk 28 optimal weight: 2.9990 chunk 98 optimal weight: 4.9990 chunk 43 optimal weight: 0.7980 chunk 13 optimal weight: 0.7980 chunk 56 optimal weight: 3.9990 chunk 123 optimal weight: 2.9990 chunk 94 optimal weight: 2.9990 overall best weight: 1.2984 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... A 137 ASN A 181 GLN ** A 298 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 799 GLN B 137 ASN B 181 GLN B 298 HIS B 800 HIS Total number of N/Q/H flips: 7 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3598 r_free = 0.3598 target = 0.093740 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 42)----------------| | r_work = 0.2985 r_free = 0.2985 target = 0.061844 restraints weight = 25988.074| |-----------------------------------------------------------------------------| r_work (start): 0.2936 rms_B_bonded: 3.44 r_work: 0.2767 rms_B_bonded: 3.67 restraints_weight: 0.5000 r_work (final): 0.2767 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8638 moved from start: 0.3803 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.044 12990 Z= 0.137 Angle : 0.568 11.153 17678 Z= 0.289 Chirality : 0.043 0.235 2112 Planarity : 0.003 0.046 2182 Dihedral : 7.856 177.673 2254 Min Nonbonded Distance : 2.505 Molprobity Statistics. All-atom Clashscore : 5.16 Ramachandran Plot: Outliers : 0.27 % Allowed : 4.94 % Favored : 94.79 % Rotamer: Outliers : 3.02 % Allowed : 25.04 % Favored : 71.94 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.03 % Cis-general : 0.14 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -1.08 (0.23), residues: 1498 helix: -3.45 (0.29), residues: 162 sheet: -1.71 (0.34), residues: 284 loop : 0.15 (0.20), residues: 1052 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.005 0.000 ARG B 121 TYR 0.010 0.001 TYR B 233 PHE 0.024 0.002 PHE B 388 TRP 0.031 0.003 TRP B 796 HIS 0.009 0.001 HIS A 800 Details of bonding type rmsd/Z covalent geometry : bond 0.00316 / 0.14 (12946) covalent geometry : angle 0.56369 / 0.29 (17562) SS BOND : bond 0.00281 / 0.13 ( 16) SS BOND : angle 0.34782 / 0.22 ( 32) hydrogen bonds : bond 0.03988 / 2.87 ( 142) hydrogen bonds : angle 5.11703 / 3.64 ( 294) link_BETA1-4 : bond 0.00322 / 0.20 ( 12) link_BETA1-4 : angle 1.37666 / 0.85 ( 36) link_NAG-ASN : bond 0.00167 / 0.13 ( 16) link_NAG-ASN : angle 1.03998 / 0.71 ( 48) *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2996 Ramachandran restraints generated. 1498 Oldfield, 0 Emsley, 1498 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2996 Ramachandran restraints generated. 1498 Oldfield, 0 Emsley, 1498 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 121 residues out of total 1422 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 43 poor density : 78 time to evaluate : 0.523 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 80 ILE cc_start: 0.8613 (tp) cc_final: 0.8117 (pp) REVERT: A 291 GLU cc_start: 0.8993 (OUTLIER) cc_final: 0.8657 (mp0) REVERT: A 716 GLU cc_start: 0.8891 (tp30) cc_final: 0.8540 (tp30) REVERT: A 761 MET cc_start: 0.8808 (pmm) cc_final: 0.8483 (pmm) REVERT: A 769 GLU cc_start: 0.8816 (tp30) cc_final: 0.8431 (tp30) REVERT: A 773 ASN cc_start: 0.9284 (m-40) cc_final: 0.8614 (m-40) REVERT: A 777 MET cc_start: 0.7560 (OUTLIER) cc_final: 0.6854 (tpp) REVERT: A 778 LEU cc_start: 0.7534 (OUTLIER) cc_final: 0.7271 (tt) REVERT: B 80 ILE cc_start: 0.8593 (tp) cc_final: 0.8090 (pp) REVERT: B 291 GLU cc_start: 0.8980 (OUTLIER) cc_final: 0.8642 (mp0) REVERT: B 716 GLU cc_start: 0.8886 (tp30) cc_final: 0.8515 (tp30) REVERT: B 761 MET cc_start: 0.8498 (ppp) cc_final: 0.7902 (ppp) REVERT: B 773 ASN cc_start: 0.9341 (m-40) cc_final: 0.9137 (p0) REVERT: B 777 MET cc_start: 0.7614 (OUTLIER) cc_final: 0.6845 (tpp) REVERT: B 778 LEU cc_start: 0.7816 (OUTLIER) cc_final: 0.7470 (tt) outliers start: 43 outliers final: 26 residues processed: 117 average time/residue: 0.4271 time to fit residues: 56.4928 Evaluate side-chains 109 residues out of total 1422 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 32 poor density : 77 time to evaluate : 0.637 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 42 VAL Chi-restraints excluded: chain A residue 124 SER Chi-restraints excluded: chain A residue 291 GLU Chi-restraints excluded: chain A residue 388 PHE Chi-restraints excluded: chain A residue 429 SER Chi-restraints excluded: chain A residue 430 VAL Chi-restraints excluded: chain A residue 483 SER Chi-restraints excluded: chain A residue 490 SER Chi-restraints excluded: chain A residue 491 CYS Chi-restraints excluded: chain A residue 521 CYS Chi-restraints excluded: chain A residue 701 LEU Chi-restraints excluded: chain A residue 749 LEU Chi-restraints excluded: chain A residue 777 MET Chi-restraints excluded: chain A residue 778 LEU Chi-restraints excluded: chain A residue 804 THR Chi-restraints excluded: chain A residue 812 VAL Chi-restraints excluded: chain B residue 42 VAL Chi-restraints excluded: chain B residue 74 ILE Chi-restraints excluded: chain B residue 291 GLU Chi-restraints excluded: chain B residue 388 PHE Chi-restraints excluded: chain B residue 429 SER Chi-restraints excluded: chain B residue 430 VAL Chi-restraints excluded: chain B residue 483 SER Chi-restraints excluded: chain B residue 490 SER Chi-restraints excluded: chain B residue 491 CYS Chi-restraints excluded: chain B residue 521 CYS Chi-restraints excluded: chain B residue 701 LEU Chi-restraints excluded: chain B residue 749 LEU Chi-restraints excluded: chain B residue 777 MET Chi-restraints excluded: chain B residue 778 LEU Chi-restraints excluded: chain B residue 804 THR Chi-restraints excluded: chain B residue 812 VAL Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 150 random chunks: chunk 113 optimal weight: 5.9990 chunk 64 optimal weight: 6.9990 chunk 90 optimal weight: 10.0000 chunk 18 optimal weight: 0.0060 chunk 71 optimal weight: 9.9990 chunk 79 optimal weight: 8.9990 chunk 21 optimal weight: 4.9990 chunk 52 optimal weight: 1.9990 chunk 134 optimal weight: 2.9990 chunk 147 optimal weight: 9.9990 chunk 106 optimal weight: 1.9990 overall best weight: 2.4004 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... A 181 GLN A 298 HIS B 181 GLN ** B 298 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3577 r_free = 0.3577 target = 0.092591 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 49)----------------| | r_work = 0.2966 r_free = 0.2966 target = 0.061212 restraints weight = 26089.703| |-----------------------------------------------------------------------------| r_work (start): 0.2910 rms_B_bonded: 3.39 r_work: 0.2744 rms_B_bonded: 3.61 restraints_weight: 0.5000 r_work (final): 0.2744 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8654 moved from start: 0.3924 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.048 12990 Z= 0.217 Angle : 0.593 9.609 17678 Z= 0.303 Chirality : 0.045 0.215 2112 Planarity : 0.003 0.045 2182 Dihedral : 7.910 177.856 2254 Min Nonbonded Distance : 2.468 Molprobity Statistics. All-atom Clashscore : 5.67 Ramachandran Plot: Outliers : 0.27 % Allowed : 5.61 % Favored : 94.13 % Rotamer: Outliers : 3.59 % Allowed : 24.40 % Favored : 72.01 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.03 % Cis-general : 0.14 % Twisted Proline : 0.00 % Twisted General : 0.14 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -1.22 (0.23), residues: 1498 helix: -3.45 (0.28), residues: 174 sheet: -1.75 (0.34), residues: 284 loop : 0.06 (0.20), residues: 1040 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.005 0.000 ARG A 121 TYR 0.011 0.001 TYR A 751 PHE 0.038 0.002 PHE B 477 TRP 0.032 0.003 TRP B 796 HIS 0.006 0.001 HIS A 800 Details of bonding type rmsd/Z covalent geometry : bond 0.00511 / 0.22 (12946) covalent geometry : angle 0.58791 / 0.30 (17562) SS BOND : bond 0.00394 / 0.20 ( 16) SS BOND : angle 0.41649 / 0.26 ( 32) hydrogen bonds : bond 0.04397 / 3.18 ( 142) hydrogen bonds : angle 5.13032 / 3.61 ( 294) link_BETA1-4 : bond 0.00291 / 0.18 ( 12) link_BETA1-4 : angle 1.47936 / 0.92 ( 36) link_NAG-ASN : bond 0.00299 / 0.20 ( 16) link_NAG-ASN : angle 1.15705 / 0.79 ( 48) *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2996 Ramachandran restraints generated. 1498 Oldfield, 0 Emsley, 1498 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2996 Ramachandran restraints generated. 1498 Oldfield, 0 Emsley, 1498 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 126 residues out of total 1422 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 51 poor density : 75 time to evaluate : 0.542 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 80 ILE cc_start: 0.8620 (tp) cc_final: 0.8146 (pp) REVERT: A 291 GLU cc_start: 0.9017 (OUTLIER) cc_final: 0.8664 (mp0) REVERT: A 517 SER cc_start: 0.8836 (OUTLIER) cc_final: 0.8619 (p) REVERT: A 673 MET cc_start: 0.9255 (mmt) cc_final: 0.8923 (mmt) REVERT: A 716 GLU cc_start: 0.8870 (tp30) cc_final: 0.8529 (tp30) REVERT: A 761 MET cc_start: 0.8839 (pmm) cc_final: 0.8547 (pmm) REVERT: A 769 GLU cc_start: 0.8849 (tp30) cc_final: 0.8474 (tp30) REVERT: A 773 ASN cc_start: 0.9286 (m-40) cc_final: 0.8621 (m-40) REVERT: A 777 MET cc_start: 0.7591 (OUTLIER) cc_final: 0.6876 (tpp) REVERT: B 80 ILE cc_start: 0.8609 (tp) cc_final: 0.8096 (pp) REVERT: B 242 GLU cc_start: 0.9016 (pm20) cc_final: 0.8592 (pp20) REVERT: B 291 GLU cc_start: 0.9018 (OUTLIER) cc_final: 0.8681 (mp0) REVERT: B 517 SER cc_start: 0.8849 (OUTLIER) cc_final: 0.8631 (p) REVERT: B 673 MET cc_start: 0.9267 (mmt) cc_final: 0.8927 (mmt) REVERT: B 716 GLU cc_start: 0.8865 (tp30) cc_final: 0.8500 (tp30) REVERT: B 773 ASN cc_start: 0.9326 (m-40) cc_final: 0.9037 (p0) REVERT: B 777 MET cc_start: 0.7610 (OUTLIER) cc_final: 0.6846 (tpp) REVERT: B 778 LEU cc_start: 0.7817 (OUTLIER) cc_final: 0.7593 (tt) outliers start: 51 outliers final: 29 residues processed: 119 average time/residue: 0.4283 time to fit residues: 57.9754 Evaluate side-chains 110 residues out of total 1422 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 36 poor density : 74 time to evaluate : 0.567 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 42 VAL Chi-restraints excluded: chain A residue 124 SER Chi-restraints excluded: chain A residue 291 GLU Chi-restraints excluded: chain A residue 387 SER Chi-restraints excluded: chain A residue 429 SER Chi-restraints excluded: chain A residue 430 VAL Chi-restraints excluded: chain A residue 483 SER Chi-restraints excluded: chain A residue 490 SER Chi-restraints excluded: chain A residue 491 CYS Chi-restraints excluded: chain A residue 517 SER Chi-restraints excluded: chain A residue 521 CYS Chi-restraints excluded: chain A residue 602 MET Chi-restraints excluded: chain A residue 701 LEU Chi-restraints excluded: chain A residue 749 LEU Chi-restraints excluded: chain A residue 777 MET Chi-restraints excluded: chain A residue 804 THR Chi-restraints excluded: chain A residue 812 VAL Chi-restraints excluded: chain B residue 42 VAL Chi-restraints excluded: chain B residue 74 ILE Chi-restraints excluded: chain B residue 124 SER Chi-restraints excluded: chain B residue 291 GLU Chi-restraints excluded: chain B residue 387 SER Chi-restraints excluded: chain B residue 429 SER Chi-restraints excluded: chain B residue 430 VAL Chi-restraints excluded: chain B residue 483 SER Chi-restraints excluded: chain B residue 490 SER Chi-restraints excluded: chain B residue 491 CYS Chi-restraints excluded: chain B residue 517 SER Chi-restraints excluded: chain B residue 521 CYS Chi-restraints excluded: chain B residue 701 LEU Chi-restraints excluded: chain B residue 749 LEU Chi-restraints excluded: chain B residue 756 SER Chi-restraints excluded: chain B residue 777 MET Chi-restraints excluded: chain B residue 778 LEU Chi-restraints excluded: chain B residue 804 THR Chi-restraints excluded: chain B residue 812 VAL Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 150 random chunks: chunk 116 optimal weight: 1.9990 chunk 127 optimal weight: 0.8980 chunk 124 optimal weight: 4.9990 chunk 90 optimal weight: 0.8980 chunk 120 optimal weight: 0.5980 chunk 18 optimal weight: 0.6980 chunk 75 optimal weight: 20.0000 chunk 50 optimal weight: 5.9990 chunk 118 optimal weight: 0.7980 chunk 73 optimal weight: 9.9990 chunk 65 optimal weight: 0.9990 overall best weight: 0.7780 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... A 181 GLN ** A 298 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 323 GLN B 181 GLN ** B 298 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 323 GLN Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3619 r_free = 0.3619 target = 0.094281 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 44)----------------| | r_work = 0.3020 r_free = 0.3020 target = 0.063032 restraints weight = 26082.782| |-----------------------------------------------------------------------------| r_work (start): 0.2979 rms_B_bonded: 3.38 r_work: 0.2816 rms_B_bonded: 3.64 restraints_weight: 0.5000 r_work (final): 0.2816 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8545 moved from start: 0.3895 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.048 12990 Z= 0.108 Angle : 0.559 11.633 17678 Z= 0.285 Chirality : 0.043 0.197 2112 Planarity : 0.003 0.045 2182 Dihedral : 7.804 177.965 2254 Min Nonbonded Distance : 2.443 Molprobity Statistics. All-atom Clashscore : 5.44 Ramachandran Plot: Outliers : 0.27 % Allowed : 5.34 % Favored : 94.39 % Rotamer: Outliers : 2.32 % Allowed : 25.88 % Favored : 71.80 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.03 % Cis-general : 0.14 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -1.14 (0.23), residues: 1498 helix: -3.43 (0.30), residues: 168 sheet: -1.69 (0.34), residues: 284 loop : 0.10 (0.20), residues: 1046 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.004 0.000 ARG A 121 TYR 0.010 0.001 TYR A 233 PHE 0.030 0.001 PHE A 747 TRP 0.041 0.004 TRP B 797 HIS 0.006 0.000 HIS A 800 Details of bonding type rmsd/Z covalent geometry : bond 0.00253 / 0.11 (12946) covalent geometry : angle 0.55507 / 0.28 (17562) SS BOND : bond 0.00216 / 0.11 ( 16) SS BOND : angle 0.32127 / 0.19 ( 32) hydrogen bonds : bond 0.03616 / 2.60 ( 142) hydrogen bonds : angle 5.07132 / 3.61 ( 294) link_BETA1-4 : bond 0.00353 / 0.23 ( 12) link_BETA1-4 : angle 1.27595 / 0.78 ( 36) link_NAG-ASN : bond 0.00137 / 0.08 ( 16) link_NAG-ASN : angle 0.94435 / 0.65 ( 48) *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2996 Ramachandran restraints generated. 1498 Oldfield, 0 Emsley, 1498 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2996 Ramachandran restraints generated. 1498 Oldfield, 0 Emsley, 1498 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 108 residues out of total 1422 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 33 poor density : 75 time to evaluate : 0.543 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 80 ILE cc_start: 0.8590 (tp) cc_final: 0.8144 (pp) REVERT: A 716 GLU cc_start: 0.8858 (tp30) cc_final: 0.8525 (tp30) REVERT: A 761 MET cc_start: 0.8807 (pmm) cc_final: 0.8447 (pmm) REVERT: A 769 GLU cc_start: 0.8863 (tp30) cc_final: 0.8472 (tp30) REVERT: A 773 ASN cc_start: 0.9292 (m-40) cc_final: 0.8630 (m-40) REVERT: A 777 MET cc_start: 0.7436 (OUTLIER) cc_final: 0.6737 (tpp) REVERT: A 778 LEU cc_start: 0.7387 (OUTLIER) cc_final: 0.7036 (tt) REVERT: B 80 ILE cc_start: 0.8550 (tp) cc_final: 0.8058 (pp) REVERT: B 242 GLU cc_start: 0.8986 (pm20) cc_final: 0.8506 (pp20) REVERT: B 716 GLU cc_start: 0.8844 (tp30) cc_final: 0.8475 (tp30) REVERT: B 773 ASN cc_start: 0.9298 (m-40) cc_final: 0.8945 (p0) outliers start: 33 outliers final: 26 residues processed: 106 average time/residue: 0.3585 time to fit residues: 43.3057 Evaluate side-chains 101 residues out of total 1422 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 28 poor density : 73 time to evaluate : 0.470 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 42 VAL Chi-restraints excluded: chain A residue 124 SER Chi-restraints excluded: chain A residue 323 GLN Chi-restraints excluded: chain A residue 429 SER Chi-restraints excluded: chain A residue 430 VAL Chi-restraints excluded: chain A residue 483 SER Chi-restraints excluded: chain A residue 490 SER Chi-restraints excluded: chain A residue 491 CYS Chi-restraints excluded: chain A residue 521 CYS Chi-restraints excluded: chain A residue 602 MET Chi-restraints excluded: chain A residue 749 LEU Chi-restraints excluded: chain A residue 777 MET Chi-restraints excluded: chain A residue 778 LEU Chi-restraints excluded: chain A residue 812 VAL Chi-restraints excluded: chain B residue 42 VAL Chi-restraints excluded: chain B residue 74 ILE Chi-restraints excluded: chain B residue 124 SER Chi-restraints excluded: chain B residue 323 GLN Chi-restraints excluded: chain B residue 429 SER Chi-restraints excluded: chain B residue 430 VAL Chi-restraints excluded: chain B residue 483 SER Chi-restraints excluded: chain B residue 490 SER Chi-restraints excluded: chain B residue 491 CYS Chi-restraints excluded: chain B residue 521 CYS Chi-restraints excluded: chain B residue 701 LEU Chi-restraints excluded: chain B residue 749 LEU Chi-restraints excluded: chain B residue 804 THR Chi-restraints excluded: chain B residue 812 VAL Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 150 random chunks: chunk 112 optimal weight: 0.7980 chunk 106 optimal weight: 3.9990 chunk 54 optimal weight: 6.9990 chunk 84 optimal weight: 1.9990 chunk 56 optimal weight: 3.9990 chunk 31 optimal weight: 5.9990 chunk 71 optimal weight: 0.7980 chunk 48 optimal weight: 5.9990 chunk 87 optimal weight: 8.9990 chunk 45 optimal weight: 3.9990 chunk 108 optimal weight: 3.9990 overall best weight: 2.3186 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... A 181 GLN A 298 HIS A 323 GLN B 181 GLN ** B 298 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 323 GLN Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3601 r_free = 0.3601 target = 0.093078 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 47)----------------| | r_work = 0.2994 r_free = 0.2994 target = 0.061719 restraints weight = 26196.724| |-----------------------------------------------------------------------------| r_work (start): 0.2941 rms_B_bonded: 3.35 r_work: 0.2780 rms_B_bonded: 3.60 restraints_weight: 0.5000 r_work (final): 0.2780 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8570 moved from start: 0.3999 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.049 12990 Z= 0.207 Angle : 0.601 10.880 17678 Z= 0.305 Chirality : 0.045 0.205 2112 Planarity : 0.003 0.044 2182 Dihedral : 7.867 177.794 2254 Min Nonbonded Distance : 2.427 Molprobity Statistics. All-atom Clashscore : 5.91 Ramachandran Plot: Outliers : 0.27 % Allowed : 5.54 % Favored : 94.19 % Rotamer: Outliers : 2.60 % Allowed : 25.53 % Favored : 71.87 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.03 % Cis-general : 0.14 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -1.16 (0.23), residues: 1498 helix: -3.46 (0.29), residues: 168 sheet: -1.73 (0.34), residues: 284 loop : 0.10 (0.20), residues: 1046 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.005 0.000 ARG B 121 TYR 0.010 0.001 TYR B 751 PHE 0.039 0.002 PHE B 477 TRP 0.064 0.004 TRP B 793 HIS 0.004 0.001 HIS A 298 Details of bonding type rmsd/Z covalent geometry : bond 0.00489 / 0.21 (12946) covalent geometry : angle 0.59634 / 0.30 (17562) SS BOND : bond 0.00376 / 0.19 ( 16) SS BOND : angle 0.42423 / 0.26 ( 32) hydrogen bonds : bond 0.04133 / 2.96 ( 142) hydrogen bonds : angle 5.22048 / 3.74 ( 294) link_BETA1-4 : bond 0.00282 / 0.17 ( 12) link_BETA1-4 : angle 1.44696 / 0.90 ( 36) link_NAG-ASN : bond 0.00285 / 0.19 ( 16) link_NAG-ASN : angle 1.14911 / 0.78 ( 48) ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2996 Ramachandran restraints generated. 1498 Oldfield, 0 Emsley, 1498 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2996 Ramachandran restraints generated. 1498 Oldfield, 0 Emsley, 1498 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 110 residues out of total 1422 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 37 poor density : 73 time to evaluate : 0.534 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 80 ILE cc_start: 0.8590 (tp) cc_final: 0.8120 (pp) REVERT: A 673 MET cc_start: 0.9199 (mmt) cc_final: 0.8884 (mmt) REVERT: A 716 GLU cc_start: 0.8842 (tp30) cc_final: 0.8507 (tp30) REVERT: A 761 MET cc_start: 0.8843 (pmm) cc_final: 0.8506 (pmm) REVERT: A 769 GLU cc_start: 0.8881 (tp30) cc_final: 0.8482 (tp30) REVERT: A 773 ASN cc_start: 0.9288 (m-40) cc_final: 0.8627 (m-40) REVERT: A 777 MET cc_start: 0.7430 (OUTLIER) cc_final: 0.6734 (tpp) REVERT: A 778 LEU cc_start: 0.7434 (OUTLIER) cc_final: 0.7160 (tt) REVERT: B 80 ILE cc_start: 0.8580 (tp) cc_final: 0.8089 (pp) REVERT: B 242 GLU cc_start: 0.8983 (pm20) cc_final: 0.8507 (pp20) REVERT: B 517 SER cc_start: 0.8789 (OUTLIER) cc_final: 0.8577 (p) REVERT: B 673 MET cc_start: 0.9202 (mmt) cc_final: 0.8886 (mmt) REVERT: B 716 GLU cc_start: 0.8826 (tp30) cc_final: 0.8454 (tp30) REVERT: B 769 GLU cc_start: 0.8824 (tp30) cc_final: 0.8519 (tp30) REVERT: B 773 ASN cc_start: 0.9278 (m-40) cc_final: 0.8818 (m-40) outliers start: 37 outliers final: 28 residues processed: 107 average time/residue: 0.3834 time to fit residues: 46.8765 Evaluate side-chains 103 residues out of total 1422 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 31 poor density : 72 time to evaluate : 0.549 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 42 VAL Chi-restraints excluded: chain A residue 124 SER Chi-restraints excluded: chain A residue 429 SER Chi-restraints excluded: chain A residue 430 VAL Chi-restraints excluded: chain A residue 483 SER Chi-restraints excluded: chain A residue 490 SER Chi-restraints excluded: chain A residue 491 CYS Chi-restraints excluded: chain A residue 521 CYS Chi-restraints excluded: chain A residue 585 ILE Chi-restraints excluded: chain A residue 602 MET Chi-restraints excluded: chain A residue 701 LEU Chi-restraints excluded: chain A residue 749 LEU Chi-restraints excluded: chain A residue 777 MET Chi-restraints excluded: chain A residue 778 LEU Chi-restraints excluded: chain A residue 812 VAL Chi-restraints excluded: chain B residue 42 VAL Chi-restraints excluded: chain B residue 74 ILE Chi-restraints excluded: chain B residue 121 ARG Chi-restraints excluded: chain B residue 124 SER Chi-restraints excluded: chain B residue 429 SER Chi-restraints excluded: chain B residue 430 VAL Chi-restraints excluded: chain B residue 483 SER Chi-restraints excluded: chain B residue 490 SER Chi-restraints excluded: chain B residue 491 CYS Chi-restraints excluded: chain B residue 517 SER Chi-restraints excluded: chain B residue 521 CYS Chi-restraints excluded: chain B residue 585 ILE Chi-restraints excluded: chain B residue 701 LEU Chi-restraints excluded: chain B residue 749 LEU Chi-restraints excluded: chain B residue 804 THR Chi-restraints excluded: chain B residue 812 VAL Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 150 random chunks: chunk 109 optimal weight: 2.9990 chunk 96 optimal weight: 0.9990 chunk 84 optimal weight: 8.9990 chunk 121 optimal weight: 0.9990 chunk 15 optimal weight: 3.9990 chunk 18 optimal weight: 0.3980 chunk 117 optimal weight: 0.9990 chunk 22 optimal weight: 4.9990 chunk 130 optimal weight: 5.9990 chunk 123 optimal weight: 3.9990 chunk 77 optimal weight: 5.9990 overall best weight: 1.2788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... A 181 GLN ** A 298 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 181 GLN ** B 298 HIS ** 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 = 0.3618 r_free = 0.3618 target = 0.094166 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 49)----------------| | r_work = 0.3015 r_free = 0.3015 target = 0.062694 restraints weight = 26189.806| |-----------------------------------------------------------------------------| r_work (start): 0.2956 rms_B_bonded: 3.37 r_work: 0.2791 rms_B_bonded: 3.65 restraints_weight: 0.5000 r_work (final): 0.2791 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8578 moved from start: 0.3995 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.049 12990 Z= 0.132 Angle : 0.575 11.382 17678 Z= 0.291 Chirality : 0.043 0.205 2112 Planarity : 0.003 0.044 2182 Dihedral : 7.810 177.732 2254 Min Nonbonded Distance : 2.452 Molprobity Statistics. All-atom Clashscore : 5.67 Ramachandran Plot: Outliers : 0.27 % Allowed : 5.14 % Favored : 94.59 % Rotamer: Outliers : 2.25 % Allowed : 26.02 % Favored : 71.73 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.03 % Cis-general : 0.14 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -1.17 (0.23), residues: 1498 helix: -3.41 (0.30), residues: 168 sheet: -1.76 (0.34), residues: 284 loop : 0.09 (0.20), residues: 1046 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.004 0.000 ARG A 121 TYR 0.010 0.001 TYR B 233 PHE 0.028 0.001 PHE A 747 TRP 0.062 0.004 TRP B 793 HIS 0.004 0.000 HIS A 800 Details of bonding type rmsd/Z covalent geometry : bond 0.00312 / 0.13 (12946) covalent geometry : angle 0.57122 / 0.29 (17562) SS BOND : bond 0.00263 / 0.12 ( 16) SS BOND : angle 0.36328 / 0.22 ( 32) hydrogen bonds : bond 0.03616 / 2.60 ( 142) hydrogen bonds : angle 5.11471 / 3.66 ( 294) link_BETA1-4 : bond 0.00345 / 0.22 ( 12) link_BETA1-4 : angle 1.30206 / 0.80 ( 36) link_NAG-ASN : bond 0.00114 / 0.08 ( 16) link_NAG-ASN : angle 0.99074 / 0.69 ( 48) Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 3384.38 seconds wall clock time: 58 minutes 38.57 seconds (3518.57 seconds total)