Starting phenix.real_space_refine on Fri May 16 05:21:11 2025 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/8ghr_40047/05_2025/8ghr_40047.cif Found real_map, /net/cci-nas-00/data/ceres_data/8ghr_40047/05_2025/8ghr_40047.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.2 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/cci-nas-00/data/ceres_data/8ghr_40047/05_2025/8ghr_40047.map" default_real_map = "/net/cci-nas-00/data/ceres_data/8ghr_40047/05_2025/8ghr_40047.map" model { file = "/net/cci-nas-00/data/ceres_data/8ghr_40047/05_2025/8ghr_40047.cif" } default_model = "/net/cci-nas-00/data/ceres_data/8ghr_40047/05_2025/8ghr_40047.cif" } resolution = 3.2 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.001 sd= 0.027 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 7 Type Number sf(0) Gaussians Ca 2 9.91 5 Zn 4 6.06 5 P 2 5.49 5 S 72 5.16 5 C 8870 2.51 5 N 2304 2.21 5 O 2610 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 16 residue(s): 0.04s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5687/modules/chem_data/mon_lib" Total number of atoms: 13864 Number of models: 1 Model: "" Number of chains: 12 Chain: "A" Number of atoms: 5887 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 735, 5876 Classifications: {'peptide': 735} Incomplete info: {'truncation_to_alanine': 23} Link IDs: {'PCIS': 3, 'PTRANS': 51, 'TRANS': 680} Unresolved non-hydrogen bonds: 98 Unresolved non-hydrogen angles: 112 Unresolved non-hydrogen dihedrals: 86 Planarities with less than four sites: {'GLN:plan1': 1, 'ASP:plan': 1, 'ASN:plan1': 1, 'HIS:plan': 1, 'GLU:plan': 6, 'ARG:plan': 3} Unresolved non-hydrogen planarities: 54 Conformer: "B" Number of residues, atoms: 735, 5876 Classifications: {'peptide': 735} Incomplete info: {'truncation_to_alanine': 23} Link IDs: {'PCIS': 3, 'PTRANS': 51, 'TRANS': 680} Unresolved non-hydrogen bonds: 98 Unresolved non-hydrogen angles: 112 Unresolved non-hydrogen dihedrals: 86 Planarities with less than four sites: {'GLN:plan1': 1, 'ASP:plan': 1, 'ASN:plan1': 1, 'HIS:plan': 1, 'GLU:plan': 6, 'ARG:plan': 3} Unresolved non-hydrogen planarities: 54 bond proxies already assigned to first conformer: 6040 Chain: "B" Number of atoms: 5887 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 735, 5876 Classifications: {'peptide': 735} Incomplete info: {'truncation_to_alanine': 23} Link IDs: {'PCIS': 3, 'PTRANS': 51, 'TRANS': 680} Unresolved non-hydrogen bonds: 98 Unresolved non-hydrogen angles: 112 Unresolved non-hydrogen dihedrals: 86 Planarities with less than four sites: {'GLN:plan1': 1, 'ASP:plan': 1, 'ASN:plan1': 1, 'HIS:plan': 1, 'GLU:plan': 6, 'ARG:plan': 3} Unresolved non-hydrogen planarities: 54 Conformer: "B" Number of residues, atoms: 735, 5876 Classifications: {'peptide': 735} Incomplete info: {'truncation_to_alanine': 23} Link IDs: {'PCIS': 3, 'PTRANS': 51, 'TRANS': 680} Unresolved non-hydrogen bonds: 98 Unresolved non-hydrogen angles: 112 Unresolved non-hydrogen dihedrals: 86 Planarities with less than four sites: {'GLN:plan1': 1, 'ASP:plan': 1, 'ASN:plan1': 1, 'HIS:plan': 1, 'GLU:plan': 6, 'ARG:plan': 3} Unresolved non-hydrogen planarities: 54 bond proxies already assigned to first conformer: 6040 Chain: "C" Number of atoms: 932 Number of conformers: 1 Conformer: "" Number of residues, atoms: 123, 932 Classifications: {'peptide': 123} Incomplete info: {'truncation_to_alanine': 4} Link IDs: {'PTRANS': 4, 'TRANS': 118} Unresolved non-hydrogen bonds: 16 Unresolved non-hydrogen angles: 17 Unresolved non-hydrogen dihedrals: 15 Planarities with less than four sites: {'GLN:plan1': 1} Unresolved non-hydrogen planarities: 4 Chain: "D" Number of atoms: 932 Number of conformers: 1 Conformer: "" Number of residues, atoms: 123, 932 Classifications: {'peptide': 123} Incomplete info: {'truncation_to_alanine': 4} Link IDs: {'PTRANS': 4, 'TRANS': 118} Unresolved non-hydrogen bonds: 16 Unresolved non-hydrogen angles: 17 Unresolved non-hydrogen dihedrals: 15 Planarities with less than four sites: {'GLN:plan1': 1} Unresolved non-hydrogen planarities: 4 Chain: "E" 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: "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: "A" Number of atoms: 54 Number of conformers: 1 Conformer: "" Number of residues, atoms: 6, 54 Unusual residues: {' CA': 1, ' ZN': 2, 'NAG': 2} Classifications: {'RNA': 1, 'undetermined': 5} Modifications used: {'rna3p': 1} Link IDs: {None: 5} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "B" Number of atoms: 54 Number of conformers: 1 Conformer: "" Number of residues, atoms: 6, 54 Unusual residues: {' CA': 1, ' ZN': 2, 'NAG': 2} Classifications: {'RNA': 1, 'undetermined': 5} Modifications used: {'rna3p': 1} Link IDs: {None: 5} 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: 3 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 3 Classifications: {'water': 3} Link IDs: {None: 2} Chain: "B" Number of atoms: 3 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 3 Classifications: {'water': 3} Link IDs: {None: 2} Residues with excluded nonbonded symmetry interactions: 4 residue: pdb=" N ACYS A 626 " occ=0.50 ... (10 atoms not shown) pdb=" SG BCYS A 626 " occ=0.50 residue: pdb=" N AASN A 700 " occ=0.75 ... (8 atoms not shown) pdb=" CB BASN A 700 " occ=0.25 residue: pdb=" N ACYS B 626 " occ=0.50 ... (10 atoms not shown) pdb=" SG BCYS B 626 " occ=0.50 residue: pdb=" N AASN B 700 " occ=0.75 ... (8 atoms not shown) pdb=" CB BASN B 700 " occ=0.25 Time building chain proxies: 14.47, per 1000 atoms: 1.04 Number of scatterers: 13864 At special positions: 0 Unit cell: (120.61, 124.081, 105.859, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 7 Type Number sf(0) Zn 4 29.99 Ca 2 19.99 S 72 16.00 P 2 15.00 O 2610 8.00 N 2304 7.00 C 8870 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=20, symmetry=0 Simple disulfide: pdb=" SG CYS A 195 " - pdb=" SG CYS A 241 " distance=2.03 Simple disulfide: pdb=" SG CYS A 203 " - pdb=" SG CYS A 415 " distance=2.03 Simple disulfide: pdb=" SG CYS A 431 " - pdb=" SG CYS A 530 " distance=2.03 Simple disulfide: pdb=" SG CYS A 480 " - pdb=" SG CYS A 868 " distance=2.03 Simple disulfide: pdb=" SG CYS A 614 " - pdb=" SG CYS A 672 " distance=2.03 Simple disulfide: pdb=" SG ACYS A 626 " - pdb=" SG CYS A 726 " distance=2.03 Simple disulfide: pdb=" SG CYS A 628 " - pdb=" SG CYS A 711 " distance=2.03 Simple disulfide: pdb=" SG CYS A 726 " - pdb=" SG BCYS A 626 " distance=2.03 Simple disulfide: pdb=" SG CYS A 838 " - pdb=" SG CYS A 848 " distance=2.03 Simple disulfide: pdb=" SG CYS B 195 " - pdb=" SG CYS B 241 " distance=2.03 Simple disulfide: pdb=" SG CYS B 203 " - pdb=" SG CYS B 415 " distance=2.03 Simple disulfide: pdb=" SG CYS B 431 " - pdb=" SG CYS B 530 " distance=2.03 Simple disulfide: pdb=" SG CYS B 480 " - pdb=" SG CYS B 868 " distance=2.03 Simple disulfide: pdb=" SG CYS B 614 " - pdb=" SG CYS B 672 " distance=2.03 Simple disulfide: pdb=" SG ACYS B 626 " - pdb=" SG CYS B 726 " distance=2.03 Simple disulfide: pdb=" SG CYS B 628 " - pdb=" SG CYS B 711 " distance=2.03 Simple disulfide: pdb=" SG CYS B 726 " - pdb=" SG BCYS B 626 " distance=2.03 Simple disulfide: pdb=" SG CYS B 838 " - pdb=" SG CYS B 848 " distance=2.03 Simple disulfide: pdb=" SG CYS C 22 " - pdb=" SG CYS C 97 " distance=2.03 Simple disulfide: pdb=" SG CYS D 22 " - pdb=" SG CYS D 97 " 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 F 1 " - " NAG F 2 " " NAG G 1 " - " NAG G 2 " " NAG H 1 " - " NAG H 2 " NAG-ASN " NAG A1304 " - " ASN A 285 " " NAG A1305 " - " ASN A 477 " " NAG B1304 " - " ASN B 285 " " NAG B1305 " - " ASN B 477 " " NAG E 1 " - " ASN A 341 " " NAG F 1 " - " ASN A 585 " " NAG G 1 " - " ASN B 341 " " NAG H 1 " - " ASN B 585 " Time building additional restraints: 4.19 Conformation dependent library (CDL) restraints added in 3.2 seconds Dynamic metal coordination Zn2+ tetrahedral coordination pdb=" ZN A1301 " pdb="ZN ZN A1301 " - pdb=" NE2 HIS A 380 " pdb="ZN ZN A1301 " - pdb=" NE2 HIS A 535 " pdb=" ZN A1302 " pdb="ZN ZN A1302 " - pdb=" NE2 HIS A 424 " pdb=" ZN B1301 " pdb="ZN ZN B1301 " - pdb=" NE2 HIS B 380 " pdb="ZN ZN B1301 " - pdb=" NE2 HIS B 535 " pdb=" ZN B1302 " pdb="ZN ZN B1302 " - pdb=" NE2 HIS B 424 " 3440 Ramachandran restraints generated. 1720 Oldfield, 0 Emsley, 1720 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 3220 Finding SS restraints... Secondary structure from input PDB file: 60 helices and 26 sheets defined 30.5% alpha, 18.3% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 2.20 Creating SS restraints... Processing helix chain 'A' and resid 189 through 193 Processing helix chain 'A' and resid 221 through 228 removed outlier: 4.036A pdb=" N LEU A 225 " --> pdb=" O ARG A 221 " (cutoff:3.500A) Processing helix chain 'A' and resid 229 through 231 No H-bonds generated for 'chain 'A' and resid 229 through 231' Processing helix chain 'A' and resid 232 through 241 Processing helix chain 'A' and resid 255 through 266 removed outlier: 3.690A pdb=" N ASN A 259 " --> pdb=" O LYS A 255 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N ILE A 263 " --> pdb=" O ASN A 259 " (cutoff:3.500A) removed outlier: 4.310A pdb=" N VAL A 264 " --> pdb=" O HIS A 260 " (cutoff:3.500A) Processing helix chain 'A' and resid 268 through 273 Processing helix chain 'A' and resid 292 through 301 removed outlier: 3.969A pdb=" N LYS A 295 " --> pdb=" O SER A 292 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N PHE A 296 " --> pdb=" O LYS A 293 " (cutoff:3.500A) Proline residue: A 298 - end of helix Processing helix chain 'A' and resid 305 through 313 removed outlier: 3.677A pdb=" N THR A 309 " --> pdb=" O PRO A 305 " (cutoff:3.500A) Processing helix chain 'A' and resid 328 through 332 removed outlier: 3.906A pdb=" N GLY A 331 " --> pdb=" O GLU A 328 " (cutoff:3.500A) Processing helix chain 'A' and resid 345 through 358 Processing helix chain 'A' and resid 375 through 383 Processing helix chain 'A' and resid 386 through 410 removed outlier: 3.857A pdb=" N ILE A 390 " --> pdb=" O SER A 386 " (cutoff:3.500A) Processing helix chain 'A' and resid 437 through 442 Processing helix chain 'A' and resid 470 through 478 removed outlier: 4.169A pdb=" N ILE A 474 " --> pdb=" O ASN A 470 " (cutoff:3.500A) Processing helix chain 'A' and resid 541 through 545 removed outlier: 4.104A pdb=" N GLN A 545 " --> pdb=" O SER A 542 " (cutoff:3.500A) Processing helix chain 'A' and resid 568 through 577 removed outlier: 3.681A pdb=" N LEU A 572 " --> pdb=" O GLU A 568 " (cutoff:3.500A) Processing helix chain 'A' and resid 591 through 595 removed outlier: 3.838A pdb=" N LEU A 594 " --> pdb=" O LEU A 591 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N LEU A 595 " --> pdb=" O ASN A 592 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 591 through 595' Processing helix chain 'A' and resid 637 through 642 Processing helix chain 'A' and resid 645 through 657 Processing helix chain 'A' and resid 721 through 724 Processing helix chain 'A' and resid 725 through 730 removed outlier: 3.896A pdb=" N TYR A 729 " --> pdb=" O LYS A 725 " (cutoff:3.500A) Processing helix chain 'A' and resid 754 through 758 Processing helix chain 'A' and resid 768 through 789 removed outlier: 4.171A pdb=" N ILE A 772 " --> pdb=" O SER A 768 " (cutoff:3.500A) removed outlier: 4.783A pdb=" N LEU A 781 " --> pdb=" O HIS A 777 " (cutoff:3.500A) removed outlier: 4.637A pdb=" N ARG A 782 " --> pdb=" O ASP A 778 " (cutoff:3.500A) Processing helix chain 'A' and resid 809 through 816 removed outlier: 3.905A pdb=" N GLN A 815 " --> pdb=" O GLU A 811 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N LYS A 816 " --> pdb=" O ASN A 812 " (cutoff:3.500A) Processing helix chain 'A' and resid 844 through 848 removed outlier: 3.697A pdb=" N CYS A 848 " --> pdb=" O PRO A 845 " (cutoff:3.500A) Processing helix chain 'A' and resid 873 through 885 removed outlier: 4.473A pdb=" N TRP A 877 " --> pdb=" O HIS A 873 " (cutoff:3.500A) removed outlier: 4.117A pdb=" N VAL A 878 " --> pdb=" O ASP A 874 " (cutoff:3.500A) removed outlier: 4.167A pdb=" N GLU A 879 " --> pdb=" O SER A 875 " (cutoff:3.500A) Processing helix chain 'A' and resid 888 through 897 Processing helix chain 'A' and resid 907 through 916 Processing helix chain 'B' and resid 189 through 193 Processing helix chain 'B' and resid 221 through 228 removed outlier: 4.037A pdb=" N LEU B 225 " --> pdb=" O ARG B 221 " (cutoff:3.500A) Processing helix chain 'B' and resid 229 through 231 No H-bonds generated for 'chain 'B' and resid 229 through 231' Processing helix chain 'B' and resid 232 through 241 Processing helix chain 'B' and resid 255 through 266 removed outlier: 3.689A pdb=" N ASN B 259 " --> pdb=" O LYS B 255 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N ILE B 263 " --> pdb=" O ASN B 259 " (cutoff:3.500A) removed outlier: 4.315A pdb=" N VAL B 264 " --> pdb=" O HIS B 260 " (cutoff:3.500A) Processing helix chain 'B' and resid 268 through 273 Processing helix chain 'B' and resid 292 through 301 removed outlier: 3.969A pdb=" N LYS B 295 " --> pdb=" O SER B 292 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N PHE B 296 " --> pdb=" O LYS B 293 " (cutoff:3.500A) Proline residue: B 298 - end of helix Processing helix chain 'B' and resid 305 through 313 removed outlier: 3.675A pdb=" N THR B 309 " --> pdb=" O PRO B 305 " (cutoff:3.500A) Processing helix chain 'B' and resid 328 through 332 removed outlier: 3.906A pdb=" N GLY B 331 " --> pdb=" O GLU B 328 " (cutoff:3.500A) Processing helix chain 'B' and resid 345 through 358 Processing helix chain 'B' and resid 375 through 383 Processing helix chain 'B' and resid 386 through 410 removed outlier: 3.857A pdb=" N ILE B 390 " --> pdb=" O SER B 386 " (cutoff:3.500A) Processing helix chain 'B' and resid 437 through 442 Processing helix chain 'B' and resid 470 through 478 removed outlier: 4.170A pdb=" N ILE B 474 " --> pdb=" O ASN B 470 " (cutoff:3.500A) Processing helix chain 'B' and resid 541 through 545 removed outlier: 4.071A pdb=" N GLN B 545 " --> pdb=" O SER B 542 " (cutoff:3.500A) Processing helix chain 'B' and resid 568 through 577 removed outlier: 3.682A pdb=" N LEU B 572 " --> pdb=" O GLU B 568 " (cutoff:3.500A) Processing helix chain 'B' and resid 591 through 595 removed outlier: 3.843A pdb=" N LEU B 594 " --> pdb=" O LEU B 591 " (cutoff:3.500A) removed outlier: 3.737A pdb=" N LEU B 595 " --> pdb=" O ASN B 592 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 591 through 595' Processing helix chain 'B' and resid 637 through 642 Processing helix chain 'B' and resid 645 through 657 Processing helix chain 'B' and resid 721 through 724 Processing helix chain 'B' and resid 725 through 730 removed outlier: 3.897A pdb=" N TYR B 729 " --> pdb=" O LYS B 725 " (cutoff:3.500A) Processing helix chain 'B' and resid 754 through 758 Processing helix chain 'B' and resid 768 through 789 removed outlier: 4.171A pdb=" N ILE B 772 " --> pdb=" O SER B 768 " (cutoff:3.500A) removed outlier: 4.783A pdb=" N LEU B 781 " --> pdb=" O HIS B 777 " (cutoff:3.500A) removed outlier: 4.636A pdb=" N ARG B 782 " --> pdb=" O ASP B 778 " (cutoff:3.500A) Processing helix chain 'B' and resid 809 through 816 removed outlier: 3.908A pdb=" N GLN B 815 " --> pdb=" O GLU B 811 " (cutoff:3.500A) removed outlier: 3.763A pdb=" N LYS B 816 " --> pdb=" O ASN B 812 " (cutoff:3.500A) Processing helix chain 'B' and resid 844 through 848 removed outlier: 3.694A pdb=" N CYS B 848 " --> pdb=" O PRO B 845 " (cutoff:3.500A) Processing helix chain 'B' and resid 873 through 885 removed outlier: 4.470A pdb=" N TRP B 877 " --> pdb=" O HIS B 873 " (cutoff:3.500A) removed outlier: 4.096A pdb=" N VAL B 878 " --> pdb=" O ASP B 874 " (cutoff:3.500A) removed outlier: 4.173A pdb=" N GLU B 879 " --> pdb=" O SER B 875 " (cutoff:3.500A) Processing helix chain 'B' and resid 888 through 897 Processing helix chain 'B' and resid 907 through 916 Processing helix chain 'C' and resid 63 through 66 Processing helix chain 'C' and resid 88 through 92 removed outlier: 3.980A pdb=" N THR C 92 " --> pdb=" O VAL C 89 " (cutoff:3.500A) Processing helix chain 'D' and resid 63 through 66 Processing helix chain 'D' and resid 88 through 92 removed outlier: 3.980A pdb=" N THR D 92 " --> pdb=" O VAL D 89 " (cutoff:3.500A) Processing sheet with id=AA1, first strand: chain 'A' and resid 243 through 244 removed outlier: 3.573A pdb=" N THR A 369 " --> pdb=" O GLY A 318 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'A' and resid 248 through 249 Processing sheet with id=AA3, first strand: chain 'A' and resid 279 through 281 Processing sheet with id=AA4, first strand: chain 'A' and resid 427 through 428 Processing sheet with id=AA5, first strand: chain 'A' and resid 447 through 450 removed outlier: 3.806A pdb=" N LEU A 457 " --> pdb=" O LEU A 510 " (cutoff:3.500A) removed outlier: 4.616A pdb=" N LEU A 510 " --> pdb=" O LEU A 457 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'A' and resid 663 through 664 Processing sheet with id=AA7, first strand: chain 'A' and resid 671 through 675 removed outlier: 6.552A pdb=" N MET A 680 " --> pdb=" O THR A 693 " (cutoff:3.500A) removed outlier: 4.425A pdb=" N THR A 693 " --> pdb=" O MET A 680 " (cutoff:3.500A) removed outlier: 6.709A pdb=" N GLY A 682 " --> pdb=" O LEU A 691 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N MET A 689 " --> pdb=" O SER A 684 " (cutoff:3.500A) removed outlier: 6.714A pdb=" N LEU A 691 " --> pdb=" O PRO A 797 " (cutoff:3.500A) removed outlier: 4.460A pdb=" N ALA A 855 " --> pdb=" O ALA A 887 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'A' and resid 702 through 703 removed outlier: 4.589A pdb=" N SER A 702 " --> pdb=" O ASN A 746 " (cutoff:3.500A) removed outlier: 3.912A pdb=" N ASN A 746 " --> pdb=" O SER A 702 " (cutoff:3.500A) No H-bonds generated for sheet with id=AA8 Processing sheet with id=AA9, first strand: chain 'A' and resid 736 through 738 Processing sheet with id=AB1, first strand: chain 'A' and resid 818 through 820 Processing sheet with id=AB2, first strand: chain 'B' and resid 243 through 244 removed outlier: 3.572A pdb=" N THR B 369 " --> pdb=" O GLY B 318 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'B' and resid 248 through 249 Processing sheet with id=AB4, first strand: chain 'B' and resid 279 through 281 Processing sheet with id=AB5, first strand: chain 'B' and resid 427 through 428 Processing sheet with id=AB6, first strand: chain 'B' and resid 447 through 450 removed outlier: 3.808A pdb=" N LEU B 457 " --> pdb=" O LEU B 510 " (cutoff:3.500A) removed outlier: 4.615A pdb=" N LEU B 510 " --> pdb=" O LEU B 457 " (cutoff:3.500A) Processing sheet with id=AB7, first strand: chain 'B' and resid 663 through 664 Processing sheet with id=AB8, first strand: chain 'B' and resid 671 through 675 removed outlier: 6.552A pdb=" N MET B 680 " --> pdb=" O THR B 693 " (cutoff:3.500A) removed outlier: 4.421A pdb=" N THR B 693 " --> pdb=" O MET B 680 " (cutoff:3.500A) removed outlier: 6.708A pdb=" N GLY B 682 " --> pdb=" O LEU B 691 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N MET B 689 " --> pdb=" O SER B 684 " (cutoff:3.500A) removed outlier: 6.712A pdb=" N LEU B 691 " --> pdb=" O PRO B 797 " (cutoff:3.500A) removed outlier: 4.459A pdb=" N ALA B 855 " --> pdb=" O ALA B 887 " (cutoff:3.500A) Processing sheet with id=AB9, first strand: chain 'B' and resid 702 through 703 removed outlier: 4.589A pdb=" N SER B 702 " --> pdb=" O ASN B 746 " (cutoff:3.500A) removed outlier: 3.911A pdb=" N ASN B 746 " --> pdb=" O SER B 702 " (cutoff:3.500A) No H-bonds generated for sheet with id=AB9 Processing sheet with id=AC1, first strand: chain 'B' and resid 736 through 738 Processing sheet with id=AC2, first strand: chain 'B' and resid 818 through 820 Processing sheet with id=AC3, first strand: chain 'C' and resid 3 through 7 Processing sheet with id=AC4, first strand: chain 'C' and resid 11 through 12 removed outlier: 4.374A pdb=" N TYR C 34 " --> pdb=" O PHE C 100 " (cutoff:3.500A) removed outlier: 3.874A pdb=" N ALA C 50 " --> pdb=" O TRP C 37 " (cutoff:3.500A) removed outlier: 6.948A pdb=" N ARG C 39 " --> pdb=" O LEU C 48 " (cutoff:3.500A) removed outlier: 5.790A pdb=" N LEU C 48 " --> pdb=" O ARG C 39 " (cutoff:3.500A) Processing sheet with id=AC5, first strand: chain 'C' and resid 11 through 12 removed outlier: 6.495A pdb=" N CYS C 97 " --> pdb=" O TRP C 114 " (cutoff:3.500A) removed outlier: 4.597A pdb=" N TRP C 114 " --> pdb=" O CYS C 97 " (cutoff:3.500A) removed outlier: 7.043A pdb=" N ARG C 99 " --> pdb=" O ASP C 112 " (cutoff:3.500A) Processing sheet with id=AC6, first strand: chain 'D' and resid 3 through 7 Processing sheet with id=AC7, first strand: chain 'D' and resid 11 through 12 removed outlier: 4.373A pdb=" N TYR D 34 " --> pdb=" O PHE D 100 " (cutoff:3.500A) removed outlier: 3.874A pdb=" N ALA D 50 " --> pdb=" O TRP D 37 " (cutoff:3.500A) removed outlier: 6.949A pdb=" N ARG D 39 " --> pdb=" O LEU D 48 " (cutoff:3.500A) removed outlier: 5.791A pdb=" N LEU D 48 " --> pdb=" O ARG D 39 " (cutoff:3.500A) Processing sheet with id=AC8, first strand: chain 'D' and resid 11 through 12 removed outlier: 6.493A pdb=" N CYS D 97 " --> pdb=" O TRP D 114 " (cutoff:3.500A) removed outlier: 4.595A pdb=" N TRP D 114 " --> pdb=" O CYS D 97 " (cutoff:3.500A) removed outlier: 7.042A pdb=" N ARG D 99 " --> pdb=" O ASP D 112 " (cutoff:3.500A) 474 hydrogen bonds defined for protein. 1242 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: 5.24 Time building geometry restraints manager: 4.81 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: 4407 1.34 - 1.46: 3509 1.46 - 1.58: 6242 1.58 - 1.70: 2 1.70 - 1.82: 102 Bond restraints: 14262 Sorted by residual: bond pdb=" C1 NAG G 2 " pdb=" O5 NAG G 2 " ideal model delta sigma weight residual 1.406 1.435 -0.029 2.00e-02 2.50e+03 2.14e+00 bond pdb=" C1 NAG E 2 " pdb=" O5 NAG E 2 " ideal model delta sigma weight residual 1.406 1.435 -0.029 2.00e-02 2.50e+03 2.13e+00 bond pdb=" C1 NAG A1304 " pdb=" O5 NAG A1304 " ideal model delta sigma weight residual 1.406 1.433 -0.027 2.00e-02 2.50e+03 1.88e+00 bond pdb=" C1 NAG B1305 " pdb=" O5 NAG B1305 " ideal model delta sigma weight residual 1.406 1.433 -0.027 2.00e-02 2.50e+03 1.84e+00 bond pdb=" C1 NAG B1304 " pdb=" O5 NAG B1304 " ideal model delta sigma weight residual 1.406 1.433 -0.027 2.00e-02 2.50e+03 1.80e+00 ... (remaining 14257 not shown) Histogram of bond angle deviations from ideal: 0.00 - 2.04: 19130 2.04 - 4.09: 280 4.09 - 6.13: 24 6.13 - 8.17: 2 8.17 - 10.22: 4 Bond angle restraints: 19440 Sorted by residual: angle pdb=" C SER A 709 " pdb=" N ASN A 710 " pdb=" CA ASN A 710 " ideal model delta sigma weight residual 121.54 127.51 -5.97 1.91e+00 2.74e-01 9.77e+00 angle pdb=" C SER B 709 " pdb=" N ASN B 710 " pdb=" CA ASN B 710 " ideal model delta sigma weight residual 121.54 127.47 -5.93 1.91e+00 2.74e-01 9.62e+00 angle pdb=" C PRO A 483 " pdb=" N ASN A 484 " pdb=" CA ASN A 484 " ideal model delta sigma weight residual 121.54 127.33 -5.79 1.91e+00 2.74e-01 9.19e+00 angle pdb=" C PRO B 483 " pdb=" N ASN B 484 " pdb=" CA ASN B 484 " ideal model delta sigma weight residual 121.54 127.31 -5.77 1.91e+00 2.74e-01 9.13e+00 angle pdb=" CA LEU A 359 " pdb=" CB LEU A 359 " pdb=" CG LEU A 359 " ideal model delta sigma weight residual 116.30 126.52 -10.22 3.50e+00 8.16e-02 8.52e+00 ... (remaining 19435 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 24.47: 8132 24.47 - 48.94: 452 48.94 - 73.40: 32 73.40 - 97.87: 12 97.87 - 122.34: 2 Dihedral angle restraints: 8630 sinusoidal: 3590 harmonic: 5040 Sorted by residual: dihedral pdb=" CB CYS A 628 " pdb=" SG CYS A 628 " pdb=" SG CYS A 711 " pdb=" CB CYS A 711 " ideal model delta sinusoidal sigma weight residual -86.00 1.66 -87.66 1 1.00e+01 1.00e-02 9.21e+01 dihedral pdb=" CB CYS B 628 " pdb=" SG CYS B 628 " pdb=" SG CYS B 711 " pdb=" CB CYS B 711 " ideal model delta sinusoidal sigma weight residual -86.00 1.64 -87.64 1 1.00e+01 1.00e-02 9.20e+01 dihedral pdb=" CB CYS B 195 " pdb=" SG CYS B 195 " pdb=" SG CYS B 241 " pdb=" CB CYS B 241 " ideal model delta sinusoidal sigma weight residual -86.00 -162.28 76.28 1 1.00e+01 1.00e-02 7.32e+01 ... (remaining 8627 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.038: 1449 0.038 - 0.076: 485 0.076 - 0.114: 139 0.114 - 0.152: 41 0.152 - 0.189: 4 Chirality restraints: 2118 Sorted by residual: chirality pdb=" C1 NAG F 1 " pdb=" ND2 ASN A 585 " pdb=" C2 NAG F 1 " pdb=" O5 NAG F 1 " both_signs ideal model delta sigma weight residual False -2.40 -2.21 -0.19 2.00e-01 2.50e+01 8.97e-01 chirality pdb=" C1 NAG H 1 " pdb=" ND2 ASN B 585 " pdb=" C2 NAG H 1 " pdb=" O5 NAG H 1 " both_signs ideal model delta sigma weight residual False -2.40 -2.21 -0.19 2.00e-01 2.50e+01 8.85e-01 chirality pdb=" CA PHE A 257 " pdb=" N PHE A 257 " pdb=" C PHE A 257 " pdb=" CB PHE A 257 " both_signs ideal model delta sigma weight residual False 2.51 2.35 0.16 2.00e-01 2.50e+01 6.36e-01 ... (remaining 2115 not shown) Planarity restraints: 2506 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C SER B 721 " 0.033 5.00e-02 4.00e+02 5.03e-02 4.06e+00 pdb=" N PRO B 722 " -0.087 5.00e-02 4.00e+02 pdb=" CA PRO B 722 " 0.026 5.00e-02 4.00e+02 pdb=" CD PRO B 722 " 0.028 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C SER A 721 " 0.033 5.00e-02 4.00e+02 5.03e-02 4.04e+00 pdb=" N PRO A 722 " -0.087 5.00e-02 4.00e+02 pdb=" CA PRO A 722 " 0.026 5.00e-02 4.00e+02 pdb=" CD PRO A 722 " 0.028 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" CB PHE B 257 " 0.015 2.00e-02 2.50e+03 1.34e-02 3.14e+00 pdb=" CG PHE B 257 " -0.031 2.00e-02 2.50e+03 pdb=" CD1 PHE B 257 " 0.008 2.00e-02 2.50e+03 pdb=" CD2 PHE B 257 " 0.001 2.00e-02 2.50e+03 pdb=" CE1 PHE B 257 " -0.001 2.00e-02 2.50e+03 pdb=" CE2 PHE B 257 " 0.007 2.00e-02 2.50e+03 pdb=" CZ PHE B 257 " 0.001 2.00e-02 2.50e+03 ... (remaining 2503 not shown) Histogram of nonbonded interaction distances: 1.92 - 2.52: 73 2.52 - 3.11: 9535 3.11 - 3.71: 19723 3.71 - 4.30: 28318 4.30 - 4.90: 49299 Nonbonded interactions: 106948 Sorted by model distance: nonbonded pdb="ZN ZN B1301 " pdb=" O2P AMP B1303 " model vdw 1.923 2.230 nonbonded pdb="ZN ZN A1301 " pdb=" O2P AMP A1303 " model vdw 1.925 2.230 nonbonded pdb=" OD1 ASP A 218 " pdb="ZN ZN A1302 " model vdw 1.955 2.230 nonbonded pdb=" OD1 ASP B 218 " pdb="ZN ZN B1302 " model vdw 1.955 2.230 nonbonded pdb=" OD1 ASP A 376 " pdb="ZN ZN A1301 " model vdw 2.042 2.230 ... (remaining 106943 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: 0.00 Found NCS groups: ncs_group { reference = (chain 'A' and (resid 187 through 625 or resid 627 through 699 or resid 701 thro \ ugh 921 or resid 1301 through 1306)) selection = (chain 'B' and (resid 187 through 625 or resid 627 through 699 or resid 701 thro \ ugh 921 or resid 1301 through 1306)) } ncs_group { reference = chain 'C' selection = chain 'D' } ncs_group { reference = chain 'E' selection = chain 'F' selection = chain 'G' selection = chain 'H' } 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=0.25 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: 4.090 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: 0.510 Check model and map are aligned: 0.090 Set scattering table: 0.120 Process input model: 45.900 Find NCS groups from input model: 0.790 Set up NCS constraints: 0.090 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:2.830 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 54.430 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8419 moved from start: 0.0000 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.036 14300 Z= 0.130 Angle : 0.587 10.215 19516 Z= 0.290 Chirality : 0.043 0.189 2118 Planarity : 0.005 0.050 2498 Dihedral : 13.784 122.339 5350 Min Nonbonded Distance : 1.923 Molprobity Statistics. All-atom Clashscore : 5.03 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.86 % Favored : 96.14 % Rotamer: Outliers : 0.00 % Allowed : 0.07 % Favored : 99.93 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 5.17 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.17 (0.20), residues: 1720 helix: 0.41 (0.28), residues: 350 sheet: 0.15 (0.26), residues: 362 loop : -0.33 (0.20), residues: 1008 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP B 307 HIS 0.005 0.001 HIS B 272 PHE 0.031 0.001 PHE B 257 TYR 0.017 0.001 TYR A 261 ARG 0.008 0.000 ARG B 814 Details of bonding type rmsd link_NAG-ASN : bond 0.00131 ( 8) link_NAG-ASN : angle 1.64486 ( 24) link_BETA1-4 : bond 0.00346 ( 4) link_BETA1-4 : angle 1.94532 ( 12) hydrogen bonds : bond 0.16660 ( 464) hydrogen bonds : angle 7.41930 ( 1242) metal coordination : bond 0.00433 ( 6) SS BOND : bond 0.00140 ( 20) SS BOND : angle 0.40940 ( 40) covalent geometry : bond 0.00279 (14262) covalent geometry : angle 0.58301 (19440) *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3440 Ramachandran restraints generated. 1720 Oldfield, 0 Emsley, 1720 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3440 Ramachandran restraints generated. 1720 Oldfield, 0 Emsley, 1720 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 190 residues out of total 1538 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 190 time to evaluate : 1.592 Fit side-chains outliers start: 0 outliers final: 0 residues processed: 190 average time/residue: 0.2493 time to fit residues: 69.3542 Evaluate side-chains 170 residues out of total 1538 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 170 time to evaluate : 1.425 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 170 random chunks: chunk 143 optimal weight: 2.9990 chunk 128 optimal weight: 1.9990 chunk 71 optimal weight: 0.0970 chunk 44 optimal weight: 20.0000 chunk 86 optimal weight: 0.0570 chunk 68 optimal weight: 8.9990 chunk 133 optimal weight: 0.9980 chunk 51 optimal weight: 0.0970 chunk 81 optimal weight: 0.9980 chunk 99 optimal weight: 2.9990 chunk 154 optimal weight: 7.9990 overall best weight: 0.4494 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 202 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 260 HIS A 641 GLN ** B 202 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 260 HIS B 641 GLN Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3765 r_free = 0.3765 target = 0.156520 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 68)----------------| | r_work = 0.3140 r_free = 0.3140 target = 0.106849 restraints weight = 16747.442| |-----------------------------------------------------------------------------| r_work (start): 0.3051 rms_B_bonded: 2.22 r_work: 0.2910 rms_B_bonded: 2.86 restraints_weight: 0.5000 r_work: 0.2775 rms_B_bonded: 4.46 restraints_weight: 0.2500 r_work (final): 0.2775 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.2763 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.2763 r_free = 0.2763 target_work(ls_wunit_k1) = 0.081 | | occupancies: max = 1.00 min = 0.25 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.2763 r_free = 0.2763 target_work(ls_wunit_k1) = 0.081 | | occupancies: max = 1.00 min = 0.24 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| r_final: 0.2763 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8653 moved from start: 0.0757 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.031 14300 Z= 0.105 Angle : 0.577 9.567 19516 Z= 0.286 Chirality : 0.043 0.170 2118 Planarity : 0.005 0.040 2498 Dihedral : 6.411 121.583 2160 Min Nonbonded Distance : 1.873 Molprobity Statistics. All-atom Clashscore : 4.03 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.40 % Favored : 96.60 % Rotamer: Outliers : 0.74 % Allowed : 6.58 % Favored : 92.68 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 5.17 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.01 (0.20), residues: 1720 helix: 0.90 (0.29), residues: 358 sheet: 0.01 (0.27), residues: 336 loop : -0.26 (0.20), residues: 1026 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.001 TRP B 307 HIS 0.009 0.001 HIS B 272 PHE 0.027 0.001 PHE B 257 TYR 0.014 0.001 TYR A 261 ARG 0.007 0.000 ARG B 814 Details of bonding type rmsd link_NAG-ASN : bond 0.00137 ( 8) link_NAG-ASN : angle 1.59881 ( 24) link_BETA1-4 : bond 0.00214 ( 4) link_BETA1-4 : angle 1.24593 ( 12) hydrogen bonds : bond 0.03784 ( 464) hydrogen bonds : angle 5.56313 ( 1242) metal coordination : bond 0.00542 ( 6) SS BOND : bond 0.00293 ( 20) SS BOND : angle 0.81681 ( 40) covalent geometry : bond 0.00240 (14262) covalent geometry : angle 0.57380 (19440) *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3440 Ramachandran restraints generated. 1720 Oldfield, 0 Emsley, 1720 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3440 Ramachandran restraints generated. 1720 Oldfield, 0 Emsley, 1720 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 177 residues out of total 1538 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 11 poor density : 166 time to evaluate : 1.679 Fit side-chains REVERT: A 753 TYR cc_start: 0.8635 (t80) cc_final: 0.7984 (t80) REVERT: B 279 MET cc_start: 0.9595 (ptt) cc_final: 0.9338 (ptt) REVERT: B 753 TYR cc_start: 0.8615 (t80) cc_final: 0.8139 (t80) REVERT: C 92 THR cc_start: 0.8134 (t) cc_final: 0.7908 (t) REVERT: D 92 THR cc_start: 0.8162 (t) cc_final: 0.7949 (t) outliers start: 11 outliers final: 7 residues processed: 169 average time/residue: 0.2754 time to fit residues: 67.6755 Evaluate side-chains 171 residues out of total 1538 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 7 poor density : 164 time to evaluate : 1.750 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 723 VAL Chi-restraints excluded: chain A residue 798 VAL Chi-restraints excluded: chain A residue 869 VAL Chi-restraints excluded: chain B residue 723 VAL Chi-restraints excluded: chain B residue 798 VAL Chi-restraints excluded: chain B residue 820 ILE Chi-restraints excluded: chain B residue 869 VAL Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 170 random chunks: chunk 99 optimal weight: 2.9990 chunk 139 optimal weight: 1.9990 chunk 76 optimal weight: 0.9990 chunk 160 optimal weight: 0.5980 chunk 57 optimal weight: 5.9990 chunk 64 optimal weight: 1.9990 chunk 135 optimal weight: 7.9990 chunk 62 optimal weight: 7.9990 chunk 169 optimal weight: 4.9990 chunk 96 optimal weight: 0.5980 chunk 110 optimal weight: 2.9990 overall best weight: 1.2386 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 202 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 767 GLN A 815 GLN ** B 202 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 767 GLN B 815 GLN Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3694 r_free = 0.3694 target = 0.150636 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 53)----------------| | r_work = 0.3025 r_free = 0.3025 target = 0.098998 restraints weight = 17057.751| |-----------------------------------------------------------------------------| r_work (start): 0.2974 rms_B_bonded: 2.29 r_work: 0.2827 rms_B_bonded: 2.92 restraints_weight: 0.5000 r_work: 0.2693 rms_B_bonded: 4.50 restraints_weight: 0.2500 r_work (final): 0.2693 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.2777 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.2777 r_free = 0.2777 target_work(ls_wunit_k1) = 0.082 | | occupancies: max = 1.00 min = 0.24 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.2777 r_free = 0.2777 target_work(ls_wunit_k1) = 0.082 | | occupancies: max = 1.00 min = 0.23 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| r_final: 0.2777 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8723 moved from start: 0.1004 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.040 14300 Z= 0.165 Angle : 0.611 9.008 19516 Z= 0.304 Chirality : 0.045 0.204 2118 Planarity : 0.005 0.039 2498 Dihedral : 6.518 125.511 2160 Min Nonbonded Distance : 1.819 Molprobity Statistics. All-atom Clashscore : 3.59 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.86 % Favored : 96.14 % Rotamer: Outliers : 0.54 % Allowed : 8.93 % Favored : 90.54 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 5.17 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.10 (0.20), residues: 1720 helix: 0.78 (0.28), residues: 370 sheet: -0.11 (0.28), residues: 314 loop : -0.30 (0.19), residues: 1036 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.001 TRP A 190 HIS 0.008 0.001 HIS A 272 PHE 0.037 0.002 PHE A 257 TYR 0.020 0.001 TYR A 261 ARG 0.005 0.000 ARG B 814 Details of bonding type rmsd link_NAG-ASN : bond 0.00150 ( 8) link_NAG-ASN : angle 1.85617 ( 24) link_BETA1-4 : bond 0.00279 ( 4) link_BETA1-4 : angle 1.63422 ( 12) hydrogen bonds : bond 0.04606 ( 464) hydrogen bonds : angle 5.47646 ( 1242) metal coordination : bond 0.01080 ( 6) SS BOND : bond 0.00219 ( 20) SS BOND : angle 0.69036 ( 40) covalent geometry : bond 0.00414 (14262) covalent geometry : angle 0.60683 (19440) *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3440 Ramachandran restraints generated. 1720 Oldfield, 0 Emsley, 1720 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3440 Ramachandran restraints generated. 1720 Oldfield, 0 Emsley, 1720 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 171 residues out of total 1538 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 8 poor density : 163 time to evaluate : 1.425 Fit side-chains REVERT: A 678 GLN cc_start: 0.8758 (pm20) cc_final: 0.8510 (pm20) REVERT: B 753 TYR cc_start: 0.8646 (t80) cc_final: 0.8213 (t80) outliers start: 8 outliers final: 6 residues processed: 167 average time/residue: 0.2883 time to fit residues: 68.0562 Evaluate side-chains 169 residues out of total 1538 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 6 poor density : 163 time to evaluate : 1.526 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 723 VAL Chi-restraints excluded: chain A residue 798 VAL Chi-restraints excluded: chain A residue 820 ILE Chi-restraints excluded: chain B residue 723 VAL Chi-restraints excluded: chain B residue 798 VAL Chi-restraints excluded: chain B residue 820 ILE Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 170 random chunks: chunk 61 optimal weight: 2.9990 chunk 94 optimal weight: 2.9990 chunk 141 optimal weight: 9.9990 chunk 16 optimal weight: 1.9990 chunk 64 optimal weight: 0.5980 chunk 168 optimal weight: 1.9990 chunk 117 optimal weight: 5.9990 chunk 106 optimal weight: 0.3980 chunk 7 optimal weight: 0.7980 chunk 146 optimal weight: 10.0000 chunk 145 optimal weight: 0.9990 overall best weight: 0.9584 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 202 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 815 GLN ** B 202 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3735 r_free = 0.3735 target = 0.153983 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 69)----------------| | r_work = 0.3084 r_free = 0.3084 target = 0.103231 restraints weight = 16821.235| |-----------------------------------------------------------------------------| r_work (start): 0.2987 rms_B_bonded: 2.28 r_work: 0.2839 rms_B_bonded: 2.93 restraints_weight: 0.5000 r_work: 0.2705 rms_B_bonded: 4.52 restraints_weight: 0.2500 r_work (final): 0.2705 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.2691 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.2691 r_free = 0.2691 target_work(ls_wunit_k1) = 0.077 | | occupancies: max = 1.00 min = 0.23 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.2691 r_free = 0.2691 target_work(ls_wunit_k1) = 0.077 | | occupancies: max = 1.00 min = 0.22 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| r_final: 0.2691 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8720 moved from start: 0.1105 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.036 14300 Z= 0.134 Angle : 0.585 9.377 19516 Z= 0.288 Chirality : 0.043 0.191 2118 Planarity : 0.005 0.039 2498 Dihedral : 6.440 125.157 2160 Min Nonbonded Distance : 1.837 Molprobity Statistics. All-atom Clashscore : 3.62 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.51 % Favored : 96.49 % Rotamer: Outliers : 1.21 % Allowed : 9.13 % Favored : 89.66 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 5.17 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.08 (0.20), residues: 1720 helix: 0.86 (0.28), residues: 370 sheet: -0.06 (0.27), residues: 334 loop : -0.34 (0.19), residues: 1016 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.001 TRP B 307 HIS 0.008 0.001 HIS B 272 PHE 0.028 0.002 PHE B 257 TYR 0.017 0.001 TYR A 775 ARG 0.006 0.000 ARG A 814 Details of bonding type rmsd link_NAG-ASN : bond 0.00092 ( 8) link_NAG-ASN : angle 1.79410 ( 24) link_BETA1-4 : bond 0.00230 ( 4) link_BETA1-4 : angle 1.57404 ( 12) hydrogen bonds : bond 0.04044 ( 464) hydrogen bonds : angle 5.30478 ( 1242) metal coordination : bond 0.00851 ( 6) SS BOND : bond 0.00173 ( 20) SS BOND : angle 0.53703 ( 40) covalent geometry : bond 0.00330 (14262) covalent geometry : angle 0.58134 (19440) *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3440 Ramachandran restraints generated. 1720 Oldfield, 0 Emsley, 1720 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3440 Ramachandran restraints generated. 1720 Oldfield, 0 Emsley, 1720 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 177 residues out of total 1538 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 18 poor density : 159 time to evaluate : 1.477 Fit side-chains REVERT: A 678 GLN cc_start: 0.8801 (pm20) cc_final: 0.8516 (pm20) REVERT: B 753 TYR cc_start: 0.8623 (t80) cc_final: 0.8172 (t80) REVERT: D 92 THR cc_start: 0.8218 (OUTLIER) cc_final: 0.8017 (t) outliers start: 18 outliers final: 13 residues processed: 169 average time/residue: 0.2851 time to fit residues: 69.9487 Evaluate side-chains 173 residues out of total 1538 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 14 poor density : 159 time to evaluate : 1.457 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 710 ASN Chi-restraints excluded: chain A residue 723 VAL Chi-restraints excluded: chain A residue 794 VAL Chi-restraints excluded: chain A residue 798 VAL Chi-restraints excluded: chain A residue 810 LEU Chi-restraints excluded: chain A residue 820 ILE Chi-restraints excluded: chain A residue 834 VAL Chi-restraints excluded: chain B residue 710 ASN Chi-restraints excluded: chain B residue 723 VAL Chi-restraints excluded: chain B residue 794 VAL Chi-restraints excluded: chain B residue 798 VAL Chi-restraints excluded: chain B residue 820 ILE Chi-restraints excluded: chain B residue 834 VAL Chi-restraints excluded: chain D residue 92 THR Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 170 random chunks: chunk 85 optimal weight: 1.9990 chunk 113 optimal weight: 3.9990 chunk 58 optimal weight: 2.9990 chunk 11 optimal weight: 0.8980 chunk 111 optimal weight: 0.4980 chunk 24 optimal weight: 4.9990 chunk 162 optimal weight: 0.3980 chunk 87 optimal weight: 0.8980 chunk 154 optimal weight: 7.9990 chunk 18 optimal weight: 1.9990 chunk 130 optimal weight: 1.9990 overall best weight: 0.9382 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 202 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 815 GLN ** B 202 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 815 GLN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3735 r_free = 0.3735 target = 0.154014 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 35)----------------| | r_work = 0.3248 r_free = 0.3248 target = 0.113825 restraints weight = 16998.001| |-----------------------------------------------------------------------------| r_work (start): 0.3235 rms_B_bonded: 3.39 r_work: 0.2841 rms_B_bonded: 3.79 restraints_weight: 0.5000 r_work (final): 0.2841 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.2751 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.2751 r_free = 0.2751 target_work(ls_wunit_k1) = 0.081 | | occupancies: max = 1.00 min = 0.22 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.2751 r_free = 0.2751 target_work(ls_wunit_k1) = 0.081 | | occupancies: max = 1.00 min = 0.22 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| r_final: 0.2751 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8687 moved from start: 0.1161 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.036 14300 Z= 0.133 Angle : 0.572 8.260 19516 Z= 0.284 Chirality : 0.043 0.187 2118 Planarity : 0.004 0.039 2498 Dihedral : 6.411 125.085 2160 Min Nonbonded Distance : 1.841 Molprobity Statistics. All-atom Clashscore : 3.55 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.45 % Favored : 96.55 % Rotamer: Outliers : 1.28 % Allowed : 9.87 % Favored : 88.86 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 5.17 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.05 (0.20), residues: 1720 helix: 1.05 (0.29), residues: 358 sheet: -0.24 (0.26), residues: 354 loop : -0.29 (0.19), residues: 1008 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.001 TRP B 307 HIS 0.008 0.001 HIS B 272 PHE 0.025 0.002 PHE B 257 TYR 0.013 0.001 TYR A 337 ARG 0.007 0.000 ARG B 814 Details of bonding type rmsd link_NAG-ASN : bond 0.00106 ( 8) link_NAG-ASN : angle 1.82255 ( 24) link_BETA1-4 : bond 0.00248 ( 4) link_BETA1-4 : angle 1.60789 ( 12) hydrogen bonds : bond 0.03970 ( 464) hydrogen bonds : angle 5.21844 ( 1242) metal coordination : bond 0.00824 ( 6) SS BOND : bond 0.00162 ( 20) SS BOND : angle 0.52507 ( 40) covalent geometry : bond 0.00329 (14262) covalent geometry : angle 0.56719 (19440) *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3440 Ramachandran restraints generated. 1720 Oldfield, 0 Emsley, 1720 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3440 Ramachandran restraints generated. 1720 Oldfield, 0 Emsley, 1720 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 186 residues out of total 1538 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 19 poor density : 167 time to evaluate : 1.446 Fit side-chains REVERT: A 753 TYR cc_start: 0.8601 (t80) cc_final: 0.8102 (t80) REVERT: B 753 TYR cc_start: 0.8579 (t80) cc_final: 0.8184 (t80) REVERT: C 61 TYR cc_start: 0.8795 (m-80) cc_final: 0.8535 (m-80) REVERT: D 61 TYR cc_start: 0.8800 (m-80) cc_final: 0.8537 (m-80) outliers start: 19 outliers final: 14 residues processed: 176 average time/residue: 0.2947 time to fit residues: 74.2693 Evaluate side-chains 177 residues out of total 1538 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 14 poor density : 163 time to evaluate : 1.518 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 402 MET Chi-restraints excluded: chain A residue 710 ASN Chi-restraints excluded: chain A residue 723 VAL Chi-restraints excluded: chain A residue 794 VAL Chi-restraints excluded: chain A residue 798 VAL Chi-restraints excluded: chain A residue 810 LEU Chi-restraints excluded: chain A residue 820 ILE Chi-restraints excluded: chain A residue 834 VAL Chi-restraints excluded: chain B residue 402 MET Chi-restraints excluded: chain B residue 710 ASN Chi-restraints excluded: chain B residue 723 VAL Chi-restraints excluded: chain B residue 794 VAL Chi-restraints excluded: chain B residue 798 VAL Chi-restraints excluded: chain B residue 834 VAL Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 170 random chunks: chunk 78 optimal weight: 3.9990 chunk 33 optimal weight: 2.9990 chunk 120 optimal weight: 0.5980 chunk 5 optimal weight: 3.9990 chunk 13 optimal weight: 1.9990 chunk 112 optimal weight: 0.4980 chunk 8 optimal weight: 0.6980 chunk 72 optimal weight: 2.9990 chunk 27 optimal weight: 0.8980 chunk 103 optimal weight: 0.8980 chunk 65 optimal weight: 4.9990 overall best weight: 0.7180 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 202 GLN B 202 GLN B 815 GLN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3737 r_free = 0.3737 target = 0.154217 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 43)----------------| | r_work = 0.3230 r_free = 0.3230 target = 0.112774 restraints weight = 17086.423| |-----------------------------------------------------------------------------| r_work (start): 0.3214 rms_B_bonded: 3.66 r_work: 0.2864 rms_B_bonded: 3.62 restraints_weight: 0.5000 r_work (final): 0.2864 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.2812 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.2812 r_free = 0.2812 target_work(ls_wunit_k1) = 0.084 | | occupancies: max = 1.00 min = 0.22 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.2812 r_free = 0.2812 target_work(ls_wunit_k1) = 0.084 | | occupancies: max = 1.00 min = 0.21 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| r_final: 0.2812 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8665 moved from start: 0.1201 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.033 14300 Z= 0.115 Angle : 0.563 9.533 19516 Z= 0.277 Chirality : 0.042 0.172 2118 Planarity : 0.004 0.038 2498 Dihedral : 6.338 124.335 2160 Min Nonbonded Distance : 1.865 Molprobity Statistics. All-atom Clashscore : 3.62 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.16 % Favored : 96.84 % Rotamer: Outliers : 1.41 % Allowed : 10.13 % Favored : 88.46 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 5.17 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.00 (0.20), residues: 1720 helix: 1.11 (0.29), residues: 358 sheet: -0.24 (0.26), residues: 354 loop : -0.24 (0.19), residues: 1008 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP B 307 HIS 0.007 0.001 HIS B 272 PHE 0.020 0.001 PHE B 257 TYR 0.016 0.001 TYR A 775 ARG 0.006 0.000 ARG B 814 Details of bonding type rmsd link_NAG-ASN : bond 0.00077 ( 8) link_NAG-ASN : angle 1.75331 ( 24) link_BETA1-4 : bond 0.00252 ( 4) link_BETA1-4 : angle 1.54856 ( 12) hydrogen bonds : bond 0.03657 ( 464) hydrogen bonds : angle 5.12655 ( 1242) metal coordination : bond 0.00634 ( 6) SS BOND : bond 0.00134 ( 20) SS BOND : angle 0.48305 ( 40) covalent geometry : bond 0.00279 (14262) covalent geometry : angle 0.55940 (19440) *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3440 Ramachandran restraints generated. 1720 Oldfield, 0 Emsley, 1720 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3440 Ramachandran restraints generated. 1720 Oldfield, 0 Emsley, 1720 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 186 residues out of total 1538 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 21 poor density : 165 time to evaluate : 1.577 Fit side-chains REVERT: A 678 GLN cc_start: 0.8636 (pm20) cc_final: 0.8071 (pm20) REVERT: B 753 TYR cc_start: 0.8544 (t80) cc_final: 0.8262 (t80) REVERT: C 61 TYR cc_start: 0.8751 (m-80) cc_final: 0.8422 (m-80) REVERT: D 61 TYR cc_start: 0.8736 (m-80) cc_final: 0.8399 (m-80) outliers start: 21 outliers final: 16 residues processed: 175 average time/residue: 0.2802 time to fit residues: 70.6908 Evaluate side-chains 179 residues out of total 1538 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 16 poor density : 163 time to evaluate : 1.520 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 402 MET Chi-restraints excluded: chain A residue 710 ASN Chi-restraints excluded: chain A residue 723 VAL Chi-restraints excluded: chain A residue 794 VAL Chi-restraints excluded: chain A residue 798 VAL Chi-restraints excluded: chain A residue 810 LEU Chi-restraints excluded: chain A residue 820 ILE Chi-restraints excluded: chain A residue 834 VAL Chi-restraints excluded: chain B residue 402 MET Chi-restraints excluded: chain B residue 689 MET Chi-restraints excluded: chain B residue 710 ASN Chi-restraints excluded: chain B residue 723 VAL Chi-restraints excluded: chain B residue 794 VAL Chi-restraints excluded: chain B residue 798 VAL Chi-restraints excluded: chain B residue 820 ILE Chi-restraints excluded: chain B residue 834 VAL Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 170 random chunks: chunk 79 optimal weight: 1.9990 chunk 97 optimal weight: 2.9990 chunk 30 optimal weight: 0.7980 chunk 72 optimal weight: 2.9990 chunk 160 optimal weight: 0.1980 chunk 39 optimal weight: 0.9990 chunk 85 optimal weight: 1.9990 chunk 159 optimal weight: 9.9990 chunk 70 optimal weight: 0.8980 chunk 147 optimal weight: 9.9990 chunk 99 optimal weight: 0.9990 overall best weight: 0.7784 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 815 GLN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3729 r_free = 0.3729 target = 0.153656 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 55)----------------| | r_work = 0.3081 r_free = 0.3081 target = 0.103064 restraints weight = 17064.848| |-----------------------------------------------------------------------------| r_work (start): 0.2987 rms_B_bonded: 2.36 r_work: 0.2827 rms_B_bonded: 3.00 restraints_weight: 0.5000 r_work: 0.2690 rms_B_bonded: 4.64 restraints_weight: 0.2500 r_work (final): 0.2690 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.2703 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.2703 r_free = 0.2703 target_work(ls_wunit_k1) = 0.077 | | occupancies: max = 1.00 min = 0.21 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.2703 r_free = 0.2703 target_work(ls_wunit_k1) = 0.077 | | occupancies: max = 1.00 min = 0.20 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| r_final: 0.2703 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8713 moved from start: 0.1265 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.034 14300 Z= 0.119 Angle : 0.561 9.132 19516 Z= 0.277 Chirality : 0.042 0.171 2118 Planarity : 0.004 0.038 2498 Dihedral : 6.324 124.240 2160 Min Nonbonded Distance : 1.861 Molprobity Statistics. All-atom Clashscore : 3.37 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.40 % Favored : 96.60 % Rotamer: Outliers : 1.01 % Allowed : 10.81 % Favored : 88.19 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 5.17 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.03 (0.20), residues: 1720 helix: 1.17 (0.29), residues: 358 sheet: -0.26 (0.26), residues: 354 loop : -0.22 (0.19), residues: 1008 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.001 TRP B 307 HIS 0.007 0.001 HIS A 272 PHE 0.020 0.001 PHE A 257 TYR 0.013 0.001 TYR A 337 ARG 0.006 0.000 ARG A 814 Details of bonding type rmsd link_NAG-ASN : bond 0.00077 ( 8) link_NAG-ASN : angle 1.75351 ( 24) link_BETA1-4 : bond 0.00259 ( 4) link_BETA1-4 : angle 1.56982 ( 12) hydrogen bonds : bond 0.03675 ( 464) hydrogen bonds : angle 5.07382 ( 1242) metal coordination : bond 0.00679 ( 6) SS BOND : bond 0.00138 ( 20) SS BOND : angle 0.47212 ( 40) covalent geometry : bond 0.00291 (14262) covalent geometry : angle 0.55650 (19440) *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3440 Ramachandran restraints generated. 1720 Oldfield, 0 Emsley, 1720 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3440 Ramachandran restraints generated. 1720 Oldfield, 0 Emsley, 1720 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 180 residues out of total 1538 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 15 poor density : 165 time to evaluate : 1.628 Fit side-chains REVERT: A 678 GLN cc_start: 0.8751 (pm20) cc_final: 0.8479 (pm20) REVERT: C 61 TYR cc_start: 0.8750 (m-80) cc_final: 0.8391 (m-80) outliers start: 15 outliers final: 14 residues processed: 171 average time/residue: 0.2904 time to fit residues: 70.4323 Evaluate side-chains 176 residues out of total 1538 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 14 poor density : 162 time to evaluate : 1.555 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 402 MET Chi-restraints excluded: chain A residue 710 ASN Chi-restraints excluded: chain A residue 723 VAL Chi-restraints excluded: chain A residue 794 VAL Chi-restraints excluded: chain A residue 798 VAL Chi-restraints excluded: chain A residue 820 ILE Chi-restraints excluded: chain A residue 834 VAL Chi-restraints excluded: chain B residue 402 MET Chi-restraints excluded: chain B residue 710 ASN Chi-restraints excluded: chain B residue 723 VAL Chi-restraints excluded: chain B residue 794 VAL Chi-restraints excluded: chain B residue 798 VAL Chi-restraints excluded: chain B residue 810 LEU Chi-restraints excluded: chain B residue 834 VAL Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 170 random chunks: chunk 136 optimal weight: 1.9990 chunk 87 optimal weight: 2.9990 chunk 1 optimal weight: 1.9990 chunk 76 optimal weight: 0.8980 chunk 145 optimal weight: 3.9990 chunk 29 optimal weight: 1.9990 chunk 92 optimal weight: 1.9990 chunk 168 optimal weight: 2.9990 chunk 10 optimal weight: 1.9990 chunk 149 optimal weight: 2.9990 chunk 95 optimal weight: 5.9990 overall best weight: 1.7788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3689 r_free = 0.3689 target = 0.150186 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 41)----------------| | r_work = 0.3200 r_free = 0.3200 target = 0.110358 restraints weight = 17005.865| |-----------------------------------------------------------------------------| r_work (start): 0.3203 rms_B_bonded: 3.46 r_work: 0.2802 rms_B_bonded: 3.65 restraints_weight: 0.5000 r_work (final): 0.2802 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.2712 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.2712 r_free = 0.2712 target_work(ls_wunit_k1) = 0.078 | | occupancies: max = 1.00 min = 0.20 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.2712 r_free = 0.2712 target_work(ls_wunit_k1) = 0.078 | | occupancies: max = 1.00 min = 0.20 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| r_final: 0.2712 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8725 moved from start: 0.1435 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.049 14300 Z= 0.217 Angle : 0.665 10.686 19516 Z= 0.329 Chirality : 0.046 0.233 2118 Planarity : 0.005 0.038 2498 Dihedral : 6.706 128.529 2160 Min Nonbonded Distance : 1.783 Molprobity Statistics. All-atom Clashscore : 3.22 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.39 % Favored : 95.61 % Rotamer: Outliers : 1.34 % Allowed : 11.14 % Favored : 87.52 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 5.17 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.27 (0.20), residues: 1720 helix: 0.72 (0.28), residues: 370 sheet: -0.26 (0.28), residues: 314 loop : -0.43 (0.19), residues: 1036 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.002 TRP A 190 HIS 0.008 0.001 HIS B 272 PHE 0.030 0.002 PHE A 257 TYR 0.021 0.002 TYR A 775 ARG 0.006 0.000 ARG B 814 Details of bonding type rmsd link_NAG-ASN : bond 0.00210 ( 8) link_NAG-ASN : angle 2.10088 ( 24) link_BETA1-4 : bond 0.00246 ( 4) link_BETA1-4 : angle 1.90229 ( 12) hydrogen bonds : bond 0.05146 ( 464) hydrogen bonds : angle 5.35880 ( 1242) metal coordination : bond 0.01435 ( 6) SS BOND : bond 0.00254 ( 20) SS BOND : angle 0.61703 ( 40) covalent geometry : bond 0.00549 (14262) covalent geometry : angle 0.66039 (19440) *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3440 Ramachandran restraints generated. 1720 Oldfield, 0 Emsley, 1720 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3440 Ramachandran restraints generated. 1720 Oldfield, 0 Emsley, 1720 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 184 residues out of total 1538 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 20 poor density : 164 time to evaluate : 1.474 Fit side-chains REVERT: A 678 GLN cc_start: 0.8729 (pm20) cc_final: 0.8448 (pm20) REVERT: B 753 TYR cc_start: 0.8630 (t80) cc_final: 0.8114 (t80) REVERT: C 61 TYR cc_start: 0.8777 (m-80) cc_final: 0.8516 (m-80) outliers start: 20 outliers final: 18 residues processed: 175 average time/residue: 0.2907 time to fit residues: 73.3496 Evaluate side-chains 183 residues out of total 1538 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 18 poor density : 165 time to evaluate : 1.401 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 710 ASN Chi-restraints excluded: chain A residue 723 VAL Chi-restraints excluded: chain A residue 794 VAL Chi-restraints excluded: chain A residue 798 VAL Chi-restraints excluded: chain A residue 810 LEU Chi-restraints excluded: chain A residue 820 ILE Chi-restraints excluded: chain A residue 834 VAL Chi-restraints excluded: chain B residue 710 ASN Chi-restraints excluded: chain B residue 723 VAL Chi-restraints excluded: chain B residue 794 VAL Chi-restraints excluded: chain B residue 798 VAL Chi-restraints excluded: chain B residue 810 LEU Chi-restraints excluded: chain B residue 820 ILE Chi-restraints excluded: chain B residue 834 VAL Chi-restraints excluded: chain C residue 2 VAL Chi-restraints excluded: chain C residue 75 ILE Chi-restraints excluded: chain D residue 2 VAL Chi-restraints excluded: chain D residue 75 ILE Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 170 random chunks: chunk 119 optimal weight: 1.9990 chunk 114 optimal weight: 0.8980 chunk 124 optimal weight: 0.8980 chunk 168 optimal weight: 0.8980 chunk 89 optimal weight: 0.9990 chunk 91 optimal weight: 0.5980 chunk 127 optimal weight: 7.9990 chunk 94 optimal weight: 0.5980 chunk 73 optimal weight: 5.9990 chunk 25 optimal weight: 0.9990 chunk 108 optimal weight: 0.9990 overall best weight: 0.7780 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3721 r_free = 0.3721 target = 0.152879 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 74)----------------| | r_work = 0.3069 r_free = 0.3069 target = 0.102010 restraints weight = 16873.492| |-----------------------------------------------------------------------------| r_work (start): 0.2987 rms_B_bonded: 2.24 r_work: 0.2838 rms_B_bonded: 2.90 restraints_weight: 0.5000 r_work: 0.2701 rms_B_bonded: 4.48 restraints_weight: 0.2500 r_work (final): 0.2701 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.2686 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.2686 r_free = 0.2686 target_work(ls_wunit_k1) = 0.077 | | occupancies: max = 1.00 min = 0.20 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.2686 r_free = 0.2686 target_work(ls_wunit_k1) = 0.077 | | occupancies: max = 1.00 min = 0.19 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| r_final: 0.2686 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8720 moved from start: 0.1379 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.036 14300 Z= 0.123 Angle : 0.570 10.447 19516 Z= 0.283 Chirality : 0.042 0.183 2118 Planarity : 0.004 0.038 2498 Dihedral : 6.459 125.951 2160 Min Nonbonded Distance : 1.856 Molprobity Statistics. All-atom Clashscore : 3.37 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.10 % Favored : 96.90 % Rotamer: Outliers : 1.14 % Allowed : 11.28 % Favored : 87.58 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 5.17 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.08 (0.20), residues: 1720 helix: 1.08 (0.29), residues: 358 sheet: -0.28 (0.26), residues: 354 loop : -0.32 (0.19), residues: 1008 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP B 307 HIS 0.007 0.001 HIS A 272 PHE 0.020 0.001 PHE A 257 TYR 0.015 0.001 TYR A 775 ARG 0.007 0.000 ARG B 814 Details of bonding type rmsd link_NAG-ASN : bond 0.00095 ( 8) link_NAG-ASN : angle 1.81372 ( 24) link_BETA1-4 : bond 0.00259 ( 4) link_BETA1-4 : angle 1.58839 ( 12) hydrogen bonds : bond 0.03771 ( 464) hydrogen bonds : angle 5.12903 ( 1242) metal coordination : bond 0.00738 ( 6) SS BOND : bond 0.00147 ( 20) SS BOND : angle 0.47675 ( 40) covalent geometry : bond 0.00300 (14262) covalent geometry : angle 0.56535 (19440) *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3440 Ramachandran restraints generated. 1720 Oldfield, 0 Emsley, 1720 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3440 Ramachandran restraints generated. 1720 Oldfield, 0 Emsley, 1720 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 175 residues out of total 1538 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 17 poor density : 158 time to evaluate : 1.525 Fit side-chains REVERT: A 678 GLN cc_start: 0.8774 (pm20) cc_final: 0.8497 (pm20) REVERT: A 814 ARG cc_start: 0.8684 (tpp80) cc_final: 0.8336 (tpp80) REVERT: B 753 TYR cc_start: 0.8596 (t80) cc_final: 0.8295 (t80) REVERT: B 814 ARG cc_start: 0.8696 (tpp80) cc_final: 0.8358 (tpp80) outliers start: 17 outliers final: 16 residues processed: 168 average time/residue: 0.2820 time to fit residues: 68.3665 Evaluate side-chains 172 residues out of total 1538 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 16 poor density : 156 time to evaluate : 1.554 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 710 ASN Chi-restraints excluded: chain A residue 723 VAL Chi-restraints excluded: chain A residue 794 VAL Chi-restraints excluded: chain A residue 798 VAL Chi-restraints excluded: chain A residue 820 ILE Chi-restraints excluded: chain A residue 834 VAL Chi-restraints excluded: chain B residue 710 ASN Chi-restraints excluded: chain B residue 723 VAL Chi-restraints excluded: chain B residue 794 VAL Chi-restraints excluded: chain B residue 798 VAL Chi-restraints excluded: chain B residue 810 LEU Chi-restraints excluded: chain B residue 834 VAL Chi-restraints excluded: chain C residue 2 VAL Chi-restraints excluded: chain C residue 6 GLU Chi-restraints excluded: chain D residue 2 VAL Chi-restraints excluded: chain D residue 6 GLU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 170 random chunks: chunk 36 optimal weight: 0.9990 chunk 89 optimal weight: 0.5980 chunk 104 optimal weight: 1.9990 chunk 167 optimal weight: 3.9990 chunk 77 optimal weight: 0.0060 chunk 84 optimal weight: 0.5980 chunk 37 optimal weight: 2.9990 chunk 85 optimal weight: 0.1980 chunk 29 optimal weight: 0.9980 chunk 20 optimal weight: 0.6980 chunk 24 optimal weight: 0.9980 overall best weight: 0.4196 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 815 GLN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3753 r_free = 0.3753 target = 0.155719 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 54)----------------| | r_work = 0.3122 r_free = 0.3122 target = 0.105621 restraints weight = 16865.832| |-----------------------------------------------------------------------------| r_work (start): 0.3023 rms_B_bonded: 2.34 r_work: 0.2875 rms_B_bonded: 2.85 restraints_weight: 0.5000 r_work: 0.2736 rms_B_bonded: 4.45 restraints_weight: 0.2500 r_work (final): 0.2736 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.2733 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.2733 r_free = 0.2733 target_work(ls_wunit_k1) = 0.079 | | occupancies: max = 1.00 min = 0.19 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.2733 r_free = 0.2733 target_work(ls_wunit_k1) = 0.079 | | occupancies: max = 1.00 min = 0.18 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| r_final: 0.2733 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8661 moved from start: 0.1370 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.033 14300 Z= 0.095 Angle : 0.545 9.930 19516 Z= 0.267 Chirality : 0.041 0.161 2118 Planarity : 0.004 0.038 2498 Dihedral : 6.173 122.227 2160 Min Nonbonded Distance : 1.932 Molprobity Statistics. All-atom Clashscore : 3.85 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.40 % Favored : 96.60 % Rotamer: Outliers : 1.14 % Allowed : 11.68 % Favored : 87.18 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 5.17 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.09 (0.20), residues: 1720 helix: 1.30 (0.30), residues: 360 sheet: -0.24 (0.27), residues: 334 loop : -0.23 (0.19), residues: 1026 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP B 307 HIS 0.007 0.001 HIS B 272 PHE 0.015 0.001 PHE A 257 TYR 0.012 0.001 TYR A 337 ARG 0.007 0.000 ARG B 814 Details of bonding type rmsd link_NAG-ASN : bond 0.00093 ( 8) link_NAG-ASN : angle 1.62220 ( 24) link_BETA1-4 : bond 0.00278 ( 4) link_BETA1-4 : angle 1.47667 ( 12) hydrogen bonds : bond 0.03002 ( 464) hydrogen bonds : angle 4.87790 ( 1242) metal coordination : bond 0.00330 ( 6) SS BOND : bond 0.00104 ( 20) SS BOND : angle 0.41955 ( 40) covalent geometry : bond 0.00221 (14262) covalent geometry : angle 0.54170 (19440) ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3440 Ramachandran restraints generated. 1720 Oldfield, 0 Emsley, 1720 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3440 Ramachandran restraints generated. 1720 Oldfield, 0 Emsley, 1720 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 184 residues out of total 1538 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 17 poor density : 167 time to evaluate : 1.609 Fit side-chains REVERT: A 753 TYR cc_start: 0.8549 (t80) cc_final: 0.8057 (t80) REVERT: A 814 ARG cc_start: 0.8675 (tpp80) cc_final: 0.8311 (tpp80) REVERT: B 758 LEU cc_start: 0.8953 (mt) cc_final: 0.8719 (mt) outliers start: 17 outliers final: 16 residues processed: 173 average time/residue: 0.2999 time to fit residues: 73.4348 Evaluate side-chains 176 residues out of total 1538 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 16 poor density : 160 time to evaluate : 1.435 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 689 MET Chi-restraints excluded: chain A residue 710 ASN Chi-restraints excluded: chain A residue 723 VAL Chi-restraints excluded: chain A residue 794 VAL Chi-restraints excluded: chain A residue 798 VAL Chi-restraints excluded: chain A residue 810 LEU Chi-restraints excluded: chain A residue 820 ILE Chi-restraints excluded: chain B residue 710 ASN Chi-restraints excluded: chain B residue 723 VAL Chi-restraints excluded: chain B residue 794 VAL Chi-restraints excluded: chain B residue 798 VAL Chi-restraints excluded: chain B residue 810 LEU Chi-restraints excluded: chain C residue 2 VAL Chi-restraints excluded: chain C residue 6 GLU Chi-restraints excluded: chain D residue 2 VAL Chi-restraints excluded: chain D residue 6 GLU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 170 random chunks: chunk 114 optimal weight: 9.9990 chunk 19 optimal weight: 2.9990 chunk 113 optimal weight: 0.6980 chunk 80 optimal weight: 1.9990 chunk 124 optimal weight: 0.6980 chunk 156 optimal weight: 0.0970 chunk 142 optimal weight: 0.9990 chunk 143 optimal weight: 0.0980 chunk 43 optimal weight: 0.0670 chunk 35 optimal weight: 1.9990 chunk 11 optimal weight: 0.7980 overall best weight: 0.3316 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 815 GLN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3763 r_free = 0.3763 target = 0.156492 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 60)----------------| | r_work = 0.3158 r_free = 0.3158 target = 0.108750 restraints weight = 16942.964| |-----------------------------------------------------------------------------| r_work (start): 0.3066 rms_B_bonded: 2.40 r_work: 0.2867 rms_B_bonded: 3.15 restraints_weight: 0.5000 r_work: 0.2725 rms_B_bonded: 4.88 restraints_weight: 0.2500 r_work (final): 0.2725 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.2716 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.2716 r_free = 0.2716 target_work(ls_wunit_k1) = 0.078 | | occupancies: max = 1.00 min = 0.18 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.2716 r_free = 0.2716 target_work(ls_wunit_k1) = 0.078 | | occupancies: max = 1.00 min = 0.18 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| r_final: 0.2716 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8670 moved from start: 0.1403 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.032 14300 Z= 0.091 Angle : 0.532 10.937 19516 Z= 0.260 Chirality : 0.041 0.160 2118 Planarity : 0.004 0.038 2498 Dihedral : 6.076 121.192 2160 Min Nonbonded Distance : 1.935 Molprobity Statistics. All-atom Clashscore : 3.81 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.28 % Favored : 96.72 % Rotamer: Outliers : 1.01 % Allowed : 11.74 % Favored : 87.25 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 5.17 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.21 (0.20), residues: 1720 helix: 1.40 (0.30), residues: 360 sheet: -0.16 (0.27), residues: 354 loop : -0.15 (0.20), residues: 1006 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP B 307 HIS 0.007 0.001 HIS B 272 PHE 0.013 0.001 PHE A 257 TYR 0.011 0.001 TYR A 337 ARG 0.007 0.000 ARG B 814 Details of bonding type rmsd link_NAG-ASN : bond 0.00082 ( 8) link_NAG-ASN : angle 1.55886 ( 24) link_BETA1-4 : bond 0.00299 ( 4) link_BETA1-4 : angle 1.43261 ( 12) hydrogen bonds : bond 0.02877 ( 464) hydrogen bonds : angle 4.77385 ( 1242) metal coordination : bond 0.00301 ( 6) SS BOND : bond 0.00096 ( 20) SS BOND : angle 0.40818 ( 40) covalent geometry : bond 0.00211 (14262) covalent geometry : angle 0.52846 (19440) Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 8567.59 seconds wall clock time: 148 minutes 36.30 seconds (8916.30 seconds total)