Starting phenix.real_space_refine on Sat Jul 4 20:19:28 2026 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, restraint, /net/cci-nas-00/data/ceres_data/7y42_33600/07_2026/7y42_33600.cif Found real_map, /net/cci-nas-00/data/ceres_data/7y42_33600/07_2026/7y42_33600.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.45 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { model { file = "/net/cci-nas-00/data/ceres_data/7y42_33600/07_2026/7y42_33600.cif" } default_model = "/net/cci-nas-00/data/ceres_data/7y42_33600/07_2026/7y42_33600.cif" restraint_files = "/net/cci-nas-00/data/ceres_data/7y42_33600/07_2026/7y42_33600.cif" default_restraint = "/net/cci-nas-00/data/ceres_data/7y42_33600/07_2026/7y42_33600.cif" real_map_files = "/net/cci-nas-00/data/ceres_data/7y42_33600/07_2026/7y42_33600.map" default_real_map = "/net/cci-nas-00/data/ceres_data/7y42_33600/07_2026/7y42_33600.map" } resolution = 3.45 write_initial_geo_file = False refinement { macro_cycles = 10 } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.003 sd= 0.048 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 4 Type Number sf(0) Gaussians S 90 5.16 5 C 14709 2.51 5 N 3780 2.21 5 O 4479 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 93 residue(s): 0.02s Monomer Library directory: "/net/cci-filer3/home/dcliebschner/04_cryoem/Phenix-dev-6108/lib/python3.11/site-packages/chem_data/mon_lib" Total number of atoms: 23058 Number of models: 1 Model: "" Number of chains: 6 Chain: "A" Number of atoms: 7538 Number of conformers: 1 Conformer: "" Number of residues, atoms: 968, 7538 Classifications: {'peptide': 968} Incomplete info: {'truncation_to_alanine': 4} Link IDs: {'PTRANS': 46, 'TRANS': 921} Chain breaks: 15 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 4 Chain: "B" Number of atoms: 7538 Number of conformers: 1 Conformer: "" Number of residues, atoms: 968, 7538 Classifications: {'peptide': 968} Incomplete info: {'truncation_to_alanine': 4} Link IDs: {'PTRANS': 46, 'TRANS': 921} Chain breaks: 15 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 4 Chain: "D" Number of atoms: 7538 Number of conformers: 1 Conformer: "" Number of residues, atoms: 968, 7538 Classifications: {'peptide': 968} Incomplete info: {'truncation_to_alanine': 4} Link IDs: {'PTRANS': 46, 'TRANS': 921} Chain breaks: 15 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 4 Chain: "A" Number of atoms: 148 Number of conformers: 1 Conformer: "" Number of residues, atoms: 10, 148 Unusual residues: {'NAG': 9, 'REA': 1} Classifications: {'undetermined': 10} Link IDs: {None: 9} Unresolved non-hydrogen bonds: 9 Unresolved non-hydrogen angles: 18 Unresolved non-hydrogen chiralities: 9 Chain: "B" Number of atoms: 148 Number of conformers: 1 Conformer: "" Number of residues, atoms: 10, 148 Unusual residues: {'NAG': 9, 'REA': 1} Classifications: {'undetermined': 10} Link IDs: {None: 9} Unresolved non-hydrogen bonds: 9 Unresolved non-hydrogen angles: 18 Unresolved non-hydrogen chiralities: 9 Chain: "D" Number of atoms: 148 Number of conformers: 1 Conformer: "" Number of residues, atoms: 10, 148 Unusual residues: {'NAG': 9, 'REA': 1} Classifications: {'undetermined': 10} Link IDs: {None: 9} Unresolved non-hydrogen bonds: 9 Unresolved non-hydrogen angles: 18 Unresolved non-hydrogen chiralities: 9 Time building chain proxies: 4.48, per 1000 atoms: 0.19 Number of scatterers: 23058 At special positions: 0 Unit cell: (128.04, 131.92, 177.51, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 4 Type Number sf(0) S 90 16.00 O 4479 8.00 N 3780 7.00 C 14709 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=24, symmetry=0 Simple disulfide: pdb=" SG CYS A 291 " - pdb=" SG CYS A 301 " distance=2.03 Simple disulfide: pdb=" SG CYS A 379 " - pdb=" SG CYS A 432 " distance=2.03 Simple disulfide: pdb=" SG CYS A 391 " - pdb=" SG CYS A 525 " distance=2.03 Simple disulfide: pdb=" SG CYS A 480 " - pdb=" SG CYS A 488 " distance=2.03 Simple disulfide: pdb=" SG CYS A 617 " - pdb=" SG CYS A 649 " distance=2.03 Simple disulfide: pdb=" SG CYS A 662 " - pdb=" SG CYS A 671 " distance=2.03 Simple disulfide: pdb=" SG CYS A 743 " - pdb=" SG CYS A 749 " distance=2.03 Simple disulfide: pdb=" SG CYS A1032 " - pdb=" SG CYS A1043 " distance=2.03 Simple disulfide: pdb=" SG CYS B 291 " - pdb=" SG CYS B 301 " distance=2.03 Simple disulfide: pdb=" SG CYS B 379 " - pdb=" SG CYS B 432 " distance=2.03 Simple disulfide: pdb=" SG CYS B 391 " - pdb=" SG CYS B 525 " distance=2.03 Simple disulfide: pdb=" SG CYS B 480 " - pdb=" SG CYS B 488 " distance=2.03 Simple disulfide: pdb=" SG CYS B 617 " - pdb=" SG CYS B 649 " distance=2.03 Simple disulfide: pdb=" SG CYS B 662 " - pdb=" SG CYS B 671 " distance=2.03 Simple disulfide: pdb=" SG CYS B 743 " - pdb=" SG CYS B 749 " distance=2.03 Simple disulfide: pdb=" SG CYS B1032 " - pdb=" SG CYS B1043 " distance=2.03 Simple disulfide: pdb=" SG CYS D 291 " - pdb=" SG CYS D 301 " distance=2.03 Simple disulfide: pdb=" SG CYS D 379 " - pdb=" SG CYS D 432 " distance=2.03 Simple disulfide: pdb=" SG CYS D 391 " - pdb=" SG CYS D 525 " distance=2.03 Simple disulfide: pdb=" SG CYS D 480 " - pdb=" SG CYS D 488 " distance=2.03 Simple disulfide: pdb=" SG CYS D 617 " - pdb=" SG CYS D 649 " distance=2.03 Simple disulfide: pdb=" SG CYS D 662 " - pdb=" SG CYS D 671 " distance=2.03 Simple disulfide: pdb=" SG CYS D 743 " - pdb=" SG CYS D 749 " distance=2.03 Simple disulfide: pdb=" SG CYS D1032 " - pdb=" SG CYS D1043 " 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 NAG-ASN " NAG A1301 " - " ASN A 61 " " NAG A1302 " - " ASN A 122 " " NAG A1303 " - " ASN A 282 " " NAG A1304 " - " ASN A 331 " " NAG A1305 " - " ASN A 343 " " NAG A1306 " - " ASN A 603 " " NAG A1307 " - " ASN A 616 " " NAG A1308 " - " ASN A 657 " " NAG A1309 " - " ASN A 709 " " NAG B1301 " - " ASN B 61 " " NAG B1302 " - " ASN B 122 " " NAG B1303 " - " ASN B 282 " " NAG B1304 " - " ASN B 331 " " NAG B1305 " - " ASN B 343 " " NAG B1306 " - " ASN B 603 " " NAG B1307 " - " ASN B 616 " " NAG B1308 " - " ASN B 657 " " NAG B1309 " - " ASN B 709 " " NAG D1301 " - " ASN D 61 " " NAG D1302 " - " ASN D 122 " " NAG D1303 " - " ASN D 282 " " NAG D1304 " - " ASN D 331 " " NAG D1305 " - " ASN D 343 " " NAG D1306 " - " ASN D 603 " " NAG D1307 " - " ASN D 616 " " NAG D1308 " - " ASN D 657 " " NAG D1309 " - " ASN D 709 " Time building additional restraints: 1.42 Conformation dependent library (CDL) restraints added in 866.8 milliseconds 5628 Ramachandran restraints generated. 2814 Oldfield, 0 Emsley, 2814 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 5442 Finding SS restraints... Secondary structure from input PDB file: 66 helices and 60 sheets defined 25.0% alpha, 16.7% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 0.63 Creating SS restraints... Processing helix chain 'A' and resid 294 through 304 Processing helix chain 'A' and resid 337 through 342 Processing helix chain 'A' and resid 349 through 353 Processing helix chain 'A' and resid 364 through 368 Processing helix chain 'A' and resid 383 through 389 removed outlier: 4.476A pdb=" N ASN A 388 " --> pdb=" O THR A 385 " (cutoff:3.500A) Processing helix chain 'A' and resid 405 through 410 removed outlier: 5.515A pdb=" N ARG A 408 " --> pdb=" O ASP A 405 " (cutoff:3.500A) Processing helix chain 'A' and resid 616 through 620 removed outlier: 3.579A pdb=" N VAL A 620 " --> pdb=" O CYS A 617 " (cutoff:3.500A) Processing helix chain 'A' and resid 630 through 635 Processing helix chain 'A' and resid 636 through 638 No H-bonds generated for 'chain 'A' and resid 636 through 638' Processing helix chain 'A' and resid 737 through 743 Processing helix chain 'A' and resid 746 through 755 removed outlier: 3.874A pdb=" N ASN A 751 " --> pdb=" O THR A 747 " (cutoff:3.500A) removed outlier: 4.702A pdb=" N LEU A 752 " --> pdb=" O GLU A 748 " (cutoff:3.500A) removed outlier: 3.611A pdb=" N GLN A 755 " --> pdb=" O ASN A 751 " (cutoff:3.500A) Processing helix chain 'A' and resid 758 through 783 removed outlier: 3.909A pdb=" N ASN A 764 " --> pdb=" O CYS A 760 " (cutoff:3.500A) removed outlier: 4.718A pdb=" N LEU A 767 " --> pdb=" O LEU A 763 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N ASP A 775 " --> pdb=" O ALA A 771 " (cutoff:3.500A) removed outlier: 3.928A pdb=" N THR A 778 " --> pdb=" O GLN A 774 " (cutoff:3.500A) removed outlier: 3.658A pdb=" N GLN A 779 " --> pdb=" O ASP A 775 " (cutoff:3.500A) Processing helix chain 'A' and resid 818 through 824 Processing helix chain 'A' and resid 849 through 856 Processing helix chain 'A' and resid 869 through 874 Processing helix chain 'A' and resid 897 through 907 removed outlier: 3.973A pdb=" N TYR A 904 " --> pdb=" O MET A 900 " (cutoff:3.500A) Processing helix chain 'A' and resid 912 through 918 removed outlier: 4.033A pdb=" N LEU A 916 " --> pdb=" O THR A 912 " (cutoff:3.500A) Processing helix chain 'A' and resid 919 through 939 removed outlier: 3.801A pdb=" N SER A 929 " --> pdb=" O ASN A 925 " (cutoff:3.500A) Processing helix chain 'A' and resid 945 through 965 removed outlier: 3.692A pdb=" N VAL A 951 " --> pdb=" O LYS A 947 " (cutoff:3.500A) removed outlier: 3.864A pdb=" N VAL A 952 " --> pdb=" O LEU A 948 " (cutoff:3.500A) removed outlier: 4.032A pdb=" N LEU A 959 " --> pdb=" O ASN A 955 " (cutoff:3.500A) removed outlier: 3.800A pdb=" N ASN A 960 " --> pdb=" O ALA A 956 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N VAL A 963 " --> pdb=" O LEU A 959 " (cutoff:3.500A) Processing helix chain 'A' and resid 976 through 984 Processing helix chain 'A' and resid 985 through 1032 removed outlier: 4.446A pdb=" N VAL A 991 " --> pdb=" O PRO A 987 " (cutoff:3.500A) removed outlier: 3.806A pdb=" N GLN A 992 " --> pdb=" O GLU A 988 " (cutoff:3.500A) removed outlier: 4.082A pdb=" N ARG A 995 " --> pdb=" O VAL A 991 " (cutoff:3.500A) removed outlier: 3.997A pdb=" N GLY A 999 " --> pdb=" O ARG A 995 " (cutoff:3.500A) removed outlier: 4.030A pdb=" N GLN A1002 " --> pdb=" O THR A 998 " (cutoff:3.500A) removed outlier: 3.608A pdb=" N SER A1003 " --> pdb=" O GLY A 999 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N LEU A1024 " --> pdb=" O ALA A1020 " (cutoff:3.500A) removed outlier: 3.760A pdb=" N ALA A1025 " --> pdb=" O SER A1021 " (cutoff:3.500A) removed outlier: 3.665A pdb=" N ALA A1026 " --> pdb=" O ALA A1022 " (cutoff:3.500A) removed outlier: 3.655A pdb=" N THR A1027 " --> pdb=" O ASN A1023 " (cutoff:3.500A) Processing helix chain 'A' and resid 1140 through 1146 removed outlier: 3.877A pdb=" N GLU A1144 " --> pdb=" O PRO A1140 " (cutoff:3.500A) Processing helix chain 'B' and resid 294 through 304 Processing helix chain 'B' and resid 337 through 342 Processing helix chain 'B' and resid 349 through 353 Processing helix chain 'B' and resid 364 through 368 Processing helix chain 'B' and resid 383 through 389 removed outlier: 4.476A pdb=" N ASN B 388 " --> pdb=" O THR B 385 " (cutoff:3.500A) Processing helix chain 'B' and resid 405 through 410 removed outlier: 5.516A pdb=" N ARG B 408 " --> pdb=" O ASP B 405 " (cutoff:3.500A) Processing helix chain 'B' and resid 616 through 620 removed outlier: 3.579A pdb=" N VAL B 620 " --> pdb=" O CYS B 617 " (cutoff:3.500A) Processing helix chain 'B' and resid 630 through 635 Processing helix chain 'B' and resid 636 through 638 No H-bonds generated for 'chain 'B' and resid 636 through 638' Processing helix chain 'B' and resid 737 through 743 Processing helix chain 'B' and resid 746 through 755 removed outlier: 3.874A pdb=" N ASN B 751 " --> pdb=" O THR B 747 " (cutoff:3.500A) removed outlier: 4.703A pdb=" N LEU B 752 " --> pdb=" O GLU B 748 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N GLN B 755 " --> pdb=" O ASN B 751 " (cutoff:3.500A) Processing helix chain 'B' and resid 758 through 783 removed outlier: 3.909A pdb=" N ASN B 764 " --> pdb=" O CYS B 760 " (cutoff:3.500A) removed outlier: 4.718A pdb=" N LEU B 767 " --> pdb=" O LEU B 763 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N ASP B 775 " --> pdb=" O ALA B 771 " (cutoff:3.500A) removed outlier: 3.928A pdb=" N THR B 778 " --> pdb=" O GLN B 774 " (cutoff:3.500A) removed outlier: 3.658A pdb=" N GLN B 779 " --> pdb=" O ASP B 775 " (cutoff:3.500A) Processing helix chain 'B' and resid 818 through 824 Processing helix chain 'B' and resid 849 through 856 Processing helix chain 'B' and resid 869 through 874 Processing helix chain 'B' and resid 897 through 907 removed outlier: 3.974A pdb=" N TYR B 904 " --> pdb=" O MET B 900 " (cutoff:3.500A) Processing helix chain 'B' and resid 912 through 918 removed outlier: 4.033A pdb=" N LEU B 916 " --> pdb=" O THR B 912 " (cutoff:3.500A) Processing helix chain 'B' and resid 919 through 939 removed outlier: 3.801A pdb=" N SER B 929 " --> pdb=" O ASN B 925 " (cutoff:3.500A) Processing helix chain 'B' and resid 945 through 965 removed outlier: 3.692A pdb=" N VAL B 951 " --> pdb=" O LYS B 947 " (cutoff:3.500A) removed outlier: 3.864A pdb=" N VAL B 952 " --> pdb=" O LEU B 948 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N LEU B 959 " --> pdb=" O ASN B 955 " (cutoff:3.500A) removed outlier: 3.800A pdb=" N ASN B 960 " --> pdb=" O ALA B 956 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N VAL B 963 " --> pdb=" O LEU B 959 " (cutoff:3.500A) Processing helix chain 'B' and resid 976 through 984 Processing helix chain 'B' and resid 985 through 1032 removed outlier: 4.446A pdb=" N VAL B 991 " --> pdb=" O PRO B 987 " (cutoff:3.500A) removed outlier: 3.806A pdb=" N GLN B 992 " --> pdb=" O GLU B 988 " (cutoff:3.500A) removed outlier: 4.081A pdb=" N ARG B 995 " --> pdb=" O VAL B 991 " (cutoff:3.500A) removed outlier: 3.998A pdb=" N GLY B 999 " --> pdb=" O ARG B 995 " (cutoff:3.500A) removed outlier: 4.030A pdb=" N GLN B1002 " --> pdb=" O THR B 998 " (cutoff:3.500A) removed outlier: 3.608A pdb=" N SER B1003 " --> pdb=" O GLY B 999 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N LEU B1024 " --> pdb=" O ALA B1020 " (cutoff:3.500A) removed outlier: 3.760A pdb=" N ALA B1025 " --> pdb=" O SER B1021 " (cutoff:3.500A) removed outlier: 3.665A pdb=" N ALA B1026 " --> pdb=" O ALA B1022 " (cutoff:3.500A) removed outlier: 3.655A pdb=" N THR B1027 " --> pdb=" O ASN B1023 " (cutoff:3.500A) Processing helix chain 'B' and resid 1140 through 1146 removed outlier: 3.878A pdb=" N GLU B1144 " --> pdb=" O PRO B1140 " (cutoff:3.500A) Processing helix chain 'D' and resid 294 through 304 Processing helix chain 'D' and resid 337 through 342 Processing helix chain 'D' and resid 349 through 353 Processing helix chain 'D' and resid 364 through 368 Processing helix chain 'D' and resid 383 through 389 removed outlier: 4.477A pdb=" N ASN D 388 " --> pdb=" O THR D 385 " (cutoff:3.500A) Processing helix chain 'D' and resid 405 through 410 removed outlier: 5.515A pdb=" N ARG D 408 " --> pdb=" O ASP D 405 " (cutoff:3.500A) Processing helix chain 'D' and resid 616 through 620 removed outlier: 3.579A pdb=" N VAL D 620 " --> pdb=" O CYS D 617 " (cutoff:3.500A) Processing helix chain 'D' and resid 630 through 635 Processing helix chain 'D' and resid 636 through 638 No H-bonds generated for 'chain 'D' and resid 636 through 638' Processing helix chain 'D' and resid 737 through 743 Processing helix chain 'D' and resid 746 through 755 removed outlier: 3.874A pdb=" N ASN D 751 " --> pdb=" O THR D 747 " (cutoff:3.500A) removed outlier: 4.702A pdb=" N LEU D 752 " --> pdb=" O GLU D 748 " (cutoff:3.500A) removed outlier: 3.611A pdb=" N GLN D 755 " --> pdb=" O ASN D 751 " (cutoff:3.500A) Processing helix chain 'D' and resid 758 through 783 removed outlier: 3.909A pdb=" N ASN D 764 " --> pdb=" O CYS D 760 " (cutoff:3.500A) removed outlier: 4.718A pdb=" N LEU D 767 " --> pdb=" O LEU D 763 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N ASP D 775 " --> pdb=" O ALA D 771 " (cutoff:3.500A) removed outlier: 3.928A pdb=" N THR D 778 " --> pdb=" O GLN D 774 " (cutoff:3.500A) removed outlier: 3.658A pdb=" N GLN D 779 " --> pdb=" O ASP D 775 " (cutoff:3.500A) Processing helix chain 'D' and resid 818 through 824 Processing helix chain 'D' and resid 849 through 856 Processing helix chain 'D' and resid 869 through 874 Processing helix chain 'D' and resid 897 through 907 removed outlier: 3.974A pdb=" N TYR D 904 " --> pdb=" O MET D 900 " (cutoff:3.500A) Processing helix chain 'D' and resid 912 through 918 removed outlier: 4.033A pdb=" N LEU D 916 " --> pdb=" O THR D 912 " (cutoff:3.500A) Processing helix chain 'D' and resid 919 through 939 removed outlier: 3.801A pdb=" N SER D 929 " --> pdb=" O ASN D 925 " (cutoff:3.500A) Processing helix chain 'D' and resid 945 through 965 removed outlier: 3.692A pdb=" N VAL D 951 " --> pdb=" O LYS D 947 " (cutoff:3.500A) removed outlier: 3.864A pdb=" N VAL D 952 " --> pdb=" O LEU D 948 " (cutoff:3.500A) removed outlier: 4.031A pdb=" N LEU D 959 " --> pdb=" O ASN D 955 " (cutoff:3.500A) removed outlier: 3.799A pdb=" N ASN D 960 " --> pdb=" O ALA D 956 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N VAL D 963 " --> pdb=" O LEU D 959 " (cutoff:3.500A) Processing helix chain 'D' and resid 976 through 984 Processing helix chain 'D' and resid 985 through 1032 removed outlier: 4.446A pdb=" N VAL D 991 " --> pdb=" O PRO D 987 " (cutoff:3.500A) removed outlier: 3.806A pdb=" N GLN D 992 " --> pdb=" O GLU D 988 " (cutoff:3.500A) removed outlier: 4.081A pdb=" N ARG D 995 " --> pdb=" O VAL D 991 " (cutoff:3.500A) removed outlier: 3.997A pdb=" N GLY D 999 " --> pdb=" O ARG D 995 " (cutoff:3.500A) removed outlier: 4.030A pdb=" N GLN D1002 " --> pdb=" O THR D 998 " (cutoff:3.500A) removed outlier: 3.608A pdb=" N SER D1003 " --> pdb=" O GLY D 999 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N LEU D1024 " --> pdb=" O ALA D1020 " (cutoff:3.500A) removed outlier: 3.760A pdb=" N ALA D1025 " --> pdb=" O SER D1021 " (cutoff:3.500A) removed outlier: 3.665A pdb=" N ALA D1026 " --> pdb=" O ALA D1022 " (cutoff:3.500A) removed outlier: 3.655A pdb=" N THR D1027 " --> pdb=" O ASN D1023 " (cutoff:3.500A) Processing helix chain 'D' and resid 1140 through 1146 removed outlier: 3.878A pdb=" N GLU D1144 " --> pdb=" O PRO D1140 " (cutoff:3.500A) Processing sheet with id=AA1, first strand: chain 'A' and resid 28 through 30 Processing sheet with id=AA2, first strand: chain 'A' and resid 42 through 43 removed outlier: 3.503A pdb=" N ALA D 575 " --> pdb=" O GLY D 566 " (cutoff:3.500A) removed outlier: 5.796A pdb=" N ASP D 574 " --> pdb=" O ILE D 587 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'A' and resid 50 through 51 removed outlier: 3.821A pdb=" N ASP A 287 " --> pdb=" O LYS A 278 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'A' and resid 54 through 55 removed outlier: 3.979A pdb=" N PHE A 55 " --> pdb=" O GLN A 271 " (cutoff:3.500A) removed outlier: 3.886A pdb=" N GLN A 271 " --> pdb=" O PHE A 55 " (cutoff:3.500A) No H-bonds generated for sheet with id=AA4 Processing sheet with id=AA5, first strand: chain 'A' and resid 91 through 93 removed outlier: 4.332A pdb=" N GLY A 268 " --> pdb=" O TYR A 91 " (cutoff:3.500A) removed outlier: 4.078A pdb=" N ALA A 93 " --> pdb=" O TYR A 266 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'A' and resid 104 through 107 Processing sheet with id=AA7, first strand: chain 'A' and resid 311 through 313 removed outlier: 3.505A pdb=" N TYR A 313 " --> pdb=" O VAL A 597 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'A' and resid 327 through 328 removed outlier: 4.012A pdb=" N ARG A 328 " --> pdb=" O ASN A 542 " (cutoff:3.500A) No H-bonds generated for sheet with id=AA8 Processing sheet with id=AA9, first strand: chain 'A' and resid 357 through 358 removed outlier: 4.410A pdb=" N VAL A 395 " --> pdb=" O ILE A 358 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain 'A' and resid 391 through 392 removed outlier: 3.894A pdb=" N VAL A 524 " --> pdb=" O PHE A 392 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain 'A' and resid 452 through 454 Processing sheet with id=AB3, first strand: chain 'A' and resid 473 through 474 Processing sheet with id=AB4, first strand: chain 'A' and resid 538 through 540 removed outlier: 5.797A pdb=" N ASP A 574 " --> pdb=" O ILE A 587 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N ALA A 575 " --> pdb=" O GLY A 566 " (cutoff:3.500A) removed outlier: 6.539A pdb=" N PHE A 565 " --> pdb=" O PHE B 43 " (cutoff:3.500A) Processing sheet with id=AB5, first strand: chain 'A' and resid 654 through 655 removed outlier: 6.650A pdb=" N ILE A 670 " --> pdb=" O ILE A 666 " (cutoff:3.500A) Processing sheet with id=AB6, first strand: chain 'A' and resid 702 through 703 Processing sheet with id=AB7, first strand: chain 'A' and resid 711 through 713 Processing sheet with id=AB8, first strand: chain 'A' and resid 717 through 722 removed outlier: 6.902A pdb=" N VAL A1065 " --> pdb=" O LEU A1049 " (cutoff:3.500A) Processing sheet with id=AB9, first strand: chain 'A' and resid 725 through 728 Processing sheet with id=AC1, first strand: chain 'A' and resid 733 through 736 removed outlier: 4.532A pdb=" N LYS A 733 " --> pdb=" O LEU A 861 " (cutoff:3.500A) Processing sheet with id=AC2, first strand: chain 'A' and resid 788 through 789 removed outlier: 6.233A pdb=" N ILE A 788 " --> pdb=" O ASN D 703 " (cutoff:3.500A) No H-bonds generated for sheet with id=AC2 Processing sheet with id=AC3, first strand: chain 'A' and resid 1120 through 1125 removed outlier: 4.381A pdb=" N ALA A1087 " --> pdb=" O SER A1123 " (cutoff:3.500A) Processing sheet with id=AC4, first strand: chain 'A' and resid 1094 through 1097 Processing sheet with id=AC5, first strand: chain 'B' and resid 28 through 30 Processing sheet with id=AC6, first strand: chain 'B' and resid 50 through 51 removed outlier: 3.821A pdb=" N ASP B 287 " --> pdb=" O LYS B 278 " (cutoff:3.500A) Processing sheet with id=AC7, first strand: chain 'B' and resid 54 through 55 removed outlier: 3.979A pdb=" N PHE B 55 " --> pdb=" O GLN B 271 " (cutoff:3.500A) removed outlier: 3.886A pdb=" N GLN B 271 " --> pdb=" O PHE B 55 " (cutoff:3.500A) No H-bonds generated for sheet with id=AC7 Processing sheet with id=AC8, first strand: chain 'B' and resid 91 through 93 removed outlier: 4.332A pdb=" N GLY B 268 " --> pdb=" O TYR B 91 " (cutoff:3.500A) removed outlier: 4.077A pdb=" N ALA B 93 " --> pdb=" O TYR B 266 " (cutoff:3.500A) Processing sheet with id=AC9, first strand: chain 'B' and resid 104 through 107 Processing sheet with id=AD1, first strand: chain 'B' and resid 311 through 313 removed outlier: 3.505A pdb=" N TYR B 313 " --> pdb=" O VAL B 597 " (cutoff:3.500A) Processing sheet with id=AD2, first strand: chain 'B' and resid 327 through 328 removed outlier: 4.012A pdb=" N ARG B 328 " --> pdb=" O ASN B 542 " (cutoff:3.500A) No H-bonds generated for sheet with id=AD2 Processing sheet with id=AD3, first strand: chain 'B' and resid 357 through 358 removed outlier: 4.410A pdb=" N VAL B 395 " --> pdb=" O ILE B 358 " (cutoff:3.500A) Processing sheet with id=AD4, first strand: chain 'B' and resid 391 through 392 removed outlier: 3.894A pdb=" N VAL B 524 " --> pdb=" O PHE B 392 " (cutoff:3.500A) Processing sheet with id=AD5, first strand: chain 'B' and resid 452 through 454 Processing sheet with id=AD6, first strand: chain 'B' and resid 473 through 474 Processing sheet with id=AD7, first strand: chain 'B' and resid 538 through 540 removed outlier: 5.797A pdb=" N ASP B 574 " --> pdb=" O ILE B 587 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N ALA B 575 " --> pdb=" O GLY B 566 " (cutoff:3.500A) removed outlier: 6.543A pdb=" N PHE B 565 " --> pdb=" O PHE D 43 " (cutoff:3.500A) Processing sheet with id=AD8, first strand: chain 'B' and resid 654 through 655 removed outlier: 6.650A pdb=" N ILE B 670 " --> pdb=" O ILE B 666 " (cutoff:3.500A) Processing sheet with id=AD9, first strand: chain 'B' and resid 702 through 703 Processing sheet with id=AE1, first strand: chain 'B' and resid 711 through 713 Processing sheet with id=AE2, first strand: chain 'B' and resid 717 through 722 removed outlier: 6.901A pdb=" N VAL B1065 " --> pdb=" O LEU B1049 " (cutoff:3.500A) Processing sheet with id=AE3, first strand: chain 'B' and resid 725 through 728 Processing sheet with id=AE4, first strand: chain 'B' and resid 733 through 736 removed outlier: 4.533A pdb=" N LYS B 733 " --> pdb=" O LEU B 861 " (cutoff:3.500A) Processing sheet with id=AE5, first strand: chain 'B' and resid 1120 through 1125 removed outlier: 4.382A pdb=" N ALA B1087 " --> pdb=" O SER B1123 " (cutoff:3.500A) Processing sheet with id=AE6, first strand: chain 'B' and resid 1094 through 1097 Processing sheet with id=AE7, first strand: chain 'D' and resid 28 through 30 Processing sheet with id=AE8, first strand: chain 'D' and resid 50 through 51 removed outlier: 3.821A pdb=" N ASP D 287 " --> pdb=" O LYS D 278 " (cutoff:3.500A) Processing sheet with id=AE9, first strand: chain 'D' and resid 54 through 55 removed outlier: 3.979A pdb=" N PHE D 55 " --> pdb=" O GLN D 271 " (cutoff:3.500A) removed outlier: 3.886A pdb=" N GLN D 271 " --> pdb=" O PHE D 55 " (cutoff:3.500A) No H-bonds generated for sheet with id=AE9 Processing sheet with id=AF1, first strand: chain 'D' and resid 91 through 93 removed outlier: 4.332A pdb=" N GLY D 268 " --> pdb=" O TYR D 91 " (cutoff:3.500A) removed outlier: 4.078A pdb=" N ALA D 93 " --> pdb=" O TYR D 266 " (cutoff:3.500A) Processing sheet with id=AF2, first strand: chain 'D' and resid 104 through 107 Processing sheet with id=AF3, first strand: chain 'D' and resid 311 through 313 removed outlier: 3.504A pdb=" N TYR D 313 " --> pdb=" O VAL D 597 " (cutoff:3.500A) Processing sheet with id=AF4, first strand: chain 'D' and resid 327 through 328 removed outlier: 4.012A pdb=" N ARG D 328 " --> pdb=" O ASN D 542 " (cutoff:3.500A) No H-bonds generated for sheet with id=AF4 Processing sheet with id=AF5, first strand: chain 'D' and resid 357 through 358 removed outlier: 4.410A pdb=" N VAL D 395 " --> pdb=" O ILE D 358 " (cutoff:3.500A) Processing sheet with id=AF6, first strand: chain 'D' and resid 391 through 392 removed outlier: 3.893A pdb=" N VAL D 524 " --> pdb=" O PHE D 392 " (cutoff:3.500A) Processing sheet with id=AF7, first strand: chain 'D' and resid 452 through 454 Processing sheet with id=AF8, first strand: chain 'D' and resid 473 through 474 Processing sheet with id=AF9, first strand: chain 'D' and resid 654 through 655 removed outlier: 6.650A pdb=" N ILE D 670 " --> pdb=" O ILE D 666 " (cutoff:3.500A) Processing sheet with id=AG1, first strand: chain 'D' and resid 711 through 713 Processing sheet with id=AG2, first strand: chain 'D' and resid 717 through 722 removed outlier: 6.901A pdb=" N VAL D1065 " --> pdb=" O LEU D1049 " (cutoff:3.500A) Processing sheet with id=AG3, first strand: chain 'D' and resid 725 through 728 Processing sheet with id=AG4, first strand: chain 'D' and resid 733 through 736 removed outlier: 4.533A pdb=" N LYS D 733 " --> pdb=" O LEU D 861 " (cutoff:3.500A) Processing sheet with id=AG5, first strand: chain 'D' and resid 1120 through 1125 removed outlier: 4.381A pdb=" N ALA D1087 " --> pdb=" O SER D1123 " (cutoff:3.500A) Processing sheet with id=AG6, first strand: chain 'D' and resid 1094 through 1097 715 hydrogen bonds defined for protein. 1884 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: 4.48 Time building geometry restraints manager: 2.02 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: 7332 1.34 - 1.46: 5714 1.46 - 1.58: 10378 1.58 - 1.70: 0 1.70 - 1.82: 114 Bond restraints: 23538 Sorted by residual: bond pdb=" C7 REA B1310 " pdb=" C8 REA B1310 " ideal model delta sigma weight residual 1.342 1.468 -0.126 2.00e-02 2.50e+03 4.00e+01 bond pdb=" C7 REA D1310 " pdb=" C8 REA D1310 " ideal model delta sigma weight residual 1.342 1.468 -0.126 2.00e-02 2.50e+03 3.98e+01 bond pdb=" C7 REA A1310 " pdb=" C8 REA A1310 " ideal model delta sigma weight residual 1.342 1.468 -0.126 2.00e-02 2.50e+03 3.95e+01 bond pdb=" C11 REA D1310 " pdb=" C12 REA D1310 " ideal model delta sigma weight residual 1.349 1.472 -0.123 2.00e-02 2.50e+03 3.80e+01 bond pdb=" C11 REA A1310 " pdb=" C12 REA A1310 " ideal model delta sigma weight residual 1.349 1.472 -0.123 2.00e-02 2.50e+03 3.79e+01 ... (remaining 23533 not shown) Histogram of bond angle deviations from ideal: 0.00 - 1.86: 30610 1.86 - 3.72: 1207 3.72 - 5.58: 138 5.58 - 7.44: 28 7.44 - 9.30: 18 Bond angle restraints: 32001 Sorted by residual: angle pdb=" N ASN A 370 " pdb=" CA ASN A 370 " pdb=" C ASN A 370 " ideal model delta sigma weight residual 114.56 107.66 6.90 1.27e+00 6.20e-01 2.96e+01 angle pdb=" N ASN D 370 " pdb=" CA ASN D 370 " pdb=" C ASN D 370 " ideal model delta sigma weight residual 114.56 107.67 6.89 1.27e+00 6.20e-01 2.94e+01 angle pdb=" N ASN B 370 " pdb=" CA ASN B 370 " pdb=" C ASN B 370 " ideal model delta sigma weight residual 114.56 107.68 6.88 1.27e+00 6.20e-01 2.94e+01 angle pdb=" N VAL B 130 " pdb=" CA VAL B 130 " pdb=" C VAL B 130 " ideal model delta sigma weight residual 112.17 107.61 4.56 9.50e-01 1.11e+00 2.30e+01 angle pdb=" N VAL A 130 " pdb=" CA VAL A 130 " pdb=" C VAL A 130 " ideal model delta sigma weight residual 112.17 107.62 4.55 9.50e-01 1.11e+00 2.30e+01 ... (remaining 31996 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.54: 12375 17.54 - 35.08: 1047 35.08 - 52.62: 246 52.62 - 70.16: 45 70.16 - 87.70: 33 Dihedral angle restraints: 13746 sinusoidal: 5319 harmonic: 8427 Sorted by residual: dihedral pdb=" CB CYS B 291 " pdb=" SG CYS B 291 " pdb=" SG CYS B 301 " pdb=" CB CYS B 301 " ideal model delta sinusoidal sigma weight residual -86.00 -173.70 87.70 1 1.00e+01 1.00e-02 9.21e+01 dihedral pdb=" CB CYS A 291 " pdb=" SG CYS A 291 " pdb=" SG CYS A 301 " pdb=" CB CYS A 301 " ideal model delta sinusoidal sigma weight residual -86.00 -173.70 87.70 1 1.00e+01 1.00e-02 9.21e+01 dihedral pdb=" CB CYS D 291 " pdb=" SG CYS D 291 " pdb=" SG CYS D 301 " pdb=" CB CYS D 301 " ideal model delta sinusoidal sigma weight residual -86.00 -173.68 87.68 1 1.00e+01 1.00e-02 9.21e+01 ... (remaining 13743 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.033: 2086 0.033 - 0.067: 1039 0.067 - 0.100: 450 0.100 - 0.133: 144 0.133 - 0.167: 22 Chirality restraints: 3741 Sorted by residual: chirality pdb=" CA VAL B 267 " pdb=" N VAL B 267 " pdb=" C VAL B 267 " pdb=" CB VAL B 267 " both_signs ideal model delta sigma weight residual False 2.44 2.61 -0.17 2.00e-01 2.50e+01 6.93e-01 chirality pdb=" CA VAL A 267 " pdb=" N VAL A 267 " pdb=" C VAL A 267 " pdb=" CB VAL A 267 " both_signs ideal model delta sigma weight residual False 2.44 2.61 -0.17 2.00e-01 2.50e+01 6.92e-01 chirality pdb=" CA VAL D 267 " pdb=" N VAL D 267 " pdb=" C VAL D 267 " pdb=" CB VAL D 267 " both_signs ideal model delta sigma weight residual False 2.44 2.61 -0.16 2.00e-01 2.50e+01 6.73e-01 ... (remaining 3738 not shown) Planarity restraints: 4116 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C10 REA B1310 " -0.380 2.00e-02 2.50e+03 2.25e-01 6.32e+02 pdb=" C11 REA B1310 " 0.272 2.00e-02 2.50e+03 pdb=" C19 REA B1310 " -0.012 2.00e-02 2.50e+03 pdb=" C8 REA B1310 " 0.177 2.00e-02 2.50e+03 pdb=" C9 REA B1310 " -0.057 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C10 REA A1310 " 0.380 2.00e-02 2.50e+03 2.25e-01 6.31e+02 pdb=" C11 REA A1310 " -0.272 2.00e-02 2.50e+03 pdb=" C19 REA A1310 " 0.012 2.00e-02 2.50e+03 pdb=" C8 REA A1310 " -0.177 2.00e-02 2.50e+03 pdb=" C9 REA A1310 " 0.057 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C10 REA D1310 " 0.379 2.00e-02 2.50e+03 2.25e-01 6.30e+02 pdb=" C11 REA D1310 " -0.271 2.00e-02 2.50e+03 pdb=" C19 REA D1310 " 0.012 2.00e-02 2.50e+03 pdb=" C8 REA D1310 " -0.177 2.00e-02 2.50e+03 pdb=" C9 REA D1310 " 0.057 2.00e-02 2.50e+03 ... (remaining 4113 not shown) Histogram of nonbonded interaction distances: 2.12 - 2.68: 585 2.68 - 3.23: 22423 3.23 - 3.79: 33564 3.79 - 4.34: 44864 4.34 - 4.90: 75304 Nonbonded interactions: 176740 Sorted by model distance: nonbonded pdb=" OG SER D 116 " pdb=" O VAL D 130 " model vdw 2.121 3.040 nonbonded pdb=" OG SER B 116 " pdb=" O VAL B 130 " model vdw 2.121 3.040 nonbonded pdb=" OG SER A 116 " pdb=" O VAL A 130 " model vdw 2.121 3.040 nonbonded pdb=" O ASN D 99 " pdb=" NH1 ARG D 102 " model vdw 2.151 3.120 nonbonded pdb=" O ASN A 99 " pdb=" NH1 ARG A 102 " model vdw 2.152 3.120 ... (remaining 176735 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: 0.06 Found NCS groups: ncs_group { reference = chain 'A' selection = chain 'B' selection = chain 'D' } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as individual isotropic Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 2.070 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.010 Construct map_model_manager: 0.030 Extract box with map and model: 0.500 Check model and map are aligned: 0.060 Set scattering table: 0.040 Process input model: 18.390 Find NCS groups from input model: 0.190 Set up NCS constraints: 0.030 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.000 Load rotamer database and sin/cos tables:1.160 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 22.480 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8124 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 : 0.006 0.126 23589 Z= 0.303 Angle : 0.851 9.302 32130 Z= 0.480 Chirality : 0.048 0.167 3741 Planarity : 0.010 0.225 4089 Dihedral : 14.558 84.498 8232 Min Nonbonded Distance : 2.121 Molprobity Statistics. All-atom Clashscore : 11.82 Ramachandran Plot: Outliers : 0.00 % Allowed : 9.52 % Favored : 90.48 % Rotamer: Outliers : 0.59 % Allowed : 0.24 % Favored : 99.17 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -3.02 (0.15), residues: 2814 helix: -1.29 (0.20), residues: 684 sheet: -2.01 (0.21), residues: 555 loop : -2.38 (0.14), residues: 1575 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.009 0.001 ARG A 995 TYR 0.031 0.002 TYR D 917 PHE 0.033 0.002 PHE A 338 TRP 0.017 0.002 TRP D 64 HIS 0.004 0.001 HIS B1064 Details of bonding type rmsd/Z covalent geometry : bond 0.00645 / 0.30 (23538) covalent geometry : angle 0.84385 / 0.48 (32001) SS BOND : bond 0.00252 / 0.15 ( 24) SS BOND : angle 1.81965 / 1.26 ( 48) hydrogen bonds : bond 0.20588 / 13.27 ( 715) hydrogen bonds : angle 8.49936 / 5.74 ( 1884) link_NAG-ASN : bond 0.00212 / 0.13 ( 27) link_NAG-ASN : angle 2.07705 / 1.42 ( 81) *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5628 Ramachandran restraints generated. 2814 Oldfield, 0 Emsley, 2814 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5628 Ramachandran restraints generated. 2814 Oldfield, 0 Emsley, 2814 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 225 residues out of total 2535 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 15 poor density : 210 time to evaluate : 1.014 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 994 ASP cc_start: 0.7894 (t70) cc_final: 0.7607 (t70) REVERT: B 855 PHE cc_start: 0.7965 (m-80) cc_final: 0.7407 (m-80) REVERT: B 902 MET cc_start: 0.7860 (tpp) cc_final: 0.7580 (tpt) REVERT: D 92 PHE cc_start: 0.7394 (t80) cc_final: 0.7119 (t80) REVERT: D 902 MET cc_start: 0.7922 (tpp) cc_final: 0.7483 (tpt) outliers start: 15 outliers final: 6 residues processed: 211 average time/residue: 0.1440 time to fit residues: 48.6549 Evaluate side-chains 167 residues out of total 2535 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 6 poor density : 161 time to evaluate : 0.814 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 273 ARG Chi-restraints excluded: chain A residue 309 GLU Chi-restraints excluded: chain B residue 273 ARG Chi-restraints excluded: chain B residue 309 GLU Chi-restraints excluded: chain D residue 273 ARG Chi-restraints excluded: chain D residue 309 GLU Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 288 random chunks: chunk 197 optimal weight: 8.9990 chunk 215 optimal weight: 0.9980 chunk 20 optimal weight: 3.9990 chunk 132 optimal weight: 1.9990 chunk 261 optimal weight: 0.9980 chunk 248 optimal weight: 0.9990 chunk 207 optimal weight: 0.9990 chunk 155 optimal weight: 7.9990 chunk 244 optimal weight: 6.9990 chunk 183 optimal weight: 4.9990 chunk 111 optimal weight: 1.9990 overall best weight: 1.1986 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... ** A 474 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A1071 GLN ** B 474 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B1071 GLN ** D 474 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D1071 GLN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3832 r_free = 0.3832 target = 0.134094 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 32)----------------| | r_work = 0.3415 r_free = 0.3415 target = 0.103819 restraints weight = 42145.745| |-----------------------------------------------------------------------------| r_work (start): 0.3385 rms_B_bonded: 2.93 r_work: 0.3186 rms_B_bonded: 3.39 restraints_weight: 0.5000 r_work (final): 0.3186 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8276 moved from start: 0.1089 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.029 23589 Z= 0.144 Angle : 0.627 9.694 32130 Z= 0.323 Chirality : 0.044 0.155 3741 Planarity : 0.005 0.058 4089 Dihedral : 7.256 89.016 3129 Min Nonbonded Distance : 2.433 Molprobity Statistics. All-atom Clashscore : 7.76 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.86 % Favored : 94.14 % Rotamer: Outliers : 0.71 % Allowed : 5.39 % Favored : 93.90 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -2.66 (0.15), residues: 2814 helix: -0.91 (0.20), residues: 705 sheet: -1.54 (0.23), residues: 534 loop : -2.31 (0.14), residues: 1575 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.011 0.001 ARG B 102 TYR 0.024 0.002 TYR D 904 PHE 0.015 0.002 PHE A 92 TRP 0.009 0.001 TRP D 436 HIS 0.003 0.001 HIS B 49 Details of bonding type rmsd/Z covalent geometry : bond 0.00323 / 0.14 (23538) covalent geometry : angle 0.61957 / 0.32 (32001) SS BOND : bond 0.00293 / 0.20 ( 24) SS BOND : angle 1.71412 / 1.20 ( 48) hydrogen bonds : bond 0.04999 / 3.17 ( 715) hydrogen bonds : angle 6.22846 / 4.25 ( 1884) link_NAG-ASN : bond 0.00406 / 0.19 ( 27) link_NAG-ASN : angle 1.55998 / 1.03 ( 81) *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5628 Ramachandran restraints generated. 2814 Oldfield, 0 Emsley, 2814 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5628 Ramachandran restraints generated. 2814 Oldfield, 0 Emsley, 2814 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 212 residues out of total 2535 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 18 poor density : 194 time to evaluate : 0.860 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 273 ARG cc_start: 0.7031 (mtm180) cc_final: 0.6299 (mtm-85) REVERT: A 855 PHE cc_start: 0.8194 (m-80) cc_final: 0.7798 (m-80) REVERT: B 420 ASP cc_start: 0.7986 (m-30) cc_final: 0.7721 (t0) REVERT: B 855 PHE cc_start: 0.8208 (m-80) cc_final: 0.7666 (m-80) REVERT: D 104 TRP cc_start: 0.4446 (t-100) cc_final: 0.3166 (t60) REVERT: D 902 MET cc_start: 0.7968 (tpp) cc_final: 0.7739 (tpt) outliers start: 18 outliers final: 14 residues processed: 202 average time/residue: 0.1397 time to fit residues: 46.2673 Evaluate side-chains 170 residues out of total 2535 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 14 poor density : 156 time to evaluate : 0.839 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 519 HIS Chi-restraints excluded: chain A residue 571 ASP Chi-restraints excluded: chain A residue 934 ILE Chi-restraints excluded: chain A residue 979 ASP Chi-restraints excluded: chain B residue 519 HIS Chi-restraints excluded: chain B residue 859 THR Chi-restraints excluded: chain B residue 934 ILE Chi-restraints excluded: chain B residue 979 ASP Chi-restraints excluded: chain D residue 519 HIS Chi-restraints excluded: chain D residue 571 ASP Chi-restraints excluded: chain D residue 859 THR Chi-restraints excluded: chain D residue 934 ILE Chi-restraints excluded: chain D residue 979 ASP Chi-restraints excluded: chain D residue 994 ASP Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 288 random chunks: chunk 178 optimal weight: 1.9990 chunk 194 optimal weight: 4.9990 chunk 274 optimal weight: 3.9990 chunk 199 optimal weight: 9.9990 chunk 8 optimal weight: 10.0000 chunk 33 optimal weight: 5.9990 chunk 94 optimal weight: 6.9990 chunk 196 optimal weight: 10.0000 chunk 25 optimal weight: 7.9990 chunk 89 optimal weight: 0.0270 chunk 225 optimal weight: 3.9990 overall best weight: 3.0046 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... ** A 474 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 907 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 474 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 907 ASN ** D 474 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 907 ASN ** 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 = 0.3789 r_free = 0.3789 target = 0.131371 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 44)----------------| | r_work = 0.3314 r_free = 0.3314 target = 0.098575 restraints weight = 42714.328| |-----------------------------------------------------------------------------| r_work (start): 0.3302 rms_B_bonded: 2.82 r_work: 0.3133 rms_B_bonded: 3.29 restraints_weight: 0.5000 r_work (final): 0.3133 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8307 moved from start: 0.1412 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.056 23589 Z= 0.246 Angle : 0.664 9.809 32130 Z= 0.339 Chirality : 0.047 0.148 3741 Planarity : 0.005 0.056 4089 Dihedral : 7.029 88.427 3108 Min Nonbonded Distance : 2.385 Molprobity Statistics. All-atom Clashscore : 8.46 Ramachandran Plot: Outliers : 0.00 % Allowed : 8.49 % Favored : 91.51 % Rotamer: Outliers : 1.59 % Allowed : 9.20 % Favored : 89.22 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -2.70 (0.15), residues: 2814 helix: -1.00 (0.19), residues: 723 sheet: -1.70 (0.22), residues: 534 loop : -2.26 (0.14), residues: 1557 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.006 0.001 ARG D 273 TYR 0.028 0.002 TYR D 369 PHE 0.020 0.002 PHE B 898 TRP 0.012 0.002 TRP B 436 HIS 0.004 0.001 HIS D1064 Details of bonding type rmsd/Z covalent geometry : bond 0.00589 / 0.25 (23538) covalent geometry : angle 0.65688 / 0.34 (32001) SS BOND : bond 0.00325 / 0.22 ( 24) SS BOND : angle 1.76749 / 1.23 ( 48) hydrogen bonds : bond 0.05069 / 3.24 ( 715) hydrogen bonds : angle 5.92975 / 4.03 ( 1884) link_NAG-ASN : bond 0.00238 / 0.17 ( 27) link_NAG-ASN : angle 1.53464 / 1.08 ( 81) *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5628 Ramachandran restraints generated. 2814 Oldfield, 0 Emsley, 2814 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5628 Ramachandran restraints generated. 2814 Oldfield, 0 Emsley, 2814 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 220 residues out of total 2535 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 40 poor density : 180 time to evaluate : 0.694 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 420 ASP cc_start: 0.7977 (t0) cc_final: 0.7634 (t70) REVERT: A 542 ASN cc_start: 0.8782 (t0) cc_final: 0.8575 (t0) REVERT: A 855 PHE cc_start: 0.8296 (m-80) cc_final: 0.7940 (m-80) REVERT: A 994 ASP cc_start: 0.8471 (t70) cc_final: 0.8211 (t70) REVERT: B 420 ASP cc_start: 0.8039 (m-30) cc_final: 0.7717 (t0) REVERT: B 855 PHE cc_start: 0.8418 (m-80) cc_final: 0.7787 (m-80) REVERT: D 855 PHE cc_start: 0.8339 (m-80) cc_final: 0.7937 (m-80) REVERT: D 902 MET cc_start: 0.8183 (tpp) cc_final: 0.7948 (tpp) outliers start: 40 outliers final: 31 residues processed: 206 average time/residue: 0.1305 time to fit residues: 45.3768 Evaluate side-chains 187 residues out of total 2535 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 31 poor density : 156 time to evaluate : 0.854 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 350 VAL Chi-restraints excluded: chain A residue 512 VAL Chi-restraints excluded: chain A residue 519 HIS Chi-restraints excluded: chain A residue 571 ASP Chi-restraints excluded: chain A residue 915 VAL Chi-restraints excluded: chain A residue 934 ILE Chi-restraints excluded: chain A residue 979 ASP Chi-restraints excluded: chain A residue 1142 GLN Chi-restraints excluded: chain B residue 42 VAL Chi-restraints excluded: chain B residue 430 THR Chi-restraints excluded: chain B residue 512 VAL Chi-restraints excluded: chain B residue 519 HIS Chi-restraints excluded: chain B residue 859 THR Chi-restraints excluded: chain B residue 915 VAL Chi-restraints excluded: chain B residue 934 ILE Chi-restraints excluded: chain B residue 976 VAL Chi-restraints excluded: chain B residue 977 LEU Chi-restraints excluded: chain B residue 979 ASP Chi-restraints excluded: chain B residue 1104 VAL Chi-restraints excluded: chain B residue 1142 GLN Chi-restraints excluded: chain D residue 42 VAL Chi-restraints excluded: chain D residue 452 LEU Chi-restraints excluded: chain D residue 516 GLU Chi-restraints excluded: chain D residue 519 HIS Chi-restraints excluded: chain D residue 859 THR Chi-restraints excluded: chain D residue 915 VAL Chi-restraints excluded: chain D residue 934 ILE Chi-restraints excluded: chain D residue 977 LEU Chi-restraints excluded: chain D residue 979 ASP Chi-restraints excluded: chain D residue 994 ASP Chi-restraints excluded: chain D residue 1142 GLN Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 288 random chunks: chunk 6 optimal weight: 20.0000 chunk 10 optimal weight: 3.9990 chunk 200 optimal weight: 6.9990 chunk 21 optimal weight: 2.9990 chunk 72 optimal weight: 0.7980 chunk 171 optimal weight: 6.9990 chunk 172 optimal weight: 9.9990 chunk 262 optimal weight: 1.9990 chunk 77 optimal weight: 2.9990 chunk 94 optimal weight: 5.9990 chunk 124 optimal weight: 0.8980 overall best weight: 1.9386 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... ** A 474 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 949 GLN ** B 474 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 949 GLN ** D 474 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 949 GLN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3816 r_free = 0.3816 target = 0.132877 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 32)----------------| | r_work = 0.3387 r_free = 0.3387 target = 0.102178 restraints weight = 42176.049| |-----------------------------------------------------------------------------| r_work (start): 0.3361 rms_B_bonded: 3.08 r_work: 0.3145 rms_B_bonded: 3.50 restraints_weight: 0.5000 r_work (final): 0.3145 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8309 moved from start: 0.1667 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.038 23589 Z= 0.165 Angle : 0.591 9.798 32130 Z= 0.300 Chirality : 0.045 0.172 3741 Planarity : 0.004 0.056 4089 Dihedral : 6.836 89.881 3108 Min Nonbonded Distance : 2.403 Molprobity Statistics. All-atom Clashscore : 7.67 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.29 % Favored : 93.71 % Rotamer: Outliers : 2.26 % Allowed : 11.22 % Favored : 86.52 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -2.48 (0.15), residues: 2814 helix: -0.76 (0.20), residues: 720 sheet: -1.60 (0.22), residues: 534 loop : -2.14 (0.14), residues: 1560 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.003 0.000 ARG B1091 TYR 0.022 0.001 TYR D 369 PHE 0.013 0.002 PHE D 55 TRP 0.009 0.001 TRP B 436 HIS 0.002 0.001 HIS A1088 Details of bonding type rmsd/Z covalent geometry : bond 0.00395 / 0.17 (23538) covalent geometry : angle 0.58284 / 0.30 (32001) SS BOND : bond 0.00291 / 0.19 ( 24) SS BOND : angle 1.62519 / 1.12 ( 48) hydrogen bonds : bond 0.04284 / 2.73 ( 715) hydrogen bonds : angle 5.60272 / 3.82 ( 1884) link_NAG-ASN : bond 0.00168 / 0.10 ( 27) link_NAG-ASN : angle 1.61318 / 1.13 ( 81) *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5628 Ramachandran restraints generated. 2814 Oldfield, 0 Emsley, 2814 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5628 Ramachandran restraints generated. 2814 Oldfield, 0 Emsley, 2814 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 252 residues out of total 2535 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 57 poor density : 195 time to evaluate : 0.869 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 347 PHE cc_start: 0.9203 (OUTLIER) cc_final: 0.8962 (m-80) REVERT: A 542 ASN cc_start: 0.8766 (t0) cc_final: 0.8525 (t0) REVERT: A 855 PHE cc_start: 0.8287 (m-80) cc_final: 0.7958 (m-80) REVERT: A 906 PHE cc_start: 0.8915 (OUTLIER) cc_final: 0.8686 (m-10) REVERT: B 347 PHE cc_start: 0.9231 (OUTLIER) cc_final: 0.8858 (m-10) REVERT: B 420 ASP cc_start: 0.7987 (m-30) cc_final: 0.7632 (t0) REVERT: B 855 PHE cc_start: 0.8370 (m-80) cc_final: 0.7836 (m-80) REVERT: D 347 PHE cc_start: 0.9223 (OUTLIER) cc_final: 0.8947 (m-10) REVERT: D 855 PHE cc_start: 0.8306 (m-80) cc_final: 0.7973 (m-80) outliers start: 57 outliers final: 38 residues processed: 237 average time/residue: 0.1394 time to fit residues: 55.3024 Evaluate side-chains 202 residues out of total 2535 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 42 poor density : 160 time to evaluate : 0.858 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 42 VAL Chi-restraints excluded: chain A residue 62 VAL Chi-restraints excluded: chain A residue 347 PHE Chi-restraints excluded: chain A residue 350 VAL Chi-restraints excluded: chain A residue 395 VAL Chi-restraints excluded: chain A residue 452 LEU Chi-restraints excluded: chain A residue 519 HIS Chi-restraints excluded: chain A residue 906 PHE Chi-restraints excluded: chain A residue 915 VAL Chi-restraints excluded: chain A residue 934 ILE Chi-restraints excluded: chain A residue 945 LEU Chi-restraints excluded: chain A residue 979 ASP Chi-restraints excluded: chain A residue 1142 GLN Chi-restraints excluded: chain B residue 62 VAL Chi-restraints excluded: chain B residue 291 CYS Chi-restraints excluded: chain B residue 347 PHE Chi-restraints excluded: chain B residue 350 VAL Chi-restraints excluded: chain B residue 395 VAL Chi-restraints excluded: chain B residue 430 THR Chi-restraints excluded: chain B residue 519 HIS Chi-restraints excluded: chain B residue 859 THR Chi-restraints excluded: chain B residue 915 VAL Chi-restraints excluded: chain B residue 934 ILE Chi-restraints excluded: chain B residue 945 LEU Chi-restraints excluded: chain B residue 977 LEU Chi-restraints excluded: chain B residue 979 ASP Chi-restraints excluded: chain D residue 62 VAL Chi-restraints excluded: chain D residue 277 LEU Chi-restraints excluded: chain D residue 291 CYS Chi-restraints excluded: chain D residue 347 PHE Chi-restraints excluded: chain D residue 350 VAL Chi-restraints excluded: chain D residue 395 VAL Chi-restraints excluded: chain D residue 512 VAL Chi-restraints excluded: chain D residue 519 HIS Chi-restraints excluded: chain D residue 859 THR Chi-restraints excluded: chain D residue 934 ILE Chi-restraints excluded: chain D residue 945 LEU Chi-restraints excluded: chain D residue 977 LEU Chi-restraints excluded: chain D residue 979 ASP Chi-restraints excluded: chain D residue 994 ASP Chi-restraints excluded: chain D residue 1094 VAL Chi-restraints excluded: chain D residue 1142 GLN Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 288 random chunks: chunk 111 optimal weight: 10.0000 chunk 99 optimal weight: 2.9990 chunk 98 optimal weight: 8.9990 chunk 131 optimal weight: 7.9990 chunk 202 optimal weight: 5.9990 chunk 145 optimal weight: 0.2980 chunk 62 optimal weight: 0.0020 chunk 48 optimal weight: 10.0000 chunk 68 optimal weight: 6.9990 chunk 188 optimal weight: 4.9990 chunk 96 optimal weight: 9.9990 overall best weight: 2.8594 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... ** A 474 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 907 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 949 GLN ** B 474 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 907 ASN B 949 GLN ** D 474 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 907 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3800 r_free = 0.3800 target = 0.132115 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 34)----------------| | r_work = 0.3322 r_free = 0.3322 target = 0.098454 restraints weight = 41984.386| |-----------------------------------------------------------------------------| r_work (start): 0.3289 rms_B_bonded: 2.83 r_work: 0.3117 rms_B_bonded: 3.43 restraints_weight: 0.5000 r_work (final): 0.3117 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8312 moved from start: 0.1828 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.057 23589 Z= 0.230 Angle : 0.634 9.771 32130 Z= 0.322 Chirality : 0.046 0.191 3741 Planarity : 0.005 0.056 4089 Dihedral : 6.872 89.915 3108 Min Nonbonded Distance : 2.373 Molprobity Statistics. All-atom Clashscore : 8.00 Ramachandran Plot: Outliers : 0.00 % Allowed : 8.24 % Favored : 91.76 % Rotamer: Outliers : 2.85 % Allowed : 12.56 % Favored : 84.58 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -2.48 (0.15), residues: 2814 helix: -0.72 (0.20), residues: 702 sheet: -1.72 (0.21), residues: 543 loop : -2.09 (0.14), residues: 1569 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.004 0.001 ARG B 102 TYR 0.026 0.002 TYR D 369 PHE 0.017 0.002 PHE D 898 TRP 0.010 0.002 TRP B 436 HIS 0.003 0.001 HIS D1064 Details of bonding type rmsd/Z covalent geometry : bond 0.00551 / 0.23 (23538) covalent geometry : angle 0.62630 / 0.32 (32001) SS BOND : bond 0.00296 / 0.20 ( 24) SS BOND : angle 1.69677 / 1.18 ( 48) hydrogen bonds : bond 0.04626 / 2.97 ( 715) hydrogen bonds : angle 5.62975 / 3.82 ( 1884) link_NAG-ASN : bond 0.00233 / 0.14 ( 27) link_NAG-ASN : angle 1.59470 / 1.03 ( 81) *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5628 Ramachandran restraints generated. 2814 Oldfield, 0 Emsley, 2814 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5628 Ramachandran restraints generated. 2814 Oldfield, 0 Emsley, 2814 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 244 residues out of total 2535 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 72 poor density : 172 time to evaluate : 0.754 Fit side-chains REVERT: A 290 ASP cc_start: 0.8740 (OUTLIER) cc_final: 0.8295 (t0) REVERT: A 347 PHE cc_start: 0.9257 (OUTLIER) cc_final: 0.9030 (m-80) REVERT: A 542 ASN cc_start: 0.8798 (t0) cc_final: 0.8542 (t0) REVERT: A 756 TYR cc_start: 0.8820 (OUTLIER) cc_final: 0.7307 (t80) REVERT: A 855 PHE cc_start: 0.8337 (m-80) cc_final: 0.7954 (m-80) REVERT: A 994 ASP cc_start: 0.8476 (t70) cc_final: 0.8134 (t70) REVERT: B 92 PHE cc_start: 0.7563 (t80) cc_final: 0.6904 (t80) REVERT: B 347 PHE cc_start: 0.9248 (OUTLIER) cc_final: 0.8907 (m-10) REVERT: B 420 ASP cc_start: 0.8067 (m-30) cc_final: 0.7744 (t0) REVERT: B 756 TYR cc_start: 0.8726 (OUTLIER) cc_final: 0.7259 (t80) REVERT: B 855 PHE cc_start: 0.8416 (m-80) cc_final: 0.7884 (m-80) REVERT: B 902 MET cc_start: 0.8273 (tpp) cc_final: 0.7949 (tpt) REVERT: D 347 PHE cc_start: 0.9260 (OUTLIER) cc_final: 0.8992 (m-10) REVERT: D 420 ASP cc_start: 0.8352 (t70) cc_final: 0.8003 (t70) REVERT: D 756 TYR cc_start: 0.8782 (OUTLIER) cc_final: 0.7302 (t80) REVERT: D 855 PHE cc_start: 0.8343 (m-80) cc_final: 0.8028 (m-80) outliers start: 72 outliers final: 54 residues processed: 229 average time/residue: 0.1279 time to fit residues: 49.8397 Evaluate side-chains 221 residues out of total 2535 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 61 poor density : 160 time to evaluate : 1.091 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 42 VAL Chi-restraints excluded: chain A residue 62 VAL Chi-restraints excluded: chain A residue 290 ASP Chi-restraints excluded: chain A residue 347 PHE Chi-restraints excluded: chain A residue 350 VAL Chi-restraints excluded: chain A residue 395 VAL Chi-restraints excluded: chain A residue 425 LEU Chi-restraints excluded: chain A residue 452 LEU Chi-restraints excluded: chain A residue 519 HIS Chi-restraints excluded: chain A residue 571 ASP Chi-restraints excluded: chain A residue 705 VAL Chi-restraints excluded: chain A residue 756 TYR Chi-restraints excluded: chain A residue 915 VAL Chi-restraints excluded: chain A residue 934 ILE Chi-restraints excluded: chain A residue 945 LEU Chi-restraints excluded: chain A residue 977 LEU Chi-restraints excluded: chain A residue 979 ASP Chi-restraints excluded: chain A residue 1104 VAL Chi-restraints excluded: chain A residue 1142 GLN Chi-restraints excluded: chain B residue 42 VAL Chi-restraints excluded: chain B residue 62 VAL Chi-restraints excluded: chain B residue 106 PHE Chi-restraints excluded: chain B residue 291 CYS Chi-restraints excluded: chain B residue 347 PHE Chi-restraints excluded: chain B residue 350 VAL Chi-restraints excluded: chain B residue 395 VAL Chi-restraints excluded: chain B residue 430 THR Chi-restraints excluded: chain B residue 512 VAL Chi-restraints excluded: chain B residue 519 HIS Chi-restraints excluded: chain B residue 705 VAL Chi-restraints excluded: chain B residue 756 TYR Chi-restraints excluded: chain B residue 849 LEU Chi-restraints excluded: chain B residue 859 THR Chi-restraints excluded: chain B residue 915 VAL Chi-restraints excluded: chain B residue 934 ILE Chi-restraints excluded: chain B residue 945 LEU Chi-restraints excluded: chain B residue 976 VAL Chi-restraints excluded: chain B residue 977 LEU Chi-restraints excluded: chain B residue 979 ASP Chi-restraints excluded: chain B residue 1104 VAL Chi-restraints excluded: chain D residue 62 VAL Chi-restraints excluded: chain D residue 291 CYS Chi-restraints excluded: chain D residue 347 PHE Chi-restraints excluded: chain D residue 350 VAL Chi-restraints excluded: chain D residue 395 VAL Chi-restraints excluded: chain D residue 425 LEU Chi-restraints excluded: chain D residue 512 VAL Chi-restraints excluded: chain D residue 516 GLU Chi-restraints excluded: chain D residue 519 HIS Chi-restraints excluded: chain D residue 630 THR Chi-restraints excluded: chain D residue 705 VAL Chi-restraints excluded: chain D residue 756 TYR Chi-restraints excluded: chain D residue 849 LEU Chi-restraints excluded: chain D residue 859 THR Chi-restraints excluded: chain D residue 915 VAL Chi-restraints excluded: chain D residue 934 ILE Chi-restraints excluded: chain D residue 945 LEU Chi-restraints excluded: chain D residue 977 LEU Chi-restraints excluded: chain D residue 979 ASP Chi-restraints excluded: chain D residue 994 ASP Chi-restraints excluded: chain D residue 1142 GLN Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 288 random chunks: chunk 29 optimal weight: 0.9990 chunk 127 optimal weight: 4.9990 chunk 216 optimal weight: 0.7980 chunk 121 optimal weight: 3.9990 chunk 103 optimal weight: 6.9990 chunk 156 optimal weight: 1.9990 chunk 282 optimal weight: 1.9990 chunk 43 optimal weight: 10.0000 chunk 274 optimal weight: 2.9990 chunk 30 optimal weight: 10.0000 chunk 178 optimal weight: 0.8980 overall best weight: 1.3386 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... ** A 474 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 949 GLN ** B 474 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 949 GLN ** D 474 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3826 r_free = 0.3826 target = 0.134116 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 32)----------------| | r_work = 0.3401 r_free = 0.3401 target = 0.103554 restraints weight = 42043.659| |-----------------------------------------------------------------------------| r_work (start): 0.3373 rms_B_bonded: 2.93 r_work: 0.3162 rms_B_bonded: 3.41 restraints_weight: 0.5000 r_work (final): 0.3162 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8291 moved from start: 0.2042 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.032 23589 Z= 0.132 Angle : 0.563 9.772 32130 Z= 0.285 Chirality : 0.044 0.148 3741 Planarity : 0.004 0.055 4089 Dihedral : 6.553 86.019 3108 Min Nonbonded Distance : 2.409 Molprobity Statistics. All-atom Clashscore : 6.85 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.18 % Favored : 93.82 % Rotamer: Outliers : 2.93 % Allowed : 13.28 % Favored : 83.79 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -2.20 (0.15), residues: 2814 helix: -0.41 (0.20), residues: 702 sheet: -1.58 (0.21), residues: 555 loop : -1.93 (0.14), residues: 1557 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.002 0.000 ARG B 102 TYR 0.019 0.001 TYR D 369 PHE 0.014 0.001 PHE B 55 TRP 0.007 0.001 TRP D 104 HIS 0.002 0.000 HIS A1088 Details of bonding type rmsd/Z covalent geometry : bond 0.00314 / 0.13 (23538) covalent geometry : angle 0.55619 / 0.28 (32001) SS BOND : bond 0.00277 / 0.18 ( 24) SS BOND : angle 1.51978 / 1.06 ( 48) hydrogen bonds : bond 0.03897 / 2.49 ( 715) hydrogen bonds : angle 5.38572 / 3.66 ( 1884) link_NAG-ASN : bond 0.00149 / 0.09 ( 27) link_NAG-ASN : angle 1.40922 / 1.01 ( 81) *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5628 Ramachandran restraints generated. 2814 Oldfield, 0 Emsley, 2814 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5628 Ramachandran restraints generated. 2814 Oldfield, 0 Emsley, 2814 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 253 residues out of total 2535 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 74 poor density : 179 time to evaluate : 1.059 Fit side-chains REVERT: A 229 LEU cc_start: 0.7097 (OUTLIER) cc_final: 0.6802 (tt) REVERT: A 290 ASP cc_start: 0.8763 (OUTLIER) cc_final: 0.7821 (t0) REVERT: A 347 PHE cc_start: 0.9187 (OUTLIER) cc_final: 0.8943 (m-80) REVERT: A 542 ASN cc_start: 0.8741 (t0) cc_final: 0.8490 (t0) REVERT: A 756 TYR cc_start: 0.8752 (OUTLIER) cc_final: 0.7312 (t80) REVERT: A 855 PHE cc_start: 0.8294 (m-80) cc_final: 0.7946 (m-80) REVERT: B 92 PHE cc_start: 0.7466 (t80) cc_final: 0.6953 (t80) REVERT: B 347 PHE cc_start: 0.9210 (OUTLIER) cc_final: 0.8882 (m-10) REVERT: B 420 ASP cc_start: 0.8014 (m-30) cc_final: 0.7725 (t0) REVERT: B 756 TYR cc_start: 0.8664 (OUTLIER) cc_final: 0.7169 (t80) REVERT: B 855 PHE cc_start: 0.8287 (m-80) cc_final: 0.8034 (m-80) REVERT: B 887 THR cc_start: 0.9287 (p) cc_final: 0.9067 (t) REVERT: D 347 PHE cc_start: 0.9214 (OUTLIER) cc_final: 0.8921 (m-10) REVERT: D 420 ASP cc_start: 0.8284 (t70) cc_final: 0.7946 (t70) REVERT: D 756 TYR cc_start: 0.8707 (OUTLIER) cc_final: 0.7270 (t80) outliers start: 74 outliers final: 50 residues processed: 238 average time/residue: 0.1319 time to fit residues: 53.3321 Evaluate side-chains 216 residues out of total 2535 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 58 poor density : 158 time to evaluate : 0.886 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 42 VAL Chi-restraints excluded: chain A residue 62 VAL Chi-restraints excluded: chain A residue 104 TRP Chi-restraints excluded: chain A residue 229 LEU Chi-restraints excluded: chain A residue 290 ASP Chi-restraints excluded: chain A residue 347 PHE Chi-restraints excluded: chain A residue 350 VAL Chi-restraints excluded: chain A residue 395 VAL Chi-restraints excluded: chain A residue 512 VAL Chi-restraints excluded: chain A residue 519 HIS Chi-restraints excluded: chain A residue 571 ASP Chi-restraints excluded: chain A residue 756 TYR Chi-restraints excluded: chain A residue 849 LEU Chi-restraints excluded: chain A residue 915 VAL Chi-restraints excluded: chain A residue 934 ILE Chi-restraints excluded: chain A residue 945 LEU Chi-restraints excluded: chain A residue 977 LEU Chi-restraints excluded: chain A residue 979 ASP Chi-restraints excluded: chain A residue 1104 VAL Chi-restraints excluded: chain A residue 1142 GLN Chi-restraints excluded: chain B residue 42 VAL Chi-restraints excluded: chain B residue 62 VAL Chi-restraints excluded: chain B residue 106 PHE Chi-restraints excluded: chain B residue 291 CYS Chi-restraints excluded: chain B residue 347 PHE Chi-restraints excluded: chain B residue 350 VAL Chi-restraints excluded: chain B residue 395 VAL Chi-restraints excluded: chain B residue 425 LEU Chi-restraints excluded: chain B residue 430 THR Chi-restraints excluded: chain B residue 519 HIS Chi-restraints excluded: chain B residue 756 TYR Chi-restraints excluded: chain B residue 849 LEU Chi-restraints excluded: chain B residue 859 THR Chi-restraints excluded: chain B residue 906 PHE Chi-restraints excluded: chain B residue 934 ILE Chi-restraints excluded: chain B residue 945 LEU Chi-restraints excluded: chain B residue 977 LEU Chi-restraints excluded: chain B residue 979 ASP Chi-restraints excluded: chain B residue 994 ASP Chi-restraints excluded: chain D residue 62 VAL Chi-restraints excluded: chain D residue 277 LEU Chi-restraints excluded: chain D residue 291 CYS Chi-restraints excluded: chain D residue 347 PHE Chi-restraints excluded: chain D residue 350 VAL Chi-restraints excluded: chain D residue 395 VAL Chi-restraints excluded: chain D residue 516 GLU Chi-restraints excluded: chain D residue 519 HIS Chi-restraints excluded: chain D residue 630 THR Chi-restraints excluded: chain D residue 756 TYR Chi-restraints excluded: chain D residue 849 LEU Chi-restraints excluded: chain D residue 859 THR Chi-restraints excluded: chain D residue 934 ILE Chi-restraints excluded: chain D residue 945 LEU Chi-restraints excluded: chain D residue 977 LEU Chi-restraints excluded: chain D residue 979 ASP Chi-restraints excluded: chain D residue 994 ASP Chi-restraints excluded: chain D residue 1094 VAL Chi-restraints excluded: chain D residue 1142 GLN Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 288 random chunks: chunk 126 optimal weight: 9.9990 chunk 235 optimal weight: 6.9990 chunk 131 optimal weight: 2.9990 chunk 41 optimal weight: 10.0000 chunk 70 optimal weight: 2.9990 chunk 220 optimal weight: 3.9990 chunk 244 optimal weight: 6.9990 chunk 263 optimal weight: 2.9990 chunk 12 optimal weight: 8.9990 chunk 16 optimal weight: 2.9990 chunk 98 optimal weight: 5.9990 overall best weight: 3.1990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... ** A 474 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 907 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 949 GLN ** B 474 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 949 GLN ** D 474 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 784 GLN ** D 907 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3797 r_free = 0.3797 target = 0.129978 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 36)----------------| | r_work = 0.3311 r_free = 0.3311 target = 0.096040 restraints weight = 42312.781| |-----------------------------------------------------------------------------| r_work (start): 0.3272 rms_B_bonded: 2.92 r_work: 0.3082 rms_B_bonded: 3.50 restraints_weight: 0.5000 r_work (final): 0.3082 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8108 moved from start: 0.2087 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.065 23589 Z= 0.251 Angle : 0.647 11.691 32130 Z= 0.328 Chirality : 0.048 0.641 3741 Planarity : 0.005 0.055 4089 Dihedral : 6.692 89.166 3108 Min Nonbonded Distance : 2.380 Molprobity Statistics. All-atom Clashscore : 7.84 Ramachandran Plot: Outliers : 0.00 % Allowed : 8.39 % Favored : 91.61 % Rotamer: Outliers : 3.33 % Allowed : 13.63 % Favored : 83.04 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -2.34 (0.15), residues: 2814 helix: -0.60 (0.20), residues: 714 sheet: -1.69 (0.21), residues: 543 loop : -1.98 (0.14), residues: 1557 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.005 0.001 ARG A 273 TYR 0.026 0.002 TYR B 369 PHE 0.019 0.002 PHE D 898 TRP 0.011 0.002 TRP B 436 HIS 0.004 0.001 HIS D1064 Details of bonding type rmsd/Z covalent geometry : bond 0.00604 / 0.25 (23538) covalent geometry : angle 0.63538 / 0.32 (32001) SS BOND : bond 0.00310 / 0.20 ( 24) SS BOND : angle 1.67002 / 1.16 ( 48) hydrogen bonds : bond 0.04632 / 2.99 ( 715) hydrogen bonds : angle 5.57295 / 3.78 ( 1884) link_NAG-ASN : bond 0.00419 / 0.32 ( 27) link_NAG-ASN : angle 2.19040 / 1.48 ( 81) *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5628 Ramachandran restraints generated. 2814 Oldfield, 0 Emsley, 2814 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5628 Ramachandran restraints generated. 2814 Oldfield, 0 Emsley, 2814 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 256 residues out of total 2535 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 84 poor density : 172 time to evaluate : 0.835 Fit side-chains REVERT: A 229 LEU cc_start: 0.6726 (OUTLIER) cc_final: 0.6492 (tt) REVERT: A 347 PHE cc_start: 0.9322 (OUTLIER) cc_final: 0.9061 (m-80) REVERT: A 542 ASN cc_start: 0.8633 (t0) cc_final: 0.8376 (t0) REVERT: A 756 TYR cc_start: 0.8839 (OUTLIER) cc_final: 0.7277 (t80) REVERT: A 855 PHE cc_start: 0.8462 (m-80) cc_final: 0.8067 (m-80) REVERT: A 994 ASP cc_start: 0.8707 (t70) cc_final: 0.8327 (t70) REVERT: B 92 PHE cc_start: 0.7408 (t80) cc_final: 0.6933 (t80) REVERT: B 347 PHE cc_start: 0.9318 (OUTLIER) cc_final: 0.8986 (m-10) REVERT: B 405 ASP cc_start: 0.7840 (m-30) cc_final: 0.7478 (m-30) REVERT: B 420 ASP cc_start: 0.8388 (m-30) cc_final: 0.7889 (t0) REVERT: B 756 TYR cc_start: 0.8746 (OUTLIER) cc_final: 0.7149 (t80) REVERT: B 855 PHE cc_start: 0.8431 (m-80) cc_final: 0.8143 (m-80) REVERT: D 347 PHE cc_start: 0.9327 (OUTLIER) cc_final: 0.9080 (m-10) REVERT: D 756 TYR cc_start: 0.8836 (OUTLIER) cc_final: 0.7349 (t80) REVERT: D 855 PHE cc_start: 0.8311 (m-80) cc_final: 0.8071 (m-80) outliers start: 84 outliers final: 61 residues processed: 241 average time/residue: 0.1213 time to fit residues: 50.3151 Evaluate side-chains 230 residues out of total 2535 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 68 poor density : 162 time to evaluate : 0.681 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 62 VAL Chi-restraints excluded: chain A residue 229 LEU Chi-restraints excluded: chain A residue 347 PHE Chi-restraints excluded: chain A residue 350 VAL Chi-restraints excluded: chain A residue 395 VAL Chi-restraints excluded: chain A residue 425 LEU Chi-restraints excluded: chain A residue 512 VAL Chi-restraints excluded: chain A residue 519 HIS Chi-restraints excluded: chain A residue 571 ASP Chi-restraints excluded: chain A residue 705 VAL Chi-restraints excluded: chain A residue 756 TYR Chi-restraints excluded: chain A residue 768 THR Chi-restraints excluded: chain A residue 849 LEU Chi-restraints excluded: chain A residue 915 VAL Chi-restraints excluded: chain A residue 934 ILE Chi-restraints excluded: chain A residue 945 LEU Chi-restraints excluded: chain A residue 977 LEU Chi-restraints excluded: chain A residue 979 ASP Chi-restraints excluded: chain A residue 1104 VAL Chi-restraints excluded: chain A residue 1142 GLN Chi-restraints excluded: chain B residue 42 VAL Chi-restraints excluded: chain B residue 62 VAL Chi-restraints excluded: chain B residue 106 PHE Chi-restraints excluded: chain B residue 291 CYS Chi-restraints excluded: chain B residue 347 PHE Chi-restraints excluded: chain B residue 350 VAL Chi-restraints excluded: chain B residue 395 VAL Chi-restraints excluded: chain B residue 425 LEU Chi-restraints excluded: chain B residue 430 THR Chi-restraints excluded: chain B residue 512 VAL Chi-restraints excluded: chain B residue 519 HIS Chi-restraints excluded: chain B residue 705 VAL Chi-restraints excluded: chain B residue 756 TYR Chi-restraints excluded: chain B residue 768 THR Chi-restraints excluded: chain B residue 849 LEU Chi-restraints excluded: chain B residue 859 THR Chi-restraints excluded: chain B residue 915 VAL Chi-restraints excluded: chain B residue 934 ILE Chi-restraints excluded: chain B residue 945 LEU Chi-restraints excluded: chain B residue 976 VAL Chi-restraints excluded: chain B residue 977 LEU Chi-restraints excluded: chain B residue 979 ASP Chi-restraints excluded: chain B residue 1104 VAL Chi-restraints excluded: chain D residue 62 VAL Chi-restraints excluded: chain D residue 277 LEU Chi-restraints excluded: chain D residue 291 CYS Chi-restraints excluded: chain D residue 347 PHE Chi-restraints excluded: chain D residue 350 VAL Chi-restraints excluded: chain D residue 395 VAL Chi-restraints excluded: chain D residue 425 LEU Chi-restraints excluded: chain D residue 452 LEU Chi-restraints excluded: chain D residue 512 VAL Chi-restraints excluded: chain D residue 516 GLU Chi-restraints excluded: chain D residue 519 HIS Chi-restraints excluded: chain D residue 630 THR Chi-restraints excluded: chain D residue 705 VAL Chi-restraints excluded: chain D residue 756 TYR Chi-restraints excluded: chain D residue 768 THR Chi-restraints excluded: chain D residue 849 LEU Chi-restraints excluded: chain D residue 859 THR Chi-restraints excluded: chain D residue 915 VAL Chi-restraints excluded: chain D residue 934 ILE Chi-restraints excluded: chain D residue 945 LEU Chi-restraints excluded: chain D residue 977 LEU Chi-restraints excluded: chain D residue 979 ASP Chi-restraints excluded: chain D residue 994 ASP Chi-restraints excluded: chain D residue 1094 VAL Chi-restraints excluded: chain D residue 1142 GLN Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 288 random chunks: chunk 228 optimal weight: 1.9990 chunk 255 optimal weight: 1.9990 chunk 180 optimal weight: 0.9990 chunk 66 optimal weight: 5.9990 chunk 60 optimal weight: 0.8980 chunk 29 optimal weight: 1.9990 chunk 48 optimal weight: 9.9990 chunk 188 optimal weight: 2.9990 chunk 231 optimal weight: 4.9990 chunk 234 optimal weight: 9.9990 chunk 18 optimal weight: 0.0670 overall best weight: 1.1924 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... ** A 474 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 949 GLN ** B 474 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 949 GLN ** D 474 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 784 GLN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3831 r_free = 0.3831 target = 0.132175 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 36)----------------| | r_work = 0.3345 r_free = 0.3345 target = 0.097700 restraints weight = 41736.823| |-----------------------------------------------------------------------------| r_work (start): 0.3309 rms_B_bonded: 3.03 r_work: 0.3124 rms_B_bonded: 3.64 restraints_weight: 0.5000 r_work (final): 0.3124 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8048 moved from start: 0.2245 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.047 23589 Z= 0.130 Angle : 0.599 18.551 32130 Z= 0.300 Chirality : 0.049 1.219 3741 Planarity : 0.004 0.054 4089 Dihedral : 6.354 80.958 3108 Min Nonbonded Distance : 2.410 Molprobity Statistics. All-atom Clashscore : 7.01 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.18 % Favored : 93.82 % Rotamer: Outliers : 2.50 % Allowed : 15.46 % Favored : 82.05 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -2.11 (0.15), residues: 2814 helix: -0.29 (0.21), residues: 702 sheet: -1.58 (0.20), residues: 561 loop : -1.87 (0.14), residues: 1551 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.004 0.000 ARG A 273 TYR 0.022 0.001 TYR B 473 PHE 0.016 0.001 PHE D 562 TRP 0.009 0.001 TRP D 104 HIS 0.002 0.000 HIS A1064 Details of bonding type rmsd/Z covalent geometry : bond 0.00304 / 0.13 (23538) covalent geometry : angle 0.58120 / 0.30 (32001) SS BOND : bond 0.00281 / 0.18 ( 24) SS BOND : angle 1.48616 / 1.04 ( 48) hydrogen bonds : bond 0.03882 / 2.49 ( 715) hydrogen bonds : angle 5.32934 / 3.62 ( 1884) link_NAG-ASN : bond 0.00851 / 0.57 ( 27) link_NAG-ASN : angle 2.78688 / 1.84 ( 81) *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5628 Ramachandran restraints generated. 2814 Oldfield, 0 Emsley, 2814 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5628 Ramachandran restraints generated. 2814 Oldfield, 0 Emsley, 2814 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 240 residues out of total 2535 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 63 poor density : 177 time to evaluate : 0.854 Fit side-chains REVERT: A 229 LEU cc_start: 0.6810 (OUTLIER) cc_final: 0.6581 (tt) REVERT: A 290 ASP cc_start: 0.8864 (OUTLIER) cc_final: 0.8464 (m-30) REVERT: A 347 PHE cc_start: 0.9301 (OUTLIER) cc_final: 0.9041 (m-80) REVERT: A 542 ASN cc_start: 0.8538 (t0) cc_final: 0.8293 (t0) REVERT: A 756 TYR cc_start: 0.8809 (OUTLIER) cc_final: 0.7220 (t80) REVERT: A 855 PHE cc_start: 0.8405 (m-80) cc_final: 0.8043 (m-80) REVERT: B 92 PHE cc_start: 0.7060 (t80) cc_final: 0.6620 (t80) REVERT: B 347 PHE cc_start: 0.9299 (OUTLIER) cc_final: 0.8956 (m-10) REVERT: B 405 ASP cc_start: 0.7837 (m-30) cc_final: 0.7447 (m-30) REVERT: B 420 ASP cc_start: 0.8366 (m-30) cc_final: 0.7857 (t0) REVERT: B 756 TYR cc_start: 0.8720 (OUTLIER) cc_final: 0.7104 (t80) REVERT: B 855 PHE cc_start: 0.8384 (m-80) cc_final: 0.8109 (m-80) REVERT: B 887 THR cc_start: 0.9353 (p) cc_final: 0.9039 (t) REVERT: D 347 PHE cc_start: 0.9304 (OUTLIER) cc_final: 0.9001 (m-10) REVERT: D 756 TYR cc_start: 0.8793 (OUTLIER) cc_final: 0.7200 (t80) REVERT: D 855 PHE cc_start: 0.8262 (m-80) cc_final: 0.8030 (m-80) outliers start: 63 outliers final: 48 residues processed: 226 average time/residue: 0.1265 time to fit residues: 49.2285 Evaluate side-chains 221 residues out of total 2535 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 56 poor density : 165 time to evaluate : 0.797 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 62 VAL Chi-restraints excluded: chain A residue 130 VAL Chi-restraints excluded: chain A residue 229 LEU Chi-restraints excluded: chain A residue 290 ASP Chi-restraints excluded: chain A residue 347 PHE Chi-restraints excluded: chain A residue 350 VAL Chi-restraints excluded: chain A residue 395 VAL Chi-restraints excluded: chain A residue 512 VAL Chi-restraints excluded: chain A residue 519 HIS Chi-restraints excluded: chain A residue 571 ASP Chi-restraints excluded: chain A residue 705 VAL Chi-restraints excluded: chain A residue 756 TYR Chi-restraints excluded: chain A residue 849 LEU Chi-restraints excluded: chain A residue 934 ILE Chi-restraints excluded: chain A residue 945 LEU Chi-restraints excluded: chain A residue 977 LEU Chi-restraints excluded: chain A residue 979 ASP Chi-restraints excluded: chain A residue 1142 GLN Chi-restraints excluded: chain B residue 42 VAL Chi-restraints excluded: chain B residue 62 VAL Chi-restraints excluded: chain B residue 106 PHE Chi-restraints excluded: chain B residue 130 VAL Chi-restraints excluded: chain B residue 291 CYS Chi-restraints excluded: chain B residue 347 PHE Chi-restraints excluded: chain B residue 350 VAL Chi-restraints excluded: chain B residue 387 LEU Chi-restraints excluded: chain B residue 395 VAL Chi-restraints excluded: chain B residue 425 LEU Chi-restraints excluded: chain B residue 430 THR Chi-restraints excluded: chain B residue 519 HIS Chi-restraints excluded: chain B residue 756 TYR Chi-restraints excluded: chain B residue 768 THR Chi-restraints excluded: chain B residue 849 LEU Chi-restraints excluded: chain B residue 859 THR Chi-restraints excluded: chain B residue 934 ILE Chi-restraints excluded: chain B residue 945 LEU Chi-restraints excluded: chain B residue 977 LEU Chi-restraints excluded: chain B residue 979 ASP Chi-restraints excluded: chain D residue 62 VAL Chi-restraints excluded: chain D residue 291 CYS Chi-restraints excluded: chain D residue 347 PHE Chi-restraints excluded: chain D residue 350 VAL Chi-restraints excluded: chain D residue 395 VAL Chi-restraints excluded: chain D residue 516 GLU Chi-restraints excluded: chain D residue 519 HIS Chi-restraints excluded: chain D residue 630 THR Chi-restraints excluded: chain D residue 756 TYR Chi-restraints excluded: chain D residue 849 LEU Chi-restraints excluded: chain D residue 859 THR Chi-restraints excluded: chain D residue 934 ILE Chi-restraints excluded: chain D residue 945 LEU Chi-restraints excluded: chain D residue 977 LEU Chi-restraints excluded: chain D residue 979 ASP Chi-restraints excluded: chain D residue 994 ASP Chi-restraints excluded: chain D residue 1094 VAL Chi-restraints excluded: chain D residue 1142 GLN Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 288 random chunks: chunk 164 optimal weight: 0.0970 chunk 48 optimal weight: 5.9990 chunk 73 optimal weight: 0.0060 chunk 95 optimal weight: 4.9990 chunk 32 optimal weight: 0.9980 chunk 249 optimal weight: 5.9990 chunk 175 optimal weight: 2.9990 chunk 93 optimal weight: 0.9980 chunk 235 optimal weight: 0.9980 chunk 72 optimal weight: 0.5980 chunk 41 optimal weight: 4.9990 overall best weight: 0.5394 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... ** A 474 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 474 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 474 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3857 r_free = 0.3857 target = 0.134142 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 36)----------------| | r_work = 0.3380 r_free = 0.3380 target = 0.099786 restraints weight = 42145.757| |-----------------------------------------------------------------------------| r_work (start): 0.3352 rms_B_bonded: 3.04 r_work: 0.3167 rms_B_bonded: 3.67 restraints_weight: 0.5000 r_work (final): 0.3167 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8009 moved from start: 0.2490 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.042 23589 Z= 0.101 Angle : 0.578 18.358 32130 Z= 0.284 Chirality : 0.050 1.172 3741 Planarity : 0.004 0.053 4089 Dihedral : 5.974 89.014 3108 Min Nonbonded Distance : 2.421 Molprobity Statistics. All-atom Clashscore : 6.15 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.72 % Favored : 94.28 % Rotamer: Outliers : 1.90 % Allowed : 16.45 % Favored : 81.65 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -1.87 (0.15), residues: 2814 helix: -0.07 (0.21), residues: 720 sheet: -1.43 (0.20), residues: 561 loop : -1.75 (0.15), residues: 1533 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.003 0.000 ARG A 273 TYR 0.018 0.001 TYR A 473 PHE 0.014 0.001 PHE D 55 TRP 0.010 0.001 TRP A 104 HIS 0.002 0.000 HIS D1088 Details of bonding type rmsd/Z covalent geometry : bond 0.00231 / 0.10 (23538) covalent geometry : angle 0.55759 / 0.28 (32001) SS BOND : bond 0.00274 / 0.17 ( 24) SS BOND : angle 1.36424 / 0.95 ( 48) hydrogen bonds : bond 0.03315 / 2.12 ( 715) hydrogen bonds : angle 5.05863 / 3.43 ( 1884) link_NAG-ASN : bond 0.00907 / 0.60 ( 27) link_NAG-ASN : angle 2.91545 / 1.95 ( 81) *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5628 Ramachandran restraints generated. 2814 Oldfield, 0 Emsley, 2814 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5628 Ramachandran restraints generated. 2814 Oldfield, 0 Emsley, 2814 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 244 residues out of total 2535 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 48 poor density : 196 time to evaluate : 0.703 Fit side-chains REVERT: A 229 LEU cc_start: 0.6909 (OUTLIER) cc_final: 0.6675 (tt) REVERT: A 347 PHE cc_start: 0.9271 (OUTLIER) cc_final: 0.8921 (m-10) REVERT: A 542 ASN cc_start: 0.8463 (t0) cc_final: 0.8234 (t0) REVERT: A 756 TYR cc_start: 0.8786 (OUTLIER) cc_final: 0.7234 (t80) REVERT: A 795 LYS cc_start: 0.6316 (tptt) cc_final: 0.5439 (mmmt) REVERT: A 855 PHE cc_start: 0.8364 (m-80) cc_final: 0.8066 (m-80) REVERT: B 92 PHE cc_start: 0.6714 (t80) cc_final: 0.6322 (t80) REVERT: B 347 PHE cc_start: 0.9272 (OUTLIER) cc_final: 0.8912 (m-10) REVERT: B 405 ASP cc_start: 0.7826 (m-30) cc_final: 0.7396 (m-30) REVERT: B 420 ASP cc_start: 0.8363 (m-30) cc_final: 0.7831 (t0) REVERT: B 756 TYR cc_start: 0.8691 (OUTLIER) cc_final: 0.7062 (t80) REVERT: B 795 LYS cc_start: 0.6552 (tptt) cc_final: 0.5343 (mmmt) REVERT: B 855 PHE cc_start: 0.8347 (m-80) cc_final: 0.8132 (m-80) REVERT: B 887 THR cc_start: 0.9333 (p) cc_final: 0.8949 (t) REVERT: D 347 PHE cc_start: 0.9270 (OUTLIER) cc_final: 0.8995 (m-10) REVERT: D 756 TYR cc_start: 0.8750 (OUTLIER) cc_final: 0.7220 (t80) REVERT: D 795 LYS cc_start: 0.6381 (tptt) cc_final: 0.5251 (mmmt) outliers start: 48 outliers final: 39 residues processed: 230 average time/residue: 0.1368 time to fit residues: 52.6077 Evaluate side-chains 220 residues out of total 2535 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 46 poor density : 174 time to evaluate : 0.865 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 62 VAL Chi-restraints excluded: chain A residue 229 LEU Chi-restraints excluded: chain A residue 290 ASP Chi-restraints excluded: chain A residue 347 PHE Chi-restraints excluded: chain A residue 350 VAL Chi-restraints excluded: chain A residue 395 VAL Chi-restraints excluded: chain A residue 519 HIS Chi-restraints excluded: chain A residue 571 ASP Chi-restraints excluded: chain A residue 756 TYR Chi-restraints excluded: chain A residue 849 LEU Chi-restraints excluded: chain A residue 934 ILE Chi-restraints excluded: chain A residue 945 LEU Chi-restraints excluded: chain A residue 977 LEU Chi-restraints excluded: chain A residue 979 ASP Chi-restraints excluded: chain A residue 1142 GLN Chi-restraints excluded: chain B residue 42 VAL Chi-restraints excluded: chain B residue 106 PHE Chi-restraints excluded: chain B residue 291 CYS Chi-restraints excluded: chain B residue 347 PHE Chi-restraints excluded: chain B residue 350 VAL Chi-restraints excluded: chain B residue 387 LEU Chi-restraints excluded: chain B residue 395 VAL Chi-restraints excluded: chain B residue 425 LEU Chi-restraints excluded: chain B residue 519 HIS Chi-restraints excluded: chain B residue 705 VAL Chi-restraints excluded: chain B residue 756 TYR Chi-restraints excluded: chain B residue 934 ILE Chi-restraints excluded: chain B residue 945 LEU Chi-restraints excluded: chain B residue 977 LEU Chi-restraints excluded: chain B residue 979 ASP Chi-restraints excluded: chain D residue 277 LEU Chi-restraints excluded: chain D residue 291 CYS Chi-restraints excluded: chain D residue 347 PHE Chi-restraints excluded: chain D residue 350 VAL Chi-restraints excluded: chain D residue 395 VAL Chi-restraints excluded: chain D residue 519 HIS Chi-restraints excluded: chain D residue 630 THR Chi-restraints excluded: chain D residue 756 TYR Chi-restraints excluded: chain D residue 849 LEU Chi-restraints excluded: chain D residue 934 ILE Chi-restraints excluded: chain D residue 945 LEU Chi-restraints excluded: chain D residue 977 LEU Chi-restraints excluded: chain D residue 979 ASP Chi-restraints excluded: chain D residue 994 ASP Chi-restraints excluded: chain D residue 1094 VAL Chi-restraints excluded: chain D residue 1142 GLN Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 288 random chunks: chunk 261 optimal weight: 2.9990 chunk 159 optimal weight: 0.8980 chunk 263 optimal weight: 3.9990 chunk 248 optimal weight: 3.9990 chunk 286 optimal weight: 5.9990 chunk 136 optimal weight: 9.9990 chunk 285 optimal weight: 0.8980 chunk 178 optimal weight: 2.9990 chunk 194 optimal weight: 3.9990 chunk 180 optimal weight: 0.6980 chunk 186 optimal weight: 2.9990 overall best weight: 1.6984 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... ** A 474 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 474 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 474 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3835 r_free = 0.3835 target = 0.132501 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 46)----------------| | r_work = 0.3292 r_free = 0.3292 target = 0.095418 restraints weight = 42137.938| |-----------------------------------------------------------------------------| r_work (start): 0.3275 rms_B_bonded: 3.03 r_work: 0.3137 rms_B_bonded: 3.56 restraints_weight: 0.5000 r_work (final): 0.3137 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8004 moved from start: 0.2509 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.044 23589 Z= 0.155 Angle : 0.601 14.994 32130 Z= 0.298 Chirality : 0.049 0.938 3741 Planarity : 0.004 0.053 4089 Dihedral : 6.037 85.971 3108 Min Nonbonded Distance : 2.419 Molprobity Statistics. All-atom Clashscore : 7.01 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.57 % Favored : 93.43 % Rotamer: Outliers : 2.02 % Allowed : 16.96 % Favored : 81.01 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -1.86 (0.15), residues: 2814 helix: -0.07 (0.20), residues: 717 sheet: -1.42 (0.20), residues: 561 loop : -1.74 (0.15), residues: 1536 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.007 0.000 ARG D 273 TYR 0.022 0.001 TYR B 473 PHE 0.014 0.001 PHE D 898 TRP 0.011 0.001 TRP D 104 HIS 0.002 0.001 HIS A1088 Details of bonding type rmsd/Z covalent geometry : bond 0.00370 / 0.15 (23538) covalent geometry : angle 0.58108 / 0.29 (32001) SS BOND : bond 0.00292 / 0.19 ( 24) SS BOND : angle 1.46698 / 1.03 ( 48) hydrogen bonds : bond 0.03678 / 2.37 ( 715) hydrogen bonds : angle 5.11361 / 3.46 ( 1884) link_NAG-ASN : bond 0.01029 / 0.50 ( 27) link_NAG-ASN : angle 2.92499 / 1.77 ( 81) ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5628 Ramachandran restraints generated. 2814 Oldfield, 0 Emsley, 2814 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5628 Ramachandran restraints generated. 2814 Oldfield, 0 Emsley, 2814 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 224 residues out of total 2535 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 51 poor density : 173 time to evaluate : 0.897 Fit side-chains REVERT: A 229 LEU cc_start: 0.6825 (OUTLIER) cc_final: 0.6576 (tt) REVERT: A 347 PHE cc_start: 0.9311 (OUTLIER) cc_final: 0.9008 (m-80) REVERT: A 542 ASN cc_start: 0.8446 (t0) cc_final: 0.8213 (t0) REVERT: A 756 TYR cc_start: 0.8784 (OUTLIER) cc_final: 0.7243 (t80) REVERT: A 855 PHE cc_start: 0.8367 (m-80) cc_final: 0.8074 (m-80) REVERT: B 92 PHE cc_start: 0.6699 (t80) cc_final: 0.6356 (t80) REVERT: B 347 PHE cc_start: 0.9316 (OUTLIER) cc_final: 0.8994 (m-10) REVERT: B 405 ASP cc_start: 0.7800 (m-30) cc_final: 0.7404 (m-30) REVERT: B 420 ASP cc_start: 0.8372 (m-30) cc_final: 0.7834 (t0) REVERT: B 756 TYR cc_start: 0.8716 (OUTLIER) cc_final: 0.7155 (t80) REVERT: B 795 LYS cc_start: 0.6580 (tptt) cc_final: 0.5502 (mmmt) REVERT: B 855 PHE cc_start: 0.8353 (m-80) cc_final: 0.8119 (m-80) REVERT: D 347 PHE cc_start: 0.9309 (OUTLIER) cc_final: 0.9079 (m-10) REVERT: D 756 TYR cc_start: 0.8790 (OUTLIER) cc_final: 0.7240 (t80) REVERT: D 795 LYS cc_start: 0.6627 (tptt) cc_final: 0.5482 (mmmt) outliers start: 51 outliers final: 43 residues processed: 210 average time/residue: 0.1232 time to fit residues: 43.9921 Evaluate side-chains 218 residues out of total 2535 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 50 poor density : 168 time to evaluate : 0.575 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 62 VAL Chi-restraints excluded: chain A residue 229 LEU Chi-restraints excluded: chain A residue 290 ASP Chi-restraints excluded: chain A residue 347 PHE Chi-restraints excluded: chain A residue 350 VAL Chi-restraints excluded: chain A residue 395 VAL Chi-restraints excluded: chain A residue 519 HIS Chi-restraints excluded: chain A residue 571 ASP Chi-restraints excluded: chain A residue 756 TYR Chi-restraints excluded: chain A residue 768 THR Chi-restraints excluded: chain A residue 849 LEU Chi-restraints excluded: chain A residue 934 ILE Chi-restraints excluded: chain A residue 945 LEU Chi-restraints excluded: chain A residue 977 LEU Chi-restraints excluded: chain A residue 979 ASP Chi-restraints excluded: chain A residue 1142 GLN Chi-restraints excluded: chain B residue 42 VAL Chi-restraints excluded: chain B residue 106 PHE Chi-restraints excluded: chain B residue 291 CYS Chi-restraints excluded: chain B residue 347 PHE Chi-restraints excluded: chain B residue 350 VAL Chi-restraints excluded: chain B residue 387 LEU Chi-restraints excluded: chain B residue 395 VAL Chi-restraints excluded: chain B residue 425 LEU Chi-restraints excluded: chain B residue 519 HIS Chi-restraints excluded: chain B residue 705 VAL Chi-restraints excluded: chain B residue 756 TYR Chi-restraints excluded: chain B residue 768 THR Chi-restraints excluded: chain B residue 934 ILE Chi-restraints excluded: chain B residue 945 LEU Chi-restraints excluded: chain B residue 977 LEU Chi-restraints excluded: chain B residue 979 ASP Chi-restraints excluded: chain D residue 62 VAL Chi-restraints excluded: chain D residue 277 LEU Chi-restraints excluded: chain D residue 291 CYS Chi-restraints excluded: chain D residue 347 PHE Chi-restraints excluded: chain D residue 350 VAL Chi-restraints excluded: chain D residue 395 VAL Chi-restraints excluded: chain D residue 519 HIS Chi-restraints excluded: chain D residue 630 THR Chi-restraints excluded: chain D residue 705 VAL Chi-restraints excluded: chain D residue 756 TYR Chi-restraints excluded: chain D residue 849 LEU Chi-restraints excluded: chain D residue 934 ILE Chi-restraints excluded: chain D residue 945 LEU Chi-restraints excluded: chain D residue 977 LEU Chi-restraints excluded: chain D residue 979 ASP Chi-restraints excluded: chain D residue 994 ASP Chi-restraints excluded: chain D residue 1094 VAL Chi-restraints excluded: chain D residue 1142 GLN Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 288 random chunks: chunk 15 optimal weight: 6.9990 chunk 287 optimal weight: 0.6980 chunk 284 optimal weight: 0.9990 chunk 192 optimal weight: 20.0000 chunk 162 optimal weight: 7.9990 chunk 125 optimal weight: 5.9990 chunk 78 optimal weight: 4.9990 chunk 224 optimal weight: 1.9990 chunk 199 optimal weight: 9.9990 chunk 170 optimal weight: 0.8980 chunk 54 optimal weight: 1.9990 overall best weight: 1.3186 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... ** A 474 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 474 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 474 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3846 r_free = 0.3846 target = 0.133407 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 36)----------------| | r_work = 0.3363 r_free = 0.3363 target = 0.098879 restraints weight = 41805.256| |-----------------------------------------------------------------------------| r_work (start): 0.3334 rms_B_bonded: 3.04 r_work: 0.3146 rms_B_bonded: 3.65 restraints_weight: 0.5000 r_work (final): 0.3146 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7999 moved from start: 0.2643 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.041 23589 Z= 0.131 Angle : 0.573 13.431 32130 Z= 0.284 Chirality : 0.047 0.680 3741 Planarity : 0.004 0.052 4089 Dihedral : 5.969 88.706 3108 Min Nonbonded Distance : 2.461 Molprobity Statistics. All-atom Clashscore : 6.66 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.25 % Favored : 93.75 % Rotamer: Outliers : 2.14 % Allowed : 16.96 % Favored : 80.90 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -1.77 (0.15), residues: 2814 helix: -0.00 (0.20), residues: 717 sheet: -1.35 (0.20), residues: 561 loop : -1.70 (0.15), residues: 1536 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.003 0.000 ARG A 273 TYR 0.017 0.001 TYR A 369 PHE 0.015 0.001 PHE D 562 TRP 0.013 0.001 TRP A 104 HIS 0.002 0.000 HIS A1088 Details of bonding type rmsd/Z covalent geometry : bond 0.00314 / 0.13 (23538) covalent geometry : angle 0.55778 / 0.28 (32001) SS BOND : bond 0.00285 / 0.18 ( 24) SS BOND : angle 1.40865 / 0.98 ( 48) hydrogen bonds : bond 0.03484 / 2.24 ( 715) hydrogen bonds : angle 5.05463 / 3.43 ( 1884) link_NAG-ASN : bond 0.00712 / 0.43 ( 27) link_NAG-ASN : angle 2.50994 / 1.41 ( 81) Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 4256.30 seconds wall clock time: 74 minutes 7.78 seconds (4447.78 seconds total)