Starting phenix.real_space_refine on Sun Oct 12 14:15:07 2025 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/8v0m_42861/10_2025/8v0m_42861.cif Found real_map, /net/cci-nas-00/data/ceres_data/8v0m_42861/10_2025/8v0m_42861.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.2 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/cci-nas-00/data/ceres_data/8v0m_42861/10_2025/8v0m_42861.map" default_real_map = "/net/cci-nas-00/data/ceres_data/8v0m_42861/10_2025/8v0m_42861.map" model { file = "/net/cci-nas-00/data/ceres_data/8v0m_42861/10_2025/8v0m_42861.cif" } default_model = "/net/cci-nas-00/data/ceres_data/8v0m_42861/10_2025/8v0m_42861.cif" } resolution = 3.2 write_initial_geo_file = False refinement { macro_cycles = 10 } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= -0.000 sd= 0.045 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 114 5.16 5 C 15826 2.51 5 N 4082 2.21 5 O 4813 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 35 residue(s): 0.02s Monomer Library directory: "/net/cci-filer3/home/dcliebschner/04_cryoem/Phenix-2.0-5842/lib/python3.9/site-packages/chem_data/mon_lib" Total number of atoms: 24835 Number of models: 1 Model: "" Number of chains: 15 Chain: "A" Number of atoms: 8073 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1035, 8073 Classifications: {'peptide': 1035} Link IDs: {'PTRANS': 51, 'TRANS': 983} Chain breaks: 6 Chain: "B" Number of atoms: 8073 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1035, 8073 Classifications: {'peptide': 1035} Link IDs: {'PTRANS': 51, 'TRANS': 983} Chain breaks: 6 Chain: "C" Number of atoms: 8073 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1035, 8073 Classifications: {'peptide': 1035} Link IDs: {'PTRANS': 51, 'TRANS': 983} Chain breaks: 6 Chain: "D" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "E" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "F" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "G" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "H" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "I" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "J" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "K" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "L" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "A" Number of atoms: 126 Number of conformers: 1 Conformer: "" Number of residues, atoms: 9, 126 Unusual residues: {'NAG': 9} Classifications: {'undetermined': 9} Link IDs: {None: 8} Unresolved non-hydrogen bonds: 9 Unresolved non-hydrogen angles: 18 Unresolved non-hydrogen dihedrals: 27 Unresolved non-hydrogen chiralities: 9 Chain: "B" Number of atoms: 126 Number of conformers: 1 Conformer: "" Number of residues, atoms: 9, 126 Unusual residues: {'NAG': 9} Classifications: {'undetermined': 9} Link IDs: {None: 8} Unresolved non-hydrogen bonds: 9 Unresolved non-hydrogen angles: 18 Unresolved non-hydrogen dihedrals: 27 Unresolved non-hydrogen chiralities: 9 Chain: "C" Number of atoms: 112 Number of conformers: 1 Conformer: "" Number of residues, atoms: 8, 112 Unusual residues: {'NAG': 8} Classifications: {'undetermined': 8} Link IDs: {None: 7} Unresolved non-hydrogen bonds: 8 Unresolved non-hydrogen angles: 16 Unresolved non-hydrogen dihedrals: 24 Unresolved non-hydrogen chiralities: 8 Time building chain proxies: 6.03, per 1000 atoms: 0.24 Number of scatterers: 24835 At special positions: 0 Unit cell: (137.16, 128.52, 174.96, 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 114 16.00 O 4813 8.00 N 4082 7.00 C 15826 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=39, symmetry=0 Simple disulfide: pdb=" SG CYS A 291 " - pdb=" SG CYS A 301 " distance=2.03 Simple disulfide: pdb=" SG CYS A 336 " - pdb=" SG CYS A 361 " 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=2.05 Simple disulfide: pdb=" SG CYS A 480 " - pdb=" SG CYS A 488 " distance=2.03 Simple disulfide: pdb=" SG CYS A 538 " - pdb=" SG CYS A 590 " distance=2.03 Simple disulfide: pdb=" SG CYS A 617 " - pdb=" SG CYS A 649 " distance=2.02 Simple disulfide: pdb=" SG CYS A 662 " - pdb=" SG CYS A 671 " distance=2.03 Simple disulfide: pdb=" SG CYS A 738 " - pdb=" SG CYS A 760 " distance=2.03 Simple disulfide: pdb=" SG CYS A 743 " - pdb=" SG CYS A 749 " distance=2.03 Simple disulfide: pdb=" SG CYS A 840 " - pdb=" SG CYS A 851 " distance=2.03 Simple disulfide: pdb=" SG CYS A1032 " - pdb=" SG CYS A1043 " distance=2.02 Simple disulfide: pdb=" SG CYS A1082 " - pdb=" SG CYS A1126 " distance=2.03 Simple disulfide: pdb=" SG CYS B 291 " - pdb=" SG CYS B 301 " distance=2.03 Simple disulfide: pdb=" SG CYS B 336 " - pdb=" SG CYS B 361 " 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=2.05 Simple disulfide: pdb=" SG CYS B 480 " - pdb=" SG CYS B 488 " distance=2.03 Simple disulfide: pdb=" SG CYS B 538 " - pdb=" SG CYS B 590 " 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 738 " - pdb=" SG CYS B 760 " distance=2.63 Simple disulfide: pdb=" SG CYS B 743 " - pdb=" SG CYS B 749 " distance=2.03 Simple disulfide: pdb=" SG CYS B 840 " - pdb=" SG CYS B 851 " distance=2.03 Simple disulfide: pdb=" SG CYS B1032 " - pdb=" SG CYS B1043 " distance=2.03 Simple disulfide: pdb=" SG CYS B1082 " - pdb=" SG CYS B1126 " distance=2.03 Simple disulfide: pdb=" SG CYS C 291 " - pdb=" SG CYS C 301 " distance=2.03 Simple disulfide: pdb=" SG CYS C 336 " - pdb=" SG CYS C 361 " distance=2.03 Simple disulfide: pdb=" SG CYS C 379 " - pdb=" SG CYS C 432 " distance=2.03 Simple disulfide: pdb=" SG CYS C 391 " - pdb=" SG CYS C 525 " distance=2.04 Simple disulfide: pdb=" SG CYS C 480 " - pdb=" SG CYS C 488 " distance=2.03 Simple disulfide: pdb=" SG CYS C 538 " - pdb=" SG CYS C 590 " distance=2.04 Simple disulfide: pdb=" SG CYS C 617 " - pdb=" SG CYS C 649 " distance=2.04 Simple disulfide: pdb=" SG CYS C 662 " - pdb=" SG CYS C 671 " distance=2.03 Simple disulfide: pdb=" SG CYS C 738 " - pdb=" SG CYS C 760 " distance=2.03 Simple disulfide: pdb=" SG CYS C 743 " - pdb=" SG CYS C 749 " distance=2.03 Simple disulfide: pdb=" SG CYS C 840 " - pdb=" SG CYS C 851 " distance=2.03 Simple disulfide: pdb=" SG CYS C1032 " - pdb=" SG CYS C1043 " distance=2.03 Simple disulfide: pdb=" SG CYS C1082 " - pdb=" SG CYS C1126 " distance=2.03 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.00 Amino acid : True - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Links applied BETA1-4 " NAG D 1 " - " NAG D 2 " " NAG E 1 " - " NAG E 2 " " NAG F 1 " - " NAG F 2 " " NAG G 1 " - " NAG G 2 " " NAG H 1 " - " NAG H 2 " " NAG I 1 " - " NAG I 2 " " NAG J 1 " - " NAG J 2 " " NAG K 1 " - " NAG K 2 " " NAG L 1 " - " NAG L 2 " NAG-ASN " NAG A1301 " - " ASN A 61 " " NAG A1302 " - " ASN A 331 " " NAG A1303 " - " ASN A 343 " " NAG A1304 " - " ASN A 709 " " NAG A1305 " - " ASN A1074 " " NAG A1306 " - " ASN A1134 " " NAG A1307 " - " ASN A 282 " " NAG A1308 " - " ASN A 234 " " NAG A1309 " - " ASN A 616 " " NAG B1301 " - " ASN B 61 " " NAG B1302 " - " ASN B 331 " " NAG B1303 " - " ASN B 343 " " NAG B1304 " - " ASN B 616 " " NAG B1305 " - " ASN B 709 " " NAG B1306 " - " ASN B1074 " " NAG B1307 " - " ASN B1134 " " NAG B1308 " - " ASN B 282 " " NAG B1309 " - " ASN B 234 " " NAG C1301 " - " ASN C 61 " " NAG C1302 " - " ASN C 331 " " NAG C1303 " - " ASN C 343 " " NAG C1304 " - " ASN C 616 " " NAG C1305 " - " ASN C 709 " " NAG C1306 " - " ASN C1074 " " NAG C1307 " - " ASN C1134 " " NAG C1308 " - " ASN C 282 " " NAG D 1 " - " ASN A 717 " " NAG E 1 " - " ASN A1098 " " NAG F 1 " - " ASN A 801 " " NAG G 1 " - " ASN B 717 " " NAG H 1 " - " ASN B1098 " " NAG I 1 " - " ASN B 801 " " NAG J 1 " - " ASN C 717 " " NAG K 1 " - " ASN C1098 " " NAG L 1 " - " ASN C 801 " Time building additional restraints: 1.98 Conformation dependent library (CDL) restraints added in 1.1 seconds Enol-peptide restraints added in 476.8 nanoseconds 6126 Ramachandran restraints generated. 3063 Oldfield, 0 Emsley, 3063 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 5820 Finding SS restraints... Secondary structure from input PDB file: 68 helices and 52 sheets defined 25.5% alpha, 21.0% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 0.87 Creating SS restraints... Processing helix chain 'A' and resid 294 through 304 Processing helix chain 'A' and resid 338 through 343 Processing helix chain 'A' and resid 367 through 371 Processing helix chain 'A' and resid 405 through 407 No H-bonds generated for 'chain 'A' and resid 405 through 407' Processing helix chain 'A' and resid 416 through 422 Processing helix chain 'A' and resid 737 through 743 Processing helix chain 'A' and resid 746 through 754 Processing helix chain 'A' and resid 755 through 757 No H-bonds generated for 'chain 'A' and resid 755 through 757' Processing helix chain 'A' and resid 758 through 783 removed outlier: 3.669A pdb=" N GLN A 762 " --> pdb=" O SER A 758 " (cutoff:3.500A) removed outlier: 3.751A pdb=" N ASP A 775 " --> pdb=" O ALA A 771 " (cutoff:3.500A) Processing helix chain 'A' and resid 816 through 826 removed outlier: 3.513A pdb=" N VAL A 826 " --> pdb=" O LEU A 822 " (cutoff:3.500A) Processing helix chain 'A' and resid 835 through 841 Processing helix chain 'A' and resid 848 through 856 removed outlier: 3.696A pdb=" N ALA A 852 " --> pdb=" O ASP A 848 " (cutoff:3.500A) Processing helix chain 'A' and resid 866 through 885 Processing helix chain 'A' and resid 886 through 890 Processing helix chain 'A' and resid 897 through 910 Processing helix chain 'A' and resid 912 through 919 removed outlier: 4.201A pdb=" N LEU A 916 " --> pdb=" O THR A 912 " (cutoff:3.500A) Processing helix chain 'A' and resid 919 through 941 Processing helix chain 'A' and resid 945 through 965 removed outlier: 3.617A pdb=" N ASN A 955 " --> pdb=" O VAL A 951 " (cutoff:3.500A) removed outlier: 3.752A pdb=" N LEU A 959 " --> pdb=" O ASN A 955 " (cutoff:3.500A) Processing helix chain 'A' and resid 966 through 968 No H-bonds generated for 'chain 'A' and resid 966 through 968' Processing helix chain 'A' and resid 976 through 984 removed outlier: 3.658A pdb=" N LEU A 984 " --> pdb=" O ILE A 980 " (cutoff:3.500A) Processing helix chain 'A' and resid 985 through 1032 Processing helix chain 'A' and resid 1140 through 1146 removed outlier: 3.678A pdb=" N GLU A1144 " --> pdb=" O PRO A1140 " (cutoff:3.500A) removed outlier: 3.703A pdb=" N ASP A1146 " --> pdb=" O GLN A1142 " (cutoff:3.500A) Processing helix chain 'B' and resid 294 through 304 Processing helix chain 'B' and resid 337 through 343 removed outlier: 4.097A pdb=" N VAL B 341 " --> pdb=" O PRO B 337 " (cutoff:3.500A) Processing helix chain 'B' and resid 405 through 407 No H-bonds generated for 'chain 'B' and resid 405 through 407' Processing helix chain 'B' and resid 417 through 422 Processing helix chain 'B' and resid 568 through 572 removed outlier: 3.706A pdb=" N THR B 572 " --> pdb=" O ILE B 569 " (cutoff:3.500A) Processing helix chain 'B' and resid 737 through 743 Processing helix chain 'B' and resid 746 through 754 Processing helix chain 'B' and resid 755 through 757 No H-bonds generated for 'chain 'B' and resid 755 through 757' Processing helix chain 'B' and resid 758 through 783 removed outlier: 3.820A pdb=" N GLN B 762 " --> pdb=" O SER B 758 " (cutoff:3.500A) removed outlier: 3.718A pdb=" N ASP B 775 " --> pdb=" O ALA B 771 " (cutoff:3.500A) Processing helix chain 'B' and resid 816 through 826 removed outlier: 3.607A pdb=" N VAL B 826 " --> pdb=" O LEU B 822 " (cutoff:3.500A) Processing helix chain 'B' and resid 835 through 841 Processing helix chain 'B' and resid 848 through 856 Processing helix chain 'B' and resid 866 through 884 Processing helix chain 'B' and resid 886 through 890 Processing helix chain 'B' and resid 897 through 909 Processing helix chain 'B' and resid 912 through 918 removed outlier: 4.187A pdb=" N LEU B 916 " --> pdb=" O THR B 912 " (cutoff:3.500A) Processing helix chain 'B' and resid 919 through 941 Processing helix chain 'B' and resid 945 through 965 removed outlier: 3.789A pdb=" N ASN B 955 " --> pdb=" O VAL B 951 " (cutoff:3.500A) Processing helix chain 'B' and resid 966 through 968 No H-bonds generated for 'chain 'B' and resid 966 through 968' Processing helix chain 'B' and resid 976 through 984 removed outlier: 3.572A pdb=" N ILE B 980 " --> pdb=" O VAL B 976 " (cutoff:3.500A) Processing helix chain 'B' and resid 985 through 1032 removed outlier: 3.578A pdb=" N ALA B 989 " --> pdb=" O ASP B 985 " (cutoff:3.500A) Processing helix chain 'B' and resid 1140 through 1146 removed outlier: 3.838A pdb=" N GLU B1144 " --> pdb=" O PRO B1140 " (cutoff:3.500A) removed outlier: 3.806A pdb=" N ASP B1146 " --> pdb=" O GLN B1142 " (cutoff:3.500A) Processing helix chain 'C' and resid 294 through 304 Processing helix chain 'C' and resid 338 through 343 Processing helix chain 'C' and resid 349 through 353 removed outlier: 4.136A pdb=" N TRP C 353 " --> pdb=" O VAL C 350 " (cutoff:3.500A) Processing helix chain 'C' and resid 364 through 368 removed outlier: 3.845A pdb=" N VAL C 367 " --> pdb=" O ASP C 364 " (cutoff:3.500A) removed outlier: 3.786A pdb=" N ILE C 368 " --> pdb=" O TYR C 365 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 364 through 368' Processing helix chain 'C' and resid 405 through 407 No H-bonds generated for 'chain 'C' and resid 405 through 407' Processing helix chain 'C' and resid 417 through 422 Processing helix chain 'C' and resid 542 through 546 Processing helix chain 'C' and resid 616 through 620 removed outlier: 3.701A pdb=" N VAL C 620 " --> pdb=" O CYS C 617 " (cutoff:3.500A) Processing helix chain 'C' and resid 737 through 743 Processing helix chain 'C' and resid 746 through 754 Processing helix chain 'C' and resid 755 through 757 No H-bonds generated for 'chain 'C' and resid 755 through 757' Processing helix chain 'C' and resid 758 through 783 removed outlier: 3.542A pdb=" N GLN C 762 " --> pdb=" O SER C 758 " (cutoff:3.500A) removed outlier: 3.767A pdb=" N ASP C 775 " --> pdb=" O ALA C 771 " (cutoff:3.500A) Processing helix chain 'C' and resid 816 through 826 removed outlier: 3.542A pdb=" N VAL C 826 " --> pdb=" O LEU C 822 " (cutoff:3.500A) Processing helix chain 'C' and resid 835 through 841 Processing helix chain 'C' and resid 848 through 856 removed outlier: 3.542A pdb=" N ALA C 852 " --> pdb=" O ASP C 848 " (cutoff:3.500A) Processing helix chain 'C' and resid 866 through 885 Processing helix chain 'C' and resid 886 through 890 removed outlier: 3.585A pdb=" N ALA C 890 " --> pdb=" O THR C 887 " (cutoff:3.500A) Processing helix chain 'C' and resid 897 through 910 Processing helix chain 'C' and resid 913 through 918 Processing helix chain 'C' and resid 919 through 941 Processing helix chain 'C' and resid 945 through 965 removed outlier: 3.685A pdb=" N ASN C 955 " --> pdb=" O VAL C 951 " (cutoff:3.500A) removed outlier: 4.053A pdb=" N LEU C 959 " --> pdb=" O ASN C 955 " (cutoff:3.500A) Processing helix chain 'C' and resid 976 through 984 removed outlier: 3.587A pdb=" N LEU C 984 " --> pdb=" O ILE C 980 " (cutoff:3.500A) Processing helix chain 'C' and resid 985 through 1032 removed outlier: 3.591A pdb=" N ALA C 989 " --> pdb=" O ASP C 985 " (cutoff:3.500A) Processing helix chain 'C' and resid 1140 through 1146 removed outlier: 3.833A pdb=" N GLU C1144 " --> pdb=" O PRO C1140 " (cutoff:3.500A) Processing sheet with id=AA1, first strand: chain 'A' and resid 24 through 30 removed outlier: 7.802A pdb=" N ASN A 61 " --> pdb=" O TYR A 269 " (cutoff:3.500A) removed outlier: 6.509A pdb=" N TYR A 269 " --> pdb=" O ASN A 61 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N SER A 94 " --> pdb=" O ARG A 190 " (cutoff:3.500A) removed outlier: 6.083A pdb=" N SER A 205 " --> pdb=" O PRO A 225 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'A' and resid 48 through 49 removed outlier: 4.375A pdb=" N ASP A 287 " --> pdb=" O LYS A 278 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'A' and resid 52 through 55 Processing sheet with id=AA4, first strand: chain 'A' and resid 84 through 85 Processing sheet with id=AA5, first strand: chain 'A' and resid 311 through 319 removed outlier: 7.142A pdb=" N VAL A 595 " --> pdb=" O THR A 315 " (cutoff:3.500A) removed outlier: 4.756A pdb=" N ASN A 317 " --> pdb=" O GLY A 593 " (cutoff:3.500A) removed outlier: 6.853A pdb=" N GLY A 593 " --> pdb=" O ASN A 317 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'A' and resid 354 through 358 removed outlier: 3.887A pdb=" N ASN A 354 " --> pdb=" O SER A 399 " (cutoff:3.500A) removed outlier: 3.841A pdb=" N SER A 399 " --> pdb=" O ASN A 354 " (cutoff:3.500A) removed outlier: 3.754A pdb=" N ASN A 394 " --> pdb=" O GLU A 516 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'A' and resid 452 through 454 Processing sheet with id=AA8, first strand: chain 'A' and resid 473 through 474 removed outlier: 4.102A pdb=" N TYR A 489 " --> pdb=" O TYR A 473 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'A' and resid 538 through 542 removed outlier: 3.520A pdb=" N THR A 588 " --> pdb=" O VAL A 551 " (cutoff:3.500A) removed outlier: 3.849A pdb=" N THR A 553 " --> pdb=" O ASP A 586 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain 'A' and resid 654 through 655 removed outlier: 6.070A pdb=" N GLU A 654 " --> pdb=" O ALA A 694 " (cutoff:3.500A) removed outlier: 8.378A pdb=" N THR A 696 " --> pdb=" O GLU A 654 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain 'A' and resid 701 through 703 Processing sheet with id=AB3, first strand: chain 'A' and resid 711 through 715 removed outlier: 3.724A pdb=" N THR A1076 " --> pdb=" O SER A1097 " (cutoff:3.500A) removed outlier: 3.764A pdb=" N ALA A1078 " --> pdb=" O PHE A1095 " (cutoff:3.500A) removed outlier: 4.475A pdb=" N PHE A1095 " --> pdb=" O ALA A1078 " (cutoff:3.500A) Processing sheet with id=AB4, first strand: chain 'A' and resid 718 through 722 Processing sheet with id=AB5, first strand: chain 'A' and resid 718 through 722 removed outlier: 7.411A pdb=" N GLY A1059 " --> pdb=" O SER A1055 " (cutoff:3.500A) removed outlier: 5.667A pdb=" N SER A1055 " --> pdb=" O GLY A1059 " (cutoff:3.500A) removed outlier: 6.594A pdb=" N VAL A1061 " --> pdb=" O PRO A1053 " (cutoff:3.500A) removed outlier: 6.280A pdb=" N LEU A1063 " --> pdb=" O SER A1051 " (cutoff:3.500A) removed outlier: 4.344A pdb=" N SER A1051 " --> pdb=" O LEU A1063 " (cutoff:3.500A) removed outlier: 6.814A pdb=" N VAL A1065 " --> pdb=" O LEU A1049 " (cutoff:3.500A) Processing sheet with id=AB6, first strand: chain 'A' and resid 733 through 736 removed outlier: 4.602A pdb=" N LYS A 733 " --> pdb=" O LEU A 861 " (cutoff:3.500A) Processing sheet with id=AB7, first strand: chain 'A' and resid 787 through 789 Processing sheet with id=AB8, first strand: chain 'A' and resid 1120 through 1122 Processing sheet with id=AB9, first strand: chain 'B' and resid 24 through 25 removed outlier: 3.586A pdb=" N THR B 208 " --> pdb=" O LEU B 189 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N GLU B 191 " --> pdb=" O LYS B 206 " (cutoff:3.500A) removed outlier: 7.300A pdb=" N ILE B 203 " --> pdb=" O LEU B 226 " (cutoff:3.500A) removed outlier: 6.627A pdb=" N HIS B 207 " --> pdb=" O ALA B 222 " (cutoff:3.500A) removed outlier: 8.685A pdb=" N ALA B 222 " --> pdb=" O HIS B 207 " (cutoff:3.500A) removed outlier: 7.014A pdb=" N VAL B 36 " --> pdb=" O LEU B 223 " (cutoff:3.500A) Processing sheet with id=AC1, first strand: chain 'B' and resid 29 through 30 Processing sheet with id=AC2, first strand: chain 'B' and resid 48 through 55 removed outlier: 3.916A pdb=" N ASP B 287 " --> pdb=" O LYS B 278 " (cutoff:3.500A) Processing sheet with id=AC3, first strand: chain 'B' and resid 84 through 85 removed outlier: 3.771A pdb=" N GLY B 107 " --> pdb=" O ARG B 237 " (cutoff:3.500A) removed outlier: 4.038A pdb=" N GLY B 103 " --> pdb=" O LEU B 241 " (cutoff:3.500A) Processing sheet with id=AC4, first strand: chain 'B' and resid 311 through 319 removed outlier: 7.191A pdb=" N VAL B 595 " --> pdb=" O THR B 315 " (cutoff:3.500A) removed outlier: 5.233A pdb=" N ASN B 317 " --> pdb=" O GLY B 593 " (cutoff:3.500A) removed outlier: 6.641A pdb=" N GLY B 593 " --> pdb=" O ASN B 317 " (cutoff:3.500A) removed outlier: 3.659A pdb=" N GLY B 594 " --> pdb=" O GLN B 613 " (cutoff:3.500A) Processing sheet with id=AC5, first strand: chain 'B' and resid 354 through 358 removed outlier: 3.834A pdb=" N ASN B 354 " --> pdb=" O SER B 399 " (cutoff:3.500A) removed outlier: 3.831A pdb=" N SER B 399 " --> pdb=" O ASN B 354 " (cutoff:3.500A) removed outlier: 3.727A pdb=" N ASN B 394 " --> pdb=" O GLU B 516 " (cutoff:3.500A) removed outlier: 3.655A pdb=" N LYS B 378 " --> pdb=" O VAL B 433 " (cutoff:3.500A) Processing sheet with id=AC6, first strand: chain 'B' and resid 452 through 454 Processing sheet with id=AC7, first strand: chain 'B' and resid 473 through 474 removed outlier: 3.851A pdb=" N TYR B 489 " --> pdb=" O TYR B 473 " (cutoff:3.500A) Processing sheet with id=AC8, first strand: chain 'B' and resid 538 through 542 removed outlier: 3.515A pdb=" N PHE B 541 " --> pdb=" O GLY B 548 " (cutoff:3.500A) removed outlier: 3.616A pdb=" N GLY B 548 " --> pdb=" O PHE B 541 " (cutoff:3.500A) Processing sheet with id=AC9, first strand: chain 'B' and resid 565 through 566 removed outlier: 7.327A pdb=" N PHE B 565 " --> pdb=" O PHE C 43 " (cutoff:3.500A) No H-bonds generated for sheet with id=AC9 Processing sheet with id=AD1, first strand: chain 'B' and resid 654 through 660 removed outlier: 5.973A pdb=" N GLU B 654 " --> pdb=" O ALA B 694 " (cutoff:3.500A) removed outlier: 8.461A pdb=" N THR B 696 " --> pdb=" O GLU B 654 " (cutoff:3.500A) removed outlier: 8.655A pdb=" N VAL B 656 " --> pdb=" O THR B 696 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N SER B 691 " --> pdb=" O GLN B 675 " (cutoff:3.500A) Processing sheet with id=AD2, first strand: chain 'B' and resid 701 through 702 removed outlier: 6.494A pdb=" N ALA B 701 " --> pdb=" O ILE C 788 " (cutoff:3.500A) No H-bonds generated for sheet with id=AD2 Processing sheet with id=AD3, first strand: chain 'B' and resid 711 through 715 Processing sheet with id=AD4, first strand: chain 'B' and resid 718 through 728 removed outlier: 3.508A pdb=" N ALA B1056 " --> pdb=" O GLY B1059 " (cutoff:3.500A) removed outlier: 6.062A pdb=" N TYR B1067 " --> pdb=" O HIS B1048 " (cutoff:3.500A) removed outlier: 5.733A pdb=" N HIS B1048 " --> pdb=" O TYR B1067 " (cutoff:3.500A) Processing sheet with id=AD5, first strand: chain 'B' and resid 733 through 736 removed outlier: 4.481A pdb=" N LYS B 733 " --> pdb=" O LEU B 861 " (cutoff:3.500A) Processing sheet with id=AD6, first strand: chain 'B' and resid 1120 through 1122 Processing sheet with id=AD7, first strand: chain 'B' and resid 1094 through 1097 Processing sheet with id=AD8, first strand: chain 'C' and resid 24 through 25 Processing sheet with id=AD9, first strand: chain 'C' and resid 28 through 30 Processing sheet with id=AE1, first strand: chain 'C' and resid 36 through 37 removed outlier: 7.241A pdb=" N VAL C 36 " --> pdb=" O LEU C 223 " (cutoff:3.500A) removed outlier: 9.093A pdb=" N ALA C 222 " --> pdb=" O HIS C 207 " (cutoff:3.500A) removed outlier: 6.454A pdb=" N HIS C 207 " --> pdb=" O ALA C 222 " (cutoff:3.500A) removed outlier: 6.802A pdb=" N ILE C 203 " --> pdb=" O LEU C 226 " (cutoff:3.500A) removed outlier: 4.384A pdb=" N ASP C 228 " --> pdb=" O PHE C 201 " (cutoff:3.500A) removed outlier: 6.522A pdb=" N PHE C 201 " --> pdb=" O ASP C 228 " (cutoff:3.500A) removed outlier: 4.080A pdb=" N TYR C 204 " --> pdb=" O VAL C 193 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N LYS C 206 " --> pdb=" O GLU C 191 " (cutoff:3.500A) Processing sheet with id=AE2, first strand: chain 'C' and resid 48 through 51 removed outlier: 6.399A pdb=" N LEU C 276 " --> pdb=" O ALA C 288 " (cutoff:3.500A) removed outlier: 4.347A pdb=" N ALA C 288 " --> pdb=" O LEU C 276 " (cutoff:3.500A) removed outlier: 6.961A pdb=" N LYS C 278 " --> pdb=" O THR C 286 " (cutoff:3.500A) Processing sheet with id=AE3, first strand: chain 'C' and resid 54 through 55 Processing sheet with id=AE4, first strand: chain 'C' and resid 104 through 107 removed outlier: 3.770A pdb=" N GLY C 107 " --> pdb=" O ARG C 237 " (cutoff:3.500A) Processing sheet with id=AE5, first strand: chain 'C' and resid 120 through 121 removed outlier: 3.503A pdb=" N LYS C 129 " --> pdb=" O VAL C 120 " (cutoff:3.500A) Processing sheet with id=AE6, first strand: chain 'C' and resid 311 through 319 removed outlier: 7.301A pdb=" N VAL C 595 " --> pdb=" O THR C 315 " (cutoff:3.500A) removed outlier: 5.030A pdb=" N ASN C 317 " --> pdb=" O GLY C 593 " (cutoff:3.500A) removed outlier: 7.006A pdb=" N GLY C 593 " --> pdb=" O ASN C 317 " (cutoff:3.500A) removed outlier: 4.015A pdb=" N GLY C 594 " --> pdb=" O GLN C 613 " (cutoff:3.500A) Processing sheet with id=AE7, first strand: chain 'C' and resid 354 through 358 removed outlier: 3.850A pdb=" N ASN C 354 " --> pdb=" O SER C 399 " (cutoff:3.500A) removed outlier: 3.581A pdb=" N SER C 399 " --> pdb=" O ASN C 354 " (cutoff:3.500A) removed outlier: 3.715A pdb=" N LYS C 378 " --> pdb=" O VAL C 433 " (cutoff:3.500A) Processing sheet with id=AE8, first strand: chain 'C' and resid 452 through 454 Processing sheet with id=AE9, first strand: chain 'C' and resid 473 through 474 removed outlier: 3.655A pdb=" N TYR C 489 " --> pdb=" O TYR C 473 " (cutoff:3.500A) Processing sheet with id=AF1, first strand: chain 'C' and resid 539 through 540 removed outlier: 3.507A pdb=" N VAL C 539 " --> pdb=" O GLY C 550 " (cutoff:3.500A) Processing sheet with id=AF2, first strand: chain 'C' and resid 654 through 660 removed outlier: 6.011A pdb=" N GLU C 654 " --> pdb=" O ALA C 694 " (cutoff:3.500A) removed outlier: 8.474A pdb=" N THR C 696 " --> pdb=" O GLU C 654 " (cutoff:3.500A) removed outlier: 8.603A pdb=" N VAL C 656 " --> pdb=" O THR C 696 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N SER C 691 " --> pdb=" O GLN C 675 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N GLN C 675 " --> pdb=" O SER C 691 " (cutoff:3.500A) Processing sheet with id=AF3, first strand: chain 'C' and resid 711 through 713 removed outlier: 3.587A pdb=" N THR C1076 " --> pdb=" O SER C1097 " (cutoff:3.500A) Processing sheet with id=AF4, first strand: chain 'C' and resid 718 through 722 removed outlier: 3.515A pdb=" N SER C 721 " --> pdb=" O THR C1066 " (cutoff:3.500A) Processing sheet with id=AF5, first strand: chain 'C' and resid 718 through 722 removed outlier: 3.515A pdb=" N SER C 721 " --> pdb=" O THR C1066 " (cutoff:3.500A) removed outlier: 3.613A pdb=" N GLY C1059 " --> pdb=" O ALA C1056 " (cutoff:3.500A) removed outlier: 6.118A pdb=" N TYR C1067 " --> pdb=" O HIS C1048 " (cutoff:3.500A) removed outlier: 5.819A pdb=" N HIS C1048 " --> pdb=" O TYR C1067 " (cutoff:3.500A) Processing sheet with id=AF6, first strand: chain 'C' and resid 733 through 736 removed outlier: 4.655A pdb=" N LYS C 733 " --> pdb=" O LEU C 861 " (cutoff:3.500A) Processing sheet with id=AF7, first strand: chain 'C' and resid 1120 through 1122 889 hydrogen bonds defined for protein. 2481 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 0 hydrogen bonds 0 hydrogen bond angles 0 basepair planarities 0 basepair parallelities 0 stacking parallelities Total time for adding SS restraints: 5.37 Time building geometry restraints manager: 2.71 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 0.98 - 1.21: 1 1.21 - 1.44: 11034 1.44 - 1.67: 14201 1.67 - 1.91: 141 1.91 - 2.14: 1 Bond restraints: 25378 Sorted by residual: bond pdb=" N PRO A 322 " pdb=" CD PRO A 322 " ideal model delta sigma weight residual 1.473 2.140 -0.667 1.40e-02 5.10e+03 2.27e+03 bond pdb=" CB PRO A 57 " pdb=" CG PRO A 57 " ideal model delta sigma weight residual 1.492 0.975 0.517 5.00e-02 4.00e+02 1.07e+02 bond pdb=" CG PRO A 57 " pdb=" CD PRO A 57 " ideal model delta sigma weight residual 1.503 1.269 0.234 3.40e-02 8.65e+02 4.73e+01 bond pdb=" C GLN B 173 " pdb=" N PRO B 174 " ideal model delta sigma weight residual 1.332 1.399 -0.068 1.34e-02 5.57e+03 2.54e+01 bond pdb=" C1 NAG L 2 " pdb=" O5 NAG L 2 " ideal model delta sigma weight residual 1.406 1.504 -0.098 2.00e-02 2.50e+03 2.42e+01 ... (remaining 25373 not shown) Histogram of bond angle deviations from ideal: 0.00 - 14.77: 34515 14.77 - 29.55: 2 29.55 - 44.32: 2 44.32 - 59.09: 0 59.09 - 73.87: 1 Bond angle restraints: 34520 Sorted by residual: angle pdb=" CB PRO A 57 " pdb=" CG PRO A 57 " pdb=" CD PRO A 57 " ideal model delta sigma weight residual 106.10 179.97 -73.87 3.20e+00 9.77e-02 5.33e+02 angle pdb=" CA PRO A 322 " pdb=" N PRO A 322 " pdb=" CD PRO A 322 " ideal model delta sigma weight residual 112.00 79.76 32.24 1.40e+00 5.10e-01 5.30e+02 angle pdb=" N PRO A 57 " pdb=" CD PRO A 57 " pdb=" CG PRO A 57 " ideal model delta sigma weight residual 103.20 74.82 28.38 1.50e+00 4.44e-01 3.58e+02 angle pdb=" CA PRO A 57 " pdb=" CB PRO A 57 " pdb=" CG PRO A 57 " ideal model delta sigma weight residual 104.50 72.49 32.01 1.90e+00 2.77e-01 2.84e+02 angle pdb=" N PRO A 322 " pdb=" CD PRO A 322 " pdb=" CG PRO A 322 " ideal model delta sigma weight residual 103.20 79.48 23.72 1.50e+00 4.44e-01 2.50e+02 ... (remaining 34515 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.94: 14172 17.94 - 35.88: 1250 35.88 - 53.82: 237 53.82 - 71.77: 50 71.77 - 89.71: 26 Dihedral angle restraints: 15735 sinusoidal: 6693 harmonic: 9042 Sorted by residual: dihedral pdb=" CA CYS B 617 " pdb=" C CYS B 617 " pdb=" N THR B 618 " pdb=" CA THR B 618 " ideal model delta harmonic sigma weight residual 180.00 136.08 43.92 0 5.00e+00 4.00e-02 7.72e+01 dihedral pdb=" CB CYS B 617 " pdb=" SG CYS B 617 " pdb=" SG CYS B 649 " pdb=" CB CYS B 649 " ideal model delta sinusoidal sigma weight residual 93.00 150.49 -57.49 1 1.00e+01 1.00e-02 4.44e+01 dihedral pdb=" CA GLN B 173 " pdb=" C GLN B 173 " pdb=" N PRO B 174 " pdb=" CA PRO B 174 " ideal model delta harmonic sigma weight residual 180.00 -148.93 -31.07 0 5.00e+00 4.00e-02 3.86e+01 ... (remaining 15732 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.075: 3435 0.075 - 0.151: 576 0.151 - 0.226: 44 0.226 - 0.301: 6 0.301 - 0.376: 5 Chirality restraints: 4066 Sorted by residual: chirality pdb=" C2 NAG J 2 " pdb=" C1 NAG J 2 " pdb=" C3 NAG J 2 " pdb=" N2 NAG J 2 " both_signs ideal model delta sigma weight residual False -2.49 -2.12 -0.38 2.00e-01 2.50e+01 3.54e+00 chirality pdb=" CB VAL B 130 " pdb=" CA VAL B 130 " pdb=" CG1 VAL B 130 " pdb=" CG2 VAL B 130 " both_signs ideal model delta sigma weight residual False -2.63 -2.26 -0.37 2.00e-01 2.50e+01 3.46e+00 chirality pdb=" C1 NAG C1304 " pdb=" ND2 ASN C 616 " pdb=" C2 NAG C1304 " pdb=" O5 NAG C1304 " both_signs ideal model delta sigma weight residual False -2.40 -2.06 -0.34 2.00e-01 2.50e+01 2.89e+00 ... (remaining 4063 not shown) Planarity restraints: 4438 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CB ASN B 331 " 0.172 2.00e-02 2.50e+03 1.99e-01 4.96e+02 pdb=" CG ASN B 331 " -0.064 2.00e-02 2.50e+03 pdb=" OD1 ASN B 331 " -0.010 2.00e-02 2.50e+03 pdb=" ND2 ASN B 331 " -0.332 2.00e-02 2.50e+03 pdb=" C1 NAG B1302 " 0.234 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C GLN A 321 " -0.196 5.00e-02 4.00e+02 2.29e-01 8.42e+01 pdb=" N PRO A 322 " 0.389 5.00e-02 4.00e+02 pdb=" CA PRO A 322 " -0.125 5.00e-02 4.00e+02 pdb=" CD PRO A 322 " -0.068 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C LEU A 56 " 0.089 5.00e-02 4.00e+02 1.25e-01 2.52e+01 pdb=" N PRO A 57 " -0.217 5.00e-02 4.00e+02 pdb=" CA PRO A 57 " 0.062 5.00e-02 4.00e+02 pdb=" CD PRO A 57 " 0.066 5.00e-02 4.00e+02 ... (remaining 4435 not shown) Histogram of nonbonded interaction distances: 1.97 - 2.56: 127 2.56 - 3.14: 17649 3.14 - 3.73: 35842 3.73 - 4.31: 50573 4.31 - 4.90: 86105 Nonbonded interactions: 190296 Sorted by model distance: nonbonded pdb=" CD PRO A 57 " pdb=" OE1 GLN A 271 " model vdw 1.974 3.440 nonbonded pdb=" O ASN B 331 " pdb=" OD1 ASN B 331 " model vdw 2.198 3.040 nonbonded pdb=" OH TYR C 37 " pdb=" OD2 ASP C 53 " model vdw 2.270 3.040 nonbonded pdb=" O GLY C 880 " pdb=" OG SER C 884 " model vdw 2.285 3.040 nonbonded pdb=" OH TYR A 756 " pdb=" OD1 ASP A 994 " model vdw 2.295 3.040 ... (remaining 190291 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Time spend for trying shortcut: 0.00 Found NCS groups: ncs_group { reference = (chain 'A' and resid 16 through 1308) selection = (chain 'B' and resid 16 through 1308) selection = chain 'C' } ncs_group { reference = chain 'D' selection = chain 'E' selection = chain 'F' selection = chain 'G' selection = chain 'H' selection = chain 'I' selection = chain 'J' selection = chain 'K' selection = chain 'L' } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as individual isotropic Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 3.070 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.010 Extract box with map and model: 0.300 Check model and map are aligned: 0.060 Set scattering table: 0.050 Process input model: 23.410 Find NCS groups from input model: 0.590 Set up NCS constraints: 0.060 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:1.400 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 28.950 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7518 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 : 0.008 0.667 25461 Z= 0.432 Angle : 0.975 73.868 34730 Z= 0.486 Chirality : 0.054 0.376 4066 Planarity : 0.007 0.229 4403 Dihedral : 14.106 89.706 9798 Min Nonbonded Distance : 1.974 Molprobity Statistics. All-atom Clashscore : 3.26 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.29 % Favored : 94.71 % Rotamer: Outliers : 0.00 % Allowed : 0.04 % Favored : 99.96 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.65 % Twisted General : 0.07 % 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 aren not related in a simple way. whole: -1.63 (0.14), residues: 3063 helix: -0.46 (0.17), residues: 700 sheet: 0.10 (0.22), residues: 581 loop : -1.82 (0.13), residues: 1782 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.014 0.000 ARG A 646 TYR 0.025 0.001 TYR C 170 PHE 0.046 0.002 PHE C 175 TRP 0.011 0.001 TRP A 886 HIS 0.010 0.001 HIS C 207 Details of bonding type rmsd covalent geometry : bond 0.00734 (25378) covalent geometry : angle 0.93312 (34520) SS BOND : bond 0.09573 ( 39) SS BOND : angle 3.02324 ( 78) hydrogen bonds : bond 0.20277 ( 882) hydrogen bonds : angle 7.69484 ( 2481) link_BETA1-4 : bond 0.01945 ( 9) link_BETA1-4 : angle 4.75308 ( 27) link_NAG-ASN : bond 0.01864 ( 35) link_NAG-ASN : angle 3.92414 ( 105) *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6126 Ramachandran restraints generated. 3063 Oldfield, 0 Emsley, 3063 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6126 Ramachandran restraints generated. 3063 Oldfield, 0 Emsley, 3063 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 177 residues out of total 2700 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 177 time to evaluate : 0.880 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 177 MET cc_start: 0.1459 (tpt) cc_final: 0.1240 (tmm) REVERT: B 207 HIS cc_start: 0.6543 (t70) cc_final: 0.6321 (t-90) REVERT: B 564 GLN cc_start: 0.8228 (mm110) cc_final: 0.7960 (mm110) REVERT: B 675 GLN cc_start: 0.6998 (pp30) cc_final: 0.6772 (pp30) REVERT: C 241 LEU cc_start: 0.7666 (pp) cc_final: 0.7337 (mt) REVERT: C 950 ASP cc_start: 0.8178 (m-30) cc_final: 0.7931 (m-30) outliers start: 0 outliers final: 0 residues processed: 177 average time/residue: 0.1454 time to fit residues: 43.8014 Evaluate side-chains 150 residues out of total 2700 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 150 time to evaluate : 0.917 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 309 random chunks: chunk 197 optimal weight: 1.9990 chunk 215 optimal weight: 7.9990 chunk 20 optimal weight: 5.9990 chunk 132 optimal weight: 5.9990 chunk 261 optimal weight: 0.6980 chunk 248 optimal weight: 20.0000 chunk 207 optimal weight: 4.9990 chunk 155 optimal weight: 4.9990 chunk 244 optimal weight: 0.6980 chunk 183 optimal weight: 3.9990 chunk 298 optimal weight: 0.8980 overall best weight: 1.6584 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A1101 HIS B 218 GLN ** B 955 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 188 ASN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4288 r_free = 0.4288 target = 0.204646 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 50)----------------| | r_work = 0.3388 r_free = 0.3388 target = 0.122482 restraints weight = 29435.127| |-----------------------------------------------------------------------------| r_work (start): 0.3348 rms_B_bonded: 3.22 r_work: 0.3184 rms_B_bonded: 3.27 restraints_weight: 0.5000 r_work (final): 0.3184 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7714 moved from start: 0.0975 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.074 25461 Z= 0.176 Angle : 0.607 17.805 34730 Z= 0.308 Chirality : 0.047 0.345 4066 Planarity : 0.005 0.086 4403 Dihedral : 6.613 59.643 4248 Min Nonbonded Distance : 2.417 Molprobity Statistics. All-atom Clashscore : 3.42 Ramachandran Plot: Outliers : 0.03 % Allowed : 4.83 % Favored : 95.14 % Rotamer: Outliers : 0.52 % Allowed : 5.30 % Favored : 94.19 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.65 % Twisted General : 0.03 % 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 aren not related in a simple way. whole: -1.09 (0.14), residues: 3063 helix: 0.92 (0.20), residues: 684 sheet: -0.10 (0.21), residues: 634 loop : -1.71 (0.13), residues: 1745 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.003 0.000 ARG A 357 TYR 0.017 0.001 TYR A1067 PHE 0.021 0.001 PHE C 643 TRP 0.010 0.001 TRP B 436 HIS 0.004 0.001 HIS B1064 Details of bonding type rmsd covalent geometry : bond 0.00425 (25378) covalent geometry : angle 0.58318 (34520) SS BOND : bond 0.00365 ( 39) SS BOND : angle 1.24547 ( 78) hydrogen bonds : bond 0.06021 ( 882) hydrogen bonds : angle 5.53043 ( 2481) link_BETA1-4 : bond 0.01393 ( 9) link_BETA1-4 : angle 3.62540 ( 27) link_NAG-ASN : bond 0.00465 ( 35) link_NAG-ASN : angle 2.33607 ( 105) *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6126 Ramachandran restraints generated. 3063 Oldfield, 0 Emsley, 3063 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6126 Ramachandran restraints generated. 3063 Oldfield, 0 Emsley, 3063 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 194 residues out of total 2700 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 14 poor density : 180 time to evaluate : 0.936 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 57 PRO cc_start: 0.7399 (Cg_exo) cc_final: 0.7185 (Cg_exo) REVERT: A 177 MET cc_start: 0.1335 (tpt) cc_final: 0.1070 (tmm) REVERT: A 334 ASN cc_start: 0.7066 (m-40) cc_final: 0.6426 (p0) REVERT: A 357 ARG cc_start: 0.7221 (tpp80) cc_final: 0.6775 (mmm160) REVERT: A 537 LYS cc_start: 0.7082 (mtpp) cc_final: 0.6665 (mmtt) REVERT: B 64 TRP cc_start: 0.7834 (t60) cc_final: 0.7368 (t60) REVERT: B 131 CYS cc_start: 0.6961 (t) cc_final: 0.5824 (m) REVERT: B 675 GLN cc_start: 0.7318 (pp30) cc_final: 0.6940 (pp30) REVERT: C 52 GLN cc_start: 0.7750 (tm-30) cc_final: 0.7077 (tm-30) REVERT: C 188 ASN cc_start: 0.8006 (OUTLIER) cc_final: 0.7436 (t0) outliers start: 14 outliers final: 10 residues processed: 185 average time/residue: 0.1516 time to fit residues: 47.2546 Evaluate side-chains 179 residues out of total 2700 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 11 poor density : 168 time to evaluate : 0.929 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 1050 MET Chi-restraints excluded: chain A residue 1101 HIS Chi-restraints excluded: chain B residue 120 VAL Chi-restraints excluded: chain B residue 228 ASP Chi-restraints excluded: chain B residue 395 VAL Chi-restraints excluded: chain B residue 619 GLU Chi-restraints excluded: chain C residue 48 LEU Chi-restraints excluded: chain C residue 188 ASN Chi-restraints excluded: chain C residue 229 LEU Chi-restraints excluded: chain C residue 312 ILE Chi-restraints excluded: chain C residue 957 GLN Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 309 random chunks: chunk 83 optimal weight: 0.9980 chunk 34 optimal weight: 0.9990 chunk 32 optimal weight: 10.0000 chunk 303 optimal weight: 0.8980 chunk 171 optimal weight: 2.9990 chunk 237 optimal weight: 7.9990 chunk 2 optimal weight: 8.9990 chunk 260 optimal weight: 4.9990 chunk 149 optimal weight: 3.9990 chunk 307 optimal weight: 0.9990 chunk 271 optimal weight: 2.9990 overall best weight: 1.3786 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A1101 HIS A1135 ASN ** B 955 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 115 GLN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4283 r_free = 0.4283 target = 0.204078 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 46)----------------| | r_work = 0.3402 r_free = 0.3402 target = 0.122622 restraints weight = 29366.341| |-----------------------------------------------------------------------------| r_work (start): 0.3367 rms_B_bonded: 3.09 r_work: 0.3176 rms_B_bonded: 3.32 restraints_weight: 0.5000 r_work (final): 0.3176 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7714 moved from start: 0.1262 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.041 25461 Z= 0.151 Angle : 0.557 17.660 34730 Z= 0.282 Chirality : 0.045 0.343 4066 Planarity : 0.004 0.050 4403 Dihedral : 6.176 58.532 4248 Min Nonbonded Distance : 2.426 Molprobity Statistics. All-atom Clashscore : 3.70 Ramachandran Plot: Outliers : 0.03 % Allowed : 4.37 % Favored : 95.59 % Rotamer: Outliers : 0.70 % Allowed : 7.93 % Favored : 91.37 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.65 % Twisted General : 0.03 % 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 aren not related in a simple way. whole: -0.90 (0.15), residues: 3063 helix: 1.34 (0.20), residues: 692 sheet: -0.29 (0.20), residues: 669 loop : -1.61 (0.14), residues: 1702 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.003 0.000 ARG B 328 TYR 0.017 0.001 TYR A1067 PHE 0.023 0.001 PHE C 106 TRP 0.009 0.001 TRP B 436 HIS 0.012 0.001 HIS A1101 Details of bonding type rmsd covalent geometry : bond 0.00360 (25378) covalent geometry : angle 0.53387 (34520) SS BOND : bond 0.00351 ( 39) SS BOND : angle 1.09945 ( 78) hydrogen bonds : bond 0.05327 ( 882) hydrogen bonds : angle 5.10904 ( 2481) link_BETA1-4 : bond 0.01407 ( 9) link_BETA1-4 : angle 3.57657 ( 27) link_NAG-ASN : bond 0.00441 ( 35) link_NAG-ASN : angle 2.13815 ( 105) *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6126 Ramachandran restraints generated. 3063 Oldfield, 0 Emsley, 3063 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6126 Ramachandran restraints generated. 3063 Oldfield, 0 Emsley, 3063 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 189 residues out of total 2700 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 19 poor density : 170 time to evaluate : 0.947 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 177 MET cc_start: 0.1452 (tpt) cc_final: 0.1153 (tmm) REVERT: A 334 ASN cc_start: 0.7112 (m-40) cc_final: 0.6689 (p0) REVERT: A 537 LYS cc_start: 0.7058 (mtpp) cc_final: 0.6701 (mmtt) REVERT: B 64 TRP cc_start: 0.7913 (t60) cc_final: 0.7617 (t60) REVERT: B 675 GLN cc_start: 0.7342 (pp30) cc_final: 0.7006 (pp30) REVERT: C 52 GLN cc_start: 0.7973 (tm-30) cc_final: 0.7090 (tm-30) REVERT: C 950 ASP cc_start: 0.8589 (m-30) cc_final: 0.8207 (m-30) outliers start: 19 outliers final: 14 residues processed: 182 average time/residue: 0.1504 time to fit residues: 46.5646 Evaluate side-chains 170 residues out of total 2700 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 14 poor density : 156 time to evaluate : 0.740 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 308 VAL Chi-restraints excluded: chain A residue 747 THR Chi-restraints excluded: chain A residue 878 LEU Chi-restraints excluded: chain A residue 1101 HIS Chi-restraints excluded: chain B residue 120 VAL Chi-restraints excluded: chain B residue 228 ASP Chi-restraints excluded: chain B residue 619 GLU Chi-restraints excluded: chain B residue 754 LEU Chi-restraints excluded: chain B residue 878 LEU Chi-restraints excluded: chain C residue 48 LEU Chi-restraints excluded: chain C residue 62 VAL Chi-restraints excluded: chain C residue 229 LEU Chi-restraints excluded: chain C residue 312 ILE Chi-restraints excluded: chain C residue 957 GLN Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 309 random chunks: chunk 281 optimal weight: 0.9990 chunk 213 optimal weight: 7.9990 chunk 277 optimal weight: 0.8980 chunk 201 optimal weight: 3.9990 chunk 37 optimal weight: 10.0000 chunk 167 optimal weight: 3.9990 chunk 38 optimal weight: 6.9990 chunk 33 optimal weight: 4.9990 chunk 99 optimal weight: 3.9990 chunk 219 optimal weight: 6.9990 chunk 95 optimal weight: 0.9980 overall best weight: 2.1786 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 81 ASN B 564 GLN ** B 955 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4249 r_free = 0.4249 target = 0.201123 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 42)----------------| | r_work = 0.3379 r_free = 0.3379 target = 0.121844 restraints weight = 28903.248| |-----------------------------------------------------------------------------| r_work (start): 0.3345 rms_B_bonded: 3.26 r_work: 0.3093 rms_B_bonded: 3.63 restraints_weight: 0.5000 r_work (final): 0.3093 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7778 moved from start: 0.1680 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.045 25461 Z= 0.217 Angle : 0.607 17.654 34730 Z= 0.306 Chirality : 0.047 0.355 4066 Planarity : 0.004 0.049 4403 Dihedral : 6.199 59.654 4248 Min Nonbonded Distance : 2.417 Molprobity Statistics. All-atom Clashscore : 4.17 Ramachandran Plot: Outliers : 0.03 % Allowed : 5.32 % Favored : 94.65 % Rotamer: Outliers : 1.44 % Allowed : 9.52 % Favored : 89.04 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.03 % 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 aren not related in a simple way. whole: -0.98 (0.15), residues: 3063 helix: 1.30 (0.20), residues: 692 sheet: -0.32 (0.20), residues: 639 loop : -1.67 (0.14), residues: 1732 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.003 0.000 ARG B 102 TYR 0.018 0.001 TYR A1067 PHE 0.021 0.002 PHE C 906 TRP 0.013 0.002 TRP A1102 HIS 0.018 0.001 HIS A1101 Details of bonding type rmsd covalent geometry : bond 0.00542 (25378) covalent geometry : angle 0.58501 (34520) SS BOND : bond 0.00432 ( 39) SS BOND : angle 1.29546 ( 78) hydrogen bonds : bond 0.05988 ( 882) hydrogen bonds : angle 5.07512 ( 2481) link_BETA1-4 : bond 0.01336 ( 9) link_BETA1-4 : angle 3.58658 ( 27) link_NAG-ASN : bond 0.00471 ( 35) link_NAG-ASN : angle 2.21482 ( 105) *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6126 Ramachandran restraints generated. 3063 Oldfield, 0 Emsley, 3063 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6126 Ramachandran restraints generated. 3063 Oldfield, 0 Emsley, 3063 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 210 residues out of total 2700 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 39 poor density : 171 time to evaluate : 0.966 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 177 MET cc_start: 0.1175 (tpt) cc_final: 0.0861 (tmm) REVERT: A 334 ASN cc_start: 0.7125 (OUTLIER) cc_final: 0.6699 (p0) REVERT: A 537 LYS cc_start: 0.7182 (mtpp) cc_final: 0.6908 (mmtt) REVERT: A 693 ILE cc_start: 0.8704 (OUTLIER) cc_final: 0.8264 (pt) REVERT: B 675 GLN cc_start: 0.7175 (pp30) cc_final: 0.6914 (pp30) REVERT: C 52 GLN cc_start: 0.8161 (tm-30) cc_final: 0.7234 (tm-30) REVERT: C 129 LYS cc_start: 0.6394 (tptp) cc_final: 0.6155 (tptt) REVERT: C 207 HIS cc_start: 0.8052 (OUTLIER) cc_final: 0.7732 (t70) REVERT: C 950 ASP cc_start: 0.8649 (m-30) cc_final: 0.8326 (m-30) outliers start: 39 outliers final: 29 residues processed: 199 average time/residue: 0.1549 time to fit residues: 52.1303 Evaluate side-chains 194 residues out of total 2700 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 32 poor density : 162 time to evaluate : 0.948 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 308 VAL Chi-restraints excluded: chain A residue 334 ASN Chi-restraints excluded: chain A residue 572 THR Chi-restraints excluded: chain A residue 620 VAL Chi-restraints excluded: chain A residue 693 ILE Chi-restraints excluded: chain A residue 705 VAL Chi-restraints excluded: chain A residue 747 THR Chi-restraints excluded: chain A residue 878 LEU Chi-restraints excluded: chain A residue 1050 MET Chi-restraints excluded: chain A residue 1081 ILE Chi-restraints excluded: chain B residue 81 ASN Chi-restraints excluded: chain B residue 120 VAL Chi-restraints excluded: chain B residue 228 ASP Chi-restraints excluded: chain B residue 395 VAL Chi-restraints excluded: chain B residue 524 VAL Chi-restraints excluded: chain B residue 619 GLU Chi-restraints excluded: chain B residue 754 LEU Chi-restraints excluded: chain B residue 878 LEU Chi-restraints excluded: chain B residue 912 THR Chi-restraints excluded: chain C residue 48 LEU Chi-restraints excluded: chain C residue 62 VAL Chi-restraints excluded: chain C residue 207 HIS Chi-restraints excluded: chain C residue 229 LEU Chi-restraints excluded: chain C residue 236 THR Chi-restraints excluded: chain C residue 312 ILE Chi-restraints excluded: chain C residue 538 CYS Chi-restraints excluded: chain C residue 559 PHE Chi-restraints excluded: chain C residue 649 CYS Chi-restraints excluded: chain C residue 696 THR Chi-restraints excluded: chain C residue 931 ILE Chi-restraints excluded: chain C residue 957 GLN Chi-restraints excluded: chain C residue 1081 ILE Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 309 random chunks: chunk 124 optimal weight: 0.8980 chunk 29 optimal weight: 9.9990 chunk 272 optimal weight: 0.6980 chunk 308 optimal weight: 0.0470 chunk 251 optimal weight: 9.9990 chunk 64 optimal weight: 1.9990 chunk 154 optimal weight: 0.7980 chunk 293 optimal weight: 5.9990 chunk 120 optimal weight: 10.0000 chunk 169 optimal weight: 1.9990 chunk 115 optimal weight: 2.9990 overall best weight: 0.8880 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 188 ASN B 334 ASN B 613 GLN ** B 955 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 = 0.4271 r_free = 0.4271 target = 0.203631 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 70)----------------| | r_work = 0.3390 r_free = 0.3390 target = 0.121531 restraints weight = 28698.147| |-----------------------------------------------------------------------------| r_work (start): 0.3349 rms_B_bonded: 2.66 r_work: 0.3205 rms_B_bonded: 2.95 restraints_weight: 0.5000 r_work: 0.3043 rms_B_bonded: 4.63 restraints_weight: 0.2500 r_work (final): 0.3043 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7729 moved from start: 0.1701 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.044 25461 Z= 0.121 Angle : 0.539 17.234 34730 Z= 0.271 Chirality : 0.045 0.345 4066 Planarity : 0.004 0.051 4403 Dihedral : 5.917 58.363 4248 Min Nonbonded Distance : 2.435 Molprobity Statistics. All-atom Clashscore : 4.01 Ramachandran Plot: Outliers : 0.03 % Allowed : 4.37 % Favored : 95.59 % Rotamer: Outliers : 1.15 % Allowed : 10.93 % Favored : 87.93 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.03 % 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 aren not related in a simple way. whole: -0.77 (0.15), residues: 3063 helix: 1.65 (0.20), residues: 692 sheet: -0.31 (0.20), residues: 665 loop : -1.59 (0.14), residues: 1706 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.005 0.000 ARG B 357 TYR 0.016 0.001 TYR A1067 PHE 0.022 0.001 PHE C 168 TRP 0.009 0.001 TRP B 436 HIS 0.002 0.001 HIS B1064 Details of bonding type rmsd covalent geometry : bond 0.00280 (25378) covalent geometry : angle 0.51452 (34520) SS BOND : bond 0.00340 ( 39) SS BOND : angle 1.47102 ( 78) hydrogen bonds : bond 0.04876 ( 882) hydrogen bonds : angle 4.81386 ( 2481) link_BETA1-4 : bond 0.01355 ( 9) link_BETA1-4 : angle 3.48658 ( 27) link_NAG-ASN : bond 0.00427 ( 35) link_NAG-ASN : angle 2.04241 ( 105) *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6126 Ramachandran restraints generated. 3063 Oldfield, 0 Emsley, 3063 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6126 Ramachandran restraints generated. 3063 Oldfield, 0 Emsley, 3063 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 202 residues out of total 2700 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 31 poor density : 171 time to evaluate : 0.934 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 177 MET cc_start: 0.1625 (tpt) cc_final: 0.1266 (tmm) REVERT: A 693 ILE cc_start: 0.8693 (tp) cc_final: 0.8347 (pt) REVERT: B 675 GLN cc_start: 0.7037 (pp30) cc_final: 0.6781 (pp30) REVERT: C 52 GLN cc_start: 0.8260 (tm-30) cc_final: 0.7272 (tm-30) REVERT: C 950 ASP cc_start: 0.8697 (m-30) cc_final: 0.8321 (m-30) outliers start: 31 outliers final: 21 residues processed: 193 average time/residue: 0.1560 time to fit residues: 50.8094 Evaluate side-chains 184 residues out of total 2700 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 21 poor density : 163 time to evaluate : 0.904 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 308 VAL Chi-restraints excluded: chain A residue 620 VAL Chi-restraints excluded: chain A residue 747 THR Chi-restraints excluded: chain A residue 1050 MET Chi-restraints excluded: chain A residue 1081 ILE Chi-restraints excluded: chain B residue 120 VAL Chi-restraints excluded: chain B residue 395 VAL Chi-restraints excluded: chain B residue 430 THR Chi-restraints excluded: chain B residue 619 GLU Chi-restraints excluded: chain B residue 705 VAL Chi-restraints excluded: chain B residue 754 LEU Chi-restraints excluded: chain B residue 878 LEU Chi-restraints excluded: chain C residue 62 VAL Chi-restraints excluded: chain C residue 208 THR Chi-restraints excluded: chain C residue 229 LEU Chi-restraints excluded: chain C residue 312 ILE Chi-restraints excluded: chain C residue 538 CYS Chi-restraints excluded: chain C residue 559 PHE Chi-restraints excluded: chain C residue 585 LEU Chi-restraints excluded: chain C residue 696 THR Chi-restraints excluded: chain C residue 1050 MET Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 309 random chunks: chunk 124 optimal weight: 0.9980 chunk 254 optimal weight: 10.0000 chunk 137 optimal weight: 0.7980 chunk 73 optimal weight: 9.9990 chunk 237 optimal weight: 20.0000 chunk 224 optimal weight: 3.9990 chunk 222 optimal weight: 7.9990 chunk 72 optimal weight: 2.9990 chunk 122 optimal weight: 4.9990 chunk 45 optimal weight: 9.9990 chunk 83 optimal weight: 0.6980 overall best weight: 1.8984 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 81 ASN ** B 955 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 30 ASN C 87 ASN C 218 GLN Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4245 r_free = 0.4245 target = 0.200819 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 38)----------------| | r_work = 0.3370 r_free = 0.3370 target = 0.121458 restraints weight = 28958.284| |-----------------------------------------------------------------------------| r_work (start): 0.3315 rms_B_bonded: 3.32 r_work: 0.3077 rms_B_bonded: 3.58 restraints_weight: 0.5000 r_work (final): 0.3077 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7765 moved from start: 0.1976 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.061 25461 Z= 0.191 Angle : 0.587 17.355 34730 Z= 0.295 Chirality : 0.047 0.340 4066 Planarity : 0.004 0.049 4403 Dihedral : 6.023 59.483 4248 Min Nonbonded Distance : 2.423 Molprobity Statistics. All-atom Clashscore : 4.35 Ramachandran Plot: Outliers : 0.03 % Allowed : 5.58 % Favored : 94.38 % Rotamer: Outliers : 1.59 % Allowed : 11.63 % Favored : 86.78 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.03 % 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 aren not related in a simple way. whole: -0.91 (0.15), residues: 3063 helix: 1.40 (0.20), residues: 708 sheet: -0.41 (0.20), residues: 655 loop : -1.62 (0.14), residues: 1700 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.005 0.000 ARG B 357 TYR 0.016 0.001 TYR A 904 PHE 0.015 0.001 PHE C 86 TRP 0.008 0.001 TRP A 886 HIS 0.007 0.001 HIS C1064 Details of bonding type rmsd covalent geometry : bond 0.00472 (25378) covalent geometry : angle 0.56381 (34520) SS BOND : bond 0.00395 ( 39) SS BOND : angle 1.48119 ( 78) hydrogen bonds : bond 0.05701 ( 882) hydrogen bonds : angle 4.89645 ( 2481) link_BETA1-4 : bond 0.01336 ( 9) link_BETA1-4 : angle 3.52440 ( 27) link_NAG-ASN : bond 0.00434 ( 35) link_NAG-ASN : angle 2.13167 ( 105) *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6126 Ramachandran restraints generated. 3063 Oldfield, 0 Emsley, 3063 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6126 Ramachandran restraints generated. 3063 Oldfield, 0 Emsley, 3063 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 206 residues out of total 2700 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 43 poor density : 163 time to evaluate : 0.978 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 177 MET cc_start: 0.1332 (tpt) cc_final: 0.0851 (tmm) REVERT: A 693 ILE cc_start: 0.8633 (OUTLIER) cc_final: 0.8313 (pt) REVERT: A 763 LEU cc_start: 0.7873 (OUTLIER) cc_final: 0.7626 (mt) REVERT: B 64 TRP cc_start: 0.8004 (t60) cc_final: 0.7740 (t60) REVERT: B 675 GLN cc_start: 0.7214 (pp30) cc_final: 0.6891 (pp30) REVERT: C 111 ASP cc_start: 0.5234 (t70) cc_final: 0.4740 (t0) REVERT: C 129 LYS cc_start: 0.6312 (tptp) cc_final: 0.6096 (tptt) REVERT: C 188 ASN cc_start: 0.7912 (m-40) cc_final: 0.7410 (m-40) REVERT: C 950 ASP cc_start: 0.8612 (m-30) cc_final: 0.8273 (m-30) outliers start: 43 outliers final: 34 residues processed: 193 average time/residue: 0.1556 time to fit residues: 51.1240 Evaluate side-chains 190 residues out of total 2700 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 36 poor density : 154 time to evaluate : 0.927 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 308 VAL Chi-restraints excluded: chain A residue 334 ASN Chi-restraints excluded: chain A residue 572 THR Chi-restraints excluded: chain A residue 620 VAL Chi-restraints excluded: chain A residue 693 ILE Chi-restraints excluded: chain A residue 696 THR Chi-restraints excluded: chain A residue 705 VAL Chi-restraints excluded: chain A residue 747 THR Chi-restraints excluded: chain A residue 763 LEU Chi-restraints excluded: chain A residue 916 LEU Chi-restraints excluded: chain A residue 1050 MET Chi-restraints excluded: chain A residue 1081 ILE Chi-restraints excluded: chain B residue 81 ASN Chi-restraints excluded: chain B residue 120 VAL Chi-restraints excluded: chain B residue 395 VAL Chi-restraints excluded: chain B residue 430 THR Chi-restraints excluded: chain B residue 524 VAL Chi-restraints excluded: chain B residue 619 GLU Chi-restraints excluded: chain B residue 705 VAL Chi-restraints excluded: chain B residue 754 LEU Chi-restraints excluded: chain B residue 878 LEU Chi-restraints excluded: chain B residue 912 THR Chi-restraints excluded: chain C residue 62 VAL Chi-restraints excluded: chain C residue 207 HIS Chi-restraints excluded: chain C residue 208 THR Chi-restraints excluded: chain C residue 220 PHE Chi-restraints excluded: chain C residue 229 LEU Chi-restraints excluded: chain C residue 312 ILE Chi-restraints excluded: chain C residue 519 HIS Chi-restraints excluded: chain C residue 538 CYS Chi-restraints excluded: chain C residue 585 LEU Chi-restraints excluded: chain C residue 649 CYS Chi-restraints excluded: chain C residue 696 THR Chi-restraints excluded: chain C residue 931 ILE Chi-restraints excluded: chain C residue 957 GLN Chi-restraints excluded: chain C residue 1050 MET Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 309 random chunks: chunk 195 optimal weight: 1.9990 chunk 271 optimal weight: 0.9990 chunk 43 optimal weight: 3.9990 chunk 68 optimal weight: 0.0060 chunk 276 optimal weight: 0.8980 chunk 282 optimal weight: 0.6980 chunk 283 optimal weight: 0.5980 chunk 254 optimal weight: 8.9990 chunk 265 optimal weight: 1.9990 chunk 278 optimal weight: 0.0970 chunk 35 optimal weight: 0.0770 overall best weight: 0.2952 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 804 GLN ** B 955 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 = 0.4291 r_free = 0.4291 target = 0.205494 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 47)----------------| | r_work = 0.3437 r_free = 0.3437 target = 0.126127 restraints weight = 28745.272| |-----------------------------------------------------------------------------| r_work (start): 0.3394 rms_B_bonded: 3.01 r_work: 0.3213 rms_B_bonded: 3.20 restraints_weight: 0.5000 r_work: 0.3051 rms_B_bonded: 5.00 restraints_weight: 0.2500 r_work (final): 0.3051 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7734 moved from start: 0.1950 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.041 25461 Z= 0.097 Angle : 0.523 16.503 34730 Z= 0.262 Chirality : 0.044 0.329 4066 Planarity : 0.004 0.055 4403 Dihedral : 5.656 56.927 4248 Min Nonbonded Distance : 2.444 Molprobity Statistics. All-atom Clashscore : 4.03 Ramachandran Plot: Outliers : 0.03 % Allowed : 3.89 % Favored : 96.08 % Rotamer: Outliers : 1.11 % Allowed : 12.67 % Favored : 86.22 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.07 % 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 aren not related in a simple way. whole: -0.58 (0.15), residues: 3063 helix: 1.94 (0.20), residues: 691 sheet: -0.24 (0.19), residues: 666 loop : -1.51 (0.14), residues: 1706 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.005 0.000 ARG B 357 TYR 0.016 0.001 TYR A1067 PHE 0.027 0.001 PHE B 392 TRP 0.008 0.001 TRP B 436 HIS 0.003 0.000 HIS A1101 Details of bonding type rmsd covalent geometry : bond 0.00204 (25378) covalent geometry : angle 0.50174 (34520) SS BOND : bond 0.00326 ( 39) SS BOND : angle 1.26217 ( 78) hydrogen bonds : bond 0.04170 ( 882) hydrogen bonds : angle 4.56673 ( 2481) link_BETA1-4 : bond 0.01317 ( 9) link_BETA1-4 : angle 3.35052 ( 27) link_NAG-ASN : bond 0.00415 ( 35) link_NAG-ASN : angle 1.90787 ( 105) *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6126 Ramachandran restraints generated. 3063 Oldfield, 0 Emsley, 3063 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6126 Ramachandran restraints generated. 3063 Oldfield, 0 Emsley, 3063 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 197 residues out of total 2700 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 30 poor density : 167 time to evaluate : 1.104 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 177 MET cc_start: 0.1580 (tpt) cc_final: 0.1089 (tmm) REVERT: A 334 ASN cc_start: 0.7157 (m-40) cc_final: 0.6800 (p0) REVERT: A 512 VAL cc_start: 0.7266 (t) cc_final: 0.7051 (m) REVERT: A 693 ILE cc_start: 0.8682 (tp) cc_final: 0.8411 (pt) REVERT: B 64 TRP cc_start: 0.7965 (t60) cc_final: 0.7705 (t60) REVERT: B 177 MET cc_start: 0.2818 (tpt) cc_final: 0.2600 (tpt) REVERT: B 675 GLN cc_start: 0.7083 (pp30) cc_final: 0.6806 (mm-40) REVERT: C 99 ASN cc_start: 0.7485 (t0) cc_final: 0.7243 (p0) REVERT: C 950 ASP cc_start: 0.8732 (m-30) cc_final: 0.8461 (m-30) outliers start: 30 outliers final: 16 residues processed: 193 average time/residue: 0.1476 time to fit residues: 49.7569 Evaluate side-chains 175 residues out of total 2700 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 16 poor density : 159 time to evaluate : 0.980 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 308 VAL Chi-restraints excluded: chain A residue 696 THR Chi-restraints excluded: chain A residue 705 VAL Chi-restraints excluded: chain A residue 916 LEU Chi-restraints excluded: chain B residue 120 VAL Chi-restraints excluded: chain B residue 430 THR Chi-restraints excluded: chain B residue 524 VAL Chi-restraints excluded: chain B residue 705 VAL Chi-restraints excluded: chain C residue 220 PHE Chi-restraints excluded: chain C residue 229 LEU Chi-restraints excluded: chain C residue 312 ILE Chi-restraints excluded: chain C residue 585 LEU Chi-restraints excluded: chain C residue 617 CYS Chi-restraints excluded: chain C residue 649 CYS Chi-restraints excluded: chain C residue 957 GLN Chi-restraints excluded: chain C residue 1050 MET Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 309 random chunks: chunk 199 optimal weight: 4.9990 chunk 293 optimal weight: 4.9990 chunk 167 optimal weight: 0.8980 chunk 91 optimal weight: 2.9990 chunk 27 optimal weight: 9.9990 chunk 203 optimal weight: 0.0570 chunk 49 optimal weight: 0.1980 chunk 53 optimal weight: 0.9990 chunk 301 optimal weight: 1.9990 chunk 227 optimal weight: 1.9990 chunk 14 optimal weight: 1.9990 overall best weight: 0.8302 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 81 ASN ** B 955 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 218 GLN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4274 r_free = 0.4274 target = 0.203861 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 80)----------------| | r_work = 0.3398 r_free = 0.3398 target = 0.122068 restraints weight = 28666.431| |-----------------------------------------------------------------------------| r_work (start): 0.3339 rms_B_bonded: 2.65 r_work: 0.3197 rms_B_bonded: 2.94 restraints_weight: 0.5000 r_work: 0.3037 rms_B_bonded: 4.60 restraints_weight: 0.2500 r_work (final): 0.3037 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7657 moved from start: 0.2036 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.045 25461 Z= 0.114 Angle : 0.520 16.848 34730 Z= 0.260 Chirality : 0.044 0.342 4066 Planarity : 0.004 0.053 4403 Dihedral : 5.551 56.972 4248 Min Nonbonded Distance : 2.477 Molprobity Statistics. All-atom Clashscore : 3.99 Ramachandran Plot: Outliers : 0.03 % Allowed : 4.64 % Favored : 95.33 % Rotamer: Outliers : 1.04 % Allowed : 12.96 % Favored : 86.00 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.07 % 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 aren not related in a simple way. whole: -0.55 (0.15), residues: 3063 helix: 1.94 (0.20), residues: 697 sheet: -0.18 (0.19), residues: 664 loop : -1.50 (0.14), residues: 1702 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.004 0.000 ARG B 357 TYR 0.015 0.001 TYR A1067 PHE 0.015 0.001 PHE C 106 TRP 0.008 0.001 TRP C 436 HIS 0.003 0.001 HIS A1101 Details of bonding type rmsd covalent geometry : bond 0.00265 (25378) covalent geometry : angle 0.49792 (34520) SS BOND : bond 0.00314 ( 39) SS BOND : angle 1.23656 ( 78) hydrogen bonds : bond 0.04452 ( 882) hydrogen bonds : angle 4.54931 ( 2481) link_BETA1-4 : bond 0.01371 ( 9) link_BETA1-4 : angle 3.41054 ( 27) link_NAG-ASN : bond 0.00394 ( 35) link_NAG-ASN : angle 1.94879 ( 105) *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6126 Ramachandran restraints generated. 3063 Oldfield, 0 Emsley, 3063 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6126 Ramachandran restraints generated. 3063 Oldfield, 0 Emsley, 3063 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 188 residues out of total 2700 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 28 poor density : 160 time to evaluate : 1.291 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 177 MET cc_start: 0.1513 (tpt) cc_final: 0.1049 (tmm) REVERT: A 334 ASN cc_start: 0.7028 (m-40) cc_final: 0.6729 (p0) REVERT: A 693 ILE cc_start: 0.8673 (OUTLIER) cc_final: 0.8389 (pt) REVERT: B 177 MET cc_start: 0.2799 (tpt) cc_final: 0.2571 (tpt) REVERT: B 675 GLN cc_start: 0.6976 (pp30) cc_final: 0.6730 (mm-40) REVERT: B 902 MET cc_start: 0.8897 (tpt) cc_final: 0.8666 (tpt) REVERT: C 99 ASN cc_start: 0.7520 (t0) cc_final: 0.7306 (t0) outliers start: 28 outliers final: 23 residues processed: 179 average time/residue: 0.1520 time to fit residues: 46.6975 Evaluate side-chains 178 residues out of total 2700 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 24 poor density : 154 time to evaluate : 0.990 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 308 VAL Chi-restraints excluded: chain A residue 693 ILE Chi-restraints excluded: chain A residue 696 THR Chi-restraints excluded: chain A residue 705 VAL Chi-restraints excluded: chain A residue 916 LEU Chi-restraints excluded: chain A residue 1050 MET Chi-restraints excluded: chain B residue 120 VAL Chi-restraints excluded: chain B residue 430 THR Chi-restraints excluded: chain B residue 524 VAL Chi-restraints excluded: chain B residue 705 VAL Chi-restraints excluded: chain B residue 754 LEU Chi-restraints excluded: chain B residue 878 LEU Chi-restraints excluded: chain C residue 48 LEU Chi-restraints excluded: chain C residue 62 VAL Chi-restraints excluded: chain C residue 207 HIS Chi-restraints excluded: chain C residue 220 PHE Chi-restraints excluded: chain C residue 229 LEU Chi-restraints excluded: chain C residue 312 ILE Chi-restraints excluded: chain C residue 585 LEU Chi-restraints excluded: chain C residue 590 CYS Chi-restraints excluded: chain C residue 617 CYS Chi-restraints excluded: chain C residue 649 CYS Chi-restraints excluded: chain C residue 957 GLN Chi-restraints excluded: chain C residue 1050 MET Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 309 random chunks: chunk 298 optimal weight: 1.9990 chunk 100 optimal weight: 0.8980 chunk 245 optimal weight: 7.9990 chunk 139 optimal weight: 30.0000 chunk 182 optimal weight: 0.5980 chunk 75 optimal weight: 1.9990 chunk 9 optimal weight: 9.9990 chunk 226 optimal weight: 0.8980 chunk 31 optimal weight: 3.9990 chunk 99 optimal weight: 0.7980 chunk 177 optimal weight: 0.8980 overall best weight: 0.8180 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 955 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 613 GLN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4279 r_free = 0.4279 target = 0.204386 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 48)----------------| | r_work = 0.3407 r_free = 0.3407 target = 0.123301 restraints weight = 28858.061| |-----------------------------------------------------------------------------| r_work (start): 0.3343 rms_B_bonded: 2.81 r_work: 0.3190 rms_B_bonded: 3.05 restraints_weight: 0.5000 r_work: 0.3032 rms_B_bonded: 4.73 restraints_weight: 0.2500 r_work (final): 0.3032 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7692 moved from start: 0.2135 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.041 25461 Z= 0.110 Angle : 0.511 16.687 34730 Z= 0.255 Chirality : 0.044 0.348 4066 Planarity : 0.003 0.050 4403 Dihedral : 5.466 56.717 4248 Min Nonbonded Distance : 2.470 Molprobity Statistics. All-atom Clashscore : 3.93 Ramachandran Plot: Outliers : 0.03 % Allowed : 4.11 % Favored : 95.85 % Rotamer: Outliers : 1.07 % Allowed : 13.22 % Favored : 85.70 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.07 % 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 aren not related in a simple way. whole: -0.50 (0.15), residues: 3063 helix: 1.92 (0.20), residues: 711 sheet: -0.14 (0.19), residues: 698 loop : -1.50 (0.14), residues: 1654 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.004 0.000 ARG B 357 TYR 0.015 0.001 TYR A1067 PHE 0.025 0.001 PHE C 168 TRP 0.008 0.001 TRP C 436 HIS 0.003 0.001 HIS A1101 Details of bonding type rmsd covalent geometry : bond 0.00254 (25378) covalent geometry : angle 0.49007 (34520) SS BOND : bond 0.00304 ( 39) SS BOND : angle 1.12223 ( 78) hydrogen bonds : bond 0.04314 ( 882) hydrogen bonds : angle 4.47573 ( 2481) link_BETA1-4 : bond 0.01332 ( 9) link_BETA1-4 : angle 3.37906 ( 27) link_NAG-ASN : bond 0.00406 ( 35) link_NAG-ASN : angle 1.89938 ( 105) *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6126 Ramachandran restraints generated. 3063 Oldfield, 0 Emsley, 3063 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6126 Ramachandran restraints generated. 3063 Oldfield, 0 Emsley, 3063 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 188 residues out of total 2700 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 29 poor density : 159 time to evaluate : 0.977 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 177 MET cc_start: 0.1507 (tpt) cc_final: 0.1040 (tmm) REVERT: A 574 ASP cc_start: 0.7784 (t70) cc_final: 0.6877 (t0) REVERT: A 693 ILE cc_start: 0.8695 (OUTLIER) cc_final: 0.8419 (pt) REVERT: B 64 TRP cc_start: 0.7958 (t60) cc_final: 0.7698 (t60) REVERT: B 177 MET cc_start: 0.2582 (tpt) cc_final: 0.2346 (tpt) REVERT: B 675 GLN cc_start: 0.7018 (pp30) cc_final: 0.6794 (mm-40) REVERT: B 902 MET cc_start: 0.8929 (tpt) cc_final: 0.8677 (mmm) REVERT: C 99 ASN cc_start: 0.7431 (t0) cc_final: 0.7213 (t0) outliers start: 29 outliers final: 24 residues processed: 180 average time/residue: 0.1491 time to fit residues: 46.1394 Evaluate side-chains 180 residues out of total 2700 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 25 poor density : 155 time to evaluate : 0.937 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 308 VAL Chi-restraints excluded: chain A residue 334 ASN Chi-restraints excluded: chain A residue 693 ILE Chi-restraints excluded: chain A residue 696 THR Chi-restraints excluded: chain A residue 705 VAL Chi-restraints excluded: chain A residue 916 LEU Chi-restraints excluded: chain A residue 1050 MET Chi-restraints excluded: chain B residue 120 VAL Chi-restraints excluded: chain B residue 207 HIS Chi-restraints excluded: chain B residue 430 THR Chi-restraints excluded: chain B residue 524 VAL Chi-restraints excluded: chain B residue 705 VAL Chi-restraints excluded: chain B residue 754 LEU Chi-restraints excluded: chain B residue 878 LEU Chi-restraints excluded: chain C residue 207 HIS Chi-restraints excluded: chain C residue 220 PHE Chi-restraints excluded: chain C residue 229 LEU Chi-restraints excluded: chain C residue 312 ILE Chi-restraints excluded: chain C residue 585 LEU Chi-restraints excluded: chain C residue 590 CYS Chi-restraints excluded: chain C residue 617 CYS Chi-restraints excluded: chain C residue 649 CYS Chi-restraints excluded: chain C residue 696 THR Chi-restraints excluded: chain C residue 957 GLN Chi-restraints excluded: chain C residue 1050 MET Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 309 random chunks: chunk 217 optimal weight: 0.9980 chunk 262 optimal weight: 5.9990 chunk 130 optimal weight: 4.9990 chunk 203 optimal weight: 0.7980 chunk 21 optimal weight: 3.9990 chunk 214 optimal weight: 8.9990 chunk 23 optimal weight: 7.9990 chunk 186 optimal weight: 2.9990 chunk 106 optimal weight: 7.9990 chunk 53 optimal weight: 3.9990 chunk 133 optimal weight: 0.5980 overall best weight: 1.8784 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 81 ASN ** B 955 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 196 ASN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4249 r_free = 0.4249 target = 0.201073 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 38)----------------| | r_work = 0.3389 r_free = 0.3389 target = 0.122296 restraints weight = 28824.398| |-----------------------------------------------------------------------------| r_work (start): 0.3326 rms_B_bonded: 3.19 r_work: 0.3083 rms_B_bonded: 3.54 restraints_weight: 0.5000 r_work (final): 0.3083 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7754 moved from start: 0.2326 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.053 25461 Z= 0.191 Angle : 0.579 17.282 34730 Z= 0.290 Chirality : 0.046 0.342 4066 Planarity : 0.004 0.051 4403 Dihedral : 5.782 59.527 4248 Min Nonbonded Distance : 2.458 Molprobity Statistics. All-atom Clashscore : 4.33 Ramachandran Plot: Outliers : 0.03 % Allowed : 5.62 % Favored : 94.35 % Rotamer: Outliers : 1.11 % Allowed : 13.48 % Favored : 85.41 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.07 % 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 aren not related in a simple way. whole: -0.73 (0.15), residues: 3063 helix: 1.52 (0.20), residues: 719 sheet: -0.30 (0.19), residues: 701 loop : -1.55 (0.14), residues: 1643 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.010 0.000 ARG B 102 TYR 0.017 0.001 TYR B 266 PHE 0.020 0.001 PHE B 32 TRP 0.010 0.001 TRP A 886 HIS 0.005 0.001 HIS B1064 Details of bonding type rmsd covalent geometry : bond 0.00473 (25378) covalent geometry : angle 0.55725 (34520) SS BOND : bond 0.00369 ( 39) SS BOND : angle 1.42146 ( 78) hydrogen bonds : bond 0.05533 ( 882) hydrogen bonds : angle 4.71351 ( 2481) link_BETA1-4 : bond 0.01341 ( 9) link_BETA1-4 : angle 3.50261 ( 27) link_NAG-ASN : bond 0.00415 ( 35) link_NAG-ASN : angle 2.06188 ( 105) ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6126 Ramachandran restraints generated. 3063 Oldfield, 0 Emsley, 3063 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6126 Ramachandran restraints generated. 3063 Oldfield, 0 Emsley, 3063 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 178 residues out of total 2700 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 30 poor density : 148 time to evaluate : 0.828 Fit side-chains revert: symmetry clash REVERT: A 177 MET cc_start: 0.1668 (tpt) cc_final: 0.1189 (tmm) REVERT: A 693 ILE cc_start: 0.8643 (OUTLIER) cc_final: 0.8420 (pt) REVERT: B 64 TRP cc_start: 0.7980 (t60) cc_final: 0.7747 (t60) REVERT: B 177 MET cc_start: 0.2887 (tpt) cc_final: 0.2600 (tpt) REVERT: B 675 GLN cc_start: 0.7161 (pp30) cc_final: 0.6859 (mm-40) REVERT: C 111 ASP cc_start: 0.5121 (t70) cc_final: 0.4610 (t0) REVERT: C 950 ASP cc_start: 0.8586 (m-30) cc_final: 0.8259 (m-30) REVERT: C 1029 MET cc_start: 0.9251 (tpp) cc_final: 0.9039 (ttm) outliers start: 30 outliers final: 25 residues processed: 170 average time/residue: 0.1459 time to fit residues: 42.7178 Evaluate side-chains 173 residues out of total 2700 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 26 poor density : 147 time to evaluate : 0.940 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 308 VAL Chi-restraints excluded: chain A residue 334 ASN Chi-restraints excluded: chain A residue 693 ILE Chi-restraints excluded: chain A residue 696 THR Chi-restraints excluded: chain A residue 705 VAL Chi-restraints excluded: chain A residue 1050 MET Chi-restraints excluded: chain B residue 81 ASN Chi-restraints excluded: chain B residue 120 VAL Chi-restraints excluded: chain B residue 207 HIS Chi-restraints excluded: chain B residue 430 THR Chi-restraints excluded: chain B residue 524 VAL Chi-restraints excluded: chain B residue 705 VAL Chi-restraints excluded: chain B residue 754 LEU Chi-restraints excluded: chain B residue 878 LEU Chi-restraints excluded: chain B residue 912 THR Chi-restraints excluded: chain C residue 62 VAL Chi-restraints excluded: chain C residue 220 PHE Chi-restraints excluded: chain C residue 229 LEU Chi-restraints excluded: chain C residue 312 ILE Chi-restraints excluded: chain C residue 585 LEU Chi-restraints excluded: chain C residue 590 CYS Chi-restraints excluded: chain C residue 617 CYS Chi-restraints excluded: chain C residue 649 CYS Chi-restraints excluded: chain C residue 696 THR Chi-restraints excluded: chain C residue 957 GLN Chi-restraints excluded: chain C residue 1050 MET Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 309 random chunks: chunk 35 optimal weight: 0.0670 chunk 213 optimal weight: 0.0010 chunk 79 optimal weight: 0.4980 chunk 167 optimal weight: 2.9990 chunk 258 optimal weight: 0.5980 chunk 249 optimal weight: 9.9990 chunk 142 optimal weight: 0.0670 chunk 273 optimal weight: 0.9980 chunk 0 optimal weight: 30.0000 chunk 216 optimal weight: 4.9990 chunk 189 optimal weight: 4.9990 overall best weight: 0.2462 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 81 ASN ** B 955 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 = 0.4284 r_free = 0.4284 target = 0.204863 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 38)----------------| | r_work = 0.3456 r_free = 0.3456 target = 0.127567 restraints weight = 28679.906| |-----------------------------------------------------------------------------| r_work (start): 0.3418 rms_B_bonded: 3.09 r_work: 0.3182 rms_B_bonded: 3.41 restraints_weight: 0.5000 r_work (final): 0.3182 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7673 moved from start: 0.2292 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.065 25461 Z= 0.095 Angle : 0.513 16.743 34730 Z= 0.256 Chirality : 0.044 0.342 4066 Planarity : 0.003 0.050 4403 Dihedral : 5.529 56.677 4248 Min Nonbonded Distance : 2.464 Molprobity Statistics. All-atom Clashscore : 3.93 Ramachandran Plot: Outliers : 0.03 % Allowed : 3.95 % Favored : 96.02 % Rotamer: Outliers : 0.78 % Allowed : 13.85 % Favored : 85.37 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.07 % 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 aren not related in a simple way. whole: -0.48 (0.15), residues: 3063 helix: 1.99 (0.20), residues: 703 sheet: -0.24 (0.19), residues: 709 loop : -1.43 (0.14), residues: 1651 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.004 0.000 ARG B 357 TYR 0.015 0.001 TYR A1067 PHE 0.028 0.001 PHE C 168 TRP 0.008 0.001 TRP B 436 HIS 0.004 0.000 HIS A1101 Details of bonding type rmsd covalent geometry : bond 0.00200 (25378) covalent geometry : angle 0.49199 (34520) SS BOND : bond 0.00303 ( 39) SS BOND : angle 1.06989 ( 78) hydrogen bonds : bond 0.04194 ( 882) hydrogen bonds : angle 4.45161 ( 2481) link_BETA1-4 : bond 0.01434 ( 9) link_BETA1-4 : angle 3.38620 ( 27) link_NAG-ASN : bond 0.00432 ( 35) link_NAG-ASN : angle 1.89428 ( 105) Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 7288.93 seconds wall clock time: 125 minutes 14.51 seconds (7514.51 seconds total)