Starting phenix.real_space_refine on Mon Jun 23 09:20:23 2025 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/7tb4_25792/06_2025/7tb4_25792.cif Found real_map, /net/cci-nas-00/data/ceres_data/7tb4_25792/06_2025/7tb4_25792.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.29 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/cci-nas-00/data/ceres_data/7tb4_25792/06_2025/7tb4_25792.map" default_real_map = "/net/cci-nas-00/data/ceres_data/7tb4_25792/06_2025/7tb4_25792.map" model { file = "/net/cci-nas-00/data/ceres_data/7tb4_25792/06_2025/7tb4_25792.cif" } default_model = "/net/cci-nas-00/data/ceres_data/7tb4_25792/06_2025/7tb4_25792.cif" } resolution = 3.29 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.000 sd= 0.030 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 119 5.16 5 C 17138 2.51 5 N 4416 2.21 5 O 5224 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 18 residue(s): 0.07s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5710/modules/chem_data/mon_lib" Total number of atoms: 26897 Number of models: 1 Model: "" Number of chains: 21 Chain: "A" Number of atoms: 8601 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1097, 8601 Classifications: {'peptide': 1097} Link IDs: {'PTRANS': 57, 'TRANS': 1039} Chain breaks: 2 Chain: "B" Number of atoms: 8715 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1114, 8715 Classifications: {'peptide': 1114} Link IDs: {'PTRANS': 56, 'TRANS': 1057} Chain breaks: 2 Chain: "C" Number of atoms: 8755 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1118, 8755 Classifications: {'peptide': 1118} Link IDs: {'PTRANS': 57, 'TRANS': 1060} Chain breaks: 1 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: "M" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "N" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "O" 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: "P" 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: "Q" 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: "R" 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: 154 Number of conformers: 1 Conformer: "" Number of residues, atoms: 11, 154 Unusual residues: {'NAG': 11} Classifications: {'undetermined': 11} Link IDs: {None: 10} Unresolved non-hydrogen bonds: 11 Unresolved non-hydrogen angles: 22 Unresolved non-hydrogen dihedrals: 33 Unresolved non-hydrogen chiralities: 11 Chain: "B" Number of atoms: 140 Number of conformers: 1 Conformer: "" Number of residues, atoms: 10, 140 Unusual residues: {'NAG': 10} Classifications: {'undetermined': 10} Link IDs: {None: 9} Unresolved non-hydrogen bonds: 10 Unresolved non-hydrogen angles: 20 Unresolved non-hydrogen dihedrals: 30 Unresolved non-hydrogen chiralities: 10 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: 17.26, per 1000 atoms: 0.64 Number of scatterers: 26897 At special positions: 0 Unit cell: (157.32, 153.045, 198.36, 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 119 16.00 O 5224 8.00 N 4416 7.00 C 17138 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=41, symmetry=0 Simple disulfide: pdb=" SG CYS A 15 " - pdb=" SG CYS A 136 " distance=2.03 Simple disulfide: pdb=" SG CYS A 131 " - pdb=" SG CYS A 166 " 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=2.04 Simple disulfide: pdb=" SG CYS A 617 " - pdb=" SG CYS A 649 " distance=2.03 Simple disulfide: pdb=" SG CYS A 662 " - pdb=" SG CYS A 671 " distance=2.03 Simple disulfide: pdb=" SG CYS A 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 A1032 " - pdb=" SG CYS A1043 " distance=2.03 Simple disulfide: pdb=" SG CYS A1082 " - pdb=" SG CYS A1126 " distance=2.03 Simple disulfide: pdb=" SG CYS B 15 " - pdb=" SG CYS B 136 " distance=2.03 Simple disulfide: pdb=" SG CYS B 131 " - pdb=" SG CYS B 166 " 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=2.04 Simple disulfide: pdb=" SG CYS B 391 " - pdb=" SG CYS B 525 " distance=2.04 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=2.04 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=2.03 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=2.04 Simple disulfide: pdb=" SG CYS C 15 " - pdb=" SG CYS C 136 " distance=2.03 Simple disulfide: pdb=" SG CYS C 131 " - pdb=" SG CYS C 166 " 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 617 " - pdb=" SG CYS C 649 " distance=2.03 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 M 1 " - " NAG M 2 " " NAG N 1 " - " NAG N 2 " " NAG O 1 " - " NAG O 2 " " NAG P 1 " - " NAG P 2 " " NAG Q 1 " - " NAG Q 2 " " NAG R 1 " - " NAG R 2 " NAG-ASN " NAG A1301 " - " ASN A 61 " " NAG A1302 " - " ASN A 282 " " NAG A1303 " - " ASN A 331 " " NAG A1304 " - " ASN A 343 " " NAG A1305 " - " ASN A 657 " " NAG A1306 " - " ASN A 709 " " NAG A1307 " - " ASN A 122 " " NAG A1308 " - " ASN A 165 " " NAG A1309 " - " ASN A 234 " " NAG A1310 " - " ASN A 616 " " NAG A1311 " - " ASN A 603 " " NAG B1301 " - " ASN B 282 " " NAG B1302 " - " ASN B 709 " " NAG B1303 " - " ASN B1074 " " NAG B1304 " - " ASN B 61 " " NAG B1305 " - " ASN B 331 " " NAG B1306 " - " ASN B 343 " " NAG B1307 " - " ASN B 616 " " NAG B1308 " - " ASN B 657 " " NAG B1309 " - " ASN B 603 " " NAG B1310 " - " ASN B 234 " " NAG C1301 " - " ASN C1074 " " NAG C1302 " - " ASN C 61 " " NAG C1303 " - " ASN C 657 " " NAG C1304 " - " ASN C 616 " " NAG C1305 " - " ASN C 603 " " NAG C1306 " - " ASN C 282 " " NAG C1307 " - " ASN C 234 " " NAG C1308 " - " ASN C 122 " " NAG D 1 " - " ASN A 717 " " NAG E 1 " - " ASN A 801 " " NAG F 1 " - " ASN A1074 " " NAG G 1 " - " ASN A1098 " " NAG H 1 " - " ASN A1134 " " NAG I 1 " - " ASN B 717 " " NAG J 1 " - " ASN B 801 " " NAG K 1 " - " ASN B1098 " " NAG L 1 " - " ASN B1134 " " NAG M 1 " - " ASN C 709 " " NAG N 1 " - " ASN C 717 " " NAG O 1 " - " ASN C1098 " " NAG P 1 " - " ASN C1134 " " NAG Q 1 " - " ASN C 331 " " NAG R 1 " - " ASN C 801 " Time building additional restraints: 7.34 Conformation dependent library (CDL) restraints added in 3.8 seconds 6626 Ramachandran restraints generated. 3313 Oldfield, 0 Emsley, 3313 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 6238 Finding SS restraints... Secondary structure from input PDB file: 61 helices and 54 sheets defined 22.6% alpha, 22.7% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 3.80 Creating SS restraints... Processing helix chain 'A' and resid 294 through 304 Processing helix chain 'A' and resid 337 through 343 removed outlier: 3.956A pdb=" N VAL A 341 " --> pdb=" O PRO A 337 " (cutoff:3.500A) Processing helix chain 'A' and resid 365 through 371 removed outlier: 3.615A pdb=" N TYR A 369 " --> pdb=" O TYR A 365 " (cutoff:3.500A) removed outlier: 3.943A pdb=" N ASN A 370 " --> pdb=" O SER A 366 " (cutoff:3.500A) Processing helix chain 'A' and resid 383 through 388 removed outlier: 4.335A pdb=" N ASN A 388 " --> pdb=" O THR A 385 " (cutoff:3.500A) Processing helix chain 'A' and resid 416 through 421 Processing helix chain 'A' and resid 620 through 625 Processing helix chain 'A' and resid 737 through 743 Processing helix chain 'A' and resid 746 through 753 Processing helix chain 'A' and resid 756 through 783 removed outlier: 4.135A pdb=" N CYS A 760 " --> pdb=" O TYR A 756 " (cutoff:3.500A) removed outlier: 3.848A pdb=" N THR A 761 " --> pdb=" O GLY A 757 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N GLY A 769 " --> pdb=" O ARG A 765 " (cutoff:3.500A) removed outlier: 4.314A pdb=" N ILE A 770 " --> pdb=" O ALA A 766 " (cutoff:3.500A) removed outlier: 4.152A pdb=" N ALA A 771 " --> pdb=" O LEU A 767 " (cutoff:3.500A) removed outlier: 4.175A pdb=" N VAL A 772 " --> pdb=" O THR A 768 " (cutoff:3.500A) removed outlier: 3.734A pdb=" N ASP A 775 " --> pdb=" O ALA A 771 " (cutoff:3.500A) Processing helix chain 'A' and resid 816 through 826 removed outlier: 3.508A pdb=" N VAL A 826 " --> pdb=" O LEU A 822 " (cutoff:3.500A) Processing helix chain 'A' and resid 849 through 856 Processing helix chain 'A' and resid 866 through 884 Processing helix chain 'A' and resid 886 through 890 removed outlier: 3.510A pdb=" N ALA A 890 " --> pdb=" O THR A 887 " (cutoff:3.500A) Processing helix chain 'A' and resid 897 through 909 Processing helix chain 'A' and resid 912 through 918 removed outlier: 4.232A pdb=" N LEU A 916 " --> pdb=" O THR A 912 " (cutoff:3.500A) Processing helix chain 'A' and resid 919 through 939 removed outlier: 3.711A pdb=" N LEU A 938 " --> pdb=" O ILE A 934 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N SER A 939 " --> pdb=" O GLN A 935 " (cutoff:3.500A) Processing helix chain 'A' and resid 945 through 965 removed outlier: 4.128A pdb=" N VAL A 951 " --> pdb=" O LYS A 947 " (cutoff:3.500A) removed outlier: 3.962A pdb=" N VAL A 952 " --> pdb=" O LEU A 948 " (cutoff:3.500A) Processing helix chain 'A' and resid 977 through 982 removed outlier: 3.688A pdb=" N SER A 982 " --> pdb=" O ASN A 978 " (cutoff:3.500A) Processing helix chain 'A' and resid 985 through 1033 removed outlier: 3.903A pdb=" N ALA A1016 " --> pdb=" O LEU A1012 " (cutoff:3.500A) removed outlier: 3.810A pdb=" N GLU A1017 " --> pdb=" O ILE A1013 " (cutoff:3.500A) Processing helix chain 'B' and resid 298 through 303 Processing helix chain 'B' and resid 338 through 343 removed outlier: 3.567A pdb=" N PHE B 342 " --> pdb=" O PHE B 338 " (cutoff:3.500A) Processing helix chain 'B' and resid 366 through 370 removed outlier: 3.689A pdb=" N ASN B 370 " --> pdb=" O VAL B 367 " (cutoff:3.500A) Processing helix chain 'B' and resid 403 through 407 removed outlier: 3.514A pdb=" N VAL B 407 " --> pdb=" O GLY B 404 " (cutoff:3.500A) Processing helix chain 'B' and resid 416 through 422 Processing helix chain 'B' and resid 502 through 506 removed outlier: 3.515A pdb=" N GLN B 506 " --> pdb=" O VAL B 503 " (cutoff:3.500A) Processing helix chain 'B' and resid 634 through 638 Processing helix chain 'B' and resid 737 through 743 Processing helix chain 'B' and resid 746 through 755 removed outlier: 3.617A pdb=" N SER B 750 " --> pdb=" O SER B 746 " (cutoff:3.500A) removed outlier: 4.095A pdb=" N GLN B 755 " --> pdb=" O ASN B 751 " (cutoff:3.500A) Processing helix chain 'B' and resid 759 through 783 removed outlier: 3.596A pdb=" N ASP B 775 " --> pdb=" O ALA B 771 " (cutoff:3.500A) Processing helix chain 'B' and resid 816 through 826 Processing helix chain 'B' and resid 836 through 841 Processing helix chain 'B' and resid 848 through 855 removed outlier: 3.749A pdb=" N ALA B 852 " --> pdb=" O ASP B 848 " (cutoff:3.500A) Processing helix chain 'B' and resid 866 through 884 Processing helix chain 'B' and resid 886 through 890 removed outlier: 3.606A pdb=" N ALA B 890 " --> pdb=" O THR B 887 " (cutoff:3.500A) Processing helix chain 'B' and resid 897 through 910 Processing helix chain 'B' and resid 912 through 918 removed outlier: 4.229A pdb=" N LEU B 916 " --> pdb=" O THR B 912 " (cutoff:3.500A) Processing helix chain 'B' and resid 919 through 940 removed outlier: 4.472A pdb=" N SER B 939 " --> pdb=" O GLN B 935 " (cutoff:3.500A) removed outlier: 4.625A pdb=" N SER B 940 " --> pdb=" O ASP B 936 " (cutoff:3.500A) Processing helix chain 'B' and resid 945 through 965 removed outlier: 3.941A pdb=" N VAL B 951 " --> pdb=" O LYS B 947 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N VAL B 952 " --> pdb=" O LEU B 948 " (cutoff:3.500A) Processing helix chain 'B' and resid 976 through 982 Processing helix chain 'B' and resid 985 through 1033 removed outlier: 3.946A pdb=" N VAL B 991 " --> pdb=" O PRO B 987 " (cutoff:3.500A) removed outlier: 3.838A pdb=" N GLY B 999 " --> pdb=" O ARG B 995 " (cutoff:3.500A) removed outlier: 3.966A pdb=" N LEU B1004 " --> pdb=" O ARG B1000 " (cutoff:3.500A) removed outlier: 3.930A pdb=" N ALA B1016 " --> pdb=" O LEU B1012 " (cutoff:3.500A) removed outlier: 3.828A pdb=" N GLU B1017 " --> pdb=" O ILE B1013 " (cutoff:3.500A) removed outlier: 3.667A pdb=" N LEU B1024 " --> pdb=" O ALA B1020 " (cutoff:3.500A) Processing helix chain 'B' and resid 1140 through 1145 removed outlier: 4.024A pdb=" N GLU B1144 " --> pdb=" O PRO B1140 " (cutoff:3.500A) Processing helix chain 'C' and resid 294 through 304 Processing helix chain 'C' and resid 405 through 410 removed outlier: 4.032A pdb=" N ARG C 408 " --> pdb=" O ASP C 405 " (cutoff:3.500A) Processing helix chain 'C' and resid 502 through 505 Processing helix chain 'C' and resid 619 through 628 removed outlier: 3.515A pdb=" N ALA C 623 " --> pdb=" O GLU C 619 " (cutoff:3.500A) Processing helix chain 'C' and resid 631 through 636 removed outlier: 4.273A pdb=" N TYR C 636 " --> pdb=" O THR C 632 " (cutoff:3.500A) Processing helix chain 'C' and resid 737 through 743 Processing helix chain 'C' and resid 746 through 753 Processing helix chain 'C' and resid 754 through 757 removed outlier: 4.155A pdb=" N GLY C 757 " --> pdb=" O LEU C 754 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 754 through 757' Processing helix chain 'C' and resid 758 through 783 removed outlier: 3.693A pdb=" N THR C 768 " --> pdb=" O LYS C 764 " (cutoff:3.500A) removed outlier: 3.949A pdb=" N GLY C 769 " --> pdb=" O ARG C 765 " (cutoff:3.500A) removed outlier: 4.297A pdb=" N ILE C 770 " --> pdb=" O ALA C 766 " (cutoff:3.500A) removed outlier: 4.226A pdb=" N ALA C 771 " --> pdb=" O LEU C 767 " (cutoff:3.500A) removed outlier: 3.685A pdb=" N ASP C 775 " --> pdb=" O ALA C 771 " (cutoff:3.500A) Processing helix chain 'C' and resid 816 through 826 removed outlier: 3.951A pdb=" N ASN C 824 " --> pdb=" O ASP C 820 " (cutoff:3.500A) removed outlier: 3.731A pdb=" N LYS C 825 " --> pdb=" O LEU C 821 " (cutoff:3.500A) removed outlier: 3.869A pdb=" N VAL C 826 " --> pdb=" O LEU C 822 " (cutoff:3.500A) Processing helix chain 'C' and resid 836 through 840 Processing helix chain 'C' and resid 848 through 855 removed outlier: 3.505A pdb=" N PHE C 855 " --> pdb=" O CYS C 851 " (cutoff:3.500A) Processing helix chain 'C' and resid 866 through 884 Processing helix chain 'C' and resid 897 through 909 removed outlier: 3.664A pdb=" N TYR C 904 " --> pdb=" O MET C 900 " (cutoff:3.500A) removed outlier: 3.730A pdb=" N ILE C 909 " --> pdb=" O ARG C 905 " (cutoff:3.500A) Processing helix chain 'C' and resid 913 through 918 Processing helix chain 'C' and resid 919 through 940 removed outlier: 3.542A pdb=" N SER C 939 " --> pdb=" O GLN C 935 " (cutoff:3.500A) Processing helix chain 'C' and resid 946 through 965 removed outlier: 4.133A pdb=" N VAL C 951 " --> pdb=" O LYS C 947 " (cutoff:3.500A) removed outlier: 4.326A pdb=" N VAL C 952 " --> pdb=" O LEU C 948 " (cutoff:3.500A) Processing helix chain 'C' and resid 976 through 984 Processing helix chain 'C' and resid 985 through 1033 removed outlier: 5.006A pdb=" N VAL C 991 " --> pdb=" O PRO C 987 " (cutoff:3.500A) removed outlier: 3.908A pdb=" N GLN C 992 " --> pdb=" O GLU C 988 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N THR C1006 " --> pdb=" O GLN C1002 " (cutoff:3.500A) removed outlier: 3.977A pdb=" N TYR C1007 " --> pdb=" O SER C1003 " (cutoff:3.500A) removed outlier: 3.521A pdb=" N VAL C1008 " --> pdb=" O LEU C1004 " (cutoff:3.500A) removed outlier: 3.844A pdb=" N ALA C1016 " --> pdb=" O LEU C1012 " (cutoff:3.500A) removed outlier: 3.762A pdb=" N GLU C1017 " --> pdb=" O ILE C1013 " (cutoff:3.500A) Processing helix chain 'C' and resid 1140 through 1145 removed outlier: 4.242A pdb=" N GLU C1144 " --> pdb=" O PRO C1140 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N LEU C1145 " --> pdb=" O LEU C1141 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 1140 through 1145' Processing sheet with id=AA1, first strand: chain 'A' and resid 28 through 29 removed outlier: 3.853A pdb=" N TYR A 265 " --> pdb=" O PHE A 65 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N GLU A 191 " --> pdb=" O LYS A 206 " (cutoff:3.500A) removed outlier: 3.561A pdb=" N LYS A 206 " --> pdb=" O GLU A 191 " (cutoff:3.500A) removed outlier: 3.900A pdb=" N ILE A 203 " --> pdb=" O VAL A 227 " (cutoff:3.500A) removed outlier: 3.567A pdb=" N VAL A 227 " --> pdb=" O ILE A 203 " (cutoff:3.500A) removed outlier: 5.663A pdb=" N SER A 205 " --> pdb=" O PRO A 225 " (cutoff:3.500A) removed outlier: 9.696A pdb=" N HIS A 207 " --> pdb=" O LEU A 223 " (cutoff:3.500A) removed outlier: 9.827A pdb=" N LEU A 223 " --> pdb=" O HIS A 207 " (cutoff:3.500A) removed outlier: 7.296A pdb=" N VAL A 36 " --> pdb=" O LEU A 223 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'A' and resid 48 through 55 removed outlier: 3.606A pdb=" N ASP A 53 " --> pdb=" O ARG A 273 " (cutoff:3.500A) removed outlier: 7.467A pdb=" N THR A 274 " --> pdb=" O ASP A 290 " (cutoff:3.500A) removed outlier: 4.828A pdb=" N ASP A 290 " --> pdb=" O THR A 274 " (cutoff:3.500A) removed outlier: 6.472A pdb=" N LEU A 276 " --> pdb=" O ALA A 288 " (cutoff:3.500A) removed outlier: 4.691A pdb=" N ALA A 288 " --> pdb=" O LEU A 276 " (cutoff:3.500A) removed outlier: 7.212A pdb=" N LYS A 278 " --> pdb=" O THR A 286 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'A' and resid 83 through 85 removed outlier: 3.737A pdb=" N SER A 116 " --> pdb=" O CYS A 131 " (cutoff:3.500A) removed outlier: 6.859A pdb=" N ILE A 128 " --> pdb=" O GLU A 169 " (cutoff:3.500A) removed outlier: 4.247A pdb=" N GLU A 169 " --> pdb=" O ILE A 128 " (cutoff:3.500A) removed outlier: 6.441A pdb=" N VAL A 130 " --> pdb=" O THR A 167 " (cutoff:3.500A) removed outlier: 5.555A pdb=" N ASN A 165 " --> pdb=" O GLU A 132 " (cutoff:3.500A) removed outlier: 7.705A pdb=" N GLN A 134 " --> pdb=" O ALA A 163 " (cutoff:3.500A) removed outlier: 7.294A pdb=" N ALA A 163 " --> pdb=" O GLN A 134 " (cutoff:3.500A) removed outlier: 8.950A pdb=" N CYS A 136 " --> pdb=" O SER A 161 " (cutoff:3.500A) removed outlier: 8.257A pdb=" N SER A 161 " --> pdb=" O CYS A 136 " (cutoff:3.500A) removed outlier: 6.990A pdb=" N ASP A 138 " --> pdb=" O VAL A 159 " (cutoff:3.500A) removed outlier: 7.236A pdb=" N VAL A 159 " --> pdb=" O ASP A 138 " (cutoff:3.500A) removed outlier: 8.196A pdb=" N PHE A 140 " --> pdb=" O PHE A 157 " (cutoff:3.500A) removed outlier: 5.981A pdb=" N PHE A 157 " --> pdb=" O PHE A 140 " (cutoff:3.500A) removed outlier: 6.894A pdb=" N ASP A 142 " --> pdb=" O SER A 155 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'A' and resid 83 through 85 removed outlier: 3.737A pdb=" N SER A 116 " --> pdb=" O CYS A 131 " (cutoff:3.500A) removed outlier: 8.196A pdb=" N LEU A 244 " --> pdb=" O PRO A 139 " (cutoff:3.500A) removed outlier: 5.986A pdb=" N LEU A 141 " --> pdb=" O LEU A 244 " (cutoff:3.500A) removed outlier: 7.132A pdb=" N ARG A 246 " --> pdb=" O LEU A 141 " (cutoff:3.500A) removed outlier: 6.017A pdb=" N HIS A 146 " --> pdb=" O ARG A 246 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'A' and resid 311 through 312 removed outlier: 4.650A pdb=" N SER A 596 " --> pdb=" O LEU A 611 " (cutoff:3.500A) removed outlier: 3.602A pdb=" N TYR A 612 " --> pdb=" O CYS A 649 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'A' and resid 325 through 326 removed outlier: 7.772A pdb=" N ILE A 326 " --> pdb=" O ASN A 542 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N PHE A 541 " --> pdb=" O GLY A 548 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N GLY A 548 " --> pdb=" O PHE A 541 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'A' and resid 374 through 380 removed outlier: 3.509A pdb=" N THR A 376 " --> pdb=" O ALA A 435 " (cutoff:3.500A) removed outlier: 3.564A pdb=" N ALA A 435 " --> pdb=" O THR A 376 " (cutoff:3.500A) removed outlier: 3.812A pdb=" N ARG A 509 " --> pdb=" O TRP A 436 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'A' and resid 452 through 453 removed outlier: 3.649A pdb=" N ARG A 493 " --> pdb=" O TYR A 453 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'A' and resid 565 through 566 removed outlier: 7.103A pdb=" N PHE A 565 " --> pdb=" O PHE B 43 " (cutoff:3.500A) No H-bonds generated for sheet with id=AA9 Processing sheet with id=AB1, first strand: chain 'A' and resid 575 through 577 Processing sheet with id=AB2, first strand: chain 'A' and resid 654 through 655 removed outlier: 6.212A pdb=" N GLU A 654 " --> pdb=" O ALA A 694 " (cutoff:3.500A) removed outlier: 8.747A pdb=" N THR A 696 " --> pdb=" O GLU A 654 " (cutoff:3.500A) removed outlier: 6.581A pdb=" N ILE A 670 " --> pdb=" O ILE A 666 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'A' and resid 701 through 704 Processing sheet with id=AB4, first strand: chain 'A' and resid 711 through 712 Processing sheet with id=AB5, first strand: chain 'A' and resid 715 through 722 removed outlier: 6.128A pdb=" N GLN A1071 " --> pdb=" O THR A 716 " (cutoff:3.500A) removed outlier: 6.126A pdb=" N PHE A 718 " --> pdb=" O PRO A1069 " (cutoff:3.500A) removed outlier: 7.106A pdb=" N ILE A 720 " --> pdb=" O TYR A1067 " (cutoff:3.500A) removed outlier: 7.188A pdb=" N TYR A1067 " --> pdb=" O ILE A 720 " (cutoff:3.500A) removed outlier: 6.972A pdb=" N VAL A 722 " --> pdb=" O VAL A1065 " (cutoff:3.500A) removed outlier: 7.015A pdb=" N VAL A1065 " --> pdb=" O VAL A 722 " (cutoff:3.500A) Processing sheet with id=AB6, first strand: chain 'A' and resid 715 through 722 removed outlier: 6.128A pdb=" N GLN A1071 " --> pdb=" O THR A 716 " (cutoff:3.500A) removed outlier: 6.126A pdb=" N PHE A 718 " --> pdb=" O PRO A1069 " (cutoff:3.500A) removed outlier: 7.106A pdb=" N ILE A 720 " --> pdb=" O TYR A1067 " (cutoff:3.500A) removed outlier: 7.188A pdb=" N TYR A1067 " --> pdb=" O ILE A 720 " (cutoff:3.500A) removed outlier: 6.972A pdb=" N VAL A 722 " --> pdb=" O VAL A1065 " (cutoff:3.500A) removed outlier: 7.015A pdb=" N VAL A1065 " --> pdb=" O VAL A 722 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N MET A1050 " --> pdb=" O VAL A1065 " (cutoff:3.500A) removed outlier: 6.162A pdb=" N TYR A1067 " --> pdb=" O HIS A1048 " (cutoff:3.500A) removed outlier: 5.985A pdb=" N HIS A1048 " --> pdb=" O TYR A1067 " (cutoff:3.500A) Processing sheet with id=AB7, first strand: chain 'A' and resid 734 through 736 Processing sheet with id=AB8, first strand: chain 'A' and resid 788 through 790 removed outlier: 5.903A pdb=" N ILE A 788 " --> pdb=" O ASN C 703 " (cutoff:3.500A) No H-bonds generated for sheet with id=AB8 Processing sheet with id=AB9, first strand: chain 'A' and resid 1081 through 1082 removed outlier: 4.409A pdb=" N ALA A1087 " --> pdb=" O SER A1123 " (cutoff:3.500A) Processing sheet with id=AC1, first strand: chain 'A' and resid 1094 through 1097 Processing sheet with id=AC2, first strand: chain 'B' and resid 28 through 30 removed outlier: 3.522A pdb=" N THR B 29 " --> pdb=" O VAL B 62 " (cutoff:3.500A) Processing sheet with id=AC3, first strand: chain 'B' and resid 36 through 37 removed outlier: 7.622A pdb=" N VAL B 36 " --> pdb=" O LEU B 223 " (cutoff:3.500A) removed outlier: 8.769A pdb=" N ALA B 222 " --> pdb=" O HIS B 207 " (cutoff:3.500A) removed outlier: 7.075A pdb=" N HIS B 207 " --> pdb=" O ALA B 222 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N SER B 205 " --> pdb=" O GLU B 224 " (cutoff:3.500A) removed outlier: 4.008A pdb=" N ASN B 188 " --> pdb=" O GLU B 96 " (cutoff:3.500A) removed outlier: 3.906A pdb=" N GLU B 96 " --> pdb=" O ASN B 188 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N TYR B 266 " --> pdb=" O ALA B 93 " (cutoff:3.500A) removed outlier: 3.758A pdb=" N ALA B 264 " --> pdb=" O ILE B 95 " (cutoff:3.500A) removed outlier: 3.648A pdb=" N TYR B 265 " --> pdb=" O PHE B 65 " (cutoff:3.500A) Processing sheet with id=AC4, first strand: chain 'B' and resid 50 through 55 removed outlier: 3.673A pdb=" N VAL B 289 " --> pdb=" O LEU B 276 " (cutoff:3.500A) removed outlier: 3.839A pdb=" N ASP B 287 " --> pdb=" O LYS B 278 " (cutoff:3.500A) Processing sheet with id=AC5, first strand: chain 'B' and resid 83 through 85 removed outlier: 6.208A pdb=" N ARG B 237 " --> pdb=" O GLY B 107 " (cutoff:3.500A) removed outlier: 4.006A pdb=" N GLY B 107 " --> pdb=" O ARG B 237 " (cutoff:3.500A) removed outlier: 4.906A pdb=" N GLY B 103 " --> pdb=" O LEU B 241 " (cutoff:3.500A) Processing sheet with id=AC6, first strand: chain 'B' and resid 116 through 117 removed outlier: 3.679A pdb=" N SER B 116 " --> pdb=" O CYS B 131 " (cutoff:3.500A) removed outlier: 4.040A pdb=" N CYS B 131 " --> pdb=" O SER B 116 " (cutoff:3.500A) removed outlier: 3.690A pdb=" N VAL B 126 " --> pdb=" O SER B 172 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N TYR B 170 " --> pdb=" O ILE B 128 " (cutoff:3.500A) Processing sheet with id=AC7, first strand: chain 'B' and resid 311 through 314 removed outlier: 3.692A pdb=" N GLY B 594 " --> pdb=" O GLN B 613 " (cutoff:3.500A) removed outlier: 3.597A pdb=" N TYR B 612 " --> pdb=" O CYS B 649 " (cutoff:3.500A) removed outlier: 3.697A pdb=" N CYS B 649 " --> pdb=" O TYR B 612 " (cutoff:3.500A) Processing sheet with id=AC8, first strand: chain 'B' and resid 355 through 358 removed outlier: 3.932A pdb=" N ALA B 397 " --> pdb=" O LYS B 356 " (cutoff:3.500A) removed outlier: 3.933A pdb=" N SER B 514 " --> pdb=" O TYR B 396 " (cutoff:3.500A) removed outlier: 3.725A pdb=" N GLY B 431 " --> pdb=" O TYR B 380 " (cutoff:3.500A) Processing sheet with id=AC9, first strand: chain 'B' and resid 452 through 454 Processing sheet with id=AD1, first strand: chain 'B' and resid 539 through 542 Processing sheet with id=AD2, first strand: chain 'B' and resid 553 through 554 Processing sheet with id=AD3, first strand: chain 'B' and resid 654 through 655 removed outlier: 6.080A pdb=" N GLU B 654 " --> pdb=" O ALA B 694 " (cutoff:3.500A) removed outlier: 8.479A pdb=" N THR B 696 " --> pdb=" O GLU B 654 " (cutoff:3.500A) Processing sheet with id=AD4, first strand: chain 'B' and resid 701 through 704 removed outlier: 3.816A pdb=" N LYS C 790 " --> pdb=" O ASN B 703 " (cutoff:3.500A) Processing sheet with id=AD5, first strand: chain 'B' and resid 712 through 713 removed outlier: 3.885A pdb=" N THR B1076 " --> pdb=" O SER B1097 " (cutoff:3.500A) Processing sheet with id=AD6, first strand: chain 'B' and resid 718 through 719 Processing sheet with id=AD7, first strand: chain 'B' and resid 718 through 719 removed outlier: 3.643A pdb=" N MET B1050 " --> pdb=" O VAL B1065 " (cutoff:3.500A) removed outlier: 6.347A pdb=" N TYR B1067 " --> pdb=" O HIS B1048 " (cutoff:3.500A) removed outlier: 6.024A pdb=" N HIS B1048 " --> pdb=" O TYR B1067 " (cutoff:3.500A) Processing sheet with id=AD8, first strand: chain 'B' and resid 734 through 736 Processing sheet with id=AD9, first strand: chain 'B' and resid 1081 through 1082 removed outlier: 4.222A pdb=" N ALA B1087 " --> pdb=" O SER B1123 " (cutoff:3.500A) Processing sheet with id=AE1, first strand: chain 'C' and resid 27 through 30 removed outlier: 3.628A pdb=" N ALA C 27 " --> pdb=" O TRP C 64 " (cutoff:3.500A) Processing sheet with id=AE2, first strand: chain 'C' and resid 36 through 37 removed outlier: 6.947A pdb=" N VAL C 36 " --> pdb=" O LEU C 223 " (cutoff:3.500A) removed outlier: 9.605A pdb=" N LEU C 223 " --> pdb=" O HIS C 207 " (cutoff:3.500A) removed outlier: 9.654A pdb=" N HIS C 207 " --> pdb=" O LEU C 223 " (cutoff:3.500A) removed outlier: 5.991A pdb=" N SER C 205 " --> pdb=" O PRO C 225 " (cutoff:3.500A) removed outlier: 3.647A pdb=" N VAL C 227 " --> pdb=" O ILE C 203 " (cutoff:3.500A) removed outlier: 3.532A pdb=" N LYS C 202 " --> pdb=" O LYS C 195 " (cutoff:3.500A) removed outlier: 3.719A pdb=" N LYS C 206 " --> pdb=" O GLU C 191 " (cutoff:3.500A) removed outlier: 3.647A pdb=" N GLU C 191 " --> pdb=" O LYS C 206 " (cutoff:3.500A) Processing sheet with id=AE3, first strand: chain 'C' and resid 48 through 50 removed outlier: 6.490A pdb=" N LEU C 276 " --> pdb=" O ALA C 288 " (cutoff:3.500A) removed outlier: 4.609A pdb=" N ALA C 288 " --> pdb=" O LEU C 276 " (cutoff:3.500A) removed outlier: 7.444A pdb=" N LYS C 278 " --> pdb=" O THR C 286 " (cutoff:3.500A) Processing sheet with id=AE4, first strand: chain 'C' and resid 53 through 55 removed outlier: 3.677A pdb=" N ASP C 53 " --> pdb=" O ARG C 273 " (cutoff:3.500A) Processing sheet with id=AE5, first strand: chain 'C' and resid 84 through 85 Processing sheet with id=AE6, first strand: chain 'C' and resid 118 through 120 Processing sheet with id=AE7, first strand: chain 'C' and resid 133 through 135 removed outlier: 4.781A pdb=" N SER C 162 " --> pdb=" O GLN C 134 " (cutoff:3.500A) Processing sheet with id=AE8, first strand: chain 'C' and resid 141 through 146 removed outlier: 3.547A pdb=" N LEU C 244 " --> pdb=" O LEU C 141 " (cutoff:3.500A) Processing sheet with id=AE9, first strand: chain 'C' and resid 311 through 319 removed outlier: 7.038A pdb=" N VAL C 595 " --> pdb=" O THR C 315 " (cutoff:3.500A) removed outlier: 4.630A pdb=" N ASN C 317 " --> pdb=" O GLY C 593 " (cutoff:3.500A) removed outlier: 6.855A pdb=" N GLY C 593 " --> pdb=" O ASN C 317 " (cutoff:3.500A) removed outlier: 4.627A pdb=" N GLY C 594 " --> pdb=" O GLN C 613 " (cutoff:3.500A) Processing sheet with id=AF1, first strand: chain 'C' and resid 325 through 327 removed outlier: 3.510A pdb=" N GLY C 550 " --> pdb=" O VAL C 539 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N PHE C 541 " --> pdb=" O GLY C 548 " (cutoff:3.500A) removed outlier: 5.465A pdb=" N ASP C 574 " --> pdb=" O ILE C 587 " (cutoff:3.500A) removed outlier: 4.164A pdb=" N ALA C 575 " --> pdb=" O GLY C 566 " (cutoff:3.500A) Processing sheet with id=AF2, first strand: chain 'C' and resid 355 through 358 removed outlier: 3.757A pdb=" N ASN C 394 " --> pdb=" O GLU C 516 " (cutoff:3.500A) removed outlier: 3.616A pdb=" N SER C 514 " --> pdb=" O TYR C 396 " (cutoff:3.500A) removed outlier: 3.662A pdb=" N VAL C 512 " --> pdb=" O ASP C 398 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N LEU C 513 " --> pdb=" O CYS C 432 " (cutoff:3.500A) removed outlier: 3.867A pdb=" N CYS C 432 " --> pdb=" O LEU C 513 " (cutoff:3.500A) Processing sheet with id=AF3, first strand: chain 'C' and resid 355 through 358 removed outlier: 3.757A pdb=" N ASN C 394 " --> pdb=" O GLU C 516 " (cutoff:3.500A) removed outlier: 3.616A pdb=" N SER C 514 " --> pdb=" O TYR C 396 " (cutoff:3.500A) removed outlier: 3.662A pdb=" N VAL C 512 " --> pdb=" O ASP C 398 " (cutoff:3.500A) Processing sheet with id=AF4, first strand: chain 'C' and resid 654 through 655 removed outlier: 6.149A pdb=" N GLU C 654 " --> pdb=" O ALA C 694 " (cutoff:3.500A) removed outlier: 8.462A pdb=" N THR C 696 " --> pdb=" O GLU C 654 " (cutoff:3.500A) Processing sheet with id=AF5, first strand: chain 'C' and resid 712 through 722 removed outlier: 6.618A pdb=" N ALA C 713 " --> pdb=" O ASN C1074 " (cutoff:3.500A) removed outlier: 7.131A pdb=" N ASN C1074 " --> pdb=" O ALA C 713 " (cutoff:3.500A) removed outlier: 5.968A pdb=" N GLU C1072 " --> pdb=" O PRO C 715 " (cutoff:3.500A) Processing sheet with id=AF6, first strand: chain 'C' and resid 712 through 722 removed outlier: 6.618A pdb=" N ALA C 713 " --> pdb=" O ASN C1074 " (cutoff:3.500A) removed outlier: 7.131A pdb=" N ASN C1074 " --> pdb=" O ALA C 713 " (cutoff:3.500A) removed outlier: 5.968A pdb=" N GLU C1072 " --> pdb=" O PRO C 715 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N GLY C1059 " --> pdb=" O ALA C1056 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N PHE C1052 " --> pdb=" O LEU C1063 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N MET C1050 " --> pdb=" O VAL C1065 " (cutoff:3.500A) removed outlier: 6.032A pdb=" N TYR C1067 " --> pdb=" O HIS C1048 " (cutoff:3.500A) removed outlier: 5.952A pdb=" N HIS C1048 " --> pdb=" O TYR C1067 " (cutoff:3.500A) Processing sheet with id=AF7, first strand: chain 'C' and resid 734 through 735 Processing sheet with id=AF8, first strand: chain 'C' and resid 1081 through 1082 Processing sheet with id=AF9, first strand: chain 'C' and resid 1094 through 1097 828 hydrogen bonds defined for protein. 2265 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: 11.75 Time building geometry restraints manager: 8.80 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.23 - 1.35: 8544 1.35 - 1.48: 7227 1.48 - 1.61: 11602 1.61 - 1.73: 0 1.73 - 1.86: 149 Bond restraints: 27522 Sorted by residual: bond pdb=" C1 NAG B1304 " pdb=" O5 NAG B1304 " ideal model delta sigma weight residual 1.406 1.475 -0.069 2.00e-02 2.50e+03 1.20e+01 bond pdb=" C1 NAG M 1 " pdb=" O5 NAG M 1 " ideal model delta sigma weight residual 1.406 1.450 -0.044 2.00e-02 2.50e+03 4.78e+00 bond pdb=" C1 NAG B1309 " pdb=" O5 NAG B1309 " ideal model delta sigma weight residual 1.406 1.444 -0.038 2.00e-02 2.50e+03 3.63e+00 bond pdb=" C1 NAG B1305 " pdb=" O5 NAG B1305 " ideal model delta sigma weight residual 1.406 1.442 -0.036 2.00e-02 2.50e+03 3.31e+00 bond pdb=" C1 NAG B1306 " pdb=" O5 NAG B1306 " ideal model delta sigma weight residual 1.406 1.442 -0.036 2.00e-02 2.50e+03 3.30e+00 ... (remaining 27517 not shown) Histogram of bond angle deviations from ideal: 0.00 - 1.73: 36475 1.73 - 3.46: 854 3.46 - 5.19: 94 5.19 - 6.92: 29 6.92 - 8.65: 5 Bond angle restraints: 37457 Sorted by residual: angle pdb=" N ILE C 332 " pdb=" CA ILE C 332 " pdb=" C ILE C 332 " ideal model delta sigma weight residual 107.18 113.37 -6.19 1.73e+00 3.34e-01 1.28e+01 angle pdb=" C ASN C 717 " pdb=" CA ASN C 717 " pdb=" CB ASN C 717 " ideal model delta sigma weight residual 113.33 105.68 7.65 2.26e+00 1.96e-01 1.15e+01 angle pdb=" N THR C 333 " pdb=" CA THR C 333 " pdb=" C THR C 333 " ideal model delta sigma weight residual 110.91 114.81 -3.90 1.17e+00 7.31e-01 1.11e+01 angle pdb=" C ASN C 717 " pdb=" N PHE C 718 " pdb=" CA PHE C 718 " ideal model delta sigma weight residual 121.62 127.43 -5.81 1.83e+00 2.99e-01 1.01e+01 angle pdb=" N ASN C 370 " pdb=" CA ASN C 370 " pdb=" C ASN C 370 " ideal model delta sigma weight residual 112.57 109.06 3.51 1.13e+00 7.83e-01 9.64e+00 ... (remaining 37452 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 24.76: 16109 24.76 - 49.51: 905 49.51 - 74.27: 127 74.27 - 99.03: 30 99.03 - 123.78: 7 Dihedral angle restraints: 17178 sinusoidal: 7473 harmonic: 9705 Sorted by residual: dihedral pdb=" CB CYS A 662 " pdb=" SG CYS A 662 " pdb=" SG CYS A 671 " pdb=" CB CYS A 671 " ideal model delta sinusoidal sigma weight residual 93.00 8.81 84.19 1 1.00e+01 1.00e-02 8.63e+01 dihedral pdb=" CB CYS C1082 " pdb=" SG CYS C1082 " pdb=" SG CYS C1126 " pdb=" CB CYS C1126 " ideal model delta sinusoidal sigma weight residual -86.00 -17.46 -68.54 1 1.00e+01 1.00e-02 6.09e+01 dihedral pdb=" CB CYS B 840 " pdb=" SG CYS B 840 " pdb=" SG CYS B 851 " pdb=" CB CYS B 851 " ideal model delta sinusoidal sigma weight residual 93.00 159.19 -66.19 1 1.00e+01 1.00e-02 5.73e+01 ... (remaining 17175 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.073: 3828 0.073 - 0.146: 550 0.146 - 0.219: 16 0.219 - 0.292: 1 0.292 - 0.365: 3 Chirality restraints: 4398 Sorted by residual: chirality pdb=" C1 NAG C1306 " pdb=" ND2 ASN C 282 " pdb=" C2 NAG C1306 " pdb=" O5 NAG C1306 " both_signs ideal model delta sigma weight residual False -2.40 -2.04 -0.36 2.00e-01 2.50e+01 3.32e+00 chirality pdb=" C1 NAG B1307 " pdb=" ND2 ASN B 616 " pdb=" C2 NAG B1307 " pdb=" O5 NAG B1307 " both_signs ideal model delta sigma weight residual False -2.40 -2.04 -0.36 2.00e-01 2.50e+01 3.18e+00 chirality pdb=" C1 NAG A1311 " pdb=" ND2 ASN A 603 " pdb=" C2 NAG A1311 " pdb=" O5 NAG A1311 " both_signs ideal model delta sigma weight residual False -2.40 -2.07 -0.33 2.00e-01 2.50e+01 2.78e+00 ... (remaining 4395 not shown) Planarity restraints: 4815 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CB ASN A 603 " -0.001 2.00e-02 2.50e+03 4.23e-02 2.23e+01 pdb=" CG ASN A 603 " -0.049 2.00e-02 2.50e+03 pdb=" OD1 ASN A 603 " 0.051 2.00e-02 2.50e+03 pdb=" ND2 ASN A 603 " -0.045 2.00e-02 2.50e+03 pdb=" C1 NAG A1311 " 0.044 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA GLU B 298 " 0.018 2.00e-02 2.50e+03 3.54e-02 1.25e+01 pdb=" C GLU B 298 " -0.061 2.00e-02 2.50e+03 pdb=" O GLU B 298 " 0.023 2.00e-02 2.50e+03 pdb=" N THR B 299 " 0.021 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C GLU B 224 " -0.039 5.00e-02 4.00e+02 5.97e-02 5.71e+00 pdb=" N PRO B 225 " 0.103 5.00e-02 4.00e+02 pdb=" CA PRO B 225 " -0.031 5.00e-02 4.00e+02 pdb=" CD PRO B 225 " -0.033 5.00e-02 4.00e+02 ... (remaining 4812 not shown) Histogram of nonbonded interaction distances: 2.17 - 2.72: 1145 2.72 - 3.26: 26105 3.26 - 3.81: 40154 3.81 - 4.35: 47911 4.35 - 4.90: 85175 Nonbonded interactions: 200490 Sorted by model distance: nonbonded pdb=" OH TYR C 756 " pdb=" OD1 ASP C 994 " model vdw 2.173 3.040 nonbonded pdb=" O GLY A 72 " pdb=" OG1 THR A 76 " model vdw 2.207 3.040 nonbonded pdb=" OG SER A 349 " pdb=" O ASN A 450 " model vdw 2.211 3.040 nonbonded pdb=" O CYS A 617 " pdb=" OG1 THR A 618 " model vdw 2.212 3.040 nonbonded pdb=" O CYS C 15 " pdb=" N ASN C 17 " model vdw 2.220 3.120 ... (remaining 200485 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 14 through 213 or resid 215 through 676 or resid 691 throu \ gh 1145 or resid 1301 through 1308)) selection = (chain 'B' and (resid 14 through 676 or resid 691 through 827 or resid 848 throu \ gh 1145 or resid 1301 through 1308)) selection = (chain 'C' and (resid 14 through 213 or resid 215 through 676 or resid 691 throu \ gh 827 or resid 848 through 1145 or resid 1301 through 1308)) } 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' selection = chain 'M' selection = chain 'N' selection = chain 'O' selection = chain 'P' selection = chain 'Q' selection = chain 'R' } 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: 5.750 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.010 Construct map_model_manager: 0.020 Extract box with map and model: 1.290 Check model and map are aligned: 0.210 Set scattering table: 0.260 Process input model: 65.880 Find NCS groups from input model: 2.240 Set up NCS constraints: 0.170 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: 0.010 Load rotamer database and sin/cos tables:2.920 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 78.760 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7733 moved from start: 0.0000 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.069 27622 Z= 0.163 Angle : 0.645 10.752 37716 Z= 0.315 Chirality : 0.047 0.365 4398 Planarity : 0.004 0.060 4771 Dihedral : 14.803 123.783 10817 Min Nonbonded Distance : 2.173 Molprobity Statistics. All-atom Clashscore : 7.13 Ramachandran Plot: Outliers : 0.27 % Allowed : 7.12 % Favored : 92.60 % Rotamer: Outliers : 0.03 % Allowed : 0.34 % Favored : 99.62 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.03 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.22 (0.14), residues: 3313 helix: 1.75 (0.22), residues: 632 sheet: -0.57 (0.21), residues: 632 loop : -1.84 (0.12), residues: 2049 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.001 TRP C 436 HIS 0.003 0.000 HIS B1101 PHE 0.017 0.001 PHE B 906 TYR 0.013 0.001 TYR C1067 ARG 0.004 0.000 ARG B 237 Details of bonding type rmsd link_NAG-ASN : bond 0.00737 ( 44) link_NAG-ASN : angle 3.26819 ( 132) link_BETA1-4 : bond 0.00389 ( 15) link_BETA1-4 : angle 1.30765 ( 45) hydrogen bonds : bond 0.22377 ( 797) hydrogen bonds : angle 7.87086 ( 2265) SS BOND : bond 0.00440 ( 41) SS BOND : angle 1.55535 ( 82) covalent geometry : bond 0.00340 (27522) covalent geometry : angle 0.61199 (37457) *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6626 Ramachandran restraints generated. 3313 Oldfield, 0 Emsley, 3313 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6626 Ramachandran restraints generated. 3313 Oldfield, 0 Emsley, 3313 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 184 residues out of total 2903 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 1 poor density : 183 time to evaluate : 4.931 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 365 TYR cc_start: 0.8716 (m-80) cc_final: 0.8493 (m-80) REVERT: A 595 VAL cc_start: 0.7189 (p) cc_final: 0.6823 (p) outliers start: 1 outliers final: 0 residues processed: 184 average time/residue: 0.4028 time to fit residues: 120.0229 Evaluate side-chains 100 residues out of total 2903 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 100 time to evaluate : 3.152 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 331 random chunks: chunk 279 optimal weight: 6.9990 chunk 250 optimal weight: 0.0370 chunk 139 optimal weight: 0.7980 chunk 85 optimal weight: 3.9990 chunk 169 optimal weight: 0.0980 chunk 134 optimal weight: 6.9990 chunk 259 optimal weight: 3.9990 chunk 100 optimal weight: 0.6980 chunk 157 optimal weight: 0.0870 chunk 193 optimal weight: 5.9990 chunk 300 optimal weight: 5.9990 overall best weight: 0.3436 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 360 ASN ** B 409 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 784 GLN B 901 GLN B1002 GLN C 81 ASN C 613 GLN ** C 762 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3686 r_free = 0.3686 target = 0.070751 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 49)----------------| | r_work = 0.3006 r_free = 0.3006 target = 0.043679 restraints weight = 117953.951| |-----------------------------------------------------------------------------| r_work (start): 0.2875 rms_B_bonded: 5.22 r_work (final): 0.2875 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8490 moved from start: 0.1160 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.039 27622 Z= 0.115 Angle : 0.610 11.039 37716 Z= 0.306 Chirality : 0.045 0.258 4398 Planarity : 0.004 0.070 4771 Dihedral : 9.068 113.262 4824 Min Nonbonded Distance : 2.393 Molprobity Statistics. All-atom Clashscore : 6.83 Ramachandran Plot: Outliers : 0.24 % Allowed : 6.67 % Favored : 93.09 % Rotamer: Outliers : 0.28 % Allowed : 6.17 % Favored : 93.56 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.03 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.06 (0.14), residues: 3313 helix: 1.95 (0.22), residues: 643 sheet: -0.39 (0.21), residues: 617 loop : -1.80 (0.13), residues: 2053 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP C 436 HIS 0.006 0.001 HIS B 519 PHE 0.015 0.001 PHE A 400 TYR 0.018 0.001 TYR C1067 ARG 0.006 0.000 ARG B1019 Details of bonding type rmsd link_NAG-ASN : bond 0.00576 ( 44) link_NAG-ASN : angle 2.61590 ( 132) link_BETA1-4 : bond 0.00570 ( 15) link_BETA1-4 : angle 1.08769 ( 45) hydrogen bonds : bond 0.04721 ( 797) hydrogen bonds : angle 5.85063 ( 2265) SS BOND : bond 0.00373 ( 41) SS BOND : angle 1.23169 ( 82) covalent geometry : bond 0.00239 (27522) covalent geometry : angle 0.58811 (37457) *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6626 Ramachandran restraints generated. 3313 Oldfield, 0 Emsley, 3313 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6626 Ramachandran restraints generated. 3313 Oldfield, 0 Emsley, 3313 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 115 residues out of total 2903 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 8 poor density : 107 time to evaluate : 2.919 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 378 LYS cc_start: 0.8549 (tptp) cc_final: 0.8213 (tptp) REVERT: A 571 ASP cc_start: 0.8988 (m-30) cc_final: 0.8743 (t0) REVERT: A 740 MET cc_start: 0.9015 (tpp) cc_final: 0.8788 (mtp) REVERT: A 759 PHE cc_start: 0.8667 (m-80) cc_final: 0.8356 (m-80) REVERT: B 53 ASP cc_start: 0.8207 (t0) cc_final: 0.7953 (t0) REVERT: C 717 ASN cc_start: 0.8739 (OUTLIER) cc_final: 0.8528 (m-40) REVERT: C 900 MET cc_start: 0.8586 (mtt) cc_final: 0.8220 (mtt) outliers start: 8 outliers final: 1 residues processed: 114 average time/residue: 0.3954 time to fit residues: 74.8432 Evaluate side-chains 89 residues out of total 2903 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 2 poor density : 87 time to evaluate : 2.627 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 369 TYR Chi-restraints excluded: chain C residue 717 ASN Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 331 random chunks: chunk 300 optimal weight: 20.0000 chunk 115 optimal weight: 6.9990 chunk 5 optimal weight: 6.9990 chunk 154 optimal weight: 6.9990 chunk 242 optimal weight: 10.0000 chunk 214 optimal weight: 0.9990 chunk 261 optimal weight: 20.0000 chunk 143 optimal weight: 10.0000 chunk 78 optimal weight: 3.9990 chunk 68 optimal weight: 0.9980 chunk 269 optimal weight: 6.9990 overall best weight: 3.9988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 409 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B1106 GLN ** C 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 762 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3616 r_free = 0.3616 target = 0.067290 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 38)----------------| | r_work = 0.2898 r_free = 0.2898 target = 0.040076 restraints weight = 119281.942| |-----------------------------------------------------------------------------| r_work (start): 0.2765 rms_B_bonded: 5.16 r_work (final): 0.2765 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8628 moved from start: 0.1793 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.067 27622 Z= 0.264 Angle : 0.677 10.346 37716 Z= 0.341 Chirality : 0.046 0.253 4398 Planarity : 0.004 0.073 4771 Dihedral : 7.874 109.813 4824 Min Nonbonded Distance : 2.365 Molprobity Statistics. All-atom Clashscore : 7.68 Ramachandran Plot: Outliers : 0.24 % Allowed : 8.00 % Favored : 91.76 % Rotamer: Outliers : 0.72 % Allowed : 10.23 % Favored : 89.05 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.03 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.15 (0.14), residues: 3313 helix: 1.86 (0.21), residues: 650 sheet: -0.48 (0.21), residues: 625 loop : -1.86 (0.13), residues: 2038 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.020 0.002 TRP A 258 HIS 0.004 0.001 HIS B1064 PHE 0.022 0.001 PHE B 906 TYR 0.018 0.001 TYR C 351 ARG 0.004 0.000 ARG B 408 Details of bonding type rmsd link_NAG-ASN : bond 0.00563 ( 44) link_NAG-ASN : angle 2.63969 ( 132) link_BETA1-4 : bond 0.00199 ( 15) link_BETA1-4 : angle 1.30707 ( 45) hydrogen bonds : bond 0.05571 ( 797) hydrogen bonds : angle 5.56245 ( 2265) SS BOND : bond 0.00429 ( 41) SS BOND : angle 1.51022 ( 82) covalent geometry : bond 0.00601 (27522) covalent geometry : angle 0.65561 (37457) *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6626 Ramachandran restraints generated. 3313 Oldfield, 0 Emsley, 3313 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6626 Ramachandran restraints generated. 3313 Oldfield, 0 Emsley, 3313 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 105 residues out of total 2903 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 21 poor density : 84 time to evaluate : 3.097 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 571 ASP cc_start: 0.8945 (m-30) cc_final: 0.8703 (t0) REVERT: A 740 MET cc_start: 0.9306 (tpp) cc_final: 0.9042 (mtp) REVERT: B 53 ASP cc_start: 0.8572 (t0) cc_final: 0.8274 (t70) REVERT: B 390 LEU cc_start: 0.9337 (mm) cc_final: 0.9043 (mt) REVERT: B 394 ASN cc_start: 0.9171 (m110) cc_final: 0.8638 (t0) REVERT: B 408 ARG cc_start: 0.9399 (ttp80) cc_final: 0.9195 (ttp80) REVERT: B 773 GLU cc_start: 0.9006 (tp30) cc_final: 0.8586 (tm-30) REVERT: B 780 GLU cc_start: 0.8416 (mt-10) cc_final: 0.8006 (mt-10) outliers start: 21 outliers final: 12 residues processed: 98 average time/residue: 0.3621 time to fit residues: 61.7130 Evaluate side-chains 88 residues out of total 2903 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 12 poor density : 76 time to evaluate : 2.690 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 258 TRP Chi-restraints excluded: chain A residue 369 TYR Chi-restraints excluded: chain A residue 392 PHE Chi-restraints excluded: chain A residue 515 PHE Chi-restraints excluded: chain A residue 918 GLU Chi-restraints excluded: chain A residue 1050 MET Chi-restraints excluded: chain B residue 153 MET Chi-restraints excluded: chain B residue 197 ILE Chi-restraints excluded: chain B residue 395 VAL Chi-restraints excluded: chain B residue 786 LYS Chi-restraints excluded: chain C residue 90 VAL Chi-restraints excluded: chain C residue 826 VAL Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 331 random chunks: chunk 207 optimal weight: 2.9990 chunk 164 optimal weight: 7.9990 chunk 268 optimal weight: 9.9990 chunk 17 optimal weight: 2.9990 chunk 194 optimal weight: 4.9990 chunk 208 optimal weight: 0.9980 chunk 299 optimal weight: 5.9990 chunk 88 optimal weight: 0.5980 chunk 102 optimal weight: 2.9990 chunk 240 optimal weight: 8.9990 chunk 178 optimal weight: 2.9990 overall best weight: 2.1186 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 409 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 81 ASN ** C 99 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 762 GLN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3624 r_free = 0.3624 target = 0.067853 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 52)----------------| | r_work = 0.2906 r_free = 0.2906 target = 0.040456 restraints weight = 119674.863| |-----------------------------------------------------------------------------| r_work (start): 0.2786 rms_B_bonded: 5.23 r_work (final): 0.2786 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8632 moved from start: 0.1921 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.046 27622 Z= 0.150 Angle : 0.583 9.893 37716 Z= 0.294 Chirality : 0.044 0.263 4398 Planarity : 0.004 0.067 4771 Dihedral : 7.098 105.384 4824 Min Nonbonded Distance : 2.445 Molprobity Statistics. All-atom Clashscore : 6.79 Ramachandran Plot: Outliers : 0.27 % Allowed : 7.12 % Favored : 92.60 % Rotamer: Outliers : 1.03 % Allowed : 11.85 % Favored : 87.12 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.03 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.03 (0.14), residues: 3313 helix: 2.07 (0.21), residues: 655 sheet: -0.38 (0.21), residues: 618 loop : -1.83 (0.13), residues: 2040 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.001 TRP C 436 HIS 0.004 0.001 HIS A1088 PHE 0.019 0.001 PHE C 133 TYR 0.018 0.001 TYR C1067 ARG 0.006 0.000 ARG C 158 Details of bonding type rmsd link_NAG-ASN : bond 0.00409 ( 44) link_NAG-ASN : angle 2.37764 ( 132) link_BETA1-4 : bond 0.00219 ( 15) link_BETA1-4 : angle 1.11385 ( 45) hydrogen bonds : bond 0.04402 ( 797) hydrogen bonds : angle 5.26166 ( 2265) SS BOND : bond 0.00374 ( 41) SS BOND : angle 1.47913 ( 82) covalent geometry : bond 0.00342 (27522) covalent geometry : angle 0.56266 (37457) *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6626 Ramachandran restraints generated. 3313 Oldfield, 0 Emsley, 3313 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6626 Ramachandran restraints generated. 3313 Oldfield, 0 Emsley, 3313 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 118 residues out of total 2903 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 30 poor density : 88 time to evaluate : 2.819 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 378 LYS cc_start: 0.8490 (tptp) cc_final: 0.8155 (tptt) REVERT: A 571 ASP cc_start: 0.8933 (m-30) cc_final: 0.8678 (t0) REVERT: A 759 PHE cc_start: 0.8646 (m-80) cc_final: 0.8356 (m-80) REVERT: B 53 ASP cc_start: 0.8727 (t0) cc_final: 0.8376 (t70) REVERT: B 376 THR cc_start: 0.9535 (OUTLIER) cc_final: 0.9319 (p) REVERT: B 394 ASN cc_start: 0.9146 (m110) cc_final: 0.8628 (t0) REVERT: B 408 ARG cc_start: 0.9425 (ttp80) cc_final: 0.9206 (ttp80) REVERT: B 773 GLU cc_start: 0.8948 (tp30) cc_final: 0.8600 (tm-30) REVERT: B 780 GLU cc_start: 0.8253 (mt-10) cc_final: 0.8002 (mt-10) REVERT: C 762 GLN cc_start: 0.9273 (OUTLIER) cc_final: 0.8920 (mm-40) REVERT: C 900 MET cc_start: 0.8747 (mtt) cc_final: 0.8366 (mtt) outliers start: 30 outliers final: 12 residues processed: 114 average time/residue: 0.3613 time to fit residues: 70.4751 Evaluate side-chains 99 residues out of total 2903 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 14 poor density : 85 time to evaluate : 2.835 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 258 TRP Chi-restraints excluded: chain A residue 392 PHE Chi-restraints excluded: chain A residue 882 ILE Chi-restraints excluded: chain A residue 918 GLU Chi-restraints excluded: chain B residue 153 MET Chi-restraints excluded: chain B residue 197 ILE Chi-restraints excluded: chain B residue 376 THR Chi-restraints excluded: chain B residue 395 VAL Chi-restraints excluded: chain B residue 410 ILE Chi-restraints excluded: chain B residue 432 CYS Chi-restraints excluded: chain B residue 786 LYS Chi-restraints excluded: chain C residue 524 VAL Chi-restraints excluded: chain C residue 762 GLN Chi-restraints excluded: chain C residue 823 PHE Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 331 random chunks: chunk 44 optimal weight: 3.9990 chunk 224 optimal weight: 5.9990 chunk 32 optimal weight: 3.9990 chunk 166 optimal weight: 5.9990 chunk 200 optimal weight: 0.0030 chunk 11 optimal weight: 10.0000 chunk 162 optimal weight: 10.0000 chunk 314 optimal weight: 7.9990 chunk 298 optimal weight: 0.5980 chunk 313 optimal weight: 0.8980 chunk 92 optimal weight: 0.8980 overall best weight: 1.2792 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 314 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A1064 HIS ** B 409 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 81 ASN C 762 GLN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3636 r_free = 0.3636 target = 0.068239 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 39)----------------| | r_work = 0.2926 r_free = 0.2926 target = 0.040839 restraints weight = 118075.314| |-----------------------------------------------------------------------------| r_work (start): 0.2805 rms_B_bonded: 5.23 r_work (final): 0.2805 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8620 moved from start: 0.2014 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.033 27622 Z= 0.115 Angle : 0.566 9.519 37716 Z= 0.284 Chirality : 0.044 0.266 4398 Planarity : 0.004 0.061 4771 Dihedral : 6.754 104.519 4824 Min Nonbonded Distance : 2.479 Molprobity Statistics. All-atom Clashscore : 6.64 Ramachandran Plot: Outliers : 0.27 % Allowed : 6.97 % Favored : 92.76 % Rotamer: Outliers : 1.07 % Allowed : 12.92 % Favored : 86.01 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.06 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.93 (0.15), residues: 3313 helix: 2.16 (0.21), residues: 661 sheet: -0.36 (0.21), residues: 625 loop : -1.77 (0.13), residues: 2027 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRP C 436 HIS 0.003 0.000 HIS A1088 PHE 0.011 0.001 PHE A 392 TYR 0.018 0.001 TYR C1067 ARG 0.003 0.000 ARG B 408 Details of bonding type rmsd link_NAG-ASN : bond 0.00411 ( 44) link_NAG-ASN : angle 2.36748 ( 132) link_BETA1-4 : bond 0.00327 ( 15) link_BETA1-4 : angle 1.16372 ( 45) hydrogen bonds : bond 0.04051 ( 797) hydrogen bonds : angle 5.07971 ( 2265) SS BOND : bond 0.00354 ( 41) SS BOND : angle 1.29625 ( 82) covalent geometry : bond 0.00258 (27522) covalent geometry : angle 0.54530 (37457) *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6626 Ramachandran restraints generated. 3313 Oldfield, 0 Emsley, 3313 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6626 Ramachandran restraints generated. 3313 Oldfield, 0 Emsley, 3313 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 118 residues out of total 2903 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 31 poor density : 87 time to evaluate : 2.764 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 571 ASP cc_start: 0.8949 (m-30) cc_final: 0.8683 (t0) REVERT: A 740 MET cc_start: 0.9108 (mtp) cc_final: 0.8840 (mtp) REVERT: A 759 PHE cc_start: 0.8658 (m-80) cc_final: 0.8343 (m-80) REVERT: B 53 ASP cc_start: 0.8805 (t0) cc_final: 0.8528 (t70) REVERT: B 376 THR cc_start: 0.9525 (OUTLIER) cc_final: 0.9307 (p) REVERT: B 394 ASN cc_start: 0.9145 (m110) cc_final: 0.8625 (t0) REVERT: B 408 ARG cc_start: 0.9442 (ttp80) cc_final: 0.9213 (ttp80) REVERT: B 773 GLU cc_start: 0.8951 (tp30) cc_final: 0.8597 (tm-30) REVERT: B 780 GLU cc_start: 0.8246 (mt-10) cc_final: 0.7983 (mt-10) REVERT: C 173 GLN cc_start: 0.9408 (mp10) cc_final: 0.9058 (tp40) REVERT: C 900 MET cc_start: 0.8709 (mtt) cc_final: 0.8319 (mtt) outliers start: 31 outliers final: 14 residues processed: 112 average time/residue: 0.3602 time to fit residues: 69.1334 Evaluate side-chains 96 residues out of total 2903 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 15 poor density : 81 time to evaluate : 3.041 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 258 TRP Chi-restraints excluded: chain A residue 392 PHE Chi-restraints excluded: chain A residue 882 ILE Chi-restraints excluded: chain A residue 918 GLU Chi-restraints excluded: chain B residue 153 MET Chi-restraints excluded: chain B residue 376 THR Chi-restraints excluded: chain B residue 392 PHE Chi-restraints excluded: chain B residue 395 VAL Chi-restraints excluded: chain B residue 410 ILE Chi-restraints excluded: chain B residue 432 CYS Chi-restraints excluded: chain B residue 500 THR Chi-restraints excluded: chain B residue 786 LYS Chi-restraints excluded: chain B residue 1104 VAL Chi-restraints excluded: chain C residue 524 VAL Chi-restraints excluded: chain C residue 823 PHE Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 331 random chunks: chunk 314 optimal weight: 4.9990 chunk 257 optimal weight: 30.0000 chunk 63 optimal weight: 1.9990 chunk 100 optimal weight: 5.9990 chunk 181 optimal weight: 10.0000 chunk 94 optimal weight: 0.9990 chunk 3 optimal weight: 7.9990 chunk 213 optimal weight: 1.9990 chunk 59 optimal weight: 2.9990 chunk 194 optimal weight: 5.9990 chunk 234 optimal weight: 0.9990 overall best weight: 1.7990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 314 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 409 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 81 ASN C 901 GLN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3630 r_free = 0.3630 target = 0.067842 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 56)----------------| | r_work = 0.2922 r_free = 0.2922 target = 0.040712 restraints weight = 119148.054| |-----------------------------------------------------------------------------| r_work (start): 0.2797 rms_B_bonded: 5.17 r_work (final): 0.2797 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8628 moved from start: 0.2159 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.055 27622 Z= 0.136 Angle : 0.579 12.544 37716 Z= 0.290 Chirality : 0.044 0.264 4398 Planarity : 0.004 0.060 4771 Dihedral : 6.480 103.801 4824 Min Nonbonded Distance : 2.484 Molprobity Statistics. All-atom Clashscore : 6.51 Ramachandran Plot: Outliers : 0.27 % Allowed : 7.18 % Favored : 92.54 % Rotamer: Outliers : 1.03 % Allowed : 13.68 % Favored : 85.29 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.06 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.90 (0.15), residues: 3313 helix: 2.18 (0.21), residues: 661 sheet: -0.35 (0.21), residues: 627 loop : -1.75 (0.13), residues: 2025 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRP C 436 HIS 0.003 0.001 HIS A1088 PHE 0.010 0.001 PHE A 392 TYR 0.017 0.001 TYR C1067 ARG 0.002 0.000 ARG B 408 Details of bonding type rmsd link_NAG-ASN : bond 0.00400 ( 44) link_NAG-ASN : angle 2.50581 ( 132) link_BETA1-4 : bond 0.00248 ( 15) link_BETA1-4 : angle 1.16256 ( 45) hydrogen bonds : bond 0.04050 ( 797) hydrogen bonds : angle 4.97106 ( 2265) SS BOND : bond 0.00428 ( 41) SS BOND : angle 1.73177 ( 82) covalent geometry : bond 0.00310 (27522) covalent geometry : angle 0.55403 (37457) *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6626 Ramachandran restraints generated. 3313 Oldfield, 0 Emsley, 3313 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6626 Ramachandran restraints generated. 3313 Oldfield, 0 Emsley, 3313 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 112 residues out of total 2903 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 30 poor density : 82 time to evaluate : 2.946 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 571 ASP cc_start: 0.8934 (m-30) cc_final: 0.8680 (t0) REVERT: A 740 MET cc_start: 0.9137 (mtp) cc_final: 0.8841 (mtp) REVERT: A 759 PHE cc_start: 0.8693 (m-80) cc_final: 0.8358 (m-80) REVERT: B 53 ASP cc_start: 0.8856 (t0) cc_final: 0.8603 (t70) REVERT: B 376 THR cc_start: 0.9527 (OUTLIER) cc_final: 0.9293 (p) REVERT: B 394 ASN cc_start: 0.9148 (m110) cc_final: 0.8625 (t0) REVERT: B 408 ARG cc_start: 0.9458 (ttp80) cc_final: 0.9221 (ttp80) REVERT: B 773 GLU cc_start: 0.8964 (tp30) cc_final: 0.8605 (tm-30) REVERT: C 173 GLN cc_start: 0.9429 (mp10) cc_final: 0.9089 (tp40) REVERT: C 900 MET cc_start: 0.8732 (mtt) cc_final: 0.8346 (mtt) outliers start: 30 outliers final: 16 residues processed: 109 average time/residue: 0.3670 time to fit residues: 68.8283 Evaluate side-chains 97 residues out of total 2903 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 17 poor density : 80 time to evaluate : 2.876 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 258 TRP Chi-restraints excluded: chain A residue 392 PHE Chi-restraints excluded: chain A residue 882 ILE Chi-restraints excluded: chain A residue 918 GLU Chi-restraints excluded: chain B residue 153 MET Chi-restraints excluded: chain B residue 376 THR Chi-restraints excluded: chain B residue 392 PHE Chi-restraints excluded: chain B residue 395 VAL Chi-restraints excluded: chain B residue 432 CYS Chi-restraints excluded: chain B residue 500 THR Chi-restraints excluded: chain B residue 630 THR Chi-restraints excluded: chain B residue 786 LYS Chi-restraints excluded: chain B residue 1104 VAL Chi-restraints excluded: chain C residue 524 VAL Chi-restraints excluded: chain C residue 617 CYS Chi-restraints excluded: chain C residue 738 CYS Chi-restraints excluded: chain C residue 823 PHE Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 331 random chunks: chunk 58 optimal weight: 9.9990 chunk 251 optimal weight: 9.9990 chunk 17 optimal weight: 1.9990 chunk 318 optimal weight: 1.9990 chunk 208 optimal weight: 0.6980 chunk 51 optimal weight: 9.9990 chunk 185 optimal weight: 5.9990 chunk 59 optimal weight: 2.9990 chunk 36 optimal weight: 3.9990 chunk 243 optimal weight: 0.0000 chunk 54 optimal weight: 3.9990 overall best weight: 1.5390 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 314 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 409 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 81 ASN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3633 r_free = 0.3633 target = 0.067951 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 47)----------------| | r_work = 0.2923 r_free = 0.2923 target = 0.040632 restraints weight = 119114.668| |-----------------------------------------------------------------------------| r_work (start): 0.2800 rms_B_bonded: 5.22 r_work (final): 0.2800 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8625 moved from start: 0.2259 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.044 27622 Z= 0.123 Angle : 0.572 12.419 37716 Z= 0.285 Chirality : 0.044 0.261 4398 Planarity : 0.004 0.060 4771 Dihedral : 6.207 103.038 4824 Min Nonbonded Distance : 2.492 Molprobity Statistics. All-atom Clashscore : 6.59 Ramachandran Plot: Outliers : 0.24 % Allowed : 7.12 % Favored : 92.64 % Rotamer: Outliers : 1.17 % Allowed : 13.99 % Favored : 84.84 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.06 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.86 (0.15), residues: 3313 helix: 2.25 (0.21), residues: 655 sheet: -0.26 (0.21), residues: 621 loop : -1.74 (0.13), residues: 2037 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRP C 436 HIS 0.003 0.000 HIS A1088 PHE 0.013 0.001 PHE C 201 TYR 0.016 0.001 TYR C1067 ARG 0.003 0.000 ARG A 509 Details of bonding type rmsd link_NAG-ASN : bond 0.00444 ( 44) link_NAG-ASN : angle 2.32059 ( 132) link_BETA1-4 : bond 0.00299 ( 15) link_BETA1-4 : angle 1.11041 ( 45) hydrogen bonds : bond 0.03913 ( 797) hydrogen bonds : angle 4.85983 ( 2265) SS BOND : bond 0.00402 ( 41) SS BOND : angle 1.48132 ( 82) covalent geometry : bond 0.00282 (27522) covalent geometry : angle 0.55109 (37457) *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6626 Ramachandran restraints generated. 3313 Oldfield, 0 Emsley, 3313 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6626 Ramachandran restraints generated. 3313 Oldfield, 0 Emsley, 3313 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 115 residues out of total 2903 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 34 poor density : 81 time to evaluate : 2.953 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 571 ASP cc_start: 0.8938 (m-30) cc_final: 0.8689 (t0) REVERT: A 740 MET cc_start: 0.9106 (mtp) cc_final: 0.8872 (mtp) REVERT: A 759 PHE cc_start: 0.8653 (m-80) cc_final: 0.8318 (m-80) REVERT: B 53 ASP cc_start: 0.8895 (t0) cc_final: 0.8638 (t70) REVERT: B 376 THR cc_start: 0.9519 (OUTLIER) cc_final: 0.9280 (p) REVERT: B 394 ASN cc_start: 0.9137 (m110) cc_final: 0.8882 (m-40) REVERT: B 408 ARG cc_start: 0.9468 (ttp80) cc_final: 0.9231 (ttp80) REVERT: B 773 GLU cc_start: 0.8966 (tp30) cc_final: 0.8597 (tm-30) REVERT: B 780 GLU cc_start: 0.8358 (OUTLIER) cc_final: 0.8067 (mt-10) REVERT: C 173 GLN cc_start: 0.9440 (mp10) cc_final: 0.9107 (tp40) REVERT: C 660 TYR cc_start: 0.8584 (OUTLIER) cc_final: 0.7551 (p90) REVERT: C 900 MET cc_start: 0.8747 (mtt) cc_final: 0.8362 (mtt) outliers start: 34 outliers final: 21 residues processed: 111 average time/residue: 0.3419 time to fit residues: 65.7206 Evaluate side-chains 105 residues out of total 2903 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 24 poor density : 81 time to evaluate : 2.882 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 258 TRP Chi-restraints excluded: chain A residue 392 PHE Chi-restraints excluded: chain A residue 882 ILE Chi-restraints excluded: chain A residue 918 GLU Chi-restraints excluded: chain A residue 1129 VAL Chi-restraints excluded: chain B residue 153 MET Chi-restraints excluded: chain B residue 197 ILE Chi-restraints excluded: chain B residue 353 TRP Chi-restraints excluded: chain B residue 376 THR Chi-restraints excluded: chain B residue 392 PHE Chi-restraints excluded: chain B residue 395 VAL Chi-restraints excluded: chain B residue 410 ILE Chi-restraints excluded: chain B residue 432 CYS Chi-restraints excluded: chain B residue 500 THR Chi-restraints excluded: chain B residue 630 THR Chi-restraints excluded: chain B residue 780 GLU Chi-restraints excluded: chain B residue 1104 VAL Chi-restraints excluded: chain C residue 127 VAL Chi-restraints excluded: chain C residue 524 VAL Chi-restraints excluded: chain C residue 617 CYS Chi-restraints excluded: chain C residue 660 TYR Chi-restraints excluded: chain C residue 738 CYS Chi-restraints excluded: chain C residue 823 PHE Chi-restraints excluded: chain C residue 878 LEU Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 331 random chunks: chunk 89 optimal weight: 0.9990 chunk 92 optimal weight: 4.9990 chunk 38 optimal weight: 5.9990 chunk 76 optimal weight: 0.4980 chunk 294 optimal weight: 0.8980 chunk 200 optimal weight: 0.4980 chunk 315 optimal weight: 6.9990 chunk 182 optimal weight: 2.9990 chunk 132 optimal weight: 6.9990 chunk 272 optimal weight: 0.2980 chunk 304 optimal weight: 5.9990 overall best weight: 0.6382 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 314 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 409 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 81 ASN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3650 r_free = 0.3650 target = 0.068618 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 49)----------------| | r_work = 0.2957 r_free = 0.2957 target = 0.041638 restraints weight = 119004.658| |-----------------------------------------------------------------------------| r_work (start): 0.2835 rms_B_bonded: 5.20 r_work (final): 0.2835 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8599 moved from start: 0.2357 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.056 27622 Z= 0.097 Angle : 0.556 12.525 37716 Z= 0.277 Chirality : 0.044 0.303 4398 Planarity : 0.004 0.061 4771 Dihedral : 5.888 101.413 4824 Min Nonbonded Distance : 2.504 Molprobity Statistics. All-atom Clashscore : 6.15 Ramachandran Plot: Outliers : 0.24 % Allowed : 6.79 % Favored : 92.97 % Rotamer: Outliers : 1.03 % Allowed : 14.40 % Favored : 84.57 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.03 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.74 (0.15), residues: 3313 helix: 2.34 (0.21), residues: 649 sheet: -0.13 (0.21), residues: 606 loop : -1.66 (0.13), residues: 2058 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRP C 436 HIS 0.003 0.000 HIS A1088 PHE 0.013 0.001 PHE A 392 TYR 0.016 0.001 TYR C1067 ARG 0.002 0.000 ARG B 408 Details of bonding type rmsd link_NAG-ASN : bond 0.00444 ( 44) link_NAG-ASN : angle 2.21949 ( 132) link_BETA1-4 : bond 0.00418 ( 15) link_BETA1-4 : angle 1.10100 ( 45) hydrogen bonds : bond 0.03414 ( 797) hydrogen bonds : angle 4.68798 ( 2265) SS BOND : bond 0.00390 ( 41) SS BOND : angle 1.24523 ( 82) covalent geometry : bond 0.00216 (27522) covalent geometry : angle 0.53787 (37457) *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6626 Ramachandran restraints generated. 3313 Oldfield, 0 Emsley, 3313 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6626 Ramachandran restraints generated. 3313 Oldfield, 0 Emsley, 3313 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 125 residues out of total 2903 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 30 poor density : 95 time to evaluate : 2.932 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 571 ASP cc_start: 0.8935 (m-30) cc_final: 0.8685 (t0) REVERT: A 740 MET cc_start: 0.9076 (mtp) cc_final: 0.8838 (mtp) REVERT: A 759 PHE cc_start: 0.8650 (m-80) cc_final: 0.8316 (m-80) REVERT: B 53 ASP cc_start: 0.8896 (t0) cc_final: 0.8655 (t70) REVERT: B 376 THR cc_start: 0.9505 (OUTLIER) cc_final: 0.9265 (p) REVERT: B 394 ASN cc_start: 0.9102 (m110) cc_final: 0.8865 (m-40) REVERT: B 408 ARG cc_start: 0.9469 (ttp80) cc_final: 0.9212 (ttp80) REVERT: B 773 GLU cc_start: 0.8954 (tp30) cc_final: 0.8600 (tm-30) REVERT: B 780 GLU cc_start: 0.8278 (OUTLIER) cc_final: 0.8013 (mt-10) REVERT: C 104 TRP cc_start: 0.8288 (m-90) cc_final: 0.7799 (m-90) REVERT: C 173 GLN cc_start: 0.9440 (mp10) cc_final: 0.9098 (tp40) REVERT: C 660 TYR cc_start: 0.8567 (OUTLIER) cc_final: 0.7408 (p90) outliers start: 30 outliers final: 20 residues processed: 121 average time/residue: 0.3397 time to fit residues: 71.5037 Evaluate side-chains 108 residues out of total 2903 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 23 poor density : 85 time to evaluate : 3.010 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 258 TRP Chi-restraints excluded: chain A residue 392 PHE Chi-restraints excluded: chain A residue 882 ILE Chi-restraints excluded: chain A residue 1129 VAL Chi-restraints excluded: chain B residue 153 MET Chi-restraints excluded: chain B residue 197 ILE Chi-restraints excluded: chain B residue 353 TRP Chi-restraints excluded: chain B residue 376 THR Chi-restraints excluded: chain B residue 392 PHE Chi-restraints excluded: chain B residue 395 VAL Chi-restraints excluded: chain B residue 410 ILE Chi-restraints excluded: chain B residue 432 CYS Chi-restraints excluded: chain B residue 500 THR Chi-restraints excluded: chain B residue 630 THR Chi-restraints excluded: chain B residue 780 GLU Chi-restraints excluded: chain B residue 1104 VAL Chi-restraints excluded: chain C residue 127 VAL Chi-restraints excluded: chain C residue 524 VAL Chi-restraints excluded: chain C residue 569 ILE Chi-restraints excluded: chain C residue 617 CYS Chi-restraints excluded: chain C residue 660 TYR Chi-restraints excluded: chain C residue 738 CYS Chi-restraints excluded: chain C residue 878 LEU Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 331 random chunks: chunk 169 optimal weight: 0.0670 chunk 25 optimal weight: 7.9990 chunk 16 optimal weight: 30.0000 chunk 235 optimal weight: 9.9990 chunk 123 optimal weight: 20.0000 chunk 114 optimal weight: 0.5980 chunk 7 optimal weight: 0.9990 chunk 92 optimal weight: 5.9990 chunk 67 optimal weight: 6.9990 chunk 226 optimal weight: 6.9990 chunk 205 optimal weight: 5.9990 overall best weight: 2.7324 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 99 ASN ** A 314 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 804 GLN ** B 409 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 81 ASN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3618 r_free = 0.3618 target = 0.067338 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 37)----------------| | r_work = 0.2900 r_free = 0.2900 target = 0.039953 restraints weight = 119645.457| |-----------------------------------------------------------------------------| r_work (start): 0.2780 rms_B_bonded: 5.23 r_work (final): 0.2780 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8648 moved from start: 0.2470 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.041 27622 Z= 0.177 Angle : 0.590 11.570 37716 Z= 0.294 Chirality : 0.045 0.300 4398 Planarity : 0.004 0.058 4771 Dihedral : 5.928 101.438 4824 Min Nonbonded Distance : 2.478 Molprobity Statistics. All-atom Clashscore : 6.94 Ramachandran Plot: Outliers : 0.24 % Allowed : 7.58 % Favored : 92.18 % Rotamer: Outliers : 0.96 % Allowed : 14.85 % Favored : 84.19 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.03 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.84 (0.15), residues: 3313 helix: 2.20 (0.21), residues: 661 sheet: -0.23 (0.21), residues: 622 loop : -1.73 (0.13), residues: 2030 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRP C 436 HIS 0.003 0.001 HIS B1064 PHE 0.028 0.001 PHE C 201 TYR 0.015 0.001 TYR C1067 ARG 0.005 0.000 ARG B1091 Details of bonding type rmsd link_NAG-ASN : bond 0.00408 ( 44) link_NAG-ASN : angle 2.29995 ( 132) link_BETA1-4 : bond 0.00165 ( 15) link_BETA1-4 : angle 1.15111 ( 45) hydrogen bonds : bond 0.04205 ( 797) hydrogen bonds : angle 4.80241 ( 2265) SS BOND : bond 0.00381 ( 41) SS BOND : angle 1.40665 ( 82) covalent geometry : bond 0.00407 (27522) covalent geometry : angle 0.57052 (37457) *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6626 Ramachandran restraints generated. 3313 Oldfield, 0 Emsley, 3313 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6626 Ramachandran restraints generated. 3313 Oldfield, 0 Emsley, 3313 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 109 residues out of total 2903 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 28 poor density : 81 time to evaluate : 2.702 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 571 ASP cc_start: 0.8927 (m-30) cc_final: 0.8679 (t0) REVERT: A 740 MET cc_start: 0.9127 (mtp) cc_final: 0.8881 (mtp) REVERT: A 759 PHE cc_start: 0.8684 (m-80) cc_final: 0.8336 (m-80) REVERT: B 53 ASP cc_start: 0.8939 (t0) cc_final: 0.8702 (t70) REVERT: B 376 THR cc_start: 0.9513 (OUTLIER) cc_final: 0.9237 (p) REVERT: B 394 ASN cc_start: 0.9110 (m110) cc_final: 0.8875 (m-40) REVERT: B 408 ARG cc_start: 0.9471 (ttp80) cc_final: 0.9232 (ttp80) REVERT: B 773 GLU cc_start: 0.8992 (tp30) cc_final: 0.8637 (tm-30) REVERT: B 780 GLU cc_start: 0.8339 (OUTLIER) cc_final: 0.8052 (mt-10) REVERT: C 173 GLN cc_start: 0.9467 (mp10) cc_final: 0.9097 (tp-100) REVERT: C 660 TYR cc_start: 0.8682 (OUTLIER) cc_final: 0.7467 (p90) outliers start: 28 outliers final: 20 residues processed: 105 average time/residue: 0.3710 time to fit residues: 67.2010 Evaluate side-chains 102 residues out of total 2903 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 23 poor density : 79 time to evaluate : 3.031 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 258 TRP Chi-restraints excluded: chain A residue 392 PHE Chi-restraints excluded: chain A residue 515 PHE Chi-restraints excluded: chain A residue 1129 VAL Chi-restraints excluded: chain B residue 153 MET Chi-restraints excluded: chain B residue 197 ILE Chi-restraints excluded: chain B residue 376 THR Chi-restraints excluded: chain B residue 392 PHE Chi-restraints excluded: chain B residue 395 VAL Chi-restraints excluded: chain B residue 410 ILE Chi-restraints excluded: chain B residue 432 CYS Chi-restraints excluded: chain B residue 500 THR Chi-restraints excluded: chain B residue 515 PHE Chi-restraints excluded: chain B residue 630 THR Chi-restraints excluded: chain B residue 780 GLU Chi-restraints excluded: chain B residue 786 LYS Chi-restraints excluded: chain B residue 1104 VAL Chi-restraints excluded: chain C residue 127 VAL Chi-restraints excluded: chain C residue 524 VAL Chi-restraints excluded: chain C residue 617 CYS Chi-restraints excluded: chain C residue 660 TYR Chi-restraints excluded: chain C residue 738 CYS Chi-restraints excluded: chain C residue 878 LEU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 331 random chunks: chunk 270 optimal weight: 0.8980 chunk 24 optimal weight: 8.9990 chunk 200 optimal weight: 7.9990 chunk 271 optimal weight: 5.9990 chunk 328 optimal weight: 4.9990 chunk 319 optimal weight: 5.9990 chunk 152 optimal weight: 0.0060 chunk 114 optimal weight: 9.9990 chunk 60 optimal weight: 0.0670 chunk 61 optimal weight: 0.0670 chunk 215 optimal weight: 6.9990 overall best weight: 1.2074 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 99 ASN ** A 314 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 409 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 81 ASN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3635 r_free = 0.3635 target = 0.067924 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 39)----------------| | r_work = 0.2932 r_free = 0.2932 target = 0.040850 restraints weight = 118713.558| |-----------------------------------------------------------------------------| r_work (start): 0.2814 rms_B_bonded: 5.18 r_work (final): 0.2814 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8621 moved from start: 0.2519 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.040 27622 Z= 0.109 Angle : 0.563 12.404 37716 Z= 0.280 Chirality : 0.044 0.295 4398 Planarity : 0.004 0.060 4771 Dihedral : 5.809 100.455 4824 Min Nonbonded Distance : 2.507 Molprobity Statistics. All-atom Clashscore : 6.34 Ramachandran Plot: Outliers : 0.24 % Allowed : 6.70 % Favored : 93.06 % Rotamer: Outliers : 0.93 % Allowed : 14.88 % Favored : 84.19 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.03 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.77 (0.15), residues: 3313 helix: 2.24 (0.21), residues: 661 sheet: -0.15 (0.21), residues: 612 loop : -1.67 (0.13), residues: 2040 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.001 TRP C 436 HIS 0.004 0.001 HIS A 505 PHE 0.027 0.001 PHE C 201 TYR 0.016 0.001 TYR C1067 ARG 0.002 0.000 ARG B 408 Details of bonding type rmsd link_NAG-ASN : bond 0.00394 ( 44) link_NAG-ASN : angle 2.23832 ( 132) link_BETA1-4 : bond 0.00337 ( 15) link_BETA1-4 : angle 1.15965 ( 45) hydrogen bonds : bond 0.03686 ( 797) hydrogen bonds : angle 4.68020 ( 2265) SS BOND : bond 0.00365 ( 41) SS BOND : angle 1.23480 ( 82) covalent geometry : bond 0.00248 (27522) covalent geometry : angle 0.54461 (37457) ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6626 Ramachandran restraints generated. 3313 Oldfield, 0 Emsley, 3313 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6626 Ramachandran restraints generated. 3313 Oldfield, 0 Emsley, 3313 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 110 residues out of total 2903 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 27 poor density : 83 time to evaluate : 3.750 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 571 ASP cc_start: 0.8912 (m-30) cc_final: 0.8689 (t0) REVERT: A 740 MET cc_start: 0.9088 (mtp) cc_final: 0.8841 (mtp) REVERT: A 759 PHE cc_start: 0.8665 (m-80) cc_final: 0.8309 (m-80) REVERT: B 376 THR cc_start: 0.9498 (OUTLIER) cc_final: 0.9228 (p) REVERT: B 394 ASN cc_start: 0.9063 (m110) cc_final: 0.8830 (m-40) REVERT: B 408 ARG cc_start: 0.9469 (ttp80) cc_final: 0.9240 (ttp80) REVERT: B 773 GLU cc_start: 0.8976 (tp30) cc_final: 0.8618 (tm-30) REVERT: B 780 GLU cc_start: 0.8342 (OUTLIER) cc_final: 0.8050 (mt-10) REVERT: C 104 TRP cc_start: 0.8416 (m-90) cc_final: 0.7946 (m-90) REVERT: C 173 GLN cc_start: 0.9449 (mp10) cc_final: 0.9108 (tp40) REVERT: C 660 TYR cc_start: 0.8613 (OUTLIER) cc_final: 0.7374 (p90) REVERT: C 900 MET cc_start: 0.8977 (mmm) cc_final: 0.8615 (mtt) outliers start: 27 outliers final: 20 residues processed: 107 average time/residue: 0.4962 time to fit residues: 92.2165 Evaluate side-chains 105 residues out of total 2903 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 23 poor density : 82 time to evaluate : 3.420 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 258 TRP Chi-restraints excluded: chain A residue 392 PHE Chi-restraints excluded: chain A residue 1129 VAL Chi-restraints excluded: chain B residue 153 MET Chi-restraints excluded: chain B residue 197 ILE Chi-restraints excluded: chain B residue 353 TRP Chi-restraints excluded: chain B residue 376 THR Chi-restraints excluded: chain B residue 392 PHE Chi-restraints excluded: chain B residue 395 VAL Chi-restraints excluded: chain B residue 410 ILE Chi-restraints excluded: chain B residue 432 CYS Chi-restraints excluded: chain B residue 500 THR Chi-restraints excluded: chain B residue 515 PHE Chi-restraints excluded: chain B residue 630 THR Chi-restraints excluded: chain B residue 780 GLU Chi-restraints excluded: chain B residue 1104 VAL Chi-restraints excluded: chain C residue 127 VAL Chi-restraints excluded: chain C residue 524 VAL Chi-restraints excluded: chain C residue 569 ILE Chi-restraints excluded: chain C residue 617 CYS Chi-restraints excluded: chain C residue 660 TYR Chi-restraints excluded: chain C residue 738 CYS Chi-restraints excluded: chain C residue 878 LEU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 331 random chunks: chunk 164 optimal weight: 5.9990 chunk 139 optimal weight: 5.9990 chunk 286 optimal weight: 1.9990 chunk 73 optimal weight: 3.9990 chunk 289 optimal weight: 1.9990 chunk 193 optimal weight: 4.9990 chunk 149 optimal weight: 8.9990 chunk 249 optimal weight: 7.9990 chunk 57 optimal weight: 4.9990 chunk 157 optimal weight: 10.0000 chunk 272 optimal weight: 2.9990 overall best weight: 3.1990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 87 ASN A 99 ASN ** A 314 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 49 HIS ** B 409 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 81 ASN Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3605 r_free = 0.3605 target = 0.066570 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 58)----------------| | r_work = 0.2885 r_free = 0.2885 target = 0.039511 restraints weight = 120729.005| |-----------------------------------------------------------------------------| r_work (start): 0.2766 rms_B_bonded: 5.13 r_work (final): 0.2766 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8645 moved from start: 0.2676 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.049 27622 Z= 0.210 Angle : 0.618 11.724 37716 Z= 0.309 Chirality : 0.045 0.287 4398 Planarity : 0.004 0.058 4771 Dihedral : 5.959 100.754 4824 Min Nonbonded Distance : 2.497 Molprobity Statistics. All-atom Clashscore : 7.64 Ramachandran Plot: Outliers : 0.24 % Allowed : 7.64 % Favored : 92.12 % Rotamer: Outliers : 1.03 % Allowed : 14.85 % Favored : 84.12 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.03 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.90 (0.15), residues: 3313 helix: 2.17 (0.21), residues: 660 sheet: -0.37 (0.21), residues: 623 loop : -1.73 (0.13), residues: 2030 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRP C 436 HIS 0.003 0.001 HIS A1088 PHE 0.027 0.001 PHE C 201 TYR 0.016 0.001 TYR C1067 ARG 0.003 0.000 ARG A 34 Details of bonding type rmsd link_NAG-ASN : bond 0.00440 ( 44) link_NAG-ASN : angle 2.37092 ( 132) link_BETA1-4 : bond 0.00133 ( 15) link_BETA1-4 : angle 1.18913 ( 45) hydrogen bonds : bond 0.04630 ( 797) hydrogen bonds : angle 4.88368 ( 2265) SS BOND : bond 0.00515 ( 41) SS BOND : angle 1.55474 ( 82) covalent geometry : bond 0.00481 (27522) covalent geometry : angle 0.59836 (37457) Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 11924.84 seconds wall clock time: 212 minutes 59.32 seconds (12779.32 seconds total)