Starting phenix.real_space_refine on Mon Jun 23 11:14:14 2025 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/7wwj_32867/06_2025/7wwj_32867.cif Found real_map, /net/cci-nas-00/data/ceres_data/7wwj_32867/06_2025/7wwj_32867.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.5 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/cci-nas-00/data/ceres_data/7wwj_32867/06_2025/7wwj_32867.map" default_real_map = "/net/cci-nas-00/data/ceres_data/7wwj_32867/06_2025/7wwj_32867.map" model { file = "/net/cci-nas-00/data/ceres_data/7wwj_32867/06_2025/7wwj_32867.cif" } default_model = "/net/cci-nas-00/data/ceres_data/7wwj_32867/06_2025/7wwj_32867.cif" } resolution = 3.5 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= -0.001 sd= 0.038 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 117 5.16 5 C 17157 2.51 5 N 4426 2.21 5 O 5215 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 50 residue(s): 2.86s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5710/modules/chem_data/mon_lib" Total number of atoms: 26915 Number of models: 1 Model: "" Number of chains: 24 Chain: "A" Number of atoms: 6555 Number of conformers: 1 Conformer: "" Number of residues, atoms: 839, 6555 Classifications: {'peptide': 839} Link IDs: {'PTRANS': 46, 'TRANS': 792} Chain breaks: 9 Chain: "B" Number of atoms: 8126 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1035, 8126 Classifications: {'peptide': 1035} Link IDs: {'PTRANS': 57, 'TRANS': 977} Chain breaks: 8 Chain: "C" Number of atoms: 8126 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1035, 8126 Classifications: {'peptide': 1035} Link IDs: {'PTRANS': 57, 'TRANS': 977} Chain breaks: 8 Chain: "F" Number of atoms: 828 Number of conformers: 1 Conformer: "" Number of residues, atoms: 108, 828 Classifications: {'peptide': 108} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PCIS': 1, 'PTRANS': 4, 'TRANS': 102} Unresolved non-hydrogen bonds: 6 Unresolved non-hydrogen angles: 7 Unresolved non-hydrogen dihedrals: 5 Planarities with less than four sites: {'ARG:plan': 1} Unresolved non-hydrogen planarities: 5 Chain: "G" Number of atoms: 922 Number of conformers: 1 Conformer: "" Number of residues, atoms: 121, 922 Classifications: {'peptide': 121} Link IDs: {'PTRANS': 3, 'TRANS': 117} Chain: "H" Number of atoms: 834 Number of conformers: 1 Conformer: "" Number of residues, atoms: 108, 834 Classifications: {'peptide': 108} Link IDs: {'PCIS': 1, 'PTRANS': 4, 'TRANS': 102} Chain: "I" Number of atoms: 922 Number of conformers: 1 Conformer: "" Number of residues, atoms: 121, 922 Classifications: {'peptide': 121} Link IDs: {'PTRANS': 3, 'TRANS': 117} 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: "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: "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: "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: "S" 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: "T" 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: "U" 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: 70 Number of conformers: 1 Conformer: "" Number of residues, atoms: 5, 70 Unusual residues: {'NAG': 5} Classifications: {'undetermined': 5} Link IDs: {None: 4} Unresolved non-hydrogen bonds: 5 Unresolved non-hydrogen angles: 10 Unresolved non-hydrogen dihedrals: 15 Unresolved non-hydrogen chiralities: 5 Chain: "B" Number of atoms: 70 Number of conformers: 1 Conformer: "" Number of residues, atoms: 5, 70 Unusual residues: {'NAG': 5} Classifications: {'undetermined': 5} Link IDs: {None: 4} Unresolved non-hydrogen bonds: 5 Unresolved non-hydrogen angles: 10 Unresolved non-hydrogen dihedrals: 15 Unresolved non-hydrogen chiralities: 5 Chain: "C" Number of atoms: 70 Number of conformers: 1 Conformer: "" Number of residues, atoms: 5, 70 Unusual residues: {'NAG': 5} Classifications: {'undetermined': 5} Link IDs: {None: 4} Unresolved non-hydrogen bonds: 5 Unresolved non-hydrogen angles: 10 Unresolved non-hydrogen dihedrals: 15 Unresolved non-hydrogen chiralities: 5 Time building chain proxies: 18.41, per 1000 atoms: 0.68 Number of scatterers: 26915 At special positions: 0 Unit cell: (145.96, 136.12, 222.22, 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 117 16.00 O 5215 8.00 N 4426 7.00 C 17157 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=42, 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 291 " - pdb=" SG CYS A 301 " distance=2.03 Simple disulfide: pdb=" SG CYS A 538 " - pdb=" SG CYS A 590 " distance=2.03 Simple disulfide: pdb=" SG CYS A 617 " - pdb=" SG CYS A 649 " distance=2.03 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=2.04 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 291 " - pdb=" SG CYS B 301 " distance=2.03 Simple disulfide: pdb=" SG CYS B 336 " - pdb=" SG CYS B 361 " distance=2.03 Simple disulfide: pdb=" SG CYS B 379 " - pdb=" SG CYS B 432 " distance=2.03 Simple disulfide: pdb=" SG CYS B 391 " - pdb=" SG CYS B 525 " distance=2.04 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=2.03 Simple disulfide: pdb=" SG CYS B 617 " - pdb=" SG CYS B 649 " distance=2.03 Simple disulfide: pdb=" SG CYS B 662 " - pdb=" SG CYS B 671 " distance=2.03 Simple disulfide: pdb=" SG CYS B 738 " - pdb=" SG CYS B 760 " distance=2.03 Simple disulfide: pdb=" SG CYS B 743 " - pdb=" SG CYS B 749 " distance=2.03 Simple disulfide: pdb=" SG CYS B1032 " - pdb=" SG CYS B1043 " distance=2.03 Simple disulfide: pdb=" SG CYS 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=2.02 Simple disulfide: pdb=" SG CYS C 480 " - pdb=" SG CYS C 488 " distance=2.03 Simple disulfide: pdb=" SG CYS C 538 " - pdb=" SG CYS C 590 " distance=2.03 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 C1032 " - pdb=" SG CYS C1043 " distance=2.03 Simple disulfide: pdb=" SG CYS C1082 " - pdb=" SG CYS C1126 " distance=2.04 Simple disulfide: pdb=" SG CYS F 23 " - pdb=" SG CYS F 88 " distance=2.04 Simple disulfide: pdb=" SG CYS G 22 " - pdb=" SG CYS G 96 " distance=2.03 Simple disulfide: pdb=" SG CYS H 23 " - pdb=" SG CYS H 88 " distance=2.04 Simple disulfide: pdb=" SG CYS I 22 " - pdb=" SG CYS I 96 " 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 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 S 1 " - " NAG S 2 " " NAG T 1 " - " NAG T 2 " " NAG U 1 " - " NAG U 2 " NAG-ASN " NAG A1301 " - " ASN A 61 " " NAG A1302 " - " ASN A 234 " " NAG A1303 " - " ASN A 282 " " NAG A1304 " - " ASN A 331 " " NAG A1305 " - " ASN A 709 " " NAG B1301 " - " ASN B 61 " " NAG B1302 " - " ASN B 234 " " NAG B1303 " - " ASN B 282 " " NAG B1304 " - " ASN B 331 " " NAG B1305 " - " ASN B 709 " " NAG C1301 " - " ASN C 61 " " NAG C1302 " - " ASN C 234 " " NAG C1303 " - " ASN C 282 " " NAG C1304 " - " ASN C 331 " " NAG C1305 " - " ASN C 709 " " NAG D 1 " - " ASN C 801 " " NAG E 1 " - " ASN C1074 " " NAG J 1 " - " ASN C1098 " " NAG K 1 " - " ASN C1134 " " NAG L 1 " - " ASN B 717 " " NAG M 1 " - " ASN B 801 " " NAG N 1 " - " ASN B1074 " " NAG O 1 " - " ASN C 717 " " NAG P 1 " - " ASN B1098 " " NAG Q 1 " - " ASN B1134 " " NAG R 1 " - " ASN A 717 " " NAG S 1 " - " ASN A 801 " " NAG T 1 " - " ASN A1098 " " NAG U 1 " - " ASN A1134 " Time building additional restraints: 7.31 Conformation dependent library (CDL) restraints added in 3.7 seconds 6606 Ramachandran restraints generated. 3303 Oldfield, 0 Emsley, 3303 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 6302 Finding SS restraints... Secondary structure from input PDB file: 60 helices and 54 sheets defined 22.3% alpha, 30.2% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 4.32 Creating SS restraints... Processing helix chain 'A' and resid 294 through 304 Processing helix chain 'A' and resid 737 through 743 Processing helix chain 'A' and resid 746 through 754 Processing helix chain 'A' and resid 758 through 783 Processing helix chain 'A' and resid 816 through 825 Processing helix chain 'A' and resid 866 through 884 Processing helix chain 'A' and resid 886 through 890 Processing helix chain 'A' and resid 897 through 909 removed outlier: 3.569A pdb=" N ILE A 909 " --> pdb=" O ARG A 905 " (cutoff:3.500A) Processing helix chain 'A' and resid 912 through 941 removed outlier: 4.351A pdb=" N LEU A 916 " --> pdb=" O THR A 912 " (cutoff:3.500A) removed outlier: 6.970A pdb=" N LYS A 921 " --> pdb=" O TYR A 917 " (cutoff:3.500A) removed outlier: 6.384A pdb=" N LEU A 922 " --> pdb=" O GLU A 918 " (cutoff:3.500A) Processing helix chain 'A' and resid 942 through 944 No H-bonds generated for 'chain 'A' and resid 942 through 944' Processing helix chain 'A' and resid 945 through 966 removed outlier: 3.644A pdb=" N VAL A 951 " --> pdb=" O LYS A 947 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N VAL A 952 " --> pdb=" O LEU A 948 " (cutoff:3.500A) removed outlier: 4.074A pdb=" N GLN A 957 " --> pdb=" O ASN A 953 " (cutoff:3.500A) Processing helix chain 'A' and resid 976 through 984 Processing helix chain 'A' and resid 985 through 1033 removed outlier: 4.150A pdb=" N VAL A 991 " --> pdb=" O PRO A 987 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N VAL A1033 " --> pdb=" O MET A1029 " (cutoff:3.500A) Processing helix chain 'A' and resid 1140 through 1147 removed outlier: 4.105A pdb=" N GLU A1144 " --> pdb=" O PRO A1140 " (cutoff:3.500A) Processing helix chain 'B' and resid 294 through 304 Processing helix chain 'B' and resid 338 through 343 Processing helix chain 'B' and resid 364 through 371 removed outlier: 3.614A pdb=" N VAL B 367 " --> pdb=" O ASP B 364 " (cutoff:3.500A) removed outlier: 3.723A pdb=" N LEU B 371 " --> pdb=" O LEU B 368 " (cutoff:3.500A) Processing helix chain 'B' and resid 383 through 387 Processing helix chain 'B' and resid 405 through 410 removed outlier: 4.336A pdb=" N ARG B 408 " --> pdb=" O ASP B 405 " (cutoff:3.500A) Processing helix chain 'B' and resid 417 through 422 Processing helix chain 'B' and resid 737 through 743 removed outlier: 3.608A pdb=" N CYS B 743 " --> pdb=" O THR B 739 " (cutoff:3.500A) Processing helix chain 'B' and resid 746 through 754 removed outlier: 3.754A pdb=" N SER B 750 " --> pdb=" O SER B 746 " (cutoff:3.500A) Processing helix chain 'B' and resid 758 through 783 removed outlier: 3.637A pdb=" N ASP B 775 " --> pdb=" O ALA B 771 " (cutoff:3.500A) Processing helix chain 'B' and resid 816 through 826 removed outlier: 3.553A pdb=" N VAL B 826 " --> pdb=" O LEU B 822 " (cutoff:3.500A) Processing helix chain 'B' and resid 866 through 884 Processing helix chain 'B' and resid 886 through 890 Processing helix chain 'B' and resid 897 through 909 Processing helix chain 'B' and resid 912 through 918 removed outlier: 4.187A pdb=" N LEU B 916 " --> pdb=" O THR B 912 " (cutoff:3.500A) Processing helix chain 'B' and resid 919 through 941 Processing helix chain 'B' and resid 942 through 944 No H-bonds generated for 'chain 'B' and resid 942 through 944' Processing helix chain 'B' and resid 945 through 965 Processing helix chain 'B' and resid 966 through 968 No H-bonds generated for 'chain 'B' and resid 966 through 968' Processing helix chain 'B' and resid 976 through 984 Processing helix chain 'B' and resid 985 through 1033 removed outlier: 4.700A pdb=" N VAL B 991 " --> pdb=" O PRO B 987 " (cutoff:3.500A) removed outlier: 3.584A pdb=" N VAL B1033 " --> pdb=" O MET B1029 " (cutoff:3.500A) Processing helix chain 'B' and resid 1140 through 1147 removed outlier: 4.071A pdb=" N GLU B1144 " --> pdb=" O PRO B1140 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N SER B1147 " --> pdb=" O PRO B1143 " (cutoff:3.500A) Processing helix chain 'C' and resid 294 through 304 Processing helix chain 'C' and resid 338 through 343 Processing helix chain 'C' and resid 366 through 371 removed outlier: 3.599A pdb=" N TYR C 369 " --> pdb=" O SER C 366 " (cutoff:3.500A) removed outlier: 3.876A pdb=" N LEU C 371 " --> pdb=" O LEU C 368 " (cutoff:3.500A) Processing helix chain 'C' and resid 383 through 387 removed outlier: 3.737A pdb=" N LEU C 387 " --> pdb=" O PRO C 384 " (cutoff:3.500A) Processing helix chain 'C' and resid 404 through 410 removed outlier: 3.901A pdb=" N ARG C 408 " --> pdb=" O ASP C 405 " (cutoff:3.500A) Processing helix chain 'C' and resid 416 through 422 Processing helix chain 'C' and resid 502 through 506 removed outlier: 3.512A pdb=" N GLN C 506 " --> pdb=" O VAL C 503 " (cutoff:3.500A) Processing helix chain 'C' and resid 616 through 620 removed outlier: 3.692A pdb=" N VAL C 620 " --> pdb=" O CYS C 617 " (cutoff:3.500A) Processing helix chain 'C' and resid 737 through 743 removed outlier: 3.541A pdb=" N TYR C 741 " --> pdb=" O ASP C 737 " (cutoff:3.500A) Processing helix chain 'C' and resid 747 through 754 Processing helix chain 'C' and resid 758 through 783 removed outlier: 3.729A pdb=" N GLN C 762 " --> pdb=" O SER C 758 " (cutoff:3.500A) Processing helix chain 'C' and resid 816 through 826 Processing helix chain 'C' and resid 866 through 884 Processing helix chain 'C' and resid 886 through 890 Processing helix chain 'C' and resid 897 through 910 Processing helix chain 'C' and resid 912 through 919 removed outlier: 4.209A pdb=" N LEU C 916 " --> pdb=" O THR C 912 " (cutoff:3.500A) Processing helix chain 'C' and resid 919 through 941 Processing helix chain 'C' and resid 945 through 966 removed outlier: 3.549A pdb=" N GLN C 949 " --> pdb=" O LEU C 945 " (cutoff:3.500A) removed outlier: 3.705A pdb=" N LEU C 966 " --> pdb=" O LEU C 962 " (cutoff:3.500A) Processing helix chain 'C' and resid 976 through 982 Processing helix chain 'C' and resid 985 through 1033 removed outlier: 3.863A pdb=" N VAL C 991 " --> pdb=" O PRO C 987 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N VAL C1033 " --> pdb=" O MET C1029 " (cutoff:3.500A) Processing helix chain 'C' and resid 1141 through 1147 removed outlier: 3.615A pdb=" N SER C1147 " --> pdb=" O PRO C1143 " (cutoff:3.500A) Processing helix chain 'F' and resid 79 through 83 removed outlier: 3.844A pdb=" N PHE F 83 " --> pdb=" O PRO F 80 " (cutoff:3.500A) Processing helix chain 'G' and resid 87 through 91 removed outlier: 3.696A pdb=" N THR G 91 " --> pdb=" O SER G 88 " (cutoff:3.500A) Processing helix chain 'I' and resid 28 through 30 No H-bonds generated for 'chain 'I' and resid 28 through 30' Processing helix chain 'I' and resid 62 through 65 Processing sheet with id=AA1, first strand: chain 'A' and resid 27 through 30 removed outlier: 8.351A pdb=" N ASN A 61 " --> pdb=" O TYR A 269 " (cutoff:3.500A) removed outlier: 5.820A pdb=" N TYR A 269 " --> pdb=" O ASN A 61 " (cutoff:3.500A) removed outlier: 5.638A pdb=" N SER A 205 " --> pdb=" O PRO A 225 " (cutoff:3.500A) removed outlier: 9.571A pdb=" N HIS A 207 " --> pdb=" O LEU A 223 " (cutoff:3.500A) removed outlier: 9.789A pdb=" N LEU A 223 " --> pdb=" O HIS A 207 " (cutoff:3.500A) removed outlier: 7.023A pdb=" N VAL A 36 " --> pdb=" O LEU A 223 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'A' and resid 42 through 43 removed outlier: 6.363A pdb=" N PHE A 43 " --> pdb=" O ARG B 567 " (cutoff:3.500A) removed outlier: 6.554A pdb=" N GLY B 566 " --> pdb=" O ASP B 574 " (cutoff:3.500A) removed outlier: 5.296A pdb=" N ASP B 574 " --> pdb=" O ILE B 587 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'A' and resid 48 through 55 removed outlier: 3.828A pdb=" N ASP A 287 " --> pdb=" O LYS A 278 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'A' and resid 84 through 85 removed outlier: 5.778A pdb=" N ARG A 102 " --> pdb=" O ASN A 121 " (cutoff:3.500A) removed outlier: 3.788A pdb=" N PHE A 168 " --> pdb=" O VAL A 130 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'A' and resid 133 through 142 removed outlier: 8.414A pdb=" N CYS A 136 " --> pdb=" O SER A 162 " (cutoff:3.500A) removed outlier: 10.365A pdb=" N SER A 162 " --> pdb=" O CYS A 136 " (cutoff:3.500A) removed outlier: 10.322A pdb=" N ASP A 138 " --> pdb=" O TYR A 160 " (cutoff:3.500A) removed outlier: 7.929A pdb=" N TYR A 160 " --> pdb=" O ASP A 138 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'A' and resid 311 through 319 removed outlier: 7.143A pdb=" N VAL A 595 " --> pdb=" O THR A 315 " (cutoff:3.500A) removed outlier: 4.610A pdb=" N ASN A 317 " --> pdb=" O GLY A 593 " (cutoff:3.500A) removed outlier: 6.582A pdb=" N GLY A 593 " --> pdb=" O ASN A 317 " (cutoff:3.500A) removed outlier: 4.256A pdb=" N GLY A 594 " --> pdb=" O GLN A 613 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'A' and resid 324 through 328 removed outlier: 7.184A pdb=" N GLU A 324 " --> pdb=" O ASN A 540 " (cutoff:3.500A) removed outlier: 8.680A pdb=" N ASN A 542 " --> pdb=" O GLU A 324 " (cutoff:3.500A) removed outlier: 7.415A pdb=" N ILE A 326 " --> pdb=" O ASN A 542 " (cutoff:3.500A) removed outlier: 5.610A pdb=" N ASP A 574 " --> pdb=" O ILE A 587 " (cutoff:3.500A) removed outlier: 6.557A pdb=" N GLY A 566 " --> pdb=" O ASP A 574 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'A' and resid 654 through 655 removed outlier: 6.062A pdb=" N GLU A 654 " --> pdb=" O ALA A 694 " (cutoff:3.500A) removed outlier: 8.576A pdb=" N THR A 696 " --> pdb=" O GLU A 654 " (cutoff:3.500A) removed outlier: 6.244A pdb=" N ALA A 672 " --> pdb=" O PRO A 665 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'A' and resid 701 through 704 Processing sheet with id=AB1, first strand: chain 'A' and resid 711 through 728 removed outlier: 6.942A pdb=" N SER A 711 " --> pdb=" O THR A1076 " (cutoff:3.500A) removed outlier: 6.854A pdb=" N THR A1076 " --> pdb=" O SER A 711 " (cutoff:3.500A) removed outlier: 6.556A pdb=" N ALA A 713 " --> pdb=" O ASN A1074 " (cutoff:3.500A) removed outlier: 6.860A pdb=" N ASN A1074 " --> pdb=" O ALA A 713 " (cutoff:3.500A) removed outlier: 6.169A pdb=" N GLU A1072 " --> pdb=" O PRO A 715 " (cutoff:3.500A) removed outlier: 6.920A pdb=" N GLY A1059 " --> pdb=" O SER A1055 " (cutoff:3.500A) removed outlier: 5.213A pdb=" N SER A1055 " --> pdb=" O GLY A1059 " (cutoff:3.500A) removed outlier: 6.676A pdb=" N VAL A1061 " --> pdb=" O PRO A1053 " (cutoff:3.500A) removed outlier: 6.574A pdb=" N LEU A1063 " --> pdb=" O SER A1051 " (cutoff:3.500A) removed outlier: 4.378A pdb=" N SER A1051 " --> pdb=" O LEU A1063 " (cutoff:3.500A) removed outlier: 6.943A pdb=" N VAL A1065 " --> pdb=" O LEU A1049 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain 'A' and resid 734 through 736 Processing sheet with id=AB3, first strand: chain 'A' and resid 787 through 790 removed outlier: 5.237A pdb=" N ILE A 788 " --> pdb=" O ASN B 703 " (cutoff:3.500A) No H-bonds generated for sheet with id=AB3 Processing sheet with id=AB4, first strand: chain 'A' and resid 1120 through 1122 Processing sheet with id=AB5, first strand: chain 'A' and resid 1094 through 1097 Processing sheet with id=AB6, first strand: chain 'B' and resid 27 through 30 removed outlier: 8.105A pdb=" N ASN B 61 " --> pdb=" O TYR B 269 " (cutoff:3.500A) removed outlier: 6.404A pdb=" N TYR B 269 " --> pdb=" O ASN B 61 " (cutoff:3.500A) removed outlier: 6.217A pdb=" N SER B 205 " --> pdb=" O PRO B 225 " (cutoff:3.500A) Processing sheet with id=AB7, first strand: chain 'B' and resid 36 through 37 removed outlier: 6.872A pdb=" N VAL B 36 " --> pdb=" O LEU B 223 " (cutoff:3.500A) No H-bonds generated for sheet with id=AB7 Processing sheet with id=AB8, first strand: chain 'B' and resid 42 through 43 Processing sheet with id=AB9, first strand: chain 'B' and resid 47 through 55 removed outlier: 3.972A pdb=" N ASP B 287 " --> pdb=" O LYS B 278 " (cutoff:3.500A) Processing sheet with id=AC1, first strand: chain 'B' and resid 84 through 85 removed outlier: 7.078A pdb=" N ARG B 237 " --> pdb=" O PHE B 106 " (cutoff:3.500A) removed outlier: 4.757A pdb=" N PHE B 106 " --> pdb=" O ARG B 237 " (cutoff:3.500A) removed outlier: 6.734A pdb=" N GLN B 239 " --> pdb=" O TRP B 104 " (cutoff:3.500A) removed outlier: 4.948A pdb=" N TRP B 104 " --> pdb=" O GLN B 239 " (cutoff:3.500A) removed outlier: 6.800A pdb=" N LEU B 241 " --> pdb=" O ARG B 102 " (cutoff:3.500A) removed outlier: 5.951A pdb=" N ARG B 102 " --> pdb=" O ASN B 121 " (cutoff:3.500A) removed outlier: 11.065A pdb=" N VAL B 126 " --> pdb=" O GLU B 169 " (cutoff:3.500A) removed outlier: 9.761A pdb=" N GLU B 169 " --> pdb=" O VAL B 126 " (cutoff:3.500A) removed outlier: 11.378A pdb=" N ILE B 128 " --> pdb=" O THR B 167 " (cutoff:3.500A) removed outlier: 8.532A pdb=" N THR B 167 " --> pdb=" O ILE B 128 " (cutoff:3.500A) removed outlier: 7.039A pdb=" N VAL B 130 " --> pdb=" O ASN B 165 " (cutoff:3.500A) removed outlier: 7.028A pdb=" N ASN B 165 " --> pdb=" O VAL B 130 " (cutoff:3.500A) removed outlier: 6.851A pdb=" N GLU B 132 " --> pdb=" O ALA B 163 " (cutoff:3.500A) removed outlier: 4.954A pdb=" N ALA B 163 " --> pdb=" O GLU B 132 " (cutoff:3.500A) removed outlier: 6.612A pdb=" N GLN B 134 " --> pdb=" O SER B 161 " (cutoff:3.500A) removed outlier: 6.618A pdb=" N VAL B 159 " --> pdb=" O CYS B 136 " (cutoff:3.500A) removed outlier: 11.112A pdb=" N ASP B 138 " --> pdb=" O PHE B 157 " (cutoff:3.500A) removed outlier: 9.615A pdb=" N PHE B 157 " --> pdb=" O ASP B 138 " (cutoff:3.500A) Processing sheet with id=AC2, first strand: chain 'B' and resid 311 through 319 removed outlier: 7.132A pdb=" N VAL B 595 " --> pdb=" O THR B 315 " (cutoff:3.500A) removed outlier: 4.641A pdb=" N ASN B 317 " --> pdb=" O GLY B 593 " (cutoff:3.500A) removed outlier: 6.418A pdb=" N GLY B 593 " --> pdb=" O ASN B 317 " (cutoff:3.500A) removed outlier: 4.251A pdb=" N GLY B 594 " --> pdb=" O GLN B 613 " (cutoff:3.500A) Processing sheet with id=AC3, first strand: chain 'B' and resid 356 through 358 removed outlier: 4.663A pdb=" N ASN B 394 " --> pdb=" O GLU B 516 " (cutoff:3.500A) removed outlier: 4.174A pdb=" N GLU B 516 " --> pdb=" O ASN B 394 " (cutoff:3.500A) Processing sheet with id=AC4, first strand: chain 'B' and resid 452 through 454 Processing sheet with id=AC5, first strand: chain 'B' and resid 473 through 474 Processing sheet with id=AC6, first strand: chain 'B' and resid 654 through 660 removed outlier: 6.005A pdb=" N GLU B 654 " --> pdb=" O ALA B 694 " (cutoff:3.500A) removed outlier: 8.579A pdb=" N THR B 696 " --> pdb=" O GLU B 654 " (cutoff:3.500A) removed outlier: 8.551A pdb=" N VAL B 656 " --> pdb=" O THR B 696 " (cutoff:3.500A) removed outlier: 6.126A pdb=" N ALA B 672 " --> pdb=" O PRO B 665 " (cutoff:3.500A) Processing sheet with id=AC7, first strand: chain 'B' and resid 711 through 728 removed outlier: 6.762A pdb=" N SER B 711 " --> pdb=" O THR B1076 " (cutoff:3.500A) removed outlier: 6.828A pdb=" N THR B1076 " --> pdb=" O SER B 711 " (cutoff:3.500A) removed outlier: 6.442A pdb=" N ALA B 713 " --> pdb=" O ASN B1074 " (cutoff:3.500A) removed outlier: 6.671A pdb=" N ASN B1074 " --> pdb=" O ALA B 713 " (cutoff:3.500A) removed outlier: 6.125A pdb=" N GLU B1072 " --> pdb=" O PRO B 715 " (cutoff:3.500A) removed outlier: 6.973A pdb=" N GLY B1059 " --> pdb=" O SER B1055 " (cutoff:3.500A) removed outlier: 5.216A pdb=" N SER B1055 " --> pdb=" O GLY B1059 " (cutoff:3.500A) removed outlier: 6.679A pdb=" N VAL B1061 " --> pdb=" O PRO B1053 " (cutoff:3.500A) removed outlier: 6.525A pdb=" N LEU B1063 " --> pdb=" O SER B1051 " (cutoff:3.500A) removed outlier: 4.362A pdb=" N SER B1051 " --> pdb=" O LEU B1063 " (cutoff:3.500A) removed outlier: 6.893A pdb=" N VAL B1065 " --> pdb=" O LEU B1049 " (cutoff:3.500A) Processing sheet with id=AC8, first strand: chain 'B' and resid 734 through 736 Processing sheet with id=AC9, first strand: chain 'B' and resid 787 through 788 Processing sheet with id=AD1, first strand: chain 'B' and resid 1120 through 1122 Processing sheet with id=AD2, first strand: chain 'B' and resid 1094 through 1097 Processing sheet with id=AD3, first strand: chain 'C' and resid 27 through 30 removed outlier: 8.104A pdb=" N ASN C 61 " --> pdb=" O TYR C 269 " (cutoff:3.500A) removed outlier: 6.282A pdb=" N TYR C 269 " --> pdb=" O ASN C 61 " (cutoff:3.500A) removed outlier: 5.894A pdb=" N SER C 205 " --> pdb=" O PRO C 225 " (cutoff:3.500A) Processing sheet with id=AD4, first strand: chain 'C' and resid 48 through 55 removed outlier: 3.831A pdb=" N ASP C 287 " --> pdb=" O LYS C 278 " (cutoff:3.500A) Processing sheet with id=AD5, first strand: chain 'C' and resid 84 through 85 removed outlier: 3.677A pdb=" N LEU C 84 " --> pdb=" O PHE C 238 " (cutoff:3.500A) removed outlier: 3.562A pdb=" N GLY C 103 " --> pdb=" O LEU C 241 " (cutoff:3.500A) removed outlier: 5.835A pdb=" N ARG C 102 " --> pdb=" O ASN C 121 " (cutoff:3.500A) removed outlier: 6.808A pdb=" N VAL C 126 " --> pdb=" O VAL C 171 " (cutoff:3.500A) removed outlier: 4.508A pdb=" N VAL C 171 " --> pdb=" O VAL C 126 " (cutoff:3.500A) removed outlier: 6.848A pdb=" N ILE C 128 " --> pdb=" O GLU C 169 " (cutoff:3.500A) removed outlier: 4.515A pdb=" N GLU C 169 " --> pdb=" O ILE C 128 " (cutoff:3.500A) removed outlier: 6.878A pdb=" N VAL C 130 " --> pdb=" O THR C 167 " (cutoff:3.500A) Processing sheet with id=AD6, first strand: chain 'C' and resid 135 through 141 removed outlier: 10.353A pdb=" N ASP C 138 " --> pdb=" O TYR C 160 " (cutoff:3.500A) removed outlier: 8.405A pdb=" N TYR C 160 " --> pdb=" O ASP C 138 " (cutoff:3.500A) removed outlier: 3.772A pdb=" N ARG C 158 " --> pdb=" O PHE C 140 " (cutoff:3.500A) Processing sheet with id=AD7, first strand: chain 'C' and resid 311 through 319 removed outlier: 5.311A pdb=" N ILE C 312 " --> pdb=" O THR C 599 " (cutoff:3.500A) removed outlier: 7.342A pdb=" N THR C 599 " --> pdb=" O ILE C 312 " (cutoff:3.500A) removed outlier: 5.620A pdb=" N GLN C 314 " --> pdb=" O VAL C 597 " (cutoff:3.500A) removed outlier: 6.484A pdb=" N VAL C 597 " --> pdb=" O GLN C 314 " (cutoff:3.500A) removed outlier: 4.465A pdb=" N GLY C 594 " --> pdb=" O GLN C 613 " (cutoff:3.500A) Processing sheet with id=AD8, first strand: chain 'C' and resid 324 through 328 removed outlier: 6.733A pdb=" N GLU C 324 " --> pdb=" O ASN C 540 " (cutoff:3.500A) removed outlier: 8.278A pdb=" N ASN C 542 " --> pdb=" O GLU C 324 " (cutoff:3.500A) removed outlier: 6.861A pdb=" N ILE C 326 " --> pdb=" O ASN C 542 " (cutoff:3.500A) Processing sheet with id=AD9, first strand: chain 'C' and resid 354 through 358 removed outlier: 3.599A pdb=" N ASN C 354 " --> pdb=" O SER C 399 " (cutoff:3.500A) removed outlier: 3.651A pdb=" N SER C 399 " --> pdb=" O ASN C 354 " (cutoff:3.500A) Processing sheet with id=AE1, first strand: chain 'C' and resid 361 through 362 removed outlier: 6.484A pdb=" N CYS C 361 " --> pdb=" O CYS C 525 " (cutoff:3.500A) removed outlier: 3.795A pdb=" N VAL C 524 " --> pdb=" O PHE C 392 " (cutoff:3.500A) Processing sheet with id=AE2, first strand: chain 'C' and resid 452 through 454 Processing sheet with id=AE3, first strand: chain 'C' and resid 473 through 474 Processing sheet with id=AE4, first strand: chain 'C' and resid 654 through 655 removed outlier: 5.984A pdb=" N GLU C 654 " --> pdb=" O ALA C 694 " (cutoff:3.500A) removed outlier: 8.452A pdb=" N THR C 696 " --> pdb=" O GLU C 654 " (cutoff:3.500A) removed outlier: 6.386A pdb=" N ALA C 672 " --> pdb=" O PRO C 665 " (cutoff:3.500A) Processing sheet with id=AE5, first strand: chain 'C' and resid 711 through 728 removed outlier: 6.835A pdb=" N SER C 711 " --> pdb=" O THR C1076 " (cutoff:3.500A) removed outlier: 6.813A pdb=" N THR C1076 " --> pdb=" O SER C 711 " (cutoff:3.500A) removed outlier: 6.490A pdb=" N ALA C 713 " --> pdb=" O ASN C1074 " (cutoff:3.500A) removed outlier: 6.712A pdb=" N ASN C1074 " --> pdb=" O ALA C 713 " (cutoff:3.500A) removed outlier: 6.174A pdb=" N GLU C1072 " --> pdb=" O PRO C 715 " (cutoff:3.500A) removed outlier: 6.952A pdb=" N GLY C1059 " --> pdb=" O SER C1055 " (cutoff:3.500A) removed outlier: 5.221A pdb=" N SER C1055 " --> pdb=" O GLY C1059 " (cutoff:3.500A) removed outlier: 6.652A pdb=" N VAL C1061 " --> pdb=" O PRO C1053 " (cutoff:3.500A) removed outlier: 6.439A pdb=" N LEU C1063 " --> pdb=" O SER C1051 " (cutoff:3.500A) removed outlier: 4.306A pdb=" N SER C1051 " --> pdb=" O LEU C1063 " (cutoff:3.500A) removed outlier: 6.864A pdb=" N VAL C1065 " --> pdb=" O LEU C1049 " (cutoff:3.500A) Processing sheet with id=AE6, first strand: chain 'C' and resid 711 through 728 removed outlier: 6.835A pdb=" N SER C 711 " --> pdb=" O THR C1076 " (cutoff:3.500A) removed outlier: 6.813A pdb=" N THR C1076 " --> pdb=" O SER C 711 " (cutoff:3.500A) removed outlier: 6.490A pdb=" N ALA C 713 " --> pdb=" O ASN C1074 " (cutoff:3.500A) removed outlier: 6.712A pdb=" N ASN C1074 " --> pdb=" O ALA C 713 " (cutoff:3.500A) removed outlier: 6.174A pdb=" N GLU C1072 " --> pdb=" O PRO C 715 " (cutoff:3.500A) Processing sheet with id=AE7, first strand: chain 'C' and resid 734 through 736 Processing sheet with id=AE8, first strand: chain 'C' and resid 1120 through 1122 Processing sheet with id=AE9, first strand: chain 'F' and resid 5 through 7 Processing sheet with id=AF1, first strand: chain 'F' and resid 10 through 12 removed outlier: 6.709A pdb=" N LEU F 33 " --> pdb=" O TYR F 49 " (cutoff:3.500A) removed outlier: 4.547A pdb=" N TYR F 49 " --> pdb=" O LEU F 33 " (cutoff:3.500A) removed outlier: 6.543A pdb=" N TRP F 35 " --> pdb=" O LEU F 47 " (cutoff:3.500A) removed outlier: 3.607A pdb=" N TYR F 49 " --> pdb=" O SER F 53 " (cutoff:3.500A) Processing sheet with id=AF2, first strand: chain 'G' and resid 3 through 6 Processing sheet with id=AF3, first strand: chain 'G' and resid 10 through 12 removed outlier: 8.825A pdb=" N TYR G 32 " --> pdb=" O ILE G 52 " (cutoff:3.500A) removed outlier: 5.968A pdb=" N ILE G 52 " --> pdb=" O TYR G 32 " (cutoff:3.500A) removed outlier: 6.749A pdb=" N PHE G 34 " --> pdb=" O ARG G 50 " (cutoff:3.500A) removed outlier: 4.449A pdb=" N ARG G 50 " --> pdb=" O PHE G 34 " (cutoff:3.500A) removed outlier: 6.882A pdb=" N TRP G 36 " --> pdb=" O MET G 48 " (cutoff:3.500A) Processing sheet with id=AF4, first strand: chain 'G' and resid 10 through 12 Processing sheet with id=AF5, first strand: chain 'H' and resid 4 through 7 Processing sheet with id=AF6, first strand: chain 'H' and resid 10 through 13 removed outlier: 3.736A pdb=" N GLU H 105 " --> pdb=" O LEU H 11 " (cutoff:3.500A) removed outlier: 3.756A pdb=" N ILE H 48 " --> pdb=" O TRP H 35 " (cutoff:3.500A) removed outlier: 6.477A pdb=" N GLN H 37 " --> pdb=" O LEU H 46 " (cutoff:3.500A) removed outlier: 5.599A pdb=" N LEU H 46 " --> pdb=" O GLN H 37 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N TYR H 49 " --> pdb=" O SER H 53 " (cutoff:3.500A) Processing sheet with id=AF7, first strand: chain 'I' and resid 3 through 6 Processing sheet with id=AF8, first strand: chain 'I' and resid 10 through 12 removed outlier: 8.682A pdb=" N TYR I 32 " --> pdb=" O ILE I 52 " (cutoff:3.500A) removed outlier: 5.851A pdb=" N ILE I 52 " --> pdb=" O TYR I 32 " (cutoff:3.500A) removed outlier: 6.772A pdb=" N PHE I 34 " --> pdb=" O ARG I 50 " (cutoff:3.500A) removed outlier: 4.549A pdb=" N ARG I 50 " --> pdb=" O PHE I 34 " (cutoff:3.500A) removed outlier: 6.852A pdb=" N TRP I 36 " --> pdb=" O MET I 48 " (cutoff:3.500A) Processing sheet with id=AF9, first strand: chain 'I' and resid 10 through 12 1115 hydrogen bonds defined for protein. 2985 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: 13.58 Time building geometry restraints manager: 8.71 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.22 - 1.34: 8516 1.34 - 1.46: 6673 1.46 - 1.58: 12180 1.58 - 1.71: 0 1.71 - 1.83: 150 Bond restraints: 27519 Sorted by residual: bond pdb=" N CYS C 525 " pdb=" CA CYS C 525 " ideal model delta sigma weight residual 1.455 1.493 -0.038 1.25e-02 6.40e+03 9.15e+00 bond pdb=" N LEU C 371 " pdb=" CA LEU C 371 " ideal model delta sigma weight residual 1.453 1.490 -0.037 1.27e-02 6.20e+03 8.37e+00 bond pdb=" N ASP G 90 " pdb=" CA ASP G 90 " ideal model delta sigma weight residual 1.455 1.491 -0.035 1.25e-02 6.40e+03 8.02e+00 bond pdb=" N CYS C 391 " pdb=" CA CYS C 391 " ideal model delta sigma weight residual 1.454 1.487 -0.033 1.19e-02 7.06e+03 7.64e+00 bond pdb=" N SER B 758 " pdb=" CA SER B 758 " ideal model delta sigma weight residual 1.456 1.487 -0.031 1.18e-02 7.18e+03 7.11e+00 ... (remaining 27514 not shown) Histogram of bond angle deviations from ideal: 0.00 - 1.48: 36129 1.48 - 2.96: 1079 2.96 - 4.43: 159 4.43 - 5.91: 32 5.91 - 7.39: 8 Bond angle restraints: 37407 Sorted by residual: angle pdb=" N LEU C 387 " pdb=" CA LEU C 387 " pdb=" C LEU C 387 " ideal model delta sigma weight residual 113.16 108.27 4.89 1.24e+00 6.50e-01 1.55e+01 angle pdb=" C VAL I 11 " pdb=" N LYS I 12 " pdb=" CA LYS I 12 " ideal model delta sigma weight residual 122.36 116.74 5.62 1.60e+00 3.91e-01 1.23e+01 angle pdb=" CA LEU C 371 " pdb=" C LEU C 371 " pdb=" O LEU C 371 " ideal model delta sigma weight residual 121.88 117.92 3.96 1.13e+00 7.83e-01 1.23e+01 angle pdb=" CA LEU C 390 " pdb=" C LEU C 390 " pdb=" O LEU C 390 " ideal model delta sigma weight residual 121.87 118.19 3.68 1.10e+00 8.26e-01 1.12e+01 angle pdb=" N GLY A 757 " pdb=" CA GLY A 757 " pdb=" C GLY A 757 " ideal model delta sigma weight residual 111.21 114.61 -3.40 1.04e+00 9.25e-01 1.07e+01 ... (remaining 37402 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.93: 15504 17.93 - 35.87: 1179 35.87 - 53.80: 222 53.80 - 71.74: 59 71.74 - 89.67: 32 Dihedral angle restraints: 16996 sinusoidal: 7210 harmonic: 9786 Sorted by residual: dihedral pdb=" CB CYS B1082 " pdb=" SG CYS B1082 " pdb=" SG CYS B1126 " pdb=" CB CYS B1126 " ideal model delta sinusoidal sigma weight residual -86.00 -10.15 -75.85 1 1.00e+01 1.00e-02 7.25e+01 dihedral pdb=" CB CYS H 23 " pdb=" SG CYS H 23 " pdb=" SG CYS H 88 " pdb=" CB CYS H 88 " ideal model delta sinusoidal sigma weight residual 93.00 154.29 -61.29 1 1.00e+01 1.00e-02 4.99e+01 dihedral pdb=" CB CYS A1082 " pdb=" SG CYS A1082 " pdb=" SG CYS A1126 " pdb=" CB CYS A1126 " ideal model delta sinusoidal sigma weight residual -86.00 -26.66 -59.34 1 1.00e+01 1.00e-02 4.70e+01 ... (remaining 16993 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.077: 3872 0.077 - 0.154: 478 0.154 - 0.231: 9 0.231 - 0.308: 2 0.308 - 0.385: 1 Chirality restraints: 4362 Sorted by residual: chirality pdb=" C1 NAG A1305 " pdb=" ND2 ASN A 709 " pdb=" C2 NAG A1305 " pdb=" O5 NAG A1305 " both_signs ideal model delta sigma weight residual False -2.40 -2.01 -0.39 2.00e-01 2.50e+01 3.71e+00 chirality pdb=" C1 NAG A1304 " pdb=" ND2 ASN A 331 " pdb=" C2 NAG A1304 " pdb=" O5 NAG A1304 " both_signs ideal model delta sigma weight residual False -2.40 -2.09 -0.31 2.00e-01 2.50e+01 2.34e+00 chirality pdb=" C1 NAG B1302 " pdb=" ND2 ASN B 234 " pdb=" C2 NAG B1302 " pdb=" O5 NAG B1302 " both_signs ideal model delta sigma weight residual False -2.40 -2.16 -0.24 2.00e-01 2.50e+01 1.47e+00 ... (remaining 4359 not shown) Planarity restraints: 4787 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C PRO C 986 " 0.040 5.00e-02 4.00e+02 5.97e-02 5.70e+00 pdb=" N PRO C 987 " -0.103 5.00e-02 4.00e+02 pdb=" CA PRO C 987 " 0.030 5.00e-02 4.00e+02 pdb=" CD PRO C 987 " 0.034 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C ASP C 985 " -0.039 5.00e-02 4.00e+02 5.89e-02 5.55e+00 pdb=" N PRO C 986 " 0.102 5.00e-02 4.00e+02 pdb=" CA PRO C 986 " -0.031 5.00e-02 4.00e+02 pdb=" CD PRO C 986 " -0.032 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" CA VAL G 37 " 0.010 2.00e-02 2.50e+03 2.14e-02 4.58e+00 pdb=" C VAL G 37 " -0.037 2.00e-02 2.50e+03 pdb=" O VAL G 37 " 0.014 2.00e-02 2.50e+03 pdb=" N ARG G 38 " 0.012 2.00e-02 2.50e+03 ... (remaining 4784 not shown) Histogram of nonbonded interaction distances: 2.20 - 2.74: 2118 2.74 - 3.28: 26664 3.28 - 3.82: 43398 3.82 - 4.36: 49622 4.36 - 4.90: 87842 Nonbonded interactions: 209644 Sorted by model distance: nonbonded pdb=" O GLN G 62 " pdb=" NE2 GLN G 65 " model vdw 2.202 3.120 nonbonded pdb=" OE2 GLU B 773 " pdb=" NE ARG B1019 " model vdw 2.223 3.120 nonbonded pdb=" OG SER F 26 " pdb=" OE1 GLN F 27 " model vdw 2.224 3.040 nonbonded pdb=" OE1 GLN B 115 " pdb=" OG1 THR B 167 " model vdw 2.233 3.040 nonbonded pdb=" OG1 THR A1116 " pdb=" OD1 ASP A1118 " model vdw 2.233 3.040 ... (remaining 209639 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 'B' selection = chain 'C' } ncs_group { reference = chain 'D' selection = chain 'E' 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' selection = chain 'S' selection = chain 'T' selection = chain 'U' } ncs_group { reference = chain 'F' selection = (chain 'H' and (resid 1 through 17 or (resid 18 and (name N or name CA or name C \ or name O or name CB )) or resid 19 through 108)) } ncs_group { reference = chain 'G' selection = chain 'I' } 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 group one per residue 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: 8.260 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: 0.040 Extract box with map and model: 1.210 Check model and map are aligned: 0.200 Set scattering table: 0.260 Process input model: 69.580 Find NCS groups from input model: 0.990 Set up NCS constraints: 0.190 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:3.170 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 83.920 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8520 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 0.042 27604 Z= 0.179 Angle : 0.618 9.658 37620 Z= 0.327 Chirality : 0.046 0.385 4362 Planarity : 0.004 0.060 4758 Dihedral : 13.498 89.673 10568 Min Nonbonded Distance : 2.202 Molprobity Statistics. All-atom Clashscore : 8.64 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.18 % Favored : 96.82 % Rotamer: Outliers : 0.00 % Allowed : 0.41 % Favored : 99.59 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.14 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.07 (0.14), residues: 3303 helix: 2.16 (0.22), residues: 639 sheet: 0.25 (0.17), residues: 906 loop : -0.87 (0.14), residues: 1758 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRP H 35 HIS 0.003 0.001 HIS B 66 PHE 0.018 0.001 PHE B 135 TYR 0.016 0.001 TYR A1067 ARG 0.004 0.000 ARG A 983 Details of bonding type rmsd link_NAG-ASN : bond 0.00492 ( 29) link_NAG-ASN : angle 2.61550 ( 87) link_BETA1-4 : bond 0.00384 ( 14) link_BETA1-4 : angle 0.98014 ( 42) hydrogen bonds : bond 0.13134 ( 1089) hydrogen bonds : angle 6.37647 ( 2985) SS BOND : bond 0.00277 ( 42) SS BOND : angle 0.78275 ( 84) covalent geometry : bond 0.00343 (27519) covalent geometry : angle 0.60471 (37407) *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6606 Ramachandran restraints generated. 3303 Oldfield, 0 Emsley, 3303 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6606 Ramachandran restraints generated. 3303 Oldfield, 0 Emsley, 3303 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 241 residues out of total 2943 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 241 time to evaluate : 3.101 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 571 ASP cc_start: 0.8826 (m-30) cc_final: 0.8485 (t0) REVERT: A 985 ASP cc_start: 0.7975 (p0) cc_final: 0.7543 (p0) REVERT: A 1002 GLN cc_start: 0.8310 (tm-30) cc_final: 0.7720 (tm-30) REVERT: B 867 ASP cc_start: 0.7983 (p0) cc_final: 0.7751 (p0) REVERT: B 1002 GLN cc_start: 0.8236 (tm-30) cc_final: 0.7849 (tm-30) REVERT: C 90 VAL cc_start: 0.8472 (t) cc_final: 0.8243 (t) REVERT: C 153 MET cc_start: 0.7306 (ppp) cc_final: 0.6763 (ppp) REVERT: G 3 GLN cc_start: 0.8758 (mm110) cc_final: 0.8274 (mm-40) REVERT: G 106 ASP cc_start: 0.8659 (m-30) cc_final: 0.8443 (m-30) REVERT: H 27 GLN cc_start: 0.7590 (tm-30) cc_final: 0.7000 (tm-30) REVERT: H 104 LEU cc_start: 0.8809 (tp) cc_final: 0.8477 (tp) REVERT: I 13 LYS cc_start: 0.9044 (mmmt) cc_final: 0.8805 (mmmt) REVERT: I 19 LYS cc_start: 0.8710 (tptp) cc_final: 0.8279 (tppt) REVERT: I 73 ASP cc_start: 0.8215 (t0) cc_final: 0.7930 (t0) REVERT: I 87 ARG cc_start: 0.8567 (ptp90) cc_final: 0.8275 (ptp90) outliers start: 0 outliers final: 0 residues processed: 241 average time/residue: 0.3906 time to fit residues: 150.9833 Evaluate side-chains 178 residues out of total 2943 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 178 time to evaluate : 3.097 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 333 random chunks: chunk 281 optimal weight: 2.9990 chunk 252 optimal weight: 10.0000 chunk 140 optimal weight: 6.9990 chunk 86 optimal weight: 6.9990 chunk 170 optimal weight: 5.9990 chunk 134 optimal weight: 4.9990 chunk 261 optimal weight: 1.9990 chunk 101 optimal weight: 9.9990 chunk 158 optimal weight: 0.3980 chunk 194 optimal weight: 9.9990 chunk 302 optimal weight: 7.9990 overall best weight: 3.2788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 121 ASN ** A 901 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 334 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 422 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 804 GLN B 935 GLN ** G 39 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 90 GLN Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3496 r_free = 0.3496 target = 0.075267 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 45)----------------| | r_work = 0.2846 r_free = 0.2846 target = 0.048044 restraints weight = 93615.583| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 41)----------------| | r_work = 0.2898 r_free = 0.2898 target = 0.050004 restraints weight = 43702.521| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 39)----------------| | r_work = 0.2932 r_free = 0.2932 target = 0.051275 restraints weight = 28215.157| |-----------------------------------------------------------------------------| r_work (final): 0.2901 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8539 moved from start: 0.1146 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.072 27604 Z= 0.274 Angle : 0.655 10.163 37620 Z= 0.333 Chirality : 0.047 0.407 4362 Planarity : 0.004 0.060 4758 Dihedral : 7.021 59.556 4504 Min Nonbonded Distance : 2.367 Molprobity Statistics. All-atom Clashscore : 7.50 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.21 % Favored : 95.79 % Rotamer: Outliers : 0.68 % Allowed : 6.83 % Favored : 92.49 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.14 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.10 (0.14), residues: 3303 helix: 2.08 (0.21), residues: 647 sheet: 0.17 (0.17), residues: 854 loop : -1.01 (0.14), residues: 1802 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRP I 47 HIS 0.007 0.001 HIS A1058 PHE 0.027 0.002 PHE C 559 TYR 0.023 0.002 TYR B1067 ARG 0.007 0.001 ARG F 61 Details of bonding type rmsd link_NAG-ASN : bond 0.00501 ( 29) link_NAG-ASN : angle 2.72756 ( 87) link_BETA1-4 : bond 0.00336 ( 14) link_BETA1-4 : angle 1.14509 ( 42) hydrogen bonds : bond 0.05541 ( 1089) hydrogen bonds : angle 5.41987 ( 2985) SS BOND : bond 0.00339 ( 42) SS BOND : angle 1.07401 ( 84) covalent geometry : bond 0.00641 (27519) covalent geometry : angle 0.64058 (37407) *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6606 Ramachandran restraints generated. 3303 Oldfield, 0 Emsley, 3303 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6606 Ramachandran restraints generated. 3303 Oldfield, 0 Emsley, 3303 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 217 residues out of total 2943 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 20 poor density : 197 time to evaluate : 2.996 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 869 MET cc_start: 0.9158 (mtm) cc_final: 0.8610 (mtm) REVERT: A 1002 GLN cc_start: 0.8394 (tm-30) cc_final: 0.7875 (tm-30) REVERT: B 357 ARG cc_start: 0.7069 (OUTLIER) cc_final: 0.6723 (tpp80) REVERT: B 1002 GLN cc_start: 0.8335 (tm-30) cc_final: 0.8081 (tm-30) REVERT: B 1050 MET cc_start: 0.8805 (ptm) cc_final: 0.8589 (ptm) REVERT: C 153 MET cc_start: 0.7339 (ppp) cc_final: 0.6701 (ppp) REVERT: C 776 LYS cc_start: 0.9369 (tppt) cc_final: 0.9151 (tmmt) REVERT: G 3 GLN cc_start: 0.8765 (mm110) cc_final: 0.8279 (mm-40) REVERT: H 27 GLN cc_start: 0.7773 (tm-30) cc_final: 0.7101 (tm-30) REVERT: H 90 GLN cc_start: 0.7963 (OUTLIER) cc_final: 0.6939 (pp30) REVERT: H 104 LEU cc_start: 0.9062 (tp) cc_final: 0.8830 (tp) REVERT: I 73 ASP cc_start: 0.8198 (t0) cc_final: 0.7919 (t0) REVERT: I 82 GLU cc_start: 0.8912 (mm-30) cc_final: 0.8604 (mm-30) outliers start: 20 outliers final: 15 residues processed: 208 average time/residue: 0.3938 time to fit residues: 133.7016 Evaluate side-chains 183 residues out of total 2943 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 17 poor density : 166 time to evaluate : 3.021 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 127 VAL Chi-restraints excluded: chain A residue 197 ILE Chi-restraints excluded: chain B residue 62 VAL Chi-restraints excluded: chain B residue 357 ARG Chi-restraints excluded: chain B residue 587 ILE Chi-restraints excluded: chain B residue 994 ASP Chi-restraints excluded: chain C residue 934 ILE Chi-restraints excluded: chain C residue 959 LEU Chi-restraints excluded: chain F residue 19 VAL Chi-restraints excluded: chain F residue 58 VAL Chi-restraints excluded: chain F residue 72 THR Chi-restraints excluded: chain G residue 86 LEU Chi-restraints excluded: chain G residue 117 VAL Chi-restraints excluded: chain H residue 19 VAL Chi-restraints excluded: chain H residue 90 GLN Chi-restraints excluded: chain I residue 16 SER Chi-restraints excluded: chain I residue 51 ILE Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 333 random chunks: chunk 269 optimal weight: 2.9990 chunk 207 optimal weight: 4.9990 chunk 13 optimal weight: 5.9990 chunk 212 optimal weight: 2.9990 chunk 56 optimal weight: 2.9990 chunk 175 optimal weight: 0.9980 chunk 101 optimal weight: 0.9990 chunk 209 optimal weight: 7.9990 chunk 55 optimal weight: 0.4980 chunk 16 optimal weight: 1.9990 chunk 149 optimal weight: 5.9990 overall best weight: 1.4986 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 334 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 422 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 39 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3515 r_free = 0.3515 target = 0.076201 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 47)----------------| | r_work = 0.2871 r_free = 0.2871 target = 0.048923 restraints weight = 92752.959| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 32)----------------| | r_work = 0.2924 r_free = 0.2924 target = 0.050931 restraints weight = 42829.160| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 48)----------------| | r_work = 0.2958 r_free = 0.2958 target = 0.052229 restraints weight = 27507.092| |-----------------------------------------------------------------------------| r_work (final): 0.2923 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8501 moved from start: 0.1215 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.039 27604 Z= 0.145 Angle : 0.567 10.451 37620 Z= 0.287 Chirality : 0.045 0.396 4362 Planarity : 0.004 0.057 4758 Dihedral : 6.440 59.233 4504 Min Nonbonded Distance : 2.410 Molprobity Statistics. All-atom Clashscore : 6.61 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.09 % Favored : 96.91 % Rotamer: Outliers : 0.71 % Allowed : 9.52 % Favored : 89.77 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.14 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.05 (0.14), residues: 3303 helix: 2.28 (0.21), residues: 651 sheet: 0.26 (0.17), residues: 841 loop : -0.95 (0.14), residues: 1811 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP I 47 HIS 0.007 0.001 HIS F 96 PHE 0.019 0.001 PHE B 592 TYR 0.021 0.001 TYR B1067 ARG 0.005 0.000 ARG F 61 Details of bonding type rmsd link_NAG-ASN : bond 0.00411 ( 29) link_NAG-ASN : angle 2.47856 ( 87) link_BETA1-4 : bond 0.00332 ( 14) link_BETA1-4 : angle 1.04124 ( 42) hydrogen bonds : bond 0.04840 ( 1089) hydrogen bonds : angle 5.08354 ( 2985) SS BOND : bond 0.00267 ( 42) SS BOND : angle 0.83926 ( 84) covalent geometry : bond 0.00334 (27519) covalent geometry : angle 0.55319 (37407) *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6606 Ramachandran restraints generated. 3303 Oldfield, 0 Emsley, 3303 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6606 Ramachandran restraints generated. 3303 Oldfield, 0 Emsley, 3303 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 223 residues out of total 2943 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 21 poor density : 202 time to evaluate : 3.099 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 869 MET cc_start: 0.9105 (mtm) cc_final: 0.8513 (mtm) REVERT: A 987 PRO cc_start: 0.8017 (OUTLIER) cc_final: 0.7812 (Cg_endo) REVERT: A 1002 GLN cc_start: 0.8365 (tm-30) cc_final: 0.7882 (tm-30) REVERT: B 1002 GLN cc_start: 0.8280 (tm-30) cc_final: 0.8067 (tm-30) REVERT: B 1050 MET cc_start: 0.8794 (ptm) cc_final: 0.8588 (ptm) REVERT: C 153 MET cc_start: 0.7306 (ppp) cc_final: 0.6731 (ppp) REVERT: C 988 GLU cc_start: 0.8695 (pm20) cc_final: 0.8457 (pm20) REVERT: C 1050 MET cc_start: 0.8838 (OUTLIER) cc_final: 0.8542 (ptm) REVERT: G 3 GLN cc_start: 0.8794 (mm110) cc_final: 0.8314 (mm-40) REVERT: H 27 GLN cc_start: 0.7798 (tm-30) cc_final: 0.7102 (tm-30) REVERT: I 73 ASP cc_start: 0.8292 (t0) cc_final: 0.7967 (t0) REVERT: I 81 MET cc_start: 0.8181 (ttt) cc_final: 0.7795 (ttt) REVERT: I 82 GLU cc_start: 0.8896 (mm-30) cc_final: 0.8588 (mm-30) outliers start: 21 outliers final: 13 residues processed: 214 average time/residue: 0.3682 time to fit residues: 129.9532 Evaluate side-chains 196 residues out of total 2943 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 15 poor density : 181 time to evaluate : 3.137 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 987 PRO Chi-restraints excluded: chain B residue 62 VAL Chi-restraints excluded: chain B residue 130 VAL Chi-restraints excluded: chain B residue 587 ILE Chi-restraints excluded: chain C residue 127 VAL Chi-restraints excluded: chain C residue 390 LEU Chi-restraints excluded: chain C residue 753 LEU Chi-restraints excluded: chain C residue 934 ILE Chi-restraints excluded: chain C residue 959 LEU Chi-restraints excluded: chain C residue 1050 MET Chi-restraints excluded: chain F residue 72 THR Chi-restraints excluded: chain G residue 117 VAL Chi-restraints excluded: chain H residue 19 VAL Chi-restraints excluded: chain I residue 16 SER Chi-restraints excluded: chain I residue 51 ILE Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 333 random chunks: chunk 113 optimal weight: 5.9990 chunk 158 optimal weight: 2.9990 chunk 212 optimal weight: 2.9990 chunk 65 optimal weight: 4.9990 chunk 210 optimal weight: 0.0040 chunk 64 optimal weight: 1.9990 chunk 201 optimal weight: 9.9990 chunk 193 optimal weight: 7.9990 chunk 77 optimal weight: 0.7980 chunk 326 optimal weight: 3.9990 chunk 103 optimal weight: 6.9990 overall best weight: 1.7598 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 901 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 334 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 422 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3536 r_free = 0.3536 target = 0.076226 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 51)----------------| | r_work = 0.2908 r_free = 0.2908 target = 0.049428 restraints weight = 93588.692| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 41)----------------| | r_work = 0.2960 r_free = 0.2960 target = 0.051408 restraints weight = 43498.405| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 36)----------------| | r_work = 0.2994 r_free = 0.2994 target = 0.052700 restraints weight = 28004.743| |-----------------------------------------------------------------------------| r_work (final): 0.2951 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8538 moved from start: 0.1413 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.066 27604 Z= 0.163 Angle : 0.569 10.138 37620 Z= 0.288 Chirality : 0.045 0.391 4362 Planarity : 0.004 0.071 4758 Dihedral : 6.052 57.458 4504 Min Nonbonded Distance : 2.399 Molprobity Statistics. All-atom Clashscore : 6.46 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.81 % Favored : 96.19 % Rotamer: Outliers : 1.05 % Allowed : 10.81 % Favored : 88.14 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.14 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.09 (0.14), residues: 3303 helix: 2.32 (0.21), residues: 653 sheet: 0.34 (0.18), residues: 826 loop : -0.94 (0.14), residues: 1824 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.001 TRP I 47 HIS 0.004 0.001 HIS B 66 PHE 0.019 0.001 PHE C 559 TYR 0.029 0.001 TYR G 32 ARG 0.009 0.000 ARG G 98 Details of bonding type rmsd link_NAG-ASN : bond 0.00397 ( 29) link_NAG-ASN : angle 2.43343 ( 87) link_BETA1-4 : bond 0.00274 ( 14) link_BETA1-4 : angle 1.06919 ( 42) hydrogen bonds : bond 0.04777 ( 1089) hydrogen bonds : angle 4.97709 ( 2985) SS BOND : bond 0.00264 ( 42) SS BOND : angle 1.30276 ( 84) covalent geometry : bond 0.00380 (27519) covalent geometry : angle 0.55349 (37407) *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6606 Ramachandran restraints generated. 3303 Oldfield, 0 Emsley, 3303 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6606 Ramachandran restraints generated. 3303 Oldfield, 0 Emsley, 3303 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 223 residues out of total 2943 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 31 poor density : 192 time to evaluate : 2.860 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 1002 GLN cc_start: 0.8381 (tm-30) cc_final: 0.7884 (tm-30) REVERT: B 773 GLU cc_start: 0.8812 (tp30) cc_final: 0.8282 (tp30) REVERT: B 1002 GLN cc_start: 0.8273 (tm-30) cc_final: 0.8057 (tm-30) REVERT: C 378 LYS cc_start: 0.8188 (tptp) cc_final: 0.7980 (tptp) REVERT: C 1050 MET cc_start: 0.8879 (ptp) cc_final: 0.8604 (ptm) REVERT: G 3 GLN cc_start: 0.8777 (mm110) cc_final: 0.8301 (mm-40) REVERT: G 98 ARG cc_start: 0.6382 (OUTLIER) cc_final: 0.5032 (tmm-80) REVERT: H 27 GLN cc_start: 0.7899 (tm-30) cc_final: 0.7143 (tm-30) REVERT: I 73 ASP cc_start: 0.8316 (t0) cc_final: 0.7940 (t0) REVERT: I 81 MET cc_start: 0.8265 (ttt) cc_final: 0.7983 (ttt) REVERT: I 87 ARG cc_start: 0.8641 (ptp90) cc_final: 0.8420 (ptp90) outliers start: 31 outliers final: 21 residues processed: 215 average time/residue: 0.3804 time to fit residues: 133.8823 Evaluate side-chains 196 residues out of total 2943 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 22 poor density : 174 time to evaluate : 3.143 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 977 LEU Chi-restraints excluded: chain B residue 62 VAL Chi-restraints excluded: chain B residue 130 VAL Chi-restraints excluded: chain B residue 245 HIS Chi-restraints excluded: chain B residue 587 ILE Chi-restraints excluded: chain C residue 127 VAL Chi-restraints excluded: chain C residue 362 VAL Chi-restraints excluded: chain C residue 390 LEU Chi-restraints excluded: chain C residue 428 ASP Chi-restraints excluded: chain C residue 595 VAL Chi-restraints excluded: chain C residue 934 ILE Chi-restraints excluded: chain C residue 959 LEU Chi-restraints excluded: chain C residue 1145 LEU Chi-restraints excluded: chain F residue 58 VAL Chi-restraints excluded: chain F residue 72 THR Chi-restraints excluded: chain G residue 5 VAL Chi-restraints excluded: chain G residue 98 ARG Chi-restraints excluded: chain G residue 117 VAL Chi-restraints excluded: chain H residue 19 VAL Chi-restraints excluded: chain I residue 16 SER Chi-restraints excluded: chain I residue 51 ILE Chi-restraints excluded: chain I residue 104 ASP Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 333 random chunks: chunk 85 optimal weight: 0.8980 chunk 103 optimal weight: 10.0000 chunk 306 optimal weight: 20.0000 chunk 67 optimal weight: 1.9990 chunk 305 optimal weight: 20.0000 chunk 303 optimal weight: 20.0000 chunk 215 optimal weight: 0.8980 chunk 246 optimal weight: 5.9990 chunk 313 optimal weight: 4.9990 chunk 229 optimal weight: 7.9990 chunk 110 optimal weight: 6.9990 overall best weight: 2.9586 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 901 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 334 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 422 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 603 ASN C 121 ASN C 957 GLN H 90 GLN Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3512 r_free = 0.3512 target = 0.075434 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 55)----------------| | r_work = 0.2881 r_free = 0.2881 target = 0.048521 restraints weight = 94617.207| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 41)----------------| | r_work = 0.2934 r_free = 0.2934 target = 0.050469 restraints weight = 44521.483| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 43)----------------| | r_work = 0.2967 r_free = 0.2967 target = 0.051728 restraints weight = 28880.846| |-----------------------------------------------------------------------------| r_work (final): 0.2918 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8574 moved from start: 0.1696 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.072 27604 Z= 0.248 Angle : 0.622 10.517 37620 Z= 0.315 Chirality : 0.046 0.402 4362 Planarity : 0.004 0.062 4758 Dihedral : 5.927 56.437 4504 Min Nonbonded Distance : 2.377 Molprobity Statistics. All-atom Clashscore : 7.18 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.42 % Favored : 95.58 % Rotamer: Outliers : 2.04 % Allowed : 11.76 % Favored : 86.20 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.14 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.03 (0.14), residues: 3303 helix: 2.22 (0.21), residues: 650 sheet: 0.21 (0.17), residues: 849 loop : -1.00 (0.14), residues: 1804 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP I 47 HIS 0.006 0.001 HIS A1058 PHE 0.024 0.001 PHE C 559 TYR 0.020 0.002 TYR B1067 ARG 0.005 0.000 ARG F 61 Details of bonding type rmsd link_NAG-ASN : bond 0.00462 ( 29) link_NAG-ASN : angle 2.58268 ( 87) link_BETA1-4 : bond 0.00261 ( 14) link_BETA1-4 : angle 1.20419 ( 42) hydrogen bonds : bond 0.05251 ( 1089) hydrogen bonds : angle 5.14722 ( 2985) SS BOND : bond 0.00319 ( 42) SS BOND : angle 1.16464 ( 84) covalent geometry : bond 0.00581 (27519) covalent geometry : angle 0.60699 (37407) *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6606 Ramachandran restraints generated. 3303 Oldfield, 0 Emsley, 3303 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6606 Ramachandran restraints generated. 3303 Oldfield, 0 Emsley, 3303 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 250 residues out of total 2943 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 60 poor density : 190 time to evaluate : 2.973 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 1002 GLN cc_start: 0.8418 (tm-30) cc_final: 0.7934 (tm-30) REVERT: B 740 MET cc_start: 0.9133 (OUTLIER) cc_final: 0.8285 (tmm) REVERT: B 1002 GLN cc_start: 0.8317 (tm-30) cc_final: 0.8112 (tm-30) REVERT: C 153 MET cc_start: 0.7339 (ppp) cc_final: 0.6872 (ppp) REVERT: C 378 LYS cc_start: 0.8273 (tptp) cc_final: 0.8023 (tptp) REVERT: F 107 LYS cc_start: 0.7305 (mppt) cc_final: 0.6915 (mptt) REVERT: G 3 GLN cc_start: 0.8789 (mm110) cc_final: 0.8322 (mm-40) REVERT: G 98 ARG cc_start: 0.6373 (OUTLIER) cc_final: 0.5371 (tmm-80) REVERT: H 27 GLN cc_start: 0.7884 (tm-30) cc_final: 0.7046 (tm-30) REVERT: H 90 GLN cc_start: 0.8034 (OUTLIER) cc_final: 0.6966 (pp30) REVERT: I 73 ASP cc_start: 0.8250 (t0) cc_final: 0.7979 (t0) REVERT: I 81 MET cc_start: 0.8281 (ttt) cc_final: 0.7979 (ttt) REVERT: I 82 GLU cc_start: 0.8893 (mm-30) cc_final: 0.8624 (mm-30) outliers start: 60 outliers final: 41 residues processed: 231 average time/residue: 0.5014 time to fit residues: 195.3879 Evaluate side-chains 218 residues out of total 2943 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 44 poor density : 174 time to evaluate : 4.018 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 127 VAL Chi-restraints excluded: chain A residue 705 VAL Chi-restraints excluded: chain A residue 963 VAL Chi-restraints excluded: chain A residue 977 LEU Chi-restraints excluded: chain B residue 62 VAL Chi-restraints excluded: chain B residue 130 VAL Chi-restraints excluded: chain B residue 245 HIS Chi-restraints excluded: chain B residue 392 PHE Chi-restraints excluded: chain B residue 587 ILE Chi-restraints excluded: chain B residue 740 MET Chi-restraints excluded: chain B residue 805 ILE Chi-restraints excluded: chain B residue 896 ILE Chi-restraints excluded: chain B residue 934 ILE Chi-restraints excluded: chain B residue 994 ASP Chi-restraints excluded: chain B residue 1077 THR Chi-restraints excluded: chain B residue 1116 THR Chi-restraints excluded: chain C residue 127 VAL Chi-restraints excluded: chain C residue 362 VAL Chi-restraints excluded: chain C residue 390 LEU Chi-restraints excluded: chain C residue 395 VAL Chi-restraints excluded: chain C residue 428 ASP Chi-restraints excluded: chain C residue 578 ASP Chi-restraints excluded: chain C residue 595 VAL Chi-restraints excluded: chain C residue 615 VAL Chi-restraints excluded: chain C residue 753 LEU Chi-restraints excluded: chain C residue 780 GLU Chi-restraints excluded: chain C residue 934 ILE Chi-restraints excluded: chain C residue 957 GLN Chi-restraints excluded: chain C residue 959 LEU Chi-restraints excluded: chain C residue 1104 VAL Chi-restraints excluded: chain C residue 1145 LEU Chi-restraints excluded: chain F residue 19 VAL Chi-restraints excluded: chain F residue 58 VAL Chi-restraints excluded: chain F residue 72 THR Chi-restraints excluded: chain G residue 5 VAL Chi-restraints excluded: chain G residue 98 ARG Chi-restraints excluded: chain G residue 117 VAL Chi-restraints excluded: chain H residue 90 GLN Chi-restraints excluded: chain I residue 11 VAL Chi-restraints excluded: chain I residue 16 SER Chi-restraints excluded: chain I residue 51 ILE Chi-restraints excluded: chain I residue 68 VAL Chi-restraints excluded: chain I residue 69 THR Chi-restraints excluded: chain I residue 104 ASP Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 333 random chunks: chunk 264 optimal weight: 1.9990 chunk 184 optimal weight: 2.9990 chunk 306 optimal weight: 20.0000 chunk 276 optimal weight: 1.9990 chunk 15 optimal weight: 4.9990 chunk 22 optimal weight: 5.9990 chunk 241 optimal weight: 2.9990 chunk 332 optimal weight: 1.9990 chunk 293 optimal weight: 1.9990 chunk 316 optimal weight: 5.9990 chunk 202 optimal weight: 7.9990 overall best weight: 2.1990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 901 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 334 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 422 ASN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3474 r_free = 0.3474 target = 0.074836 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 55)----------------| | r_work = 0.2827 r_free = 0.2827 target = 0.047894 restraints weight = 92838.117| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 38)----------------| | r_work = 0.2879 r_free = 0.2879 target = 0.049847 restraints weight = 43410.142| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 33)----------------| | r_work = 0.2913 r_free = 0.2913 target = 0.051108 restraints weight = 27888.631| |-----------------------------------------------------------------------------| r_work (final): 0.2881 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8498 moved from start: 0.1799 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.043 27604 Z= 0.191 Angle : 0.590 10.269 37620 Z= 0.299 Chirality : 0.045 0.396 4362 Planarity : 0.004 0.055 4758 Dihedral : 5.757 54.043 4504 Min Nonbonded Distance : 2.394 Molprobity Statistics. All-atom Clashscore : 6.57 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.09 % Favored : 95.91 % Rotamer: Outliers : 1.87 % Allowed : 13.09 % Favored : 85.04 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.14 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.04 (0.15), residues: 3303 helix: 2.32 (0.21), residues: 648 sheet: 0.25 (0.18), residues: 837 loop : -0.96 (0.14), residues: 1818 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.001 TRP C 436 HIS 0.004 0.001 HIS B 66 PHE 0.020 0.001 PHE C 559 TYR 0.021 0.001 TYR B1067 ARG 0.006 0.000 ARG I 87 Details of bonding type rmsd link_NAG-ASN : bond 0.00398 ( 29) link_NAG-ASN : angle 2.48835 ( 87) link_BETA1-4 : bond 0.00271 ( 14) link_BETA1-4 : angle 1.11197 ( 42) hydrogen bonds : bond 0.04965 ( 1089) hydrogen bonds : angle 5.06877 ( 2985) SS BOND : bond 0.00378 ( 42) SS BOND : angle 0.98265 ( 84) covalent geometry : bond 0.00447 (27519) covalent geometry : angle 0.57618 (37407) *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6606 Ramachandran restraints generated. 3303 Oldfield, 0 Emsley, 3303 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6606 Ramachandran restraints generated. 3303 Oldfield, 0 Emsley, 3303 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 243 residues out of total 2943 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 55 poor density : 188 time to evaluate : 3.342 Fit side-chains revert: symmetry clash REVERT: A 983 ARG cc_start: 0.8899 (tmm-80) cc_final: 0.8453 (tmm-80) REVERT: A 1002 GLN cc_start: 0.8380 (tm-30) cc_final: 0.7888 (tm-30) REVERT: B 740 MET cc_start: 0.9096 (OUTLIER) cc_final: 0.8209 (tmm) REVERT: B 1002 GLN cc_start: 0.8295 (tm-30) cc_final: 0.8079 (tm-30) REVERT: C 153 MET cc_start: 0.7401 (ppp) cc_final: 0.6908 (ppp) REVERT: C 378 LYS cc_start: 0.8200 (tptp) cc_final: 0.7913 (tptp) REVERT: C 583 GLU cc_start: 0.8374 (OUTLIER) cc_final: 0.7962 (pm20) REVERT: F 55 GLU cc_start: 0.7987 (tt0) cc_final: 0.7786 (mt-10) REVERT: F 107 LYS cc_start: 0.7353 (mppt) cc_final: 0.6934 (mptt) REVERT: G 3 GLN cc_start: 0.8817 (mm110) cc_final: 0.8347 (mm-40) REVERT: G 98 ARG cc_start: 0.6148 (OUTLIER) cc_final: 0.5365 (tmm-80) REVERT: H 27 GLN cc_start: 0.7979 (tm-30) cc_final: 0.7186 (tm-30) REVERT: I 19 LYS cc_start: 0.8719 (tptp) cc_final: 0.8230 (tptp) REVERT: I 73 ASP cc_start: 0.8273 (t0) cc_final: 0.7990 (t0) REVERT: I 81 MET cc_start: 0.8214 (ttt) cc_final: 0.7616 (ttt) REVERT: I 82 GLU cc_start: 0.8852 (mm-30) cc_final: 0.8569 (mm-30) outliers start: 55 outliers final: 40 residues processed: 224 average time/residue: 0.3829 time to fit residues: 140.1891 Evaluate side-chains 219 residues out of total 2943 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 43 poor density : 176 time to evaluate : 2.844 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 62 VAL Chi-restraints excluded: chain A residue 705 VAL Chi-restraints excluded: chain A residue 869 MET Chi-restraints excluded: chain A residue 977 LEU Chi-restraints excluded: chain A residue 996 LEU Chi-restraints excluded: chain B residue 62 VAL Chi-restraints excluded: chain B residue 130 VAL Chi-restraints excluded: chain B residue 245 HIS Chi-restraints excluded: chain B residue 386 LYS Chi-restraints excluded: chain B residue 392 PHE Chi-restraints excluded: chain B residue 587 ILE Chi-restraints excluded: chain B residue 740 MET Chi-restraints excluded: chain B residue 791 THR Chi-restraints excluded: chain B residue 805 ILE Chi-restraints excluded: chain B residue 934 ILE Chi-restraints excluded: chain B residue 994 ASP Chi-restraints excluded: chain B residue 1077 THR Chi-restraints excluded: chain B residue 1116 THR Chi-restraints excluded: chain C residue 127 VAL Chi-restraints excluded: chain C residue 362 VAL Chi-restraints excluded: chain C residue 390 LEU Chi-restraints excluded: chain C residue 395 VAL Chi-restraints excluded: chain C residue 428 ASP Chi-restraints excluded: chain C residue 430 THR Chi-restraints excluded: chain C residue 578 ASP Chi-restraints excluded: chain C residue 583 GLU Chi-restraints excluded: chain C residue 595 VAL Chi-restraints excluded: chain C residue 615 VAL Chi-restraints excluded: chain C residue 934 ILE Chi-restraints excluded: chain C residue 959 LEU Chi-restraints excluded: chain C residue 1145 LEU Chi-restraints excluded: chain F residue 19 VAL Chi-restraints excluded: chain F residue 58 VAL Chi-restraints excluded: chain F residue 72 THR Chi-restraints excluded: chain G residue 5 VAL Chi-restraints excluded: chain G residue 98 ARG Chi-restraints excluded: chain G residue 117 VAL Chi-restraints excluded: chain H residue 19 VAL Chi-restraints excluded: chain I residue 11 VAL Chi-restraints excluded: chain I residue 51 ILE Chi-restraints excluded: chain I residue 57 ILE Chi-restraints excluded: chain I residue 69 THR Chi-restraints excluded: chain I residue 104 ASP Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 333 random chunks: chunk 85 optimal weight: 1.9990 chunk 241 optimal weight: 2.9990 chunk 97 optimal weight: 0.6980 chunk 74 optimal weight: 5.9990 chunk 219 optimal weight: 4.9990 chunk 157 optimal weight: 5.9990 chunk 287 optimal weight: 2.9990 chunk 298 optimal weight: 10.0000 chunk 217 optimal weight: 5.9990 chunk 84 optimal weight: 0.9990 chunk 94 optimal weight: 6.9990 overall best weight: 1.9388 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 901 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 334 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 992 GLN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3479 r_free = 0.3479 target = 0.074973 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 46)----------------| | r_work = 0.2836 r_free = 0.2836 target = 0.048141 restraints weight = 92554.335| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 46)----------------| | r_work = 0.2887 r_free = 0.2887 target = 0.050089 restraints weight = 43043.047| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 32)----------------| | r_work = 0.2921 r_free = 0.2921 target = 0.051361 restraints weight = 27622.870| |-----------------------------------------------------------------------------| r_work (final): 0.2886 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8490 moved from start: 0.1869 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.068 27604 Z= 0.174 Angle : 0.581 10.154 37620 Z= 0.295 Chirality : 0.045 0.390 4362 Planarity : 0.004 0.052 4758 Dihedral : 5.567 54.194 4504 Min Nonbonded Distance : 2.398 Molprobity Statistics. All-atom Clashscore : 6.35 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.39 % Favored : 95.61 % Rotamer: Outliers : 1.97 % Allowed : 13.60 % Favored : 84.43 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.14 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.07 (0.15), residues: 3303 helix: 2.41 (0.21), residues: 642 sheet: 0.20 (0.17), residues: 853 loop : -0.93 (0.14), residues: 1808 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.001 TRP C 436 HIS 0.004 0.001 HIS B 66 PHE 0.018 0.001 PHE C 559 TYR 0.021 0.001 TYR B1067 ARG 0.004 0.000 ARG F 61 Details of bonding type rmsd link_NAG-ASN : bond 0.00378 ( 29) link_NAG-ASN : angle 2.42357 ( 87) link_BETA1-4 : bond 0.00287 ( 14) link_BETA1-4 : angle 1.08049 ( 42) hydrogen bonds : bond 0.04790 ( 1089) hydrogen bonds : angle 5.00951 ( 2985) SS BOND : bond 0.00315 ( 42) SS BOND : angle 1.11536 ( 84) covalent geometry : bond 0.00407 (27519) covalent geometry : angle 0.56738 (37407) *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6606 Ramachandran restraints generated. 3303 Oldfield, 0 Emsley, 3303 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6606 Ramachandran restraints generated. 3303 Oldfield, 0 Emsley, 3303 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 243 residues out of total 2943 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 58 poor density : 185 time to evaluate : 3.000 Fit side-chains revert: symmetry clash REVERT: A 957 GLN cc_start: 0.8667 (pp30) cc_final: 0.8295 (pp30) REVERT: A 983 ARG cc_start: 0.8914 (tmm-80) cc_final: 0.8506 (tmm-80) REVERT: A 1002 GLN cc_start: 0.8369 (tm-30) cc_final: 0.7869 (tm-30) REVERT: B 740 MET cc_start: 0.9062 (OUTLIER) cc_final: 0.8209 (tmm) REVERT: B 1002 GLN cc_start: 0.8308 (tm-30) cc_final: 0.8072 (tm-30) REVERT: C 153 MET cc_start: 0.7390 (ppp) cc_final: 0.6914 (ppp) REVERT: C 378 LYS cc_start: 0.8195 (tptp) cc_final: 0.7878 (tptp) REVERT: C 983 ARG cc_start: 0.8564 (tpp80) cc_final: 0.8310 (tpp80) REVERT: F 107 LYS cc_start: 0.7420 (mppt) cc_final: 0.6986 (mptt) REVERT: G 3 GLN cc_start: 0.8809 (mm110) cc_final: 0.8333 (mm-40) REVERT: G 98 ARG cc_start: 0.6044 (OUTLIER) cc_final: 0.5792 (tmm-80) REVERT: H 27 GLN cc_start: 0.8010 (tm-30) cc_final: 0.7196 (tm-30) REVERT: I 19 LYS cc_start: 0.8718 (tptp) cc_final: 0.8245 (tptp) REVERT: I 73 ASP cc_start: 0.8308 (t0) cc_final: 0.8033 (t0) REVERT: I 81 MET cc_start: 0.8237 (ttt) cc_final: 0.7664 (ttt) REVERT: I 82 GLU cc_start: 0.8835 (mm-30) cc_final: 0.8538 (mm-30) REVERT: I 87 ARG cc_start: 0.8832 (ptp90) cc_final: 0.8572 (ptp90) outliers start: 58 outliers final: 45 residues processed: 224 average time/residue: 0.3730 time to fit residues: 137.8443 Evaluate side-chains 221 residues out of total 2943 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 47 poor density : 174 time to evaluate : 3.003 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 36 VAL Chi-restraints excluded: chain A residue 62 VAL Chi-restraints excluded: chain A residue 159 VAL Chi-restraints excluded: chain A residue 705 VAL Chi-restraints excluded: chain A residue 869 MET Chi-restraints excluded: chain A residue 977 LEU Chi-restraints excluded: chain A residue 996 LEU Chi-restraints excluded: chain B residue 62 VAL Chi-restraints excluded: chain B residue 130 VAL Chi-restraints excluded: chain B residue 245 HIS Chi-restraints excluded: chain B residue 392 PHE Chi-restraints excluded: chain B residue 587 ILE Chi-restraints excluded: chain B residue 740 MET Chi-restraints excluded: chain B residue 791 THR Chi-restraints excluded: chain B residue 805 ILE Chi-restraints excluded: chain B residue 934 ILE Chi-restraints excluded: chain B residue 994 ASP Chi-restraints excluded: chain B residue 1077 THR Chi-restraints excluded: chain C residue 127 VAL Chi-restraints excluded: chain C residue 362 VAL Chi-restraints excluded: chain C residue 390 LEU Chi-restraints excluded: chain C residue 395 VAL Chi-restraints excluded: chain C residue 428 ASP Chi-restraints excluded: chain C residue 430 THR Chi-restraints excluded: chain C residue 578 ASP Chi-restraints excluded: chain C residue 595 VAL Chi-restraints excluded: chain C residue 615 VAL Chi-restraints excluded: chain C residue 697 MET Chi-restraints excluded: chain C residue 934 ILE Chi-restraints excluded: chain C residue 959 LEU Chi-restraints excluded: chain C residue 1104 VAL Chi-restraints excluded: chain C residue 1145 LEU Chi-restraints excluded: chain F residue 19 VAL Chi-restraints excluded: chain F residue 58 VAL Chi-restraints excluded: chain F residue 72 THR Chi-restraints excluded: chain F residue 93 SER Chi-restraints excluded: chain F residue 104 LEU Chi-restraints excluded: chain G residue 5 VAL Chi-restraints excluded: chain G residue 71 THR Chi-restraints excluded: chain G residue 86 LEU Chi-restraints excluded: chain G residue 98 ARG Chi-restraints excluded: chain G residue 117 VAL Chi-restraints excluded: chain I residue 11 VAL Chi-restraints excluded: chain I residue 51 ILE Chi-restraints excluded: chain I residue 57 ILE Chi-restraints excluded: chain I residue 68 VAL Chi-restraints excluded: chain I residue 69 THR Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 333 random chunks: chunk 79 optimal weight: 1.9990 chunk 244 optimal weight: 4.9990 chunk 211 optimal weight: 5.9990 chunk 88 optimal weight: 2.9990 chunk 28 optimal weight: 4.9990 chunk 123 optimal weight: 6.9990 chunk 310 optimal weight: 5.9990 chunk 134 optimal weight: 1.9990 chunk 130 optimal weight: 8.9990 chunk 111 optimal weight: 0.9980 chunk 141 optimal weight: 0.7980 overall best weight: 1.7586 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 901 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 188 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 207 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 334 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 613 GLN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3478 r_free = 0.3478 target = 0.075700 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 51)----------------| | r_work = 0.2828 r_free = 0.2828 target = 0.048915 restraints weight = 93077.959| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 40)----------------| | r_work = 0.2881 r_free = 0.2881 target = 0.050881 restraints weight = 45089.489| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 34)----------------| | r_work = 0.2916 r_free = 0.2916 target = 0.052173 restraints weight = 29472.712| |-----------------------------------------------------------------------------| r_work (final): 0.2895 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8515 moved from start: 0.1956 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.066 27604 Z= 0.163 Angle : 0.579 10.035 37620 Z= 0.293 Chirality : 0.045 0.386 4362 Planarity : 0.004 0.052 4758 Dihedral : 5.420 54.298 4504 Min Nonbonded Distance : 2.409 Molprobity Statistics. All-atom Clashscore : 6.31 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.12 % Favored : 95.88 % Rotamer: Outliers : 2.04 % Allowed : 13.87 % Favored : 84.09 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.14 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.11 (0.15), residues: 3303 helix: 2.52 (0.21), residues: 636 sheet: 0.22 (0.17), residues: 858 loop : -0.93 (0.14), residues: 1809 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.001 TRP C 436 HIS 0.005 0.001 HIS B 66 PHE 0.017 0.001 PHE C 559 TYR 0.024 0.001 TYR G 32 ARG 0.004 0.000 ARG F 61 Details of bonding type rmsd link_NAG-ASN : bond 0.00369 ( 29) link_NAG-ASN : angle 2.37169 ( 87) link_BETA1-4 : bond 0.00284 ( 14) link_BETA1-4 : angle 1.06083 ( 42) hydrogen bonds : bond 0.04665 ( 1089) hydrogen bonds : angle 4.96510 ( 2985) SS BOND : bond 0.00351 ( 42) SS BOND : angle 1.01634 ( 84) covalent geometry : bond 0.00381 (27519) covalent geometry : angle 0.56596 (37407) *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6606 Ramachandran restraints generated. 3303 Oldfield, 0 Emsley, 3303 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6606 Ramachandran restraints generated. 3303 Oldfield, 0 Emsley, 3303 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 247 residues out of total 2943 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 60 poor density : 187 time to evaluate : 3.018 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 957 GLN cc_start: 0.8668 (pp30) cc_final: 0.8307 (pp30) REVERT: A 983 ARG cc_start: 0.8926 (tmm-80) cc_final: 0.8545 (tmm-80) REVERT: A 1002 GLN cc_start: 0.8373 (tm-30) cc_final: 0.7861 (tm-30) REVERT: B 740 MET cc_start: 0.9039 (OUTLIER) cc_final: 0.8209 (tmm) REVERT: B 1002 GLN cc_start: 0.8270 (tm-30) cc_final: 0.8026 (tm-30) REVERT: C 153 MET cc_start: 0.7438 (ppp) cc_final: 0.6953 (ppp) REVERT: C 378 LYS cc_start: 0.8256 (tptp) cc_final: 0.7916 (tptp) REVERT: C 405 ASP cc_start: 0.8437 (m-30) cc_final: 0.8236 (m-30) REVERT: C 583 GLU cc_start: 0.8348 (OUTLIER) cc_final: 0.7747 (pm20) REVERT: F 55 GLU cc_start: 0.7678 (mt-10) cc_final: 0.7136 (mt-10) REVERT: F 107 LYS cc_start: 0.7445 (mppt) cc_final: 0.7021 (mptt) REVERT: G 3 GLN cc_start: 0.8804 (mm110) cc_final: 0.8327 (mm-40) REVERT: G 54 ILE cc_start: 0.9275 (tp) cc_final: 0.8956 (mp) REVERT: G 98 ARG cc_start: 0.6261 (OUTLIER) cc_final: 0.5346 (tmm-80) REVERT: H 27 GLN cc_start: 0.8030 (tm-30) cc_final: 0.7245 (tm-30) REVERT: I 19 LYS cc_start: 0.8723 (tptp) cc_final: 0.8473 (tptm) REVERT: I 73 ASP cc_start: 0.8382 (t0) cc_final: 0.8125 (t0) REVERT: I 82 GLU cc_start: 0.8818 (mm-30) cc_final: 0.8539 (mm-30) REVERT: I 87 ARG cc_start: 0.8827 (ptp90) cc_final: 0.8564 (ptp90) outliers start: 60 outliers final: 50 residues processed: 230 average time/residue: 0.3771 time to fit residues: 143.7995 Evaluate side-chains 228 residues out of total 2943 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 53 poor density : 175 time to evaluate : 3.120 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 36 VAL Chi-restraints excluded: chain A residue 62 VAL Chi-restraints excluded: chain A residue 159 VAL Chi-restraints excluded: chain A residue 705 VAL Chi-restraints excluded: chain A residue 785 VAL Chi-restraints excluded: chain A residue 869 MET Chi-restraints excluded: chain A residue 961 THR Chi-restraints excluded: chain A residue 963 VAL Chi-restraints excluded: chain A residue 977 LEU Chi-restraints excluded: chain A residue 996 LEU Chi-restraints excluded: chain B residue 62 VAL Chi-restraints excluded: chain B residue 130 VAL Chi-restraints excluded: chain B residue 245 HIS Chi-restraints excluded: chain B residue 392 PHE Chi-restraints excluded: chain B residue 587 ILE Chi-restraints excluded: chain B residue 740 MET Chi-restraints excluded: chain B residue 791 THR Chi-restraints excluded: chain B residue 805 ILE Chi-restraints excluded: chain B residue 934 ILE Chi-restraints excluded: chain B residue 994 ASP Chi-restraints excluded: chain B residue 1077 THR Chi-restraints excluded: chain B residue 1116 THR Chi-restraints excluded: chain C residue 127 VAL Chi-restraints excluded: chain C residue 362 VAL Chi-restraints excluded: chain C residue 390 LEU Chi-restraints excluded: chain C residue 395 VAL Chi-restraints excluded: chain C residue 428 ASP Chi-restraints excluded: chain C residue 430 THR Chi-restraints excluded: chain C residue 578 ASP Chi-restraints excluded: chain C residue 583 GLU Chi-restraints excluded: chain C residue 595 VAL Chi-restraints excluded: chain C residue 615 VAL Chi-restraints excluded: chain C residue 934 ILE Chi-restraints excluded: chain C residue 959 LEU Chi-restraints excluded: chain C residue 1104 VAL Chi-restraints excluded: chain C residue 1145 LEU Chi-restraints excluded: chain F residue 19 VAL Chi-restraints excluded: chain F residue 58 VAL Chi-restraints excluded: chain F residue 72 THR Chi-restraints excluded: chain F residue 93 SER Chi-restraints excluded: chain F residue 104 LEU Chi-restraints excluded: chain G residue 5 VAL Chi-restraints excluded: chain G residue 32 TYR Chi-restraints excluded: chain G residue 71 THR Chi-restraints excluded: chain G residue 86 LEU Chi-restraints excluded: chain G residue 98 ARG Chi-restraints excluded: chain G residue 100 THR Chi-restraints excluded: chain G residue 117 VAL Chi-restraints excluded: chain H residue 93 SER Chi-restraints excluded: chain I residue 11 VAL Chi-restraints excluded: chain I residue 51 ILE Chi-restraints excluded: chain I residue 57 ILE Chi-restraints excluded: chain I residue 68 VAL Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 333 random chunks: chunk 153 optimal weight: 0.0970 chunk 12 optimal weight: 10.0000 chunk 60 optimal weight: 0.9990 chunk 258 optimal weight: 0.0010 chunk 192 optimal weight: 0.9990 chunk 29 optimal weight: 1.9990 chunk 312 optimal weight: 8.9990 chunk 307 optimal weight: 8.9990 chunk 297 optimal weight: 8.9990 chunk 65 optimal weight: 2.9990 chunk 108 optimal weight: 4.9990 overall best weight: 0.8190 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 901 GLN ** B 334 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3501 r_free = 0.3501 target = 0.076752 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 48)----------------| | r_work = 0.2864 r_free = 0.2864 target = 0.050126 restraints weight = 92488.147| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 46)----------------| | r_work = 0.2917 r_free = 0.2917 target = 0.052132 restraints weight = 44427.889| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 45)----------------| | r_work = 0.2952 r_free = 0.2952 target = 0.053455 restraints weight = 28889.587| |-----------------------------------------------------------------------------| r_work (final): 0.2927 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8464 moved from start: 0.1978 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.043 27604 Z= 0.113 Angle : 0.564 9.823 37620 Z= 0.283 Chirality : 0.045 0.374 4362 Planarity : 0.004 0.051 4758 Dihedral : 5.131 54.334 4504 Min Nonbonded Distance : 2.456 Molprobity Statistics. All-atom Clashscore : 5.79 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.42 % Favored : 96.58 % Rotamer: Outliers : 1.39 % Allowed : 14.45 % Favored : 84.16 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.14 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.17 (0.15), residues: 3303 helix: 2.41 (0.21), residues: 656 sheet: 0.33 (0.17), residues: 855 loop : -0.89 (0.14), residues: 1792 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP C 436 HIS 0.006 0.001 HIS B 66 PHE 0.013 0.001 PHE C 559 TYR 0.031 0.001 TYR G 32 ARG 0.005 0.000 ARG G 50 Details of bonding type rmsd link_NAG-ASN : bond 0.00385 ( 29) link_NAG-ASN : angle 2.22275 ( 87) link_BETA1-4 : bond 0.00394 ( 14) link_BETA1-4 : angle 0.97726 ( 42) hydrogen bonds : bond 0.04250 ( 1089) hydrogen bonds : angle 4.83881 ( 2985) SS BOND : bond 0.00251 ( 42) SS BOND : angle 0.77574 ( 84) covalent geometry : bond 0.00260 (27519) covalent geometry : angle 0.55312 (37407) *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6606 Ramachandran restraints generated. 3303 Oldfield, 0 Emsley, 3303 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6606 Ramachandran restraints generated. 3303 Oldfield, 0 Emsley, 3303 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 240 residues out of total 2943 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 41 poor density : 199 time to evaluate : 3.389 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 957 GLN cc_start: 0.8625 (pp30) cc_final: 0.8280 (pp30) REVERT: A 983 ARG cc_start: 0.8918 (tmm-80) cc_final: 0.8585 (tmm-80) REVERT: A 1002 GLN cc_start: 0.8324 (tm-30) cc_final: 0.7801 (tm-30) REVERT: B 740 MET cc_start: 0.8959 (OUTLIER) cc_final: 0.8185 (tmm) REVERT: B 1002 GLN cc_start: 0.8224 (tm-30) cc_final: 0.7982 (tm-30) REVERT: C 153 MET cc_start: 0.7468 (ppp) cc_final: 0.6973 (ppp) REVERT: C 378 LYS cc_start: 0.8205 (tptp) cc_final: 0.7863 (tptp) REVERT: C 583 GLU cc_start: 0.8344 (OUTLIER) cc_final: 0.7755 (pm20) REVERT: C 615 VAL cc_start: 0.9556 (OUTLIER) cc_final: 0.9316 (m) REVERT: C 983 ARG cc_start: 0.8645 (tpp80) cc_final: 0.8399 (tpp80) REVERT: F 55 GLU cc_start: 0.7650 (mt-10) cc_final: 0.7430 (mp0) REVERT: F 107 LYS cc_start: 0.7488 (mppt) cc_final: 0.7074 (mptt) REVERT: G 3 GLN cc_start: 0.8827 (mm110) cc_final: 0.8360 (mm-40) REVERT: G 98 ARG cc_start: 0.6372 (OUTLIER) cc_final: 0.5332 (tmm-80) REVERT: H 27 GLN cc_start: 0.8031 (tm-30) cc_final: 0.7223 (tm-30) REVERT: I 73 ASP cc_start: 0.8370 (t0) cc_final: 0.8088 (t0) REVERT: I 81 MET cc_start: 0.8190 (ttt) cc_final: 0.7707 (ttt) REVERT: I 82 GLU cc_start: 0.8779 (mm-30) cc_final: 0.8578 (mm-30) REVERT: I 87 ARG cc_start: 0.8760 (ptp90) cc_final: 0.8494 (ptp90) outliers start: 41 outliers final: 34 residues processed: 227 average time/residue: 0.4765 time to fit residues: 180.2266 Evaluate side-chains 219 residues out of total 2943 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 38 poor density : 181 time to evaluate : 4.252 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 62 VAL Chi-restraints excluded: chain A residue 159 VAL Chi-restraints excluded: chain A residue 705 VAL Chi-restraints excluded: chain A residue 977 LEU Chi-restraints excluded: chain A residue 996 LEU Chi-restraints excluded: chain B residue 62 VAL Chi-restraints excluded: chain B residue 130 VAL Chi-restraints excluded: chain B residue 245 HIS Chi-restraints excluded: chain B residue 392 PHE Chi-restraints excluded: chain B residue 587 ILE Chi-restraints excluded: chain B residue 740 MET Chi-restraints excluded: chain B residue 805 ILE Chi-restraints excluded: chain B residue 934 ILE Chi-restraints excluded: chain B residue 1077 THR Chi-restraints excluded: chain B residue 1116 THR Chi-restraints excluded: chain C residue 127 VAL Chi-restraints excluded: chain C residue 362 VAL Chi-restraints excluded: chain C residue 390 LEU Chi-restraints excluded: chain C residue 428 ASP Chi-restraints excluded: chain C residue 430 THR Chi-restraints excluded: chain C residue 583 GLU Chi-restraints excluded: chain C residue 595 VAL Chi-restraints excluded: chain C residue 615 VAL Chi-restraints excluded: chain C residue 697 MET Chi-restraints excluded: chain C residue 934 ILE Chi-restraints excluded: chain C residue 1145 LEU Chi-restraints excluded: chain F residue 19 VAL Chi-restraints excluded: chain F residue 93 SER Chi-restraints excluded: chain F residue 104 LEU Chi-restraints excluded: chain G residue 5 VAL Chi-restraints excluded: chain G residue 32 TYR Chi-restraints excluded: chain G residue 86 LEU Chi-restraints excluded: chain G residue 98 ARG Chi-restraints excluded: chain G residue 117 VAL Chi-restraints excluded: chain I residue 11 VAL Chi-restraints excluded: chain I residue 51 ILE Chi-restraints excluded: chain I residue 63 LYS Chi-restraints excluded: chain I residue 68 VAL Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 333 random chunks: chunk 153 optimal weight: 0.9980 chunk 221 optimal weight: 7.9990 chunk 35 optimal weight: 0.9980 chunk 185 optimal weight: 0.5980 chunk 202 optimal weight: 3.9990 chunk 20 optimal weight: 20.0000 chunk 27 optimal weight: 0.0980 chunk 200 optimal weight: 6.9990 chunk 172 optimal weight: 3.9990 chunk 40 optimal weight: 0.0470 chunk 194 optimal weight: 5.9990 overall best weight: 0.5478 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 901 GLN B 218 GLN ** B 334 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3509 r_free = 0.3509 target = 0.077265 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 52)----------------| | r_work = 0.2874 r_free = 0.2874 target = 0.050526 restraints weight = 92274.310| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 37)----------------| | r_work = 0.2929 r_free = 0.2929 target = 0.052628 restraints weight = 42668.763| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 43)----------------| | r_work = 0.2965 r_free = 0.2965 target = 0.053994 restraints weight = 27134.590| |-----------------------------------------------------------------------------| r_work (final): 0.2942 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8379 moved from start: 0.2046 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.059 27604 Z= 0.106 Angle : 0.568 10.121 37620 Z= 0.284 Chirality : 0.045 0.367 4362 Planarity : 0.004 0.051 4758 Dihedral : 4.905 54.523 4504 Min Nonbonded Distance : 2.491 Molprobity Statistics. All-atom Clashscore : 5.84 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.51 % Favored : 96.49 % Rotamer: Outliers : 1.29 % Allowed : 14.58 % Favored : 84.13 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.14 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.27 (0.15), residues: 3303 helix: 2.44 (0.21), residues: 656 sheet: 0.40 (0.17), residues: 866 loop : -0.83 (0.14), residues: 1781 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP F 35 HIS 0.005 0.001 HIS B 66 PHE 0.012 0.001 PHE C 559 TYR 0.033 0.001 TYR G 32 ARG 0.006 0.000 ARG G 38 Details of bonding type rmsd link_NAG-ASN : bond 0.00392 ( 29) link_NAG-ASN : angle 2.14057 ( 87) link_BETA1-4 : bond 0.00380 ( 14) link_BETA1-4 : angle 0.96697 ( 42) hydrogen bonds : bond 0.03976 ( 1089) hydrogen bonds : angle 4.73966 ( 2985) SS BOND : bond 0.00246 ( 42) SS BOND : angle 0.72795 ( 84) covalent geometry : bond 0.00244 (27519) covalent geometry : angle 0.55809 (37407) ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6606 Ramachandran restraints generated. 3303 Oldfield, 0 Emsley, 3303 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6606 Ramachandran restraints generated. 3303 Oldfield, 0 Emsley, 3303 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 235 residues out of total 2943 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 38 poor density : 197 time to evaluate : 3.365 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 957 GLN cc_start: 0.8571 (pp30) cc_final: 0.8248 (pp30) REVERT: A 983 ARG cc_start: 0.8902 (tmm-80) cc_final: 0.8578 (tmm-80) REVERT: A 1002 GLN cc_start: 0.8292 (tm-30) cc_final: 0.7744 (tm-30) REVERT: B 269 TYR cc_start: 0.7825 (m-80) cc_final: 0.7207 (m-80) REVERT: B 740 MET cc_start: 0.8946 (OUTLIER) cc_final: 0.8150 (tmm) REVERT: B 979 ASP cc_start: 0.8422 (t0) cc_final: 0.8113 (t0) REVERT: C 153 MET cc_start: 0.7506 (ppp) cc_final: 0.6987 (ppp) REVERT: C 378 LYS cc_start: 0.8090 (tptp) cc_final: 0.7737 (tptp) REVERT: C 615 VAL cc_start: 0.9529 (OUTLIER) cc_final: 0.9287 (m) REVERT: C 983 ARG cc_start: 0.8656 (tpp80) cc_final: 0.8408 (tpp80) REVERT: F 55 GLU cc_start: 0.7560 (mt-10) cc_final: 0.6977 (mt-10) REVERT: F 107 LYS cc_start: 0.7590 (mppt) cc_final: 0.7195 (mptt) REVERT: G 3 GLN cc_start: 0.8843 (mm110) cc_final: 0.8375 (mm-40) REVERT: G 98 ARG cc_start: 0.6357 (OUTLIER) cc_final: 0.5356 (tmm-80) REVERT: H 27 GLN cc_start: 0.8042 (tm-30) cc_final: 0.7266 (tm-30) REVERT: I 63 LYS cc_start: 0.9283 (OUTLIER) cc_final: 0.9010 (ptpp) REVERT: I 73 ASP cc_start: 0.8372 (t0) cc_final: 0.8074 (t0) REVERT: I 81 MET cc_start: 0.7932 (ttt) cc_final: 0.7623 (ttt) REVERT: I 82 GLU cc_start: 0.8794 (mm-30) cc_final: 0.8578 (mm-30) outliers start: 38 outliers final: 31 residues processed: 222 average time/residue: 0.3937 time to fit residues: 142.3263 Evaluate side-chains 216 residues out of total 2943 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 35 poor density : 181 time to evaluate : 3.234 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 62 VAL Chi-restraints excluded: chain A residue 159 VAL Chi-restraints excluded: chain A residue 705 VAL Chi-restraints excluded: chain A residue 740 MET Chi-restraints excluded: chain A residue 785 VAL Chi-restraints excluded: chain A residue 977 LEU Chi-restraints excluded: chain A residue 996 LEU Chi-restraints excluded: chain B residue 62 VAL Chi-restraints excluded: chain B residue 130 VAL Chi-restraints excluded: chain B residue 392 PHE Chi-restraints excluded: chain B residue 587 ILE Chi-restraints excluded: chain B residue 740 MET Chi-restraints excluded: chain B residue 805 ILE Chi-restraints excluded: chain B residue 934 ILE Chi-restraints excluded: chain B residue 1077 THR Chi-restraints excluded: chain C residue 127 VAL Chi-restraints excluded: chain C residue 362 VAL Chi-restraints excluded: chain C residue 428 ASP Chi-restraints excluded: chain C residue 430 THR Chi-restraints excluded: chain C residue 595 VAL Chi-restraints excluded: chain C residue 615 VAL Chi-restraints excluded: chain C residue 934 ILE Chi-restraints excluded: chain C residue 1145 LEU Chi-restraints excluded: chain F residue 19 VAL Chi-restraints excluded: chain F residue 93 SER Chi-restraints excluded: chain G residue 5 VAL Chi-restraints excluded: chain G residue 32 TYR Chi-restraints excluded: chain G residue 86 LEU Chi-restraints excluded: chain G residue 98 ARG Chi-restraints excluded: chain G residue 117 VAL Chi-restraints excluded: chain H residue 93 SER Chi-restraints excluded: chain I residue 11 VAL Chi-restraints excluded: chain I residue 51 ILE Chi-restraints excluded: chain I residue 63 LYS Chi-restraints excluded: chain I residue 68 VAL Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 333 random chunks: chunk 51 optimal weight: 3.9990 chunk 275 optimal weight: 2.9990 chunk 5 optimal weight: 9.9990 chunk 244 optimal weight: 2.9990 chunk 258 optimal weight: 0.9990 chunk 296 optimal weight: 6.9990 chunk 123 optimal weight: 5.9990 chunk 297 optimal weight: 8.9990 chunk 52 optimal weight: 0.4980 chunk 154 optimal weight: 3.9990 chunk 331 optimal weight: 1.9990 overall best weight: 1.8988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 334 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B1002 GLN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3483 r_free = 0.3483 target = 0.076000 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 60)----------------| | r_work = 0.2838 r_free = 0.2838 target = 0.049256 restraints weight = 93005.558| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 37)----------------| | r_work = 0.2891 r_free = 0.2891 target = 0.051212 restraints weight = 45196.129| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 42)----------------| | r_work = 0.2925 r_free = 0.2925 target = 0.052497 restraints weight = 29607.123| |-----------------------------------------------------------------------------| r_work (final): 0.2905 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8488 moved from start: 0.2122 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.054 27604 Z= 0.173 Angle : 0.595 9.929 37620 Z= 0.298 Chirality : 0.045 0.381 4362 Planarity : 0.004 0.051 4758 Dihedral : 4.982 54.408 4504 Min Nonbonded Distance : 2.477 Molprobity Statistics. All-atom Clashscore : 6.22 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.21 % Favored : 95.79 % Rotamer: Outliers : 1.50 % Allowed : 14.65 % Favored : 83.85 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.14 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.18 (0.15), residues: 3303 helix: 2.39 (0.21), residues: 657 sheet: 0.34 (0.17), residues: 855 loop : -0.88 (0.14), residues: 1791 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRP I 47 HIS 0.005 0.001 HIS B 66 PHE 0.017 0.001 PHE C 559 TYR 0.033 0.001 TYR G 32 ARG 0.005 0.000 ARG G 98 Details of bonding type rmsd link_NAG-ASN : bond 0.00368 ( 29) link_NAG-ASN : angle 2.28293 ( 87) link_BETA1-4 : bond 0.00257 ( 14) link_BETA1-4 : angle 1.06248 ( 42) hydrogen bonds : bond 0.04463 ( 1089) hydrogen bonds : angle 4.85331 ( 2985) SS BOND : bond 0.00307 ( 42) SS BOND : angle 0.90232 ( 84) covalent geometry : bond 0.00407 (27519) covalent geometry : angle 0.58362 (37407) Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 10961.88 seconds wall clock time: 197 minutes 42.58 seconds (11862.58 seconds total)