Starting phenix.real_space_refine on Fri Sep 19 13:55:21 2025 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/6crw_7574/09_2025/6crw_7574.cif Found real_map, /net/cci-nas-00/data/ceres_data/6crw_7574/09_2025/6crw_7574.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.9 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/cci-nas-00/data/ceres_data/6crw_7574/09_2025/6crw_7574.map" default_real_map = "/net/cci-nas-00/data/ceres_data/6crw_7574/09_2025/6crw_7574.map" model { file = "/net/cci-nas-00/data/ceres_data/6crw_7574/09_2025/6crw_7574.cif" } default_model = "/net/cci-nas-00/data/ceres_data/6crw_7574/09_2025/6crw_7574.cif" } resolution = 3.9 write_initial_geo_file = False refinement { macro_cycles = 10 } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= -0.000 sd= 0.006 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 138 5.16 5 C 16537 2.51 5 N 4192 2.21 5 O 5127 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 6 residue(s): 0.02s Monomer Library directory: "/net/cci-filer3/home/dcliebschner/04_cryoem/Phenix-2.0-5805/lib/python3.9/site-packages/chem_data/mon_lib" Total number of atoms: 25994 Number of models: 1 Model: "" Number of chains: 27 Chain: "A" Number of atoms: 8339 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1068, 8339 Classifications: {'peptide': 1068} Link IDs: {'PCIS': 2, 'PTRANS': 51, 'TRANS': 1014} Chain breaks: 6 Chain: "B" Number of atoms: 8342 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1068, 8342 Classifications: {'peptide': 1068} Link IDs: {'PCIS': 2, 'PTRANS': 51, 'TRANS': 1014} Chain breaks: 6 Chain: "C" Number of atoms: 8334 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1068, 8334 Classifications: {'peptide': 1068} Link IDs: {'PCIS': 2, 'PTRANS': 51, 'TRANS': 1014} Chain breaks: 6 Chain: "D" Number of atoms: 39 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 39 Unusual residues: {'BMA': 1, 'NAG': 2} Classifications: {'undetermined': 3} Link IDs: {None: 2} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 6 Unresolved non-hydrogen dihedrals: 9 Unresolved non-hydrogen chiralities: 3 Chain: "E" Number of atoms: 50 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 50 Unusual residues: {'BMA': 1, 'MAN': 1, 'NAG': 2} Classifications: {'undetermined': 4} Link IDs: {None: 3} Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 8 Unresolved non-hydrogen dihedrals: 12 Unresolved non-hydrogen chiralities: 4 Chain: "F" Number of atoms: 50 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 50 Unusual residues: {'BMA': 1, 'MAN': 1, 'NAG': 2} Classifications: {'undetermined': 4} Link IDs: {None: 3} Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 8 Unresolved non-hydrogen dihedrals: 12 Unresolved non-hydrogen chiralities: 4 Chain: "G" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "H" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "I" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "J" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "K" Number of atoms: 39 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 39 Unusual residues: {'BMA': 1, 'NAG': 2} Classifications: {'undetermined': 3} Link IDs: {None: 2} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 6 Unresolved non-hydrogen dihedrals: 9 Unresolved non-hydrogen chiralities: 3 Chain: "L" Number of atoms: 39 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 39 Unusual residues: {'BMA': 1, 'NAG': 2} Classifications: {'undetermined': 3} Link IDs: {None: 2} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 6 Unresolved non-hydrogen dihedrals: 9 Unresolved non-hydrogen chiralities: 3 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: 39 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 39 Unusual residues: {'BMA': 1, 'NAG': 2} Classifications: {'undetermined': 3} Link IDs: {None: 2} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 6 Unresolved non-hydrogen dihedrals: 9 Unresolved non-hydrogen chiralities: 3 Chain: "O" Number of atoms: 50 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 50 Unusual residues: {'BMA': 1, 'MAN': 1, 'NAG': 2} Classifications: {'undetermined': 4} Link IDs: {None: 3} Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 8 Unresolved non-hydrogen dihedrals: 12 Unresolved non-hydrogen chiralities: 4 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: 50 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 50 Unusual residues: {'BMA': 1, 'MAN': 1, 'NAG': 2} Classifications: {'undetermined': 4} Link IDs: {None: 3} Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 8 Unresolved non-hydrogen dihedrals: 12 Unresolved non-hydrogen chiralities: 4 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: 50 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 50 Unusual residues: {'BMA': 1, 'MAN': 1, 'NAG': 2} Classifications: {'undetermined': 4} Link IDs: {None: 3} Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 8 Unresolved non-hydrogen dihedrals: 12 Unresolved non-hydrogen chiralities: 4 Chain: "U" Number of atoms: 50 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 50 Unusual residues: {'BMA': 1, 'MAN': 1, 'NAG': 2} Classifications: {'undetermined': 4} Link IDs: {None: 3} Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 8 Unresolved non-hydrogen dihedrals: 12 Unresolved non-hydrogen chiralities: 4 Chain: "V" Number of atoms: 50 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 50 Unusual residues: {'BMA': 1, 'MAN': 1, 'NAG': 2} Classifications: {'undetermined': 4} Link IDs: {None: 3} Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 8 Unresolved non-hydrogen dihedrals: 12 Unresolved non-hydrogen chiralities: 4 Chain: "W" Number of atoms: 39 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 39 Unusual residues: {'BMA': 1, 'NAG': 2} Classifications: {'undetermined': 3} Link IDs: {None: 2} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 6 Unresolved non-hydrogen dihedrals: 9 Unresolved non-hydrogen chiralities: 3 Chain: "X" 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: 56 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 56 Unusual residues: {'NAG': 4} Classifications: {'undetermined': 4} Link IDs: {None: 3} Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 8 Unresolved non-hydrogen dihedrals: 12 Unresolved non-hydrogen chiralities: 4 Chain: "B" Number of atoms: 42 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 42 Unusual residues: {'NAG': 3} Classifications: {'undetermined': 3} Link IDs: {None: 2} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 6 Unresolved non-hydrogen dihedrals: 9 Unresolved non-hydrogen chiralities: 3 Chain: "C" Number of atoms: 84 Number of conformers: 1 Conformer: "" Number of residues, atoms: 6, 84 Unusual residues: {'NAG': 6} Classifications: {'undetermined': 6} Link IDs: {None: 5} Unresolved non-hydrogen bonds: 6 Unresolved non-hydrogen angles: 12 Unresolved non-hydrogen dihedrals: 18 Unresolved non-hydrogen chiralities: 6 Time building chain proxies: 5.34, per 1000 atoms: 0.21 Number of scatterers: 25994 At special positions: 0 Unit cell: (150.38, 142.14, 175.1, 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 138 16.00 O 5127 8.00 N 4192 7.00 C 16537 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=45, symmetry=0 Simple disulfide: pdb=" SG CYS A 19 " - pdb=" SG CYS A 133 " distance=2.03 Simple disulfide: pdb=" SG CYS A 128 " - pdb=" SG CYS A 159 " distance=2.03 Simple disulfide: pdb=" SG CYS A 278 " - pdb=" SG CYS A 288 " distance=2.03 Simple disulfide: pdb=" SG CYS A 323 " - pdb=" SG CYS A 348 " distance=2.03 Simple disulfide: pdb=" SG CYS A 366 " - pdb=" SG CYS A 419 " distance=2.03 Simple disulfide: pdb=" SG CYS A 378 " - pdb=" SG CYS A 511 " distance=2.06 Simple disulfide: pdb=" SG CYS A 467 " - pdb=" SG CYS A 474 " distance=2.03 Simple disulfide: pdb=" SG CYS A 524 " - pdb=" SG CYS A 576 " distance=2.02 Simple disulfide: pdb=" SG CYS A 603 " - pdb=" SG CYS A 635 " distance=2.03 Simple disulfide: pdb=" SG CYS A 648 " - pdb=" SG CYS A 657 " distance=2.03 Simple disulfide: pdb=" SG CYS A 720 " - pdb=" SG CYS A 742 " distance=2.55 Simple disulfide: pdb=" SG CYS A 725 " - pdb=" SG CYS A 731 " distance=2.03 Simple disulfide: pdb=" SG CYS A 822 " - pdb=" SG CYS A 833 " distance=2.03 Simple disulfide: pdb=" SG CYS A1014 " - pdb=" SG CYS A1025 " distance=2.01 Simple disulfide: pdb=" SG CYS A1064 " - pdb=" SG CYS A1108 " distance=2.03 Simple disulfide: pdb=" SG CYS B 19 " - pdb=" SG CYS B 133 " distance=2.03 Simple disulfide: pdb=" SG CYS B 128 " - pdb=" SG CYS B 159 " distance=2.02 Simple disulfide: pdb=" SG CYS B 278 " - pdb=" SG CYS B 288 " distance=2.02 Simple disulfide: pdb=" SG CYS B 323 " - pdb=" SG CYS B 348 " distance=2.02 Simple disulfide: pdb=" SG CYS B 366 " - pdb=" SG CYS B 419 " distance=2.03 Simple disulfide: pdb=" SG CYS B 378 " - pdb=" SG CYS B 511 " distance=2.03 Simple disulfide: pdb=" SG CYS B 467 " - pdb=" SG CYS B 474 " distance=2.03 Simple disulfide: pdb=" SG CYS B 524 " - pdb=" SG CYS B 576 " distance=2.03 Simple disulfide: pdb=" SG CYS B 603 " - pdb=" SG CYS B 635 " distance=2.03 Simple disulfide: pdb=" SG CYS B 648 " - pdb=" SG CYS B 657 " distance=2.04 Simple disulfide: pdb=" SG CYS B 720 " - pdb=" SG CYS B 742 " distance=2.02 Simple disulfide: pdb=" SG CYS B 725 " - pdb=" SG CYS B 731 " distance=2.03 Simple disulfide: pdb=" SG CYS B 822 " - pdb=" SG CYS B 833 " distance=2.03 Simple disulfide: pdb=" SG CYS B1014 " - pdb=" SG CYS B1025 " distance=2.02 Simple disulfide: pdb=" SG CYS B1064 " - pdb=" SG CYS B1108 " distance=2.03 Simple disulfide: pdb=" SG CYS C 19 " - pdb=" SG CYS C 133 " distance=2.03 Simple disulfide: pdb=" SG CYS C 128 " - pdb=" SG CYS C 159 " distance=2.03 Simple disulfide: pdb=" SG CYS C 278 " - pdb=" SG CYS C 288 " distance=2.03 Simple disulfide: pdb=" SG CYS C 323 " - pdb=" SG CYS C 348 " distance=2.03 Simple disulfide: pdb=" SG CYS C 366 " - pdb=" SG CYS C 419 " distance=2.03 Simple disulfide: pdb=" SG CYS C 378 " - pdb=" SG CYS C 511 " distance=2.03 Simple disulfide: pdb=" SG CYS C 467 " - pdb=" SG CYS C 474 " distance=2.03 Simple disulfide: pdb=" SG CYS C 524 " - pdb=" SG CYS C 576 " distance=2.03 Simple disulfide: pdb=" SG CYS C 603 " - pdb=" SG CYS C 635 " distance=2.03 Simple disulfide: pdb=" SG CYS C 648 " - pdb=" SG CYS C 657 " distance=2.03 Simple disulfide: pdb=" SG CYS C 720 " - pdb=" SG CYS C 742 " distance=2.02 Simple disulfide: pdb=" SG CYS C 725 " - pdb=" SG CYS C 731 " distance=2.03 Simple disulfide: pdb=" SG CYS C 822 " - pdb=" SG CYS C 833 " distance=2.04 Simple disulfide: pdb=" SG CYS C1014 " - pdb=" SG CYS C1025 " distance=2.02 Simple disulfide: pdb=" SG CYS C1064 " - pdb=" SG CYS C1108 " 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 ALPHA1-3 " BMA E 3 " - " MAN E 4 " " BMA F 3 " - " MAN F 4 " " BMA O 3 " - " MAN O 4 " " BMA R 3 " - " MAN R 4 " " BMA T 3 " - " MAN T 4 " " BMA V 3 " - " MAN V 4 " ALPHA1-6 " BMA U 3 " - " MAN U 4 " BETA1-4 " NAG D 1 " - " NAG D 2 " " NAG D 2 " - " BMA D 3 " " NAG E 1 " - " NAG E 2 " " NAG E 2 " - " BMA E 3 " " NAG F 1 " - " NAG F 2 " " NAG F 2 " - " BMA F 3 " " NAG G 1 " - " NAG G 2 " " NAG H 1 " - " NAG H 2 " " NAG I 1 " - " NAG I 2 " " NAG J 1 " - " NAG J 2 " " NAG K 1 " - " NAG K 2 " " NAG K 2 " - " BMA K 3 " " NAG L 1 " - " NAG L 2 " " NAG L 2 " - " BMA L 3 " " NAG M 1 " - " NAG M 2 " " NAG N 1 " - " NAG N 2 " " NAG N 2 " - " BMA N 3 " " NAG O 1 " - " NAG O 2 " " NAG O 2 " - " BMA O 3 " " NAG P 1 " - " NAG P 2 " " NAG Q 1 " - " NAG Q 2 " " NAG R 1 " - " NAG R 2 " " NAG R 2 " - " BMA R 3 " " NAG S 1 " - " NAG S 2 " " NAG T 1 " - " NAG T 2 " " NAG T 2 " - " BMA T 3 " " NAG U 1 " - " NAG U 2 " " NAG U 2 " - " BMA U 3 " " NAG V 1 " - " NAG V 2 " " NAG V 2 " - " BMA V 3 " " NAG W 1 " - " NAG W 2 " " NAG W 2 " - " BMA W 3 " " NAG X 1 " - " NAG X 2 " NAG-ASN " NAG A1301 " - " ASN A 65 " " NAG A1305 " - " ASN A 589 " " NAG A1310 " - " ASN A 691 " " NAG A1317 " - " ASN A1056 " " NAG B1309 " - " ASN B 589 " " NAG B1312 " - " ASN B 691 " " NAG B1322 " - " ASN B1080 " " NAG C1301 " - " ASN C 65 " " NAG C1306 " - " ASN C 227 " " NAG C1309 " - " ASN C 318 " " NAG C1310 " - " ASN C 589 " " NAG C1315 " - " ASN C 691 " " NAG C1324 " - " ASN C1056 " " NAG D 1 " - " ASN A 269 " " NAG E 1 " - " ASN A 602 " " NAG F 1 " - " ASN A 699 " " NAG G 1 " - " ASN A 783 " " NAG H 1 " - " ASN A1080 " " NAG I 1 " - " ASN A1116 " " NAG J 1 " - " ASN B 65 " " NAG K 1 " - " ASN B 269 " " NAG L 1 " - " ASN B 318 " " NAG M 1 " - " ASN B 602 " " NAG N 1 " - " ASN B 699 " " NAG O 1 " - " ASN B 783 " " NAG P 1 " - " ASN B1056 " " NAG Q 1 " - " ASN B1116 " " NAG R 1 " - " ASN C 119 " " NAG S 1 " - " ASN C 269 " " NAG T 1 " - " ASN C 602 " " NAG U 1 " - " ASN C 699 " " NAG V 1 " - " ASN C 783 " " NAG W 1 " - " ASN C1080 " " NAG X 1 " - " ASN C1116 " Time building additional restraints: 2.11 Conformation dependent library (CDL) restraints added in 764.9 milliseconds Enol-peptide restraints added in 715.3 nanoseconds 6324 Ramachandran restraints generated. 3162 Oldfield, 0 Emsley, 3162 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 6002 Finding SS restraints... Secondary structure from input PDB file: 60 helices and 52 sheets defined 23.3% alpha, 28.8% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 1.37 Creating SS restraints... Processing helix chain 'A' and resid 281 through 290 Processing helix chain 'A' and resid 325 through 330 removed outlier: 3.650A pdb=" N PHE A 329 " --> pdb=" O PHE A 325 " (cutoff:3.500A) Processing helix chain 'A' and resid 352 through 356 Processing helix chain 'A' and resid 371 through 376 removed outlier: 3.778A pdb=" N ASN A 375 " --> pdb=" O THR A 372 " (cutoff:3.500A) Processing helix chain 'A' and resid 391 through 395 removed outlier: 4.309A pdb=" N ARG A 395 " --> pdb=" O GLY A 391 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 391 through 395' Processing helix chain 'A' and resid 403 through 409 removed outlier: 3.754A pdb=" N TYR A 408 " --> pdb=" O VAL A 404 " (cutoff:3.500A) Processing helix chain 'A' and resid 488 through 491 Processing helix chain 'A' and resid 602 through 612 removed outlier: 3.688A pdb=" N HIS A 611 " --> pdb=" O SER A 607 " (cutoff:3.500A) Processing helix chain 'A' and resid 719 through 724 Processing helix chain 'A' and resid 728 through 736 removed outlier: 3.611A pdb=" N LEU A 736 " --> pdb=" O ALA A 732 " (cutoff:3.500A) Processing helix chain 'A' and resid 740 through 764 removed outlier: 4.010A pdb=" N GLN A 744 " --> pdb=" O SER A 740 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N GLN A 756 " --> pdb=" O ILE A 752 " (cutoff:3.500A) removed outlier: 3.768A pdb=" N ASP A 757 " --> pdb=" O ALA A 753 " (cutoff:3.500A) Processing helix chain 'A' and resid 798 through 809 removed outlier: 3.604A pdb=" N VAL A 808 " --> pdb=" O LEU A 804 " (cutoff:3.500A) Processing helix chain 'A' and resid 848 through 866 removed outlier: 3.516A pdb=" N THR A 863 " --> pdb=" O LEU A 859 " (cutoff:3.500A) Processing helix chain 'A' and resid 867 through 873 removed outlier: 4.265A pdb=" N GLY A 871 " --> pdb=" O GLY A 867 " (cutoff:3.500A) Processing helix chain 'A' and resid 879 through 890 Processing helix chain 'A' and resid 895 through 901 removed outlier: 4.189A pdb=" N TYR A 899 " --> pdb=" O GLN A 895 " (cutoff:3.500A) Processing helix chain 'A' and resid 901 through 922 Processing helix chain 'A' and resid 927 through 947 removed outlier: 3.682A pdb=" N VAL A 933 " --> pdb=" O LYS A 929 " (cutoff:3.500A) Processing helix chain 'A' and resid 948 through 950 No H-bonds generated for 'chain 'A' and resid 948 through 950' Processing helix chain 'A' and resid 958 through 966 removed outlier: 4.152A pdb=" N SER A 964 " --> pdb=" O ASN A 960 " (cutoff:3.500A) removed outlier: 3.743A pdb=" N ARG A 965 " --> pdb=" O ASP A 961 " (cutoff:3.500A) Processing helix chain 'A' and resid 967 through 1013 removed outlier: 3.775A pdb=" N VAL A 973 " --> pdb=" O PRO A 969 " (cutoff:3.500A) removed outlier: 3.895A pdb=" N ALA A1002 " --> pdb=" O ALA A 998 " (cutoff:3.500A) removed outlier: 3.752A pdb=" N SER A1003 " --> pdb=" O GLU A 999 " (cutoff:3.500A) Processing helix chain 'B' and resid 281 through 291 Processing helix chain 'B' and resid 324 through 329 Processing helix chain 'B' and resid 372 through 377 removed outlier: 3.923A pdb=" N ASP B 376 " --> pdb=" O THR B 372 " (cutoff:3.500A) Processing helix chain 'B' and resid 391 through 395 removed outlier: 3.947A pdb=" N ARG B 395 " --> pdb=" O GLY B 391 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 391 through 395' Processing helix chain 'B' and resid 403 through 409 removed outlier: 3.538A pdb=" N ASP B 407 " --> pdb=" O GLY B 403 " (cutoff:3.500A) Processing helix chain 'B' and resid 488 through 491 Processing helix chain 'B' and resid 602 through 612 removed outlier: 3.799A pdb=" N THR B 608 " --> pdb=" O THR B 604 " (cutoff:3.500A) Processing helix chain 'B' and resid 719 through 724 Processing helix chain 'B' and resid 728 through 736 Processing helix chain 'B' and resid 740 through 765 removed outlier: 4.392A pdb=" N GLN B 744 " --> pdb=" O SER B 740 " (cutoff:3.500A) removed outlier: 3.845A pdb=" N ASP B 757 " --> pdb=" O ALA B 753 " (cutoff:3.500A) removed outlier: 3.755A pdb=" N THR B 760 " --> pdb=" O GLN B 756 " (cutoff:3.500A) Processing helix chain 'B' and resid 798 through 809 removed outlier: 3.557A pdb=" N LYS B 807 " --> pdb=" O LEU B 803 " (cutoff:3.500A) Processing helix chain 'B' and resid 848 through 867 removed outlier: 3.737A pdb=" N THR B 865 " --> pdb=" O SER B 861 " (cutoff:3.500A) Processing helix chain 'B' and resid 868 through 873 Processing helix chain 'B' and resid 879 through 891 removed outlier: 3.919A pdb=" N ILE B 891 " --> pdb=" O ARG B 887 " (cutoff:3.500A) Processing helix chain 'B' and resid 894 through 900 removed outlier: 4.128A pdb=" N LEU B 898 " --> pdb=" O THR B 894 " (cutoff:3.500A) Processing helix chain 'B' and resid 901 through 923 removed outlier: 3.567A pdb=" N ILE B 913 " --> pdb=" O PHE B 909 " (cutoff:3.500A) Processing helix chain 'B' and resid 927 through 947 removed outlier: 3.539A pdb=" N VAL B 934 " --> pdb=" O LEU B 930 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N ASN B 937 " --> pdb=" O VAL B 933 " (cutoff:3.500A) Processing helix chain 'B' and resid 948 through 950 No H-bonds generated for 'chain 'B' and resid 948 through 950' Processing helix chain 'B' and resid 958 through 965 Processing helix chain 'B' and resid 967 through 1013 removed outlier: 3.863A pdb=" N VAL B 973 " --> pdb=" O PRO B 969 " (cutoff:3.500A) removed outlier: 3.705A pdb=" N GLN B 974 " --> pdb=" O GLU B 970 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N THR B 980 " --> pdb=" O ASP B 976 " (cutoff:3.500A) removed outlier: 3.591A pdb=" N GLN B 984 " --> pdb=" O THR B 980 " (cutoff:3.500A) Processing helix chain 'C' and resid 281 through 291 Processing helix chain 'C' and resid 352 through 357 Processing helix chain 'C' and resid 372 through 377 removed outlier: 3.742A pdb=" N LEU C 377 " --> pdb=" O LYS C 373 " (cutoff:3.500A) Processing helix chain 'C' and resid 390 through 395 removed outlier: 3.788A pdb=" N ARG C 395 " --> pdb=" O GLY C 391 " (cutoff:3.500A) Processing helix chain 'C' and resid 403 through 408 Processing helix chain 'C' and resid 488 through 492 removed outlier: 3.704A pdb=" N TYR C 491 " --> pdb=" O GLY C 488 " (cutoff:3.500A) Processing helix chain 'C' and resid 602 through 612 removed outlier: 3.504A pdb=" N VAL C 606 " --> pdb=" O ASN C 602 " (cutoff:3.500A) Processing helix chain 'C' and resid 728 through 736 removed outlier: 3.572A pdb=" N ALA C 732 " --> pdb=" O SER C 728 " (cutoff:3.500A) removed outlier: 3.579A pdb=" N LEU C 736 " --> pdb=" O ALA C 732 " (cutoff:3.500A) Processing helix chain 'C' and resid 737 through 739 No H-bonds generated for 'chain 'C' and resid 737 through 739' Processing helix chain 'C' and resid 740 through 765 removed outlier: 3.784A pdb=" N GLN C 744 " --> pdb=" O SER C 740 " (cutoff:3.500A) removed outlier: 3.505A pdb=" N LEU C 745 " --> pdb=" O PHE C 741 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N GLN C 756 " --> pdb=" O ILE C 752 " (cutoff:3.500A) removed outlier: 3.822A pdb=" N ASP C 757 " --> pdb=" O ALA C 753 " (cutoff:3.500A) Processing helix chain 'C' and resid 798 through 805 removed outlier: 3.518A pdb=" N ASP C 802 " --> pdb=" O SER C 798 " (cutoff:3.500A) removed outlier: 3.757A pdb=" N LEU C 803 " --> pdb=" O PHE C 799 " (cutoff:3.500A) Processing helix chain 'C' and resid 848 through 864 Processing helix chain 'C' and resid 867 through 873 removed outlier: 3.820A pdb=" N GLY C 871 " --> pdb=" O GLY C 867 " (cutoff:3.500A) Processing helix chain 'C' and resid 879 through 890 Processing helix chain 'C' and resid 895 through 901 Processing helix chain 'C' and resid 901 through 923 Processing helix chain 'C' and resid 927 through 947 removed outlier: 3.630A pdb=" N VAL C 934 " --> pdb=" O LEU C 930 " (cutoff:3.500A) removed outlier: 3.939A pdb=" N ASN C 937 " --> pdb=" O VAL C 933 " (cutoff:3.500A) Processing helix chain 'C' and resid 958 through 966 removed outlier: 3.583A pdb=" N ILE C 962 " --> pdb=" O VAL C 958 " (cutoff:3.500A) Processing helix chain 'C' and resid 967 through 1015 removed outlier: 3.521A pdb=" N THR C 980 " --> pdb=" O ASP C 976 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N GLY C 981 " --> pdb=" O ARG C 977 " (cutoff:3.500A) Processing sheet with id=AA1, first strand: chain 'A' and resid 31 through 35 removed outlier: 8.284A pdb=" N ASN A 65 " --> pdb=" O TYR A 256 " (cutoff:3.500A) removed outlier: 5.928A pdb=" N TYR A 256 " --> pdb=" O ASN A 65 " (cutoff:3.500A) removed outlier: 3.599A pdb=" N ALA A 251 " --> pdb=" O THR A 92 " (cutoff:3.500A) removed outlier: 3.806A pdb=" N ALA A 90 " --> pdb=" O PHE A 253 " (cutoff:3.500A) removed outlier: 4.203A pdb=" N LYS A 180 " --> pdb=" O ILE A 203 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N GLN A 201 " --> pdb=" O LEU A 182 " (cutoff:3.500A) removed outlier: 6.032A pdb=" N LEU A 194 " --> pdb=" O LYS A 221 " (cutoff:3.500A) removed outlier: 4.375A pdb=" N LYS A 221 " --> pdb=" O LEU A 194 " (cutoff:3.500A) removed outlier: 6.809A pdb=" N VAL A 196 " --> pdb=" O ILE A 219 " (cutoff:3.500A) removed outlier: 6.263A pdb=" N TYR A 200 " --> pdb=" O THR A 215 " (cutoff:3.500A) removed outlier: 7.429A pdb=" N THR A 215 " --> pdb=" O TYR A 200 " (cutoff:3.500A) removed outlier: 9.997A pdb=" N PHE A 213 " --> pdb=" O PRO A 202 " (cutoff:3.500A) removed outlier: 6.375A pdb=" N ARG A 38 " --> pdb=" O ASN A 214 " (cutoff:3.500A) removed outlier: 9.154A pdb=" N LEU A 216 " --> pdb=" O ARG A 38 " (cutoff:3.500A) removed outlier: 7.083A pdb=" N VAL A 40 " --> pdb=" O LEU A 216 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'A' and resid 46 through 47 removed outlier: 3.556A pdb=" N GLY C 534 " --> pdb=" O PHE C 527 " (cutoff:3.500A) removed outlier: 6.905A pdb=" N VAL C 313 " --> pdb=" O ASN C 528 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'A' and resid 51 through 59 removed outlier: 3.620A pdb=" N ASP A 57 " --> pdb=" O THR A 260 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N THR A 260 " --> pdb=" O ASP A 57 " (cutoff:3.500A) removed outlier: 7.804A pdb=" N THR A 261 " --> pdb=" O ASP A 277 " (cutoff:3.500A) removed outlier: 5.289A pdb=" N ASP A 277 " --> pdb=" O THR A 261 " (cutoff:3.500A) removed outlier: 6.725A pdb=" N MET A 263 " --> pdb=" O ALA A 275 " (cutoff:3.500A) removed outlier: 4.560A pdb=" N ALA A 275 " --> pdb=" O MET A 263 " (cutoff:3.500A) removed outlier: 7.260A pdb=" N LYS A 265 " --> pdb=" O THR A 273 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'A' and resid 81 through 82 removed outlier: 3.518A pdb=" N TRP A 101 " --> pdb=" O ILE A 116 " (cutoff:3.500A) removed outlier: 6.236A pdb=" N VAL A 123 " --> pdb=" O ILE A 164 " (cutoff:3.500A) removed outlier: 4.212A pdb=" N ILE A 164 " --> pdb=" O VAL A 123 " (cutoff:3.500A) removed outlier: 6.784A pdb=" N ILE A 125 " --> pdb=" O GLU A 162 " (cutoff:3.500A) removed outlier: 4.169A pdb=" N GLU A 162 " --> pdb=" O ILE A 125 " (cutoff:3.500A) removed outlier: 6.511A pdb=" N ALA A 127 " --> pdb=" O THR A 160 " (cutoff:3.500A) removed outlier: 4.678A pdb=" N ASN A 129 " --> pdb=" O ASN A 158 " (cutoff:3.500A) removed outlier: 6.065A pdb=" N ASN A 158 " --> pdb=" O ASN A 129 " (cutoff:3.500A) removed outlier: 7.367A pdb=" N GLU A 131 " --> pdb=" O ALA A 156 " (cutoff:3.500A) removed outlier: 7.055A pdb=" N ALA A 156 " --> pdb=" O GLU A 131 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'A' and resid 146 through 149 removed outlier: 3.705A pdb=" N THR A 146 " --> pdb=" O SER A 141 " (cutoff:3.500A) removed outlier: 6.805A pdb=" N ALA A 139 " --> pdb=" O THR A 148 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N SER A 239 " --> pdb=" O VAL A 140 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'A' and resid 615 through 616 removed outlier: 5.136A pdb=" N ILE A 299 " --> pdb=" O THR A 585 " (cutoff:3.500A) removed outlier: 7.109A pdb=" N THR A 585 " --> pdb=" O ILE A 299 " (cutoff:3.500A) removed outlier: 5.701A pdb=" N GLN A 301 " --> pdb=" O VAL A 583 " (cutoff:3.500A) removed outlier: 6.199A pdb=" N VAL A 583 " --> pdb=" O GLN A 301 " (cutoff:3.500A) removed outlier: 4.794A pdb=" N SER A 303 " --> pdb=" O VAL A 581 " (cutoff:3.500A) removed outlier: 3.635A pdb=" N VAL A 581 " --> pdb=" O SER A 303 " (cutoff:3.500A) removed outlier: 4.176A pdb=" N GLY A 580 " --> pdb=" O GLN A 599 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'A' and resid 312 through 315 removed outlier: 6.193A pdb=" N VAL A 313 " --> pdb=" O ASN A 528 " (cutoff:3.500A) removed outlier: 5.092A pdb=" N ASP A 560 " --> pdb=" O ILE A 573 " (cutoff:3.500A) removed outlier: 3.551A pdb=" N SER A 561 " --> pdb=" O GLY A 552 " (cutoff:3.500A) removed outlier: 6.872A pdb=" N PHE A 551 " --> pdb=" O PHE B 47 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'A' and resid 344 through 345 removed outlier: 3.974A pdb=" N CYS A 419 " --> pdb=" O LEU A 499 " (cutoff:3.500A) removed outlier: 4.120A pdb=" N LYS A 365 " --> pdb=" O VAL A 420 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'A' and resid 378 through 379 Processing sheet with id=AB1, first strand: chain 'A' and resid 439 through 441 Processing sheet with id=AB2, first strand: chain 'A' and resid 640 through 646 removed outlier: 6.347A pdb=" N GLU A 640 " --> pdb=" O ALA A 676 " (cutoff:3.500A) removed outlier: 8.633A pdb=" N THR A 678 " --> pdb=" O GLU A 640 " (cutoff:3.500A) removed outlier: 8.764A pdb=" N VAL A 642 " --> pdb=" O THR A 678 " (cutoff:3.500A) removed outlier: 6.617A pdb=" N ILE A 656 " --> pdb=" O ILE A 652 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'A' and resid 683 through 685 removed outlier: 6.136A pdb=" N ALA A 683 " --> pdb=" O MET B 770 " (cutoff:3.500A) No H-bonds generated for sheet with id=AB3 Processing sheet with id=AB4, first strand: chain 'A' and resid 694 through 710 removed outlier: 7.104A pdb=" N ALA A 695 " --> pdb=" O ASN A1056 " (cutoff:3.500A) removed outlier: 7.200A pdb=" N ASN A1056 " --> pdb=" O ALA A 695 " (cutoff:3.500A) removed outlier: 6.221A pdb=" N GLU A1054 " --> pdb=" O PRO A 697 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N MET A 709 " --> pdb=" O VAL A1042 " (cutoff:3.500A) removed outlier: 5.965A pdb=" N TYR A1049 " --> pdb=" O HIS A1030 " (cutoff:3.500A) removed outlier: 5.777A pdb=" N HIS A1030 " --> pdb=" O TYR A1049 " (cutoff:3.500A) Processing sheet with id=AB5, first strand: chain 'A' and resid 694 through 710 removed outlier: 7.104A pdb=" N ALA A 695 " --> pdb=" O ASN A1056 " (cutoff:3.500A) removed outlier: 7.200A pdb=" N ASN A1056 " --> pdb=" O ALA A 695 " (cutoff:3.500A) removed outlier: 6.221A pdb=" N GLU A1054 " --> pdb=" O PRO A 697 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N MET A 709 " --> pdb=" O VAL A1042 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N ALA A1060 " --> pdb=" O PHE A1077 " (cutoff:3.500A) removed outlier: 3.831A pdb=" N PHE A1077 " --> pdb=" O ALA A1060 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N THR A1087 " --> pdb=" O VAL A1076 " (cutoff:3.500A) removed outlier: 4.797A pdb=" N GLN A1088 " --> pdb=" O SER A1093 " (cutoff:3.500A) removed outlier: 5.663A pdb=" N SER A1093 " --> pdb=" O GLN A1088 " (cutoff:3.500A) Processing sheet with id=AB6, first strand: chain 'A' and resid 715 through 717 removed outlier: 4.358A pdb=" N LYS A 715 " --> pdb=" O LEU A 843 " (cutoff:3.500A) Processing sheet with id=AB7, first strand: chain 'A' and resid 769 through 771 removed outlier: 5.997A pdb=" N MET A 770 " --> pdb=" O SER C 685 " (cutoff:3.500A) No H-bonds generated for sheet with id=AB7 Processing sheet with id=AB8, first strand: chain 'A' and resid 778 through 779 Processing sheet with id=AB9, first strand: chain 'A' and resid 822 through 823 Processing sheet with id=AC1, first strand: chain 'A' and resid 1102 through 1107 removed outlier: 3.712A pdb=" N SER A1105 " --> pdb=" O ALA A1069 " (cutoff:3.500A) removed outlier: 4.466A pdb=" N ALA A1069 " --> pdb=" O SER A1105 " (cutoff:3.500A) removed outlier: 6.913A pdb=" N ALA A1062 " --> pdb=" O ILE A1115 " (cutoff:3.500A) Processing sheet with id=AC2, first strand: chain 'B' and resid 31 through 35 removed outlier: 4.184A pdb=" N LYS B 180 " --> pdb=" O ILE B 203 " (cutoff:3.500A) removed outlier: 6.125A pdb=" N LYS B 198 " --> pdb=" O PRO B 218 " (cutoff:3.500A) Processing sheet with id=AC3, first strand: chain 'B' and resid 31 through 35 Processing sheet with id=AC4, first strand: chain 'B' and resid 51 through 59 removed outlier: 3.577A pdb=" N THR B 51 " --> pdb=" O TYR B 266 " (cutoff:3.500A) removed outlier: 4.068A pdb=" N ASP B 274 " --> pdb=" O LYS B 265 " (cutoff:3.500A) Processing sheet with id=AC5, first strand: chain 'B' and resid 81 through 82 removed outlier: 5.942A pdb=" N PHE B 138 " --> pdb=" O ALA B 237 " (cutoff:3.500A) removed outlier: 7.202A pdb=" N SER B 239 " --> pdb=" O PHE B 138 " (cutoff:3.500A) removed outlier: 6.174A pdb=" N VAL B 140 " --> pdb=" O SER B 239 " (cutoff:3.500A) removed outlier: 7.358A pdb=" N ALA B 139 " --> pdb=" O THR B 148 " (cutoff:3.500A) removed outlier: 3.683A pdb=" N THR B 146 " --> pdb=" O SER B 141 " (cutoff:3.500A) Processing sheet with id=AC6, first strand: chain 'B' and resid 81 through 82 removed outlier: 3.605A pdb=" N ARG B 126 " --> pdb=" O ILE B 115 " (cutoff:3.500A) removed outlier: 3.797A pdb=" N PHE B 161 " --> pdb=" O ALA B 127 " (cutoff:3.500A) removed outlier: 7.519A pdb=" N ASN B 129 " --> pdb=" O CYS B 159 " (cutoff:3.500A) removed outlier: 7.362A pdb=" N CYS B 159 " --> pdb=" O ASN B 129 " (cutoff:3.500A) Processing sheet with id=AC7, first strand: chain 'B' and resid 615 through 616 removed outlier: 5.397A pdb=" N ILE B 299 " --> pdb=" O THR B 585 " (cutoff:3.500A) removed outlier: 7.350A pdb=" N THR B 585 " --> pdb=" O ILE B 299 " (cutoff:3.500A) removed outlier: 6.057A pdb=" N GLN B 301 " --> pdb=" O VAL B 583 " (cutoff:3.500A) removed outlier: 6.706A pdb=" N VAL B 583 " --> pdb=" O GLN B 301 " (cutoff:3.500A) removed outlier: 4.819A pdb=" N SER B 303 " --> pdb=" O VAL B 581 " (cutoff:3.500A) removed outlier: 3.990A pdb=" N VAL B 581 " --> pdb=" O SER B 303 " (cutoff:3.500A) removed outlier: 3.612A pdb=" N GLY B 580 " --> pdb=" O GLN B 599 " (cutoff:3.500A) Processing sheet with id=AC8, first strand: chain 'B' and resid 312 through 315 removed outlier: 6.362A pdb=" N VAL B 313 " --> pdb=" O ASN B 528 " (cutoff:3.500A) removed outlier: 3.912A pdb=" N SER B 561 " --> pdb=" O GLY B 552 " (cutoff:3.500A) removed outlier: 6.979A pdb=" N PHE B 551 " --> pdb=" O PHE C 47 " (cutoff:3.500A) Processing sheet with id=AC9, first strand: chain 'B' and resid 341 through 345 removed outlier: 3.501A pdb=" N GLU B 341 " --> pdb=" O SER B 386 " (cutoff:3.500A) removed outlier: 3.993A pdb=" N CYS B 419 " --> pdb=" O LEU B 499 " (cutoff:3.500A) Processing sheet with id=AD1, first strand: chain 'B' and resid 348 through 349 removed outlier: 6.066A pdb=" N CYS B 348 " --> pdb=" O CYS B 511 " (cutoff:3.500A) Processing sheet with id=AD2, first strand: chain 'B' and resid 439 through 441 Processing sheet with id=AD3, first strand: chain 'B' and resid 640 through 646 removed outlier: 4.757A pdb=" N THR B 678 " --> pdb=" O VAL B 642 " (cutoff:3.500A) removed outlier: 6.535A pdb=" N THR B 644 " --> pdb=" O THR B 678 " (cutoff:3.500A) removed outlier: 6.785A pdb=" N ILE B 656 " --> pdb=" O ILE B 652 " (cutoff:3.500A) Processing sheet with id=AD4, first strand: chain 'B' and resid 683 through 685 removed outlier: 6.161A pdb=" N ALA B 683 " --> pdb=" O MET C 770 " (cutoff:3.500A) No H-bonds generated for sheet with id=AD4 Processing sheet with id=AD5, first strand: chain 'B' and resid 693 through 696 removed outlier: 3.566A pdb=" N ARG B1055 " --> pdb=" O ILE B 696 " (cutoff:3.500A) removed outlier: 4.116A pdb=" N THR B1058 " --> pdb=" O PHE B1079 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N ALA B1060 " --> pdb=" O PHE B1077 " (cutoff:3.500A) removed outlier: 4.117A pdb=" N PHE B1077 " --> pdb=" O ALA B1060 " (cutoff:3.500A) Processing sheet with id=AD6, first strand: chain 'B' and resid 699 through 709 removed outlier: 3.708A pdb=" N SER B 703 " --> pdb=" O THR B1048 " (cutoff:3.500A) removed outlier: 7.155A pdb=" N GLY B1041 " --> pdb=" O ALA B1037 " (cutoff:3.500A) removed outlier: 5.499A pdb=" N ALA B1037 " --> pdb=" O GLY B1041 " (cutoff:3.500A) removed outlier: 6.706A pdb=" N VAL B1043 " --> pdb=" O PRO B1035 " (cutoff:3.500A) removed outlier: 6.408A pdb=" N LEU B1045 " --> pdb=" O SER B1033 " (cutoff:3.500A) removed outlier: 4.409A pdb=" N SER B1033 " --> pdb=" O LEU B1045 " (cutoff:3.500A) removed outlier: 6.809A pdb=" N VAL B1047 " --> pdb=" O LEU B1031 " (cutoff:3.500A) Processing sheet with id=AD7, first strand: chain 'B' and resid 716 through 718 Processing sheet with id=AD8, first strand: chain 'B' and resid 778 through 779 Processing sheet with id=AD9, first strand: chain 'B' and resid 821 through 822 removed outlier: 3.526A pdb=" N ALA B 834 " --> pdb=" O GLU B 821 " (cutoff:3.500A) Processing sheet with id=AE1, first strand: chain 'B' and resid 1102 through 1107 removed outlier: 5.346A pdb=" N VAL B1104 " --> pdb=" O PHE B1071 " (cutoff:3.500A) removed outlier: 6.657A pdb=" N PHE B1071 " --> pdb=" O VAL B1104 " (cutoff:3.500A) removed outlier: 4.920A pdb=" N GLY B1106 " --> pdb=" O ALA B1069 " (cutoff:3.500A) Processing sheet with id=AE2, first strand: chain 'C' and resid 33 through 35 removed outlier: 7.877A pdb=" N ASN C 65 " --> pdb=" O TYR C 256 " (cutoff:3.500A) removed outlier: 5.337A pdb=" N TYR C 256 " --> pdb=" O ASN C 65 " (cutoff:3.500A) removed outlier: 3.721A pdb=" N THR C 67 " --> pdb=" O VAL C 254 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N VAL C 254 " --> pdb=" O THR C 67 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N VAL C 205 " --> pdb=" O PHE C 179 " (cutoff:3.500A) removed outlier: 4.523A pdb=" N HIS C 181 " --> pdb=" O ILE C 203 " (cutoff:3.500A) removed outlier: 5.868A pdb=" N ILE C 203 " --> pdb=" O HIS C 181 " (cutoff:3.500A) removed outlier: 5.319A pdb=" N ARG C 183 " --> pdb=" O GLN C 201 " (cutoff:3.500A) removed outlier: 7.325A pdb=" N GLN C 201 " --> pdb=" O ARG C 183 " (cutoff:3.500A) removed outlier: 6.014A pdb=" N PHE C 185 " --> pdb=" O GLY C 199 " (cutoff:3.500A) removed outlier: 7.542A pdb=" N GLY C 199 " --> pdb=" O PHE C 185 " (cutoff:3.500A) removed outlier: 5.775A pdb=" N PHE C 187 " --> pdb=" O TYR C 197 " (cutoff:3.500A) removed outlier: 7.400A pdb=" N TYR C 197 " --> pdb=" O PHE C 187 " (cutoff:3.500A) removed outlier: 6.267A pdb=" N ASN C 189 " --> pdb=" O TYR C 195 " (cutoff:3.500A) removed outlier: 7.308A pdb=" N TYR C 195 " --> pdb=" O ASN C 189 " (cutoff:3.500A) removed outlier: 5.979A pdb=" N LEU C 194 " --> pdb=" O LYS C 221 " (cutoff:3.500A) removed outlier: 4.019A pdb=" N LYS C 221 " --> pdb=" O LEU C 194 " (cutoff:3.500A) removed outlier: 6.609A pdb=" N VAL C 196 " --> pdb=" O ILE C 219 " (cutoff:3.500A) Processing sheet with id=AE3, first strand: chain 'C' and resid 52 through 59 removed outlier: 3.729A pdb=" N THR C 260 " --> pdb=" O ASP C 57 " (cutoff:3.500A) removed outlier: 3.870A pdb=" N ASP C 274 " --> pdb=" O LYS C 265 " (cutoff:3.500A) Processing sheet with id=AE4, first strand: chain 'C' and resid 81 through 82 removed outlier: 6.423A pdb=" N VAL C 123 " --> pdb=" O ILE C 164 " (cutoff:3.500A) removed outlier: 4.273A pdb=" N ILE C 164 " --> pdb=" O VAL C 123 " (cutoff:3.500A) removed outlier: 6.653A pdb=" N ILE C 125 " --> pdb=" O GLU C 162 " (cutoff:3.500A) removed outlier: 3.984A pdb=" N GLU C 162 " --> pdb=" O ILE C 125 " (cutoff:3.500A) removed outlier: 6.374A pdb=" N ALA C 127 " --> pdb=" O THR C 160 " (cutoff:3.500A) removed outlier: 4.146A pdb=" N ASN C 129 " --> pdb=" O ASN C 158 " (cutoff:3.500A) removed outlier: 5.830A pdb=" N ASN C 158 " --> pdb=" O ASN C 129 " (cutoff:3.500A) removed outlier: 7.852A pdb=" N GLU C 131 " --> pdb=" O ALA C 156 " (cutoff:3.500A) removed outlier: 6.781A pdb=" N ALA C 156 " --> pdb=" O GLU C 131 " (cutoff:3.500A) removed outlier: 9.531A pdb=" N CYS C 133 " --> pdb=" O ASP C 154 " (cutoff:3.500A) removed outlier: 8.918A pdb=" N ASP C 154 " --> pdb=" O CYS C 133 " (cutoff:3.500A) removed outlier: 7.582A pdb=" N ASN C 135 " --> pdb=" O ILE C 152 " (cutoff:3.500A) removed outlier: 7.845A pdb=" N ILE C 152 " --> pdb=" O ASN C 135 " (cutoff:3.500A) removed outlier: 6.832A pdb=" N PHE C 137 " --> pdb=" O THR C 150 " (cutoff:3.500A) removed outlier: 5.086A pdb=" N THR C 150 " --> pdb=" O PHE C 137 " (cutoff:3.500A) removed outlier: 6.824A pdb=" N ALA C 139 " --> pdb=" O THR C 148 " (cutoff:3.500A) Processing sheet with id=AE5, first strand: chain 'C' and resid 298 through 301 Processing sheet with id=AE6, first strand: chain 'C' and resid 578 through 579 removed outlier: 3.655A pdb=" N GLY C 579 " --> pdb=" O PHE C 305 " (cutoff:3.500A) Processing sheet with id=AE7, first strand: chain 'C' and resid 341 through 345 removed outlier: 3.676A pdb=" N VAL C 382 " --> pdb=" O ILE C 345 " (cutoff:3.500A) Processing sheet with id=AE8, first strand: chain 'C' and resid 439 through 441 Processing sheet with id=AE9, first strand: chain 'C' and resid 640 through 646 removed outlier: 6.101A pdb=" N GLU C 640 " --> pdb=" O ALA C 676 " (cutoff:3.500A) removed outlier: 8.468A pdb=" N THR C 678 " --> pdb=" O GLU C 640 " (cutoff:3.500A) removed outlier: 8.759A pdb=" N VAL C 642 " --> pdb=" O THR C 678 " (cutoff:3.500A) removed outlier: 6.808A pdb=" N ILE C 656 " --> pdb=" O ILE C 652 " (cutoff:3.500A) Processing sheet with id=AF1, first strand: chain 'C' and resid 696 through 697 Processing sheet with id=AF2, first strand: chain 'C' and resid 700 through 710 removed outlier: 3.634A pdb=" N MET C1032 " --> pdb=" O VAL C1047 " (cutoff:3.500A) removed outlier: 6.084A pdb=" N TYR C1049 " --> pdb=" O HIS C1030 " (cutoff:3.500A) removed outlier: 5.901A pdb=" N HIS C1030 " --> pdb=" O TYR C1049 " (cutoff:3.500A) Processing sheet with id=AF3, first strand: chain 'C' and resid 716 through 718 Processing sheet with id=AF4, first strand: chain 'C' and resid 778 through 779 Processing sheet with id=AF5, first strand: chain 'C' and resid 821 through 823 Processing sheet with id=AF6, first strand: chain 'C' and resid 1058 through 1060 removed outlier: 3.551A pdb=" N THR C1058 " --> pdb=" O PHE C1079 " (cutoff:3.500A) removed outlier: 3.654A pdb=" N ALA C1060 " --> pdb=" O PHE C1077 " (cutoff:3.500A) removed outlier: 4.173A pdb=" N PHE C1077 " --> pdb=" O ALA C1060 " (cutoff:3.500A) Processing sheet with id=AF7, first strand: chain 'C' and resid 1102 through 1107 removed outlier: 3.687A pdb=" N SER C1105 " --> pdb=" O ALA C1069 " (cutoff:3.500A) removed outlier: 5.889A pdb=" N ALA C1069 " --> pdb=" O SER C1105 " (cutoff:3.500A) removed outlier: 6.688A pdb=" N ALA C1062 " --> pdb=" O ILE C1115 " (cutoff:3.500A) 964 hydrogen bonds defined for protein. 2643 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: 6.55 Time building geometry restraints manager: 2.66 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.06 - 1.22: 4 1.22 - 1.38: 9799 1.38 - 1.54: 16450 1.54 - 1.70: 151 1.70 - 1.86: 186 Bond restraints: 26590 Sorted by residual: bond pdb=" C GLN A 737 " pdb=" N TYR A 738 " ideal model delta sigma weight residual 1.333 1.060 0.273 1.37e-02 5.33e+03 3.96e+02 bond pdb=" C LEU A 735 " pdb=" N LEU A 736 " ideal model delta sigma weight residual 1.335 1.553 -0.219 1.25e-02 6.40e+03 3.06e+02 bond pdb=" C LEU A 736 " pdb=" N GLN A 737 " ideal model delta sigma weight residual 1.331 1.566 -0.235 2.56e-02 1.53e+03 8.44e+01 bond pdb=" C1 MAN T 4 " pdb=" O5 MAN T 4 " ideal model delta sigma weight residual 1.399 1.455 -0.056 2.00e-02 2.50e+03 7.95e+00 bond pdb=" C1 MAN E 4 " pdb=" C2 MAN E 4 " ideal model delta sigma weight residual 1.526 1.581 -0.055 2.00e-02 2.50e+03 7.59e+00 ... (remaining 26585 not shown) Histogram of bond angle deviations from ideal: 0.00 - 5.08: 36042 5.08 - 10.15: 127 10.15 - 15.23: 6 15.23 - 20.31: 2 20.31 - 25.39: 1 Bond angle restraints: 36178 Sorted by residual: angle pdb=" C GLN A 737 " pdb=" N TYR A 738 " pdb=" CA TYR A 738 " ideal model delta sigma weight residual 121.80 147.19 -25.39 2.16e+00 2.14e-01 1.38e+02 angle pdb=" CA LEU A 736 " pdb=" C LEU A 736 " pdb=" N GLN A 737 " ideal model delta sigma weight residual 116.97 107.28 9.69 1.20e+00 6.94e-01 6.53e+01 angle pdb=" N HIS B 74 " pdb=" CA HIS B 74 " pdb=" C HIS B 74 " ideal model delta sigma weight residual 114.75 106.39 8.36 1.26e+00 6.30e-01 4.41e+01 angle pdb=" CA TYR A 738 " pdb=" C TYR A 738 " pdb=" O TYR A 738 " ideal model delta sigma weight residual 120.31 112.71 7.60 1.25e+00 6.40e-01 3.70e+01 angle pdb=" C GLY B 77 " pdb=" N ASN B 78 " pdb=" CA ASN B 78 " ideal model delta sigma weight residual 122.89 116.18 6.71 1.12e+00 7.97e-01 3.59e+01 ... (remaining 36173 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 22.14: 16192 22.14 - 44.28: 371 44.28 - 66.43: 71 66.43 - 88.57: 71 88.57 - 110.71: 49 Dihedral angle restraints: 16754 sinusoidal: 7423 harmonic: 9331 Sorted by residual: dihedral pdb=" CB CYS A1014 " pdb=" SG CYS A1014 " pdb=" SG CYS A1025 " pdb=" CB CYS A1025 " ideal model delta sinusoidal sigma weight residual 93.00 -178.01 -88.99 1 1.00e+01 1.00e-02 9.43e+01 dihedral pdb=" CA ARG C 207 " pdb=" C ARG C 207 " pdb=" N ASP C 208 " pdb=" CA ASP C 208 " ideal model delta harmonic sigma weight residual -180.00 -136.77 -43.23 0 5.00e+00 4.00e-02 7.48e+01 dihedral pdb=" CA ARG B 207 " pdb=" C ARG B 207 " pdb=" N ASP B 208 " pdb=" CA ASP B 208 " ideal model delta harmonic sigma weight residual 180.00 -137.22 -42.78 0 5.00e+00 4.00e-02 7.32e+01 ... (remaining 16751 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.088: 3784 0.088 - 0.175: 481 0.175 - 0.263: 19 0.263 - 0.351: 18 0.351 - 0.439: 1 Chirality restraints: 4303 Sorted by residual: chirality pdb=" C1 BMA O 3 " pdb=" O4 NAG O 2 " pdb=" C2 BMA O 3 " pdb=" O5 BMA O 3 " both_signs ideal model delta sigma weight residual False -2.40 -2.33 -0.07 2.00e-02 2.50e+03 1.25e+01 chirality pdb=" C1 NAG P 2 " pdb=" O4 NAG P 1 " pdb=" C2 NAG P 2 " pdb=" O5 NAG P 2 " both_signs ideal model delta sigma weight residual False -2.40 -2.34 -0.06 2.00e-02 2.50e+03 7.92e+00 chirality pdb=" C1 NAG R 1 " pdb=" ND2 ASN C 119 " pdb=" C2 NAG R 1 " pdb=" O5 NAG R 1 " both_signs ideal model delta sigma weight residual False -2.40 -1.96 -0.44 2.00e-01 2.50e+01 4.81e+00 ... (remaining 4300 not shown) Planarity restraints: 4603 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CA LEU A 736 " -0.038 2.00e-02 2.50e+03 7.96e-02 6.33e+01 pdb=" C LEU A 736 " 0.137 2.00e-02 2.50e+03 pdb=" O LEU A 736 " -0.058 2.00e-02 2.50e+03 pdb=" N GLN A 737 " -0.041 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CD ARG A 797 " 0.482 9.50e-02 1.11e+02 2.16e-01 2.88e+01 pdb=" NE ARG A 797 " -0.025 2.00e-02 2.50e+03 pdb=" CZ ARG A 797 " -0.015 2.00e-02 2.50e+03 pdb=" NH1 ARG A 797 " -0.001 2.00e-02 2.50e+03 pdb=" NH2 ARG A 797 " 0.020 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA LEU A 735 " -0.021 2.00e-02 2.50e+03 4.00e-02 1.60e+01 pdb=" C LEU A 735 " 0.069 2.00e-02 2.50e+03 pdb=" O LEU A 735 " -0.027 2.00e-02 2.50e+03 pdb=" N LEU A 736 " -0.021 2.00e-02 2.50e+03 ... (remaining 4600 not shown) Histogram of nonbonded interaction distances: 1.77 - 2.40: 44 2.40 - 3.02: 14274 3.02 - 3.65: 37926 3.65 - 4.27: 60361 4.27 - 4.90: 97613 Nonbonded interactions: 210218 Sorted by model distance: nonbonded pdb=" O TYR A 738 " pdb=" OG SER C 950 " model vdw 1.773 3.040 nonbonded pdb=" NH1 ARG C 544 " pdb=" NE2 GLN C 546 " model vdw 1.951 3.200 nonbonded pdb=" O GLY C 77 " pdb=" OH TYR C 252 " model vdw 2.279 3.040 nonbonded pdb=" OD2 ASP C 385 " pdb=" OH TYR C 410 " model vdw 2.289 3.040 nonbonded pdb=" OG SER B 690 " pdb=" OD1 ASN B 692 " model vdw 2.290 3.040 ... (remaining 210213 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Time spend for trying shortcut: 0.00 Found NCS groups: ncs_group { reference = (chain 'A' and (resid 18 through 366 or resid 371 through 823 or resid 831 throu \ gh 1310)) selection = (chain 'B' and (resid 18 through 366 or resid 371 through 662 or resid 672 throu \ gh 1322)) selection = (chain 'C' and (resid 18 through 662 or resid 672 through 823 or resid 831 throu \ gh 1309)) } ncs_group { reference = chain 'D' selection = chain 'K' selection = chain 'L' selection = chain 'N' selection = chain 'W' } ncs_group { reference = chain 'E' selection = chain 'F' selection = chain 'O' selection = chain 'R' selection = chain 'T' selection = chain 'U' selection = chain 'V' } ncs_group { reference = chain 'G' selection = chain 'H' selection = chain 'I' selection = chain 'J' selection = chain 'M' selection = chain 'P' selection = chain 'Q' selection = chain 'S' selection = chain 'X' } 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: 2.200 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.020 Extract box with map and model: 0.290 Check model and map are aligned: 0.080 Set scattering table: 0.070 Process input model: 24.020 Find NCS groups from input model: 0.850 Set up NCS constraints: 0.070 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:1.350 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 28.960 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7082 moved from start: 0.0000 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.008 0.523 26709 Z= 0.390 Angle : 1.040 29.250 36490 Z= 0.551 Chirality : 0.059 0.439 4303 Planarity : 0.007 0.216 4569 Dihedral : 13.466 110.709 10617 Min Nonbonded Distance : 1.773 Molprobity Statistics. All-atom Clashscore : 6.75 Ramachandran Plot: Outliers : 0.03 % Allowed : 5.69 % Favored : 94.28 % Rotamer: Outliers : 0.07 % Allowed : 0.90 % Favored : 99.03 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.77 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.13 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: -3.45 (0.12), residues: 3162 helix: -3.32 (0.12), residues: 643 sheet: -1.38 (0.19), residues: 647 loop : -2.30 (0.12), residues: 1872 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.016 0.001 ARG B 99 TYR 0.030 0.003 TYR B 352 PHE 0.056 0.005 PHE A 501 TRP 0.044 0.003 TRP B 423 HIS 0.016 0.002 HIS C 33 Details of bonding type rmsd covalent geometry : bond 0.00728 (26590) covalent geometry : angle 1.00361 (36178) SS BOND : bond 0.07832 ( 45) SS BOND : angle 3.84727 ( 90) hydrogen bonds : bond 0.26696 ( 939) hydrogen bonds : angle 10.03965 ( 2643) link_ALPHA1-3 : bond 0.00565 ( 6) link_ALPHA1-3 : angle 2.33109 ( 18) link_ALPHA1-6 : bond 0.00299 ( 1) link_ALPHA1-6 : angle 1.39292 ( 3) link_BETA1-4 : bond 0.00668 ( 33) link_BETA1-4 : angle 2.97768 ( 99) link_NAG-ASN : bond 0.00501 ( 34) link_NAG-ASN : angle 2.68221 ( 102) *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6324 Ramachandran restraints generated. 3162 Oldfield, 0 Emsley, 3162 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6324 Ramachandran restraints generated. 3162 Oldfield, 0 Emsley, 3162 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 448 residues out of total 2779 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 2 poor density : 446 time to evaluate : 0.742 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 166 ASP cc_start: 0.8702 (m-30) cc_final: 0.8397 (p0) REVERT: A 383 TYR cc_start: 0.5013 (m-80) cc_final: 0.4053 (m-80) REVERT: A 417 MET cc_start: 0.2072 (tpt) cc_final: 0.0139 (pmm) REVERT: A 558 PHE cc_start: 0.6648 (t80) cc_final: 0.5378 (t80) REVERT: A 575 PRO cc_start: 0.7952 (Cg_exo) cc_final: 0.7378 (Cg_endo) REVERT: A 978 LEU cc_start: 0.9044 (tp) cc_final: 0.8837 (pp) REVERT: B 92 THR cc_start: 0.7371 (p) cc_final: 0.7156 (p) REVERT: B 107 MET cc_start: 0.1778 (mmt) cc_final: 0.1446 (mmt) REVERT: B 214 ASN cc_start: 0.7239 (t0) cc_final: 0.7026 (m-40) REVERT: B 417 MET cc_start: 0.2779 (ttt) cc_final: 0.2238 (mmm) REVERT: B 515 LEU cc_start: 0.6904 (tp) cc_final: 0.6026 (pp) REVERT: C 151 MET cc_start: 0.5131 (mmt) cc_final: 0.4889 (mtt) REVERT: C 266 TYR cc_start: 0.7557 (m-10) cc_final: 0.7332 (m-10) REVERT: C 312 ASP cc_start: 0.6683 (t0) cc_final: 0.6315 (m-30) REVERT: C 329 PHE cc_start: 0.3892 (m-80) cc_final: 0.2744 (m-10) REVERT: C 347 ASN cc_start: 0.8313 (m-40) cc_final: 0.7774 (p0) REVERT: C 1059 THR cc_start: 0.7953 (p) cc_final: 0.7717 (p) outliers start: 2 outliers final: 0 residues processed: 447 average time/residue: 0.1856 time to fit residues: 125.7928 Evaluate side-chains 212 residues out of total 2779 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 212 time to evaluate : 0.903 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 318 random chunks: chunk 197 optimal weight: 7.9990 chunk 215 optimal weight: 7.9990 chunk 20 optimal weight: 10.0000 chunk 132 optimal weight: 0.9980 chunk 261 optimal weight: 10.0000 chunk 248 optimal weight: 5.9990 chunk 207 optimal weight: 5.9990 chunk 155 optimal weight: 7.9990 chunk 244 optimal weight: 3.9990 chunk 183 optimal weight: 9.9990 chunk 298 optimal weight: 0.4980 overall best weight: 3.4986 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 230 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 630 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 641 HIS A 692 ASN A 721 ASN A 733 ASN A 877 GLN ** A 883 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 937 ASN A 984 GLN A 993 GLN A1088 GLN B 32 GLN B 70 HIS B 112 GLN B 118 ASN B 149 HIS B 201 GLN ** B 528 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 733 ASN B 907 ASN B 984 GLN B1065 HIS C 147 GLN C 149 HIS C 201 GLN C 599 GLN C 733 ASN ** C1065 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 24 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4218 r_free = 0.4218 target = 0.117828 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 36)----------------| | r_work = 0.3677 r_free = 0.3677 target = 0.090157 restraints weight = 113863.698| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 32)----------------| | r_work = 0.3703 r_free = 0.3703 target = 0.090890 restraints weight = 77329.179| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 48)----------------| | r_work = 0.3736 r_free = 0.3736 target = 0.092244 restraints weight = 56697.316| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 28)----------------| | r_work = 0.3729 r_free = 0.3729 target = 0.091882 restraints weight = 57116.362| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 27)----------------| | r_work = 0.3731 r_free = 0.3731 target = 0.091971 restraints weight = 45377.302| |-----------------------------------------------------------------------------| r_work (final): 0.3699 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7306 moved from start: 0.2352 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.095 26709 Z= 0.213 Angle : 0.773 14.019 36490 Z= 0.395 Chirality : 0.047 0.244 4303 Planarity : 0.006 0.054 4569 Dihedral : 12.040 82.325 4953 Min Nonbonded Distance : 2.370 Molprobity Statistics. All-atom Clashscore : 11.84 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.15 % Favored : 94.85 % Rotamer: Outliers : 1.48 % Allowed : 6.48 % Favored : 92.05 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.77 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.10 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: -2.20 (0.13), residues: 3162 helix: -0.70 (0.19), residues: 655 sheet: -0.94 (0.19), residues: 673 loop : -2.01 (0.13), residues: 1834 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.009 0.001 ARG A 996 TYR 0.023 0.002 TYR B1029 PHE 0.027 0.002 PHE B 83 TRP 0.020 0.002 TRP B 340 HIS 0.005 0.001 HIS A 149 Details of bonding type rmsd covalent geometry : bond 0.00468 (26590) covalent geometry : angle 0.75236 (36178) SS BOND : bond 0.00586 ( 45) SS BOND : angle 1.71477 ( 90) hydrogen bonds : bond 0.06440 ( 939) hydrogen bonds : angle 6.87640 ( 2643) link_ALPHA1-3 : bond 0.01000 ( 6) link_ALPHA1-3 : angle 2.09800 ( 18) link_ALPHA1-6 : bond 0.00923 ( 1) link_ALPHA1-6 : angle 1.59428 ( 3) link_BETA1-4 : bond 0.00480 ( 33) link_BETA1-4 : angle 2.44390 ( 99) link_NAG-ASN : bond 0.00212 ( 34) link_NAG-ASN : angle 1.96738 ( 102) *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6324 Ramachandran restraints generated. 3162 Oldfield, 0 Emsley, 3162 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6324 Ramachandran restraints generated. 3162 Oldfield, 0 Emsley, 3162 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 271 residues out of total 2779 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 41 poor density : 230 time to evaluate : 0.970 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 144 MET cc_start: 0.7118 (OUTLIER) cc_final: 0.6582 (ppp) REVERT: A 166 ASP cc_start: 0.8826 (m-30) cc_final: 0.8432 (p0) REVERT: A 383 TYR cc_start: 0.5763 (m-80) cc_final: 0.4734 (m-80) REVERT: A 417 MET cc_start: 0.2270 (tpt) cc_final: 0.0100 (pmm) REVERT: A 494 TYR cc_start: 0.7035 (m-80) cc_final: 0.6829 (m-80) REVERT: A 985 SER cc_start: 0.9281 (m) cc_final: 0.9068 (t) REVERT: B 37 MET cc_start: 0.7948 (mmp) cc_final: 0.7482 (mmp) REVERT: B 107 MET cc_start: 0.3366 (mmt) cc_final: 0.3067 (mmt) REVERT: B 214 ASN cc_start: 0.7219 (t0) cc_final: 0.6995 (m-40) REVERT: B 417 MET cc_start: 0.3118 (ttt) cc_final: 0.2396 (mmm) REVERT: B 515 LEU cc_start: 0.6915 (tp) cc_final: 0.6663 (pp) REVERT: B 708 VAL cc_start: 0.9331 (t) cc_final: 0.9048 (m) REVERT: B 976 ASP cc_start: 0.7447 (m-30) cc_final: 0.7226 (m-30) REVERT: C 224 LEU cc_start: 0.8049 (mt) cc_final: 0.7765 (mt) REVERT: C 296 ASP cc_start: 0.8223 (m-30) cc_final: 0.7968 (m-30) REVERT: C 312 ASP cc_start: 0.6690 (t0) cc_final: 0.6204 (m-30) REVERT: C 329 PHE cc_start: 0.4203 (m-80) cc_final: 0.3331 (m-10) REVERT: C 347 ASN cc_start: 0.8624 (m-40) cc_final: 0.7987 (p0) REVERT: C 936 GLN cc_start: 0.8647 (mm110) cc_final: 0.8083 (mm-40) REVERT: C 1066 GLU cc_start: 0.7046 (mt-10) cc_final: 0.6554 (tt0) outliers start: 41 outliers final: 23 residues processed: 258 average time/residue: 0.1624 time to fit residues: 68.6269 Evaluate side-chains 210 residues out of total 2779 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 24 poor density : 186 time to evaluate : 0.964 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 34 THR Chi-restraints excluded: chain A residue 116 ILE Chi-restraints excluded: chain A residue 144 MET Chi-restraints excluded: chain A residue 172 VAL Chi-restraints excluded: chain A residue 215 THR Chi-restraints excluded: chain A residue 692 ASN Chi-restraints excluded: chain A residue 937 ASN Chi-restraints excluded: chain A residue 1105 SER Chi-restraints excluded: chain B residue 35 SER Chi-restraints excluded: chain B residue 164 ILE Chi-restraints excluded: chain B residue 705 THR Chi-restraints excluded: chain B residue 727 ASP Chi-restraints excluded: chain B residue 752 ILE Chi-restraints excluded: chain B residue 963 LEU Chi-restraints excluded: chain B residue 1022 VAL Chi-restraints excluded: chain B residue 1104 VAL Chi-restraints excluded: chain B residue 1111 VAL Chi-restraints excluded: chain C residue 234 ILE Chi-restraints excluded: chain C residue 295 ILE Chi-restraints excluded: chain C residue 576 CYS Chi-restraints excluded: chain C residue 708 VAL Chi-restraints excluded: chain C residue 851 MET Chi-restraints excluded: chain C residue 963 LEU Chi-restraints excluded: chain C residue 1009 THR Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 318 random chunks: chunk 293 optimal weight: 5.9990 chunk 69 optimal weight: 8.9990 chunk 138 optimal weight: 30.0000 chunk 265 optimal weight: 9.9990 chunk 134 optimal weight: 5.9990 chunk 68 optimal weight: 2.9990 chunk 292 optimal weight: 2.9990 chunk 91 optimal weight: 10.0000 chunk 307 optimal weight: 7.9990 chunk 165 optimal weight: 10.0000 chunk 168 optimal weight: 0.9980 overall best weight: 3.7988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 227 ASN ** A 230 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 630 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 883 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 528 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 883 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 987 GLN C 599 GLN ** C1065 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4194 r_free = 0.4194 target = 0.116104 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 36)----------------| | r_work = 0.3639 r_free = 0.3639 target = 0.088258 restraints weight = 115528.365| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 35)----------------| | r_work = 0.3669 r_free = 0.3669 target = 0.089214 restraints weight = 79652.756| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 28)----------------| | r_work = 0.3660 r_free = 0.3660 target = 0.088977 restraints weight = 63151.282| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 24)----------------| | r_work = 0.3675 r_free = 0.3675 target = 0.089556 restraints weight = 58783.422| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 27)----------------| | r_work = 0.3674 r_free = 0.3674 target = 0.089564 restraints weight = 51505.090| |-----------------------------------------------------------------------------| r_work (final): 0.3636 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7395 moved from start: 0.3053 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.076 26709 Z= 0.205 Angle : 0.733 14.826 36490 Z= 0.369 Chirality : 0.047 0.249 4303 Planarity : 0.005 0.045 4569 Dihedral : 9.586 63.162 4953 Min Nonbonded Distance : 2.371 Molprobity Statistics. All-atom Clashscore : 12.21 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.98 % Favored : 94.02 % Rotamer: Outliers : 1.84 % Allowed : 8.10 % Favored : 90.07 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.77 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.07 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: -1.88 (0.14), residues: 3162 helix: 0.09 (0.20), residues: 656 sheet: -1.00 (0.19), residues: 688 loop : -1.91 (0.13), residues: 1818 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.006 0.001 ARG B 563 TYR 0.019 0.002 TYR B1029 PHE 0.032 0.002 PHE C 334 TRP 0.029 0.002 TRP C 245 HIS 0.006 0.001 HIS C 33 Details of bonding type rmsd covalent geometry : bond 0.00447 (26590) covalent geometry : angle 0.71502 (36178) SS BOND : bond 0.00520 ( 45) SS BOND : angle 1.58579 ( 90) hydrogen bonds : bond 0.05015 ( 939) hydrogen bonds : angle 6.40496 ( 2643) link_ALPHA1-3 : bond 0.01157 ( 6) link_ALPHA1-3 : angle 1.67178 ( 18) link_ALPHA1-6 : bond 0.00945 ( 1) link_ALPHA1-6 : angle 1.87418 ( 3) link_BETA1-4 : bond 0.00473 ( 33) link_BETA1-4 : angle 2.24661 ( 99) link_NAG-ASN : bond 0.00222 ( 34) link_NAG-ASN : angle 1.84549 ( 102) *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6324 Ramachandran restraints generated. 3162 Oldfield, 0 Emsley, 3162 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6324 Ramachandran restraints generated. 3162 Oldfield, 0 Emsley, 3162 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 255 residues out of total 2779 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 51 poor density : 204 time to evaluate : 1.003 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 144 MET cc_start: 0.7156 (OUTLIER) cc_final: 0.6921 (ppp) REVERT: A 166 ASP cc_start: 0.8820 (m-30) cc_final: 0.8426 (p0) REVERT: A 417 MET cc_start: 0.2241 (tpt) cc_final: 0.0339 (ptp) REVERT: A 494 TYR cc_start: 0.7241 (m-80) cc_final: 0.6847 (m-80) REVERT: B 214 ASN cc_start: 0.7310 (t0) cc_final: 0.7032 (m-40) REVERT: B 417 MET cc_start: 0.2850 (ttt) cc_final: 0.2294 (mmm) REVERT: B 515 LEU cc_start: 0.6964 (tp) cc_final: 0.6642 (pp) REVERT: B 976 ASP cc_start: 0.7322 (m-30) cc_final: 0.7105 (m-30) REVERT: C 224 LEU cc_start: 0.8268 (mt) cc_final: 0.7988 (mt) REVERT: C 296 ASP cc_start: 0.8246 (m-30) cc_final: 0.7935 (m-30) REVERT: C 329 PHE cc_start: 0.4313 (m-80) cc_final: 0.3353 (m-10) REVERT: C 347 ASN cc_start: 0.8588 (m-40) cc_final: 0.7906 (p0) REVERT: C 576 CYS cc_start: 0.6349 (OUTLIER) cc_final: 0.5959 (t) REVERT: C 722 MET cc_start: 0.8309 (tpp) cc_final: 0.8061 (tpt) REVERT: C 936 GLN cc_start: 0.8648 (mm110) cc_final: 0.8090 (mm-40) REVERT: C 967 ASP cc_start: 0.8887 (p0) cc_final: 0.8562 (p0) outliers start: 51 outliers final: 28 residues processed: 239 average time/residue: 0.1422 time to fit residues: 57.7734 Evaluate side-chains 200 residues out of total 2779 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 30 poor density : 170 time to evaluate : 0.955 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 34 THR Chi-restraints excluded: chain A residue 116 ILE Chi-restraints excluded: chain A residue 144 MET Chi-restraints excluded: chain A residue 519 LEU Chi-restraints excluded: chain A residue 548 PHE Chi-restraints excluded: chain A residue 601 VAL Chi-restraints excluded: chain A residue 738 TYR Chi-restraints excluded: chain A residue 749 LEU Chi-restraints excluded: chain A residue 1052 SER Chi-restraints excluded: chain B residue 35 SER Chi-restraints excluded: chain B residue 164 ILE Chi-restraints excluded: chain B residue 222 LEU Chi-restraints excluded: chain B residue 348 CYS Chi-restraints excluded: chain B residue 355 LEU Chi-restraints excluded: chain B residue 628 VAL Chi-restraints excluded: chain B residue 705 THR Chi-restraints excluded: chain B residue 727 ASP Chi-restraints excluded: chain B residue 963 LEU Chi-restraints excluded: chain B residue 1022 VAL Chi-restraints excluded: chain B residue 1111 VAL Chi-restraints excluded: chain C residue 231 PHE Chi-restraints excluded: chain C residue 266 TYR Chi-restraints excluded: chain C residue 497 VAL Chi-restraints excluded: chain C residue 576 CYS Chi-restraints excluded: chain C residue 592 SER Chi-restraints excluded: chain C residue 694 ILE Chi-restraints excluded: chain C residue 708 VAL Chi-restraints excluded: chain C residue 868 TRP Chi-restraints excluded: chain C residue 963 LEU Chi-restraints excluded: chain C residue 1009 THR Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 318 random chunks: chunk 3 optimal weight: 5.9990 chunk 100 optimal weight: 5.9990 chunk 224 optimal weight: 0.6980 chunk 168 optimal weight: 2.9990 chunk 218 optimal weight: 0.0010 chunk 107 optimal weight: 6.9990 chunk 103 optimal weight: 5.9990 chunk 93 optimal weight: 5.9990 chunk 121 optimal weight: 10.0000 chunk 297 optimal weight: 10.0000 chunk 244 optimal weight: 0.6980 overall best weight: 2.0790 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 630 GLN A 692 ASN ** A 883 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 984 GLN ** B 528 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 835 GLN ** B 883 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 987 GLN B1088 GLN C 147 GLN ** C1065 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 7 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4205 r_free = 0.4205 target = 0.116721 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 34)----------------| | r_work = 0.3642 r_free = 0.3642 target = 0.088547 restraints weight = 114648.126| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 33)----------------| | r_work = 0.3677 r_free = 0.3677 target = 0.089618 restraints weight = 79398.493| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 32)----------------| | r_work = 0.3673 r_free = 0.3673 target = 0.089690 restraints weight = 55708.976| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 24)----------------| | r_work = 0.3684 r_free = 0.3684 target = 0.090129 restraints weight = 52869.257| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 26)----------------| | r_work = 0.3686 r_free = 0.3686 target = 0.090237 restraints weight = 46552.489| |-----------------------------------------------------------------------------| r_work (final): 0.3645 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7377 moved from start: 0.3465 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.074 26709 Z= 0.142 Angle : 0.659 16.120 36490 Z= 0.330 Chirality : 0.046 0.233 4303 Planarity : 0.004 0.043 4569 Dihedral : 7.973 58.668 4953 Min Nonbonded Distance : 2.414 Molprobity Statistics. All-atom Clashscore : 10.51 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.31 % Favored : 94.69 % Rotamer: Outliers : 1.94 % Allowed : 9.14 % Favored : 88.92 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.77 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.03 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: -1.66 (0.14), residues: 3162 helix: 0.59 (0.20), residues: 657 sheet: -0.98 (0.19), residues: 690 loop : -1.85 (0.14), residues: 1815 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.008 0.000 ARG B 965 TYR 0.028 0.001 TYR B 197 PHE 0.033 0.002 PHE C 334 TRP 0.017 0.001 TRP B 423 HIS 0.004 0.001 HIS B 149 Details of bonding type rmsd covalent geometry : bond 0.00311 (26590) covalent geometry : angle 0.63959 (36178) SS BOND : bond 0.00388 ( 45) SS BOND : angle 1.86763 ( 90) hydrogen bonds : bond 0.04314 ( 939) hydrogen bonds : angle 5.98951 ( 2643) link_ALPHA1-3 : bond 0.01180 ( 6) link_ALPHA1-3 : angle 1.61239 ( 18) link_ALPHA1-6 : bond 0.01074 ( 1) link_ALPHA1-6 : angle 1.77389 ( 3) link_BETA1-4 : bond 0.00416 ( 33) link_BETA1-4 : angle 2.01085 ( 99) link_NAG-ASN : bond 0.00240 ( 34) link_NAG-ASN : angle 1.62442 ( 102) *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6324 Ramachandran restraints generated. 3162 Oldfield, 0 Emsley, 3162 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6324 Ramachandran restraints generated. 3162 Oldfield, 0 Emsley, 3162 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 252 residues out of total 2779 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 54 poor density : 198 time to evaluate : 1.003 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 146 THR cc_start: 0.6090 (OUTLIER) cc_final: 0.5732 (t) REVERT: A 166 ASP cc_start: 0.8806 (m-30) cc_final: 0.8448 (p0) REVERT: A 417 MET cc_start: 0.1897 (tpt) cc_final: 0.0438 (ptp) REVERT: A 494 TYR cc_start: 0.7448 (m-80) cc_final: 0.7064 (m-80) REVERT: A 713 MET cc_start: 0.7665 (tpp) cc_final: 0.7037 (tpt) REVERT: A 937 ASN cc_start: 0.8456 (t0) cc_final: 0.8184 (m-40) REVERT: A 952 PHE cc_start: 0.7755 (m-80) cc_final: 0.7377 (m-80) REVERT: B 37 MET cc_start: 0.7980 (mmp) cc_final: 0.7499 (mmp) REVERT: B 515 LEU cc_start: 0.6970 (tp) cc_final: 0.6714 (pp) REVERT: B 709 MET cc_start: 0.8305 (OUTLIER) cc_final: 0.8088 (mtm) REVERT: C 296 ASP cc_start: 0.8250 (m-30) cc_final: 0.7991 (m-30) REVERT: C 329 PHE cc_start: 0.4442 (m-80) cc_final: 0.3443 (m-10) REVERT: C 347 ASN cc_start: 0.8610 (m-40) cc_final: 0.7947 (p0) REVERT: C 576 CYS cc_start: 0.6345 (OUTLIER) cc_final: 0.6001 (t) REVERT: C 722 MET cc_start: 0.8233 (tpp) cc_final: 0.7861 (tpt) REVERT: C 884 MET cc_start: 0.8331 (tpp) cc_final: 0.8079 (tpp) REVERT: C 936 GLN cc_start: 0.8636 (mm110) cc_final: 0.8198 (mm-40) outliers start: 54 outliers final: 34 residues processed: 233 average time/residue: 0.1479 time to fit residues: 57.9585 Evaluate side-chains 216 residues out of total 2779 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 37 poor density : 179 time to evaluate : 0.999 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 34 THR Chi-restraints excluded: chain A residue 116 ILE Chi-restraints excluded: chain A residue 146 THR Chi-restraints excluded: chain A residue 172 VAL Chi-restraints excluded: chain A residue 215 THR Chi-restraints excluded: chain A residue 519 LEU Chi-restraints excluded: chain A residue 601 VAL Chi-restraints excluded: chain A residue 616 THR Chi-restraints excluded: chain A residue 692 ASN Chi-restraints excluded: chain A residue 738 TYR Chi-restraints excluded: chain A residue 1052 SER Chi-restraints excluded: chain A residue 1085 PHE Chi-restraints excluded: chain B residue 35 SER Chi-restraints excluded: chain B residue 222 LEU Chi-restraints excluded: chain B residue 348 CYS Chi-restraints excluded: chain B residue 355 LEU Chi-restraints excluded: chain B residue 679 MET Chi-restraints excluded: chain B residue 705 THR Chi-restraints excluded: chain B residue 709 MET Chi-restraints excluded: chain B residue 734 LEU Chi-restraints excluded: chain B residue 752 ILE Chi-restraints excluded: chain B residue 840 LEU Chi-restraints excluded: chain B residue 963 LEU Chi-restraints excluded: chain B residue 1022 VAL Chi-restraints excluded: chain B residue 1085 PHE Chi-restraints excluded: chain B residue 1104 VAL Chi-restraints excluded: chain C residue 22 PHE Chi-restraints excluded: chain C residue 231 PHE Chi-restraints excluded: chain C residue 497 VAL Chi-restraints excluded: chain C residue 576 CYS Chi-restraints excluded: chain C residue 592 SER Chi-restraints excluded: chain C residue 708 VAL Chi-restraints excluded: chain C residue 731 CYS Chi-restraints excluded: chain C residue 868 TRP Chi-restraints excluded: chain C residue 963 LEU Chi-restraints excluded: chain C residue 1009 THR Chi-restraints excluded: chain C residue 1059 THR Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 318 random chunks: chunk 30 optimal weight: 4.9990 chunk 63 optimal weight: 6.9990 chunk 9 optimal weight: 50.0000 chunk 123 optimal weight: 9.9990 chunk 293 optimal weight: 10.0000 chunk 130 optimal weight: 6.9990 chunk 127 optimal weight: 20.0000 chunk 268 optimal weight: 5.9990 chunk 226 optimal weight: 8.9990 chunk 134 optimal weight: 9.9990 chunk 231 optimal weight: 5.9990 overall best weight: 6.1990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 129 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 158 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 280 GLN ** A 692 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 883 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 947 GLN A 984 GLN B 122 ASN B 201 GLN ** B 528 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 641 HIS B 896 ASN B 987 GLN C 108 ASN C 147 GLN C 599 GLN ** C 630 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 908 GLN C 993 GLN ** C1065 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 13 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4138 r_free = 0.4138 target = 0.113022 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 34)----------------| | r_work = 0.3597 r_free = 0.3597 target = 0.086531 restraints weight = 116424.621| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 30)----------------| | r_work = 0.3587 r_free = 0.3587 target = 0.085645 restraints weight = 84457.807| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 26)----------------| | r_work = 0.3586 r_free = 0.3586 target = 0.085778 restraints weight = 70848.811| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 24)----------------| | r_work = 0.3600 r_free = 0.3600 target = 0.086272 restraints weight = 67200.394| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 27)----------------| | r_work = 0.3599 r_free = 0.3599 target = 0.086224 restraints weight = 57716.498| |-----------------------------------------------------------------------------| r_work (final): 0.3555 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7547 moved from start: 0.4197 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.094 26709 Z= 0.300 Angle : 0.834 14.968 36490 Z= 0.420 Chirality : 0.049 0.285 4303 Planarity : 0.005 0.056 4569 Dihedral : 8.029 54.691 4953 Min Nonbonded Distance : 2.363 Molprobity Statistics. All-atom Clashscore : 16.67 Ramachandran Plot: Outliers : 0.00 % Allowed : 7.53 % Favored : 92.47 % Rotamer: Outliers : 2.34 % Allowed : 10.87 % Favored : 86.79 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.77 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.13 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: -2.09 (0.14), residues: 3162 helix: -0.04 (0.19), residues: 681 sheet: -1.19 (0.19), residues: 661 loop : -2.06 (0.13), residues: 1820 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.015 0.001 ARG A 996 TYR 0.042 0.002 TYR B 197 PHE 0.037 0.003 PHE A 83 TRP 0.018 0.002 TRP B 868 HIS 0.008 0.002 HIS B 149 Details of bonding type rmsd covalent geometry : bond 0.00663 (26590) covalent geometry : angle 0.81325 (36178) SS BOND : bond 0.00552 ( 45) SS BOND : angle 2.14657 ( 90) hydrogen bonds : bond 0.05219 ( 939) hydrogen bonds : angle 6.50562 ( 2643) link_ALPHA1-3 : bond 0.01182 ( 6) link_ALPHA1-3 : angle 1.65555 ( 18) link_ALPHA1-6 : bond 0.01362 ( 1) link_ALPHA1-6 : angle 1.86864 ( 3) link_BETA1-4 : bond 0.00457 ( 33) link_BETA1-4 : angle 2.18464 ( 99) link_NAG-ASN : bond 0.00497 ( 34) link_NAG-ASN : angle 2.24514 ( 102) *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6324 Ramachandran restraints generated. 3162 Oldfield, 0 Emsley, 3162 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6324 Ramachandran restraints generated. 3162 Oldfield, 0 Emsley, 3162 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 242 residues out of total 2779 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 65 poor density : 177 time to evaluate : 1.020 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 166 ASP cc_start: 0.8848 (m-30) cc_final: 0.8346 (p0) REVERT: A 197 TYR cc_start: 0.8306 (OUTLIER) cc_final: 0.7774 (m-80) REVERT: A 417 MET cc_start: 0.2275 (tpt) cc_final: 0.0963 (mpp) REVERT: A 545 PHE cc_start: 0.4070 (OUTLIER) cc_final: 0.3200 (m-10) REVERT: A 713 MET cc_start: 0.7886 (tpp) cc_final: 0.7131 (tpt) REVERT: A 738 TYR cc_start: 0.6382 (OUTLIER) cc_final: 0.5679 (m-80) REVERT: A 937 ASN cc_start: 0.8503 (t0) cc_final: 0.8204 (m-40) REVERT: B 515 LEU cc_start: 0.7165 (tp) cc_final: 0.6892 (pp) REVERT: B 916 ILE cc_start: 0.9449 (OUTLIER) cc_final: 0.9147 (tt) REVERT: B 1013 GLU cc_start: 0.7780 (mm-30) cc_final: 0.7402 (mm-30) REVERT: B 1018 GLN cc_start: 0.4536 (tp40) cc_final: 0.4080 (tp40) REVERT: C 151 MET cc_start: 0.3984 (mpp) cc_final: 0.3246 (ptp) REVERT: C 224 LEU cc_start: 0.8206 (mt) cc_final: 0.7898 (mt) REVERT: C 296 ASP cc_start: 0.8263 (m-30) cc_final: 0.7967 (m-30) REVERT: C 329 PHE cc_start: 0.4997 (m-80) cc_final: 0.4401 (m-10) REVERT: C 576 CYS cc_start: 0.6570 (OUTLIER) cc_final: 0.6203 (t) REVERT: C 884 MET cc_start: 0.8352 (tpp) cc_final: 0.8124 (tpp) outliers start: 65 outliers final: 37 residues processed: 223 average time/residue: 0.1526 time to fit residues: 58.1615 Evaluate side-chains 204 residues out of total 2779 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 42 poor density : 162 time to evaluate : 0.976 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 34 THR Chi-restraints excluded: chain A residue 54 LEU Chi-restraints excluded: chain A residue 116 ILE Chi-restraints excluded: chain A residue 172 VAL Chi-restraints excluded: chain A residue 197 TYR Chi-restraints excluded: chain A residue 215 THR Chi-restraints excluded: chain A residue 545 PHE Chi-restraints excluded: chain A residue 601 VAL Chi-restraints excluded: chain A residue 680 SER Chi-restraints excluded: chain A residue 738 TYR Chi-restraints excluded: chain A residue 749 LEU Chi-restraints excluded: chain A residue 833 CYS Chi-restraints excluded: chain A residue 976 ASP Chi-restraints excluded: chain A residue 1022 VAL Chi-restraints excluded: chain A residue 1052 SER Chi-restraints excluded: chain A residue 1105 SER Chi-restraints excluded: chain A residue 1111 VAL Chi-restraints excluded: chain B residue 35 SER Chi-restraints excluded: chain B residue 222 LEU Chi-restraints excluded: chain B residue 348 CYS Chi-restraints excluded: chain B residue 355 LEU Chi-restraints excluded: chain B residue 585 THR Chi-restraints excluded: chain B residue 628 VAL Chi-restraints excluded: chain B residue 705 THR Chi-restraints excluded: chain B residue 727 ASP Chi-restraints excluded: chain B residue 734 LEU Chi-restraints excluded: chain B residue 840 LEU Chi-restraints excluded: chain B residue 916 ILE Chi-restraints excluded: chain B residue 963 LEU Chi-restraints excluded: chain B residue 1022 VAL Chi-restraints excluded: chain B residue 1104 VAL Chi-restraints excluded: chain B residue 1111 VAL Chi-restraints excluded: chain C residue 124 VAL Chi-restraints excluded: chain C residue 497 VAL Chi-restraints excluded: chain C residue 576 CYS Chi-restraints excluded: chain C residue 708 VAL Chi-restraints excluded: chain C residue 731 CYS Chi-restraints excluded: chain C residue 741 PHE Chi-restraints excluded: chain C residue 868 TRP Chi-restraints excluded: chain C residue 963 LEU Chi-restraints excluded: chain C residue 1009 THR Chi-restraints excluded: chain C residue 1019 SER Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 318 random chunks: chunk 166 optimal weight: 2.9990 chunk 147 optimal weight: 40.0000 chunk 288 optimal weight: 0.7980 chunk 235 optimal weight: 5.9990 chunk 306 optimal weight: 0.9980 chunk 146 optimal weight: 0.7980 chunk 223 optimal weight: 10.0000 chunk 12 optimal weight: 6.9990 chunk 298 optimal weight: 3.9990 chunk 50 optimal weight: 3.9990 chunk 222 optimal weight: 9.9990 overall best weight: 1.9184 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 883 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 528 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 987 GLN ** B1088 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 599 GLN ** C 630 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C1065 HIS ** 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 = 0.4184 r_free = 0.4184 target = 0.115505 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 34)----------------| | r_work = 0.3648 r_free = 0.3648 target = 0.088845 restraints weight = 115055.395| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 29)----------------| | r_work = 0.3662 r_free = 0.3662 target = 0.088698 restraints weight = 78926.708| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 28)----------------| | r_work = 0.3657 r_free = 0.3657 target = 0.088855 restraints weight = 66523.107| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 24)----------------| | r_work = 0.3673 r_free = 0.3673 target = 0.089487 restraints weight = 59331.957| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 27)----------------| | r_work = 0.3671 r_free = 0.3671 target = 0.089415 restraints weight = 49859.621| |-----------------------------------------------------------------------------| r_work (final): 0.3633 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7418 moved from start: 0.4330 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.057 26709 Z= 0.135 Angle : 0.672 16.340 36490 Z= 0.333 Chirality : 0.046 0.234 4303 Planarity : 0.004 0.045 4569 Dihedral : 7.195 55.807 4953 Min Nonbonded Distance : 2.406 Molprobity Statistics. All-atom Clashscore : 11.49 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.31 % Favored : 94.69 % Rotamer: Outliers : 1.91 % Allowed : 11.84 % Favored : 86.25 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.77 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.03 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: -1.74 (0.14), residues: 3162 helix: 0.58 (0.20), residues: 679 sheet: -0.98 (0.20), residues: 662 loop : -1.98 (0.13), residues: 1821 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.006 0.000 ARG A 996 TYR 0.041 0.001 TYR B 197 PHE 0.032 0.002 PHE A 83 TRP 0.019 0.001 TRP B 868 HIS 0.005 0.001 HIS A1030 Details of bonding type rmsd covalent geometry : bond 0.00303 (26590) covalent geometry : angle 0.65555 (36178) SS BOND : bond 0.00374 ( 45) SS BOND : angle 1.83665 ( 90) hydrogen bonds : bond 0.04220 ( 939) hydrogen bonds : angle 5.93586 ( 2643) link_ALPHA1-3 : bond 0.01099 ( 6) link_ALPHA1-3 : angle 1.44142 ( 18) link_ALPHA1-6 : bond 0.01174 ( 1) link_ALPHA1-6 : angle 1.63671 ( 3) link_BETA1-4 : bond 0.00421 ( 33) link_BETA1-4 : angle 1.78536 ( 99) link_NAG-ASN : bond 0.00191 ( 34) link_NAG-ASN : angle 1.65422 ( 102) *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6324 Ramachandran restraints generated. 3162 Oldfield, 0 Emsley, 3162 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6324 Ramachandran restraints generated. 3162 Oldfield, 0 Emsley, 3162 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 244 residues out of total 2779 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 53 poor density : 191 time to evaluate : 0.820 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 166 ASP cc_start: 0.8828 (m-30) cc_final: 0.8493 (p0) REVERT: A 417 MET cc_start: 0.1909 (tpt) cc_final: 0.1172 (mpp) REVERT: A 713 MET cc_start: 0.7926 (tpp) cc_final: 0.7269 (tpt) REVERT: A 738 TYR cc_start: 0.5935 (OUTLIER) cc_final: 0.5376 (m-80) REVERT: A 937 ASN cc_start: 0.8452 (t0) cc_final: 0.8203 (m-40) REVERT: A 947 GLN cc_start: 0.8023 (tp40) cc_final: 0.7720 (tp-100) REVERT: B 37 MET cc_start: 0.8142 (mmp) cc_final: 0.7737 (mmp) REVERT: B 107 MET cc_start: 0.3490 (mmt) cc_final: 0.3289 (mmt) REVERT: B 515 LEU cc_start: 0.7053 (tp) cc_final: 0.6851 (pp) REVERT: B 916 ILE cc_start: 0.9450 (tp) cc_final: 0.9144 (tt) REVERT: B 970 GLU cc_start: 0.7089 (OUTLIER) cc_final: 0.6832 (pm20) REVERT: B 1018 GLN cc_start: 0.4564 (tp40) cc_final: 0.3802 (tp-100) REVERT: C 217 LYS cc_start: 0.8936 (OUTLIER) cc_final: 0.8111 (mtmm) REVERT: C 224 LEU cc_start: 0.8186 (mt) cc_final: 0.7746 (mt) REVERT: C 296 ASP cc_start: 0.8198 (m-30) cc_final: 0.7912 (m-30) REVERT: C 329 PHE cc_start: 0.4829 (m-80) cc_final: 0.4048 (m-10) REVERT: C 347 ASN cc_start: 0.8443 (m-40) cc_final: 0.7699 (p0) REVERT: C 576 CYS cc_start: 0.6140 (OUTLIER) cc_final: 0.5813 (t) REVERT: C 722 MET cc_start: 0.8143 (tpp) cc_final: 0.7801 (tpp) REVERT: C 884 MET cc_start: 0.8430 (tpp) cc_final: 0.8185 (tpp) REVERT: C 936 GLN cc_start: 0.8635 (mm110) cc_final: 0.8222 (mm-40) REVERT: C 1013 GLU cc_start: 0.8691 (tm-30) cc_final: 0.8426 (tm-30) outliers start: 53 outliers final: 34 residues processed: 227 average time/residue: 0.1493 time to fit residues: 57.1059 Evaluate side-chains 203 residues out of total 2779 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 38 poor density : 165 time to evaluate : 0.874 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 34 THR Chi-restraints excluded: chain A residue 51 THR Chi-restraints excluded: chain A residue 54 LEU Chi-restraints excluded: chain A residue 116 ILE Chi-restraints excluded: chain A residue 172 VAL Chi-restraints excluded: chain A residue 194 LEU Chi-restraints excluded: chain A residue 601 VAL Chi-restraints excluded: chain A residue 680 SER Chi-restraints excluded: chain A residue 738 TYR Chi-restraints excluded: chain A residue 833 CYS Chi-restraints excluded: chain A residue 976 ASP Chi-restraints excluded: chain A residue 1022 VAL Chi-restraints excluded: chain A residue 1052 SER Chi-restraints excluded: chain B residue 35 SER Chi-restraints excluded: chain B residue 92 THR Chi-restraints excluded: chain B residue 160 THR Chi-restraints excluded: chain B residue 222 LEU Chi-restraints excluded: chain B residue 348 CYS Chi-restraints excluded: chain B residue 355 LEU Chi-restraints excluded: chain B residue 628 VAL Chi-restraints excluded: chain B residue 705 THR Chi-restraints excluded: chain B residue 734 LEU Chi-restraints excluded: chain B residue 752 ILE Chi-restraints excluded: chain B residue 840 LEU Chi-restraints excluded: chain B residue 963 LEU Chi-restraints excluded: chain B residue 970 GLU Chi-restraints excluded: chain B residue 1022 VAL Chi-restraints excluded: chain B residue 1104 VAL Chi-restraints excluded: chain C residue 124 VAL Chi-restraints excluded: chain C residue 217 LYS Chi-restraints excluded: chain C residue 417 MET Chi-restraints excluded: chain C residue 497 VAL Chi-restraints excluded: chain C residue 576 CYS Chi-restraints excluded: chain C residue 708 VAL Chi-restraints excluded: chain C residue 731 CYS Chi-restraints excluded: chain C residue 868 TRP Chi-restraints excluded: chain C residue 963 LEU Chi-restraints excluded: chain C residue 1059 THR Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 318 random chunks: chunk 267 optimal weight: 6.9990 chunk 127 optimal weight: 20.0000 chunk 16 optimal weight: 9.9990 chunk 133 optimal weight: 10.0000 chunk 283 optimal weight: 4.9990 chunk 167 optimal weight: 7.9990 chunk 122 optimal weight: 9.9990 chunk 198 optimal weight: 9.9990 chunk 224 optimal weight: 2.9990 chunk 62 optimal weight: 9.9990 chunk 125 optimal weight: 0.9990 overall best weight: 4.7990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 158 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 883 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 112 GLN B 149 HIS ** B 528 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 987 GLN ** C 630 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C1065 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4140 r_free = 0.4140 target = 0.113044 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 40)----------------| | r_work = 0.3593 r_free = 0.3593 target = 0.086346 restraints weight = 116611.738| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 26)----------------| | r_work = 0.3597 r_free = 0.3597 target = 0.086178 restraints weight = 85700.140| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 25)----------------| | r_work = 0.3596 r_free = 0.3596 target = 0.086264 restraints weight = 68817.654| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 24)----------------| | r_work = 0.3603 r_free = 0.3603 target = 0.086551 restraints weight = 65969.036| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 27)----------------| | r_work = 0.3606 r_free = 0.3606 target = 0.086676 restraints weight = 56688.803| |-----------------------------------------------------------------------------| r_work (final): 0.3567 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7511 moved from start: 0.4710 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.084 26709 Z= 0.242 Angle : 0.761 15.201 36490 Z= 0.379 Chirality : 0.048 0.351 4303 Planarity : 0.005 0.048 4569 Dihedral : 7.304 58.596 4953 Min Nonbonded Distance : 2.389 Molprobity Statistics. All-atom Clashscore : 15.36 Ramachandran Plot: Outliers : 0.00 % Allowed : 7.62 % Favored : 92.38 % Rotamer: Outliers : 2.37 % Allowed : 12.70 % Favored : 84.92 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.77 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.03 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: -1.95 (0.14), residues: 3162 helix: 0.33 (0.20), residues: 686 sheet: -1.17 (0.19), residues: 657 loop : -2.07 (0.13), residues: 1819 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.023 0.001 ARG A 306 TYR 0.041 0.002 TYR B 197 PHE 0.033 0.002 PHE A 83 TRP 0.017 0.002 TRP B 868 HIS 0.006 0.001 HIS B 149 Details of bonding type rmsd covalent geometry : bond 0.00537 (26590) covalent geometry : angle 0.74201 (36178) SS BOND : bond 0.00513 ( 45) SS BOND : angle 1.99002 ( 90) hydrogen bonds : bond 0.04612 ( 939) hydrogen bonds : angle 6.15080 ( 2643) link_ALPHA1-3 : bond 0.01140 ( 6) link_ALPHA1-3 : angle 1.54935 ( 18) link_ALPHA1-6 : bond 0.01478 ( 1) link_ALPHA1-6 : angle 1.73454 ( 3) link_BETA1-4 : bond 0.00402 ( 33) link_BETA1-4 : angle 1.96857 ( 99) link_NAG-ASN : bond 0.00400 ( 34) link_NAG-ASN : angle 1.99314 ( 102) *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6324 Ramachandran restraints generated. 3162 Oldfield, 0 Emsley, 3162 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6324 Ramachandran restraints generated. 3162 Oldfield, 0 Emsley, 3162 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 228 residues out of total 2779 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 66 poor density : 162 time to evaluate : 0.968 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 166 ASP cc_start: 0.8749 (m-30) cc_final: 0.8334 (p0) REVERT: A 197 TYR cc_start: 0.8240 (OUTLIER) cc_final: 0.7643 (m-80) REVERT: A 417 MET cc_start: 0.2156 (tpt) cc_final: 0.1464 (mpp) REVERT: A 738 TYR cc_start: 0.6254 (OUTLIER) cc_final: 0.5903 (m-80) REVERT: A 770 MET cc_start: 0.7895 (mmp) cc_final: 0.7614 (mmm) REVERT: B 107 MET cc_start: 0.3513 (mmt) cc_final: 0.3222 (mmt) REVERT: B 916 ILE cc_start: 0.9511 (tp) cc_final: 0.9214 (tt) REVERT: B 1011 MET cc_start: 0.8807 (tpp) cc_final: 0.7986 (mpp) REVERT: B 1013 GLU cc_start: 0.7698 (mm-30) cc_final: 0.7318 (mm-30) REVERT: B 1018 GLN cc_start: 0.4587 (tp40) cc_final: 0.3785 (tp-100) REVERT: C 151 MET cc_start: 0.4982 (mpp) cc_final: 0.4432 (ptp) REVERT: C 217 LYS cc_start: 0.8935 (OUTLIER) cc_final: 0.8063 (mtmm) REVERT: C 296 ASP cc_start: 0.8223 (m-30) cc_final: 0.7894 (m-30) REVERT: C 329 PHE cc_start: 0.4568 (m-80) cc_final: 0.4086 (m-10) REVERT: C 347 ASN cc_start: 0.8509 (m-40) cc_final: 0.7783 (p0) REVERT: C 576 CYS cc_start: 0.6604 (OUTLIER) cc_final: 0.6268 (t) REVERT: C 884 MET cc_start: 0.8398 (tpp) cc_final: 0.8172 (tpp) outliers start: 66 outliers final: 47 residues processed: 209 average time/residue: 0.1422 time to fit residues: 50.9364 Evaluate side-chains 201 residues out of total 2779 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 51 poor density : 150 time to evaluate : 1.030 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 25 VAL Chi-restraints excluded: chain A residue 34 THR Chi-restraints excluded: chain A residue 51 THR Chi-restraints excluded: chain A residue 54 LEU Chi-restraints excluded: chain A residue 116 ILE Chi-restraints excluded: chain A residue 172 VAL Chi-restraints excluded: chain A residue 182 LEU Chi-restraints excluded: chain A residue 194 LEU Chi-restraints excluded: chain A residue 197 TYR Chi-restraints excluded: chain A residue 585 THR Chi-restraints excluded: chain A residue 601 VAL Chi-restraints excluded: chain A residue 680 SER Chi-restraints excluded: chain A residue 738 TYR Chi-restraints excluded: chain A residue 833 CYS Chi-restraints excluded: chain A residue 870 PHE Chi-restraints excluded: chain A residue 891 ILE Chi-restraints excluded: chain A residue 976 ASP Chi-restraints excluded: chain A residue 1022 VAL Chi-restraints excluded: chain A residue 1052 SER Chi-restraints excluded: chain A residue 1057 PHE Chi-restraints excluded: chain A residue 1076 VAL Chi-restraints excluded: chain A residue 1085 PHE Chi-restraints excluded: chain A residue 1105 SER Chi-restraints excluded: chain B residue 35 SER Chi-restraints excluded: chain B residue 92 THR Chi-restraints excluded: chain B residue 160 THR Chi-restraints excluded: chain B residue 204 ASP Chi-restraints excluded: chain B residue 222 LEU Chi-restraints excluded: chain B residue 348 CYS Chi-restraints excluded: chain B residue 355 LEU Chi-restraints excluded: chain B residue 628 VAL Chi-restraints excluded: chain B residue 705 THR Chi-restraints excluded: chain B residue 734 LEU Chi-restraints excluded: chain B residue 752 ILE Chi-restraints excluded: chain B residue 963 LEU Chi-restraints excluded: chain B residue 1022 VAL Chi-restraints excluded: chain B residue 1104 VAL Chi-restraints excluded: chain C residue 124 VAL Chi-restraints excluded: chain C residue 217 LYS Chi-restraints excluded: chain C residue 231 PHE Chi-restraints excluded: chain C residue 497 VAL Chi-restraints excluded: chain C residue 509 THR Chi-restraints excluded: chain C residue 576 CYS Chi-restraints excluded: chain C residue 708 VAL Chi-restraints excluded: chain C residue 709 MET Chi-restraints excluded: chain C residue 731 CYS Chi-restraints excluded: chain C residue 741 PHE Chi-restraints excluded: chain C residue 868 TRP Chi-restraints excluded: chain C residue 963 LEU Chi-restraints excluded: chain C residue 1009 THR Chi-restraints excluded: chain C residue 1059 THR Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 318 random chunks: chunk 312 optimal weight: 6.9990 chunk 38 optimal weight: 7.9990 chunk 59 optimal weight: 7.9990 chunk 145 optimal weight: 20.0000 chunk 301 optimal weight: 0.8980 chunk 216 optimal weight: 6.9990 chunk 28 optimal weight: 6.9990 chunk 71 optimal weight: 4.9990 chunk 316 optimal weight: 9.9990 chunk 119 optimal weight: 2.9990 chunk 53 optimal weight: 7.9990 overall best weight: 4.5788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 158 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 883 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 528 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 987 GLN ** C 630 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 641 HIS ** C1065 HIS ** 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 = 0.4140 r_free = 0.4140 target = 0.113005 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 36)----------------| | r_work = 0.3584 r_free = 0.3584 target = 0.085891 restraints weight = 117975.588| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 37)----------------| | r_work = 0.3602 r_free = 0.3602 target = 0.086426 restraints weight = 84811.200| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 29)----------------| | r_work = 0.3591 r_free = 0.3591 target = 0.086054 restraints weight = 70260.118| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 24)----------------| | r_work = 0.3604 r_free = 0.3604 target = 0.086516 restraints weight = 68157.775| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 24)----------------| | r_work = 0.3601 r_free = 0.3601 target = 0.086448 restraints weight = 64895.397| |-----------------------------------------------------------------------------| r_work (final): 0.3560 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7536 moved from start: 0.4930 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.073 26709 Z= 0.224 Angle : 0.751 15.742 36490 Z= 0.372 Chirality : 0.047 0.250 4303 Planarity : 0.005 0.043 4569 Dihedral : 7.233 58.035 4953 Min Nonbonded Distance : 2.387 Molprobity Statistics. All-atom Clashscore : 14.62 Ramachandran Plot: Outliers : 0.00 % Allowed : 7.21 % Favored : 92.79 % Rotamer: Outliers : 2.52 % Allowed : 13.24 % Favored : 84.24 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.77 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.03 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: -2.03 (0.14), residues: 3162 helix: 0.29 (0.19), residues: 685 sheet: -1.23 (0.20), residues: 653 loop : -2.12 (0.13), residues: 1824 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.007 0.001 ARG A 306 TYR 0.047 0.002 TYR B 197 PHE 0.035 0.002 PHE B 179 TRP 0.015 0.002 TRP B 423 HIS 0.005 0.001 HIS A1030 Details of bonding type rmsd covalent geometry : bond 0.00499 (26590) covalent geometry : angle 0.73393 (36178) SS BOND : bond 0.00475 ( 45) SS BOND : angle 1.90379 ( 90) hydrogen bonds : bond 0.04537 ( 939) hydrogen bonds : angle 6.12354 ( 2643) link_ALPHA1-3 : bond 0.00994 ( 6) link_ALPHA1-3 : angle 1.51044 ( 18) link_ALPHA1-6 : bond 0.01290 ( 1) link_ALPHA1-6 : angle 1.53210 ( 3) link_BETA1-4 : bond 0.00415 ( 33) link_BETA1-4 : angle 1.88555 ( 99) link_NAG-ASN : bond 0.00310 ( 34) link_NAG-ASN : angle 1.93659 ( 102) *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6324 Ramachandran restraints generated. 3162 Oldfield, 0 Emsley, 3162 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6324 Ramachandran restraints generated. 3162 Oldfield, 0 Emsley, 3162 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 224 residues out of total 2779 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 70 poor density : 154 time to evaluate : 0.937 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 151 MET cc_start: 0.5956 (ptm) cc_final: 0.5423 (tmm) REVERT: A 166 ASP cc_start: 0.8783 (m-30) cc_final: 0.8337 (p0) REVERT: A 197 TYR cc_start: 0.8337 (OUTLIER) cc_final: 0.7716 (m-80) REVERT: A 417 MET cc_start: 0.2204 (tpt) cc_final: 0.1602 (pmm) REVERT: A 545 PHE cc_start: 0.4183 (OUTLIER) cc_final: 0.3537 (m-10) REVERT: A 713 MET cc_start: 0.8371 (tpp) cc_final: 0.8042 (tpt) REVERT: A 738 TYR cc_start: 0.6560 (OUTLIER) cc_final: 0.5790 (m-10) REVERT: A 770 MET cc_start: 0.7983 (mmp) cc_final: 0.7707 (mmm) REVERT: A 937 ASN cc_start: 0.8653 (m-40) cc_final: 0.7998 (m-40) REVERT: A 984 GLN cc_start: 0.8340 (tm-30) cc_final: 0.7734 (tm-30) REVERT: B 107 MET cc_start: 0.3843 (mmt) cc_final: 0.3505 (mmt) REVERT: B 916 ILE cc_start: 0.9553 (tp) cc_final: 0.9217 (tt) REVERT: B 1011 MET cc_start: 0.8832 (tpp) cc_final: 0.7827 (mpp) REVERT: B 1013 GLU cc_start: 0.7748 (mm-30) cc_final: 0.7319 (mm-30) REVERT: B 1018 GLN cc_start: 0.4484 (tp40) cc_final: 0.3706 (tp-100) REVERT: C 151 MET cc_start: 0.5003 (mpp) cc_final: 0.4272 (ptp) REVERT: C 217 LYS cc_start: 0.9013 (OUTLIER) cc_final: 0.8141 (mtmm) REVERT: C 296 ASP cc_start: 0.8353 (m-30) cc_final: 0.8046 (m-30) REVERT: C 329 PHE cc_start: 0.4734 (m-80) cc_final: 0.3987 (m-10) REVERT: C 347 ASN cc_start: 0.8549 (m-40) cc_final: 0.7845 (p0) REVERT: C 576 CYS cc_start: 0.6566 (OUTLIER) cc_final: 0.6216 (t) REVERT: C 884 MET cc_start: 0.8608 (tpp) cc_final: 0.8381 (tpp) outliers start: 70 outliers final: 51 residues processed: 204 average time/residue: 0.1426 time to fit residues: 49.6560 Evaluate side-chains 210 residues out of total 2779 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 56 poor density : 154 time to evaluate : 0.850 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 34 THR Chi-restraints excluded: chain A residue 51 THR Chi-restraints excluded: chain A residue 54 LEU Chi-restraints excluded: chain A residue 116 ILE Chi-restraints excluded: chain A residue 172 VAL Chi-restraints excluded: chain A residue 182 LEU Chi-restraints excluded: chain A residue 194 LEU Chi-restraints excluded: chain A residue 197 TYR Chi-restraints excluded: chain A residue 302 THR Chi-restraints excluded: chain A residue 519 LEU Chi-restraints excluded: chain A residue 545 PHE Chi-restraints excluded: chain A residue 585 THR Chi-restraints excluded: chain A residue 601 VAL Chi-restraints excluded: chain A residue 680 SER Chi-restraints excluded: chain A residue 738 TYR Chi-restraints excluded: chain A residue 749 LEU Chi-restraints excluded: chain A residue 833 CYS Chi-restraints excluded: chain A residue 870 PHE Chi-restraints excluded: chain A residue 891 ILE Chi-restraints excluded: chain A residue 976 ASP Chi-restraints excluded: chain A residue 1022 VAL Chi-restraints excluded: chain A residue 1052 SER Chi-restraints excluded: chain A residue 1057 PHE Chi-restraints excluded: chain A residue 1076 VAL Chi-restraints excluded: chain A residue 1105 SER Chi-restraints excluded: chain B residue 35 SER Chi-restraints excluded: chain B residue 92 THR Chi-restraints excluded: chain B residue 160 THR Chi-restraints excluded: chain B residue 222 LEU Chi-restraints excluded: chain B residue 348 CYS Chi-restraints excluded: chain B residue 355 LEU Chi-restraints excluded: chain B residue 585 THR Chi-restraints excluded: chain B residue 628 VAL Chi-restraints excluded: chain B residue 705 THR Chi-restraints excluded: chain B residue 734 LEU Chi-restraints excluded: chain B residue 752 ILE Chi-restraints excluded: chain B residue 840 LEU Chi-restraints excluded: chain B residue 963 LEU Chi-restraints excluded: chain B residue 1022 VAL Chi-restraints excluded: chain B residue 1104 VAL Chi-restraints excluded: chain C residue 124 VAL Chi-restraints excluded: chain C residue 217 LYS Chi-restraints excluded: chain C residue 222 LEU Chi-restraints excluded: chain C residue 497 VAL Chi-restraints excluded: chain C residue 509 THR Chi-restraints excluded: chain C residue 576 CYS Chi-restraints excluded: chain C residue 708 VAL Chi-restraints excluded: chain C residue 709 MET Chi-restraints excluded: chain C residue 741 PHE Chi-restraints excluded: chain C residue 868 TRP Chi-restraints excluded: chain C residue 963 LEU Chi-restraints excluded: chain C residue 1000 ILE Chi-restraints excluded: chain C residue 1009 THR Chi-restraints excluded: chain C residue 1019 SER Chi-restraints excluded: chain C residue 1059 THR Chi-restraints excluded: chain C residue 1098 THR Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 318 random chunks: chunk 202 optimal weight: 8.9990 chunk 227 optimal weight: 4.9990 chunk 277 optimal weight: 2.9990 chunk 136 optimal weight: 5.9990 chunk 226 optimal weight: 5.9990 chunk 112 optimal weight: 0.0050 chunk 216 optimal weight: 7.9990 chunk 160 optimal weight: 0.7980 chunk 178 optimal weight: 0.7980 chunk 46 optimal weight: 6.9990 chunk 164 optimal weight: 5.9990 overall best weight: 1.9198 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 147 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 883 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 528 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 987 GLN ** B1088 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 630 GLN ** C1065 HIS ** 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 = 0.4165 r_free = 0.4165 target = 0.114382 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 38)----------------| | r_work = 0.3610 r_free = 0.3610 target = 0.087004 restraints weight = 115487.899| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 31)----------------| | r_work = 0.3625 r_free = 0.3625 target = 0.087160 restraints weight = 85011.063| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 30)----------------| | r_work = 0.3639 r_free = 0.3639 target = 0.088104 restraints weight = 62067.496| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 24)----------------| | r_work = 0.3647 r_free = 0.3647 target = 0.088401 restraints weight = 51277.950| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 27)----------------| | r_work = 0.3649 r_free = 0.3649 target = 0.088454 restraints weight = 45099.270| |-----------------------------------------------------------------------------| r_work (final): 0.3609 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7451 moved from start: 0.5019 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.062 26709 Z= 0.133 Angle : 0.675 15.919 36490 Z= 0.332 Chirality : 0.045 0.222 4303 Planarity : 0.004 0.041 4569 Dihedral : 6.725 54.844 4953 Min Nonbonded Distance : 2.404 Molprobity Statistics. All-atom Clashscore : 11.90 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.48 % Favored : 93.52 % Rotamer: Outliers : 1.94 % Allowed : 13.78 % Favored : 84.27 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.77 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.13 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: -1.74 (0.14), residues: 3162 helix: 0.73 (0.20), residues: 685 sheet: -1.03 (0.19), residues: 657 loop : -2.03 (0.13), residues: 1820 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.009 0.000 ARG B 761 TYR 0.047 0.001 TYR B 197 PHE 0.029 0.002 PHE A 83 TRP 0.016 0.001 TRP B 423 HIS 0.004 0.001 HIS B 181 Details of bonding type rmsd covalent geometry : bond 0.00298 (26590) covalent geometry : angle 0.65910 (36178) SS BOND : bond 0.00368 ( 45) SS BOND : angle 1.79480 ( 90) hydrogen bonds : bond 0.03998 ( 939) hydrogen bonds : angle 5.77517 ( 2643) link_ALPHA1-3 : bond 0.01079 ( 6) link_ALPHA1-3 : angle 1.41792 ( 18) link_ALPHA1-6 : bond 0.01141 ( 1) link_ALPHA1-6 : angle 1.47504 ( 3) link_BETA1-4 : bond 0.00401 ( 33) link_BETA1-4 : angle 1.72341 ( 99) link_NAG-ASN : bond 0.00133 ( 34) link_NAG-ASN : angle 1.64863 ( 102) *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6324 Ramachandran restraints generated. 3162 Oldfield, 0 Emsley, 3162 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6324 Ramachandran restraints generated. 3162 Oldfield, 0 Emsley, 3162 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 228 residues out of total 2779 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 54 poor density : 174 time to evaluate : 0.875 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 166 ASP cc_start: 0.8835 (m-30) cc_final: 0.8456 (p0) REVERT: A 417 MET cc_start: 0.2028 (tpt) cc_final: 0.1541 (mpp) REVERT: A 545 PHE cc_start: 0.4084 (OUTLIER) cc_final: 0.3289 (m-10) REVERT: A 713 MET cc_start: 0.8237 (tpp) cc_final: 0.7927 (tpt) REVERT: A 738 TYR cc_start: 0.5972 (OUTLIER) cc_final: 0.5088 (m-80) REVERT: A 770 MET cc_start: 0.7811 (mmp) cc_final: 0.7511 (mmm) REVERT: A 937 ASN cc_start: 0.8448 (m-40) cc_final: 0.7713 (m-40) REVERT: B 179 PHE cc_start: 0.7056 (OUTLIER) cc_final: 0.6521 (t80) REVERT: B 916 ILE cc_start: 0.9533 (tp) cc_final: 0.9193 (tt) REVERT: C 151 MET cc_start: 0.5282 (mpp) cc_final: 0.4541 (ptp) REVERT: C 217 LYS cc_start: 0.8977 (OUTLIER) cc_final: 0.8139 (mtmm) REVERT: C 224 LEU cc_start: 0.8250 (mt) cc_final: 0.8032 (tp) REVERT: C 296 ASP cc_start: 0.8130 (m-30) cc_final: 0.7806 (m-30) REVERT: C 329 PHE cc_start: 0.4776 (m-80) cc_final: 0.4024 (m-10) REVERT: C 347 ASN cc_start: 0.8399 (m-40) cc_final: 0.7691 (p0) REVERT: C 497 VAL cc_start: -0.1386 (OUTLIER) cc_final: -0.1950 (p) REVERT: C 576 CYS cc_start: 0.6257 (OUTLIER) cc_final: 0.5838 (t) REVERT: C 884 MET cc_start: 0.8420 (tpp) cc_final: 0.8150 (tpp) REVERT: C 936 GLN cc_start: 0.8689 (mm110) cc_final: 0.8301 (mm-40) outliers start: 54 outliers final: 34 residues processed: 211 average time/residue: 0.1392 time to fit residues: 50.1955 Evaluate side-chains 204 residues out of total 2779 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 40 poor density : 164 time to evaluate : 0.952 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 34 THR Chi-restraints excluded: chain A residue 51 THR Chi-restraints excluded: chain A residue 172 VAL Chi-restraints excluded: chain A residue 194 LEU Chi-restraints excluded: chain A residue 377 LEU Chi-restraints excluded: chain A residue 519 LEU Chi-restraints excluded: chain A residue 545 PHE Chi-restraints excluded: chain A residue 585 THR Chi-restraints excluded: chain A residue 601 VAL Chi-restraints excluded: chain A residue 680 SER Chi-restraints excluded: chain A residue 738 TYR Chi-restraints excluded: chain A residue 833 CYS Chi-restraints excluded: chain A residue 976 ASP Chi-restraints excluded: chain A residue 1022 VAL Chi-restraints excluded: chain A residue 1052 SER Chi-restraints excluded: chain A residue 1076 VAL Chi-restraints excluded: chain A residue 1105 SER Chi-restraints excluded: chain B residue 179 PHE Chi-restraints excluded: chain B residue 222 LEU Chi-restraints excluded: chain B residue 348 CYS Chi-restraints excluded: chain B residue 355 LEU Chi-restraints excluded: chain B residue 628 VAL Chi-restraints excluded: chain B residue 705 THR Chi-restraints excluded: chain B residue 734 LEU Chi-restraints excluded: chain B residue 752 ILE Chi-restraints excluded: chain B residue 840 LEU Chi-restraints excluded: chain B residue 945 VAL Chi-restraints excluded: chain B residue 963 LEU Chi-restraints excluded: chain B residue 1022 VAL Chi-restraints excluded: chain B residue 1104 VAL Chi-restraints excluded: chain C residue 124 VAL Chi-restraints excluded: chain C residue 217 LYS Chi-restraints excluded: chain C residue 497 VAL Chi-restraints excluded: chain C residue 509 THR Chi-restraints excluded: chain C residue 576 CYS Chi-restraints excluded: chain C residue 708 VAL Chi-restraints excluded: chain C residue 709 MET Chi-restraints excluded: chain C residue 868 TRP Chi-restraints excluded: chain C residue 963 LEU Chi-restraints excluded: chain C residue 1059 THR Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 318 random chunks: chunk 290 optimal weight: 9.9990 chunk 268 optimal weight: 9.9990 chunk 104 optimal weight: 0.5980 chunk 134 optimal weight: 9.9990 chunk 0 optimal weight: 30.0000 chunk 239 optimal weight: 6.9990 chunk 157 optimal weight: 10.0000 chunk 68 optimal weight: 5.9990 chunk 293 optimal weight: 10.0000 chunk 266 optimal weight: 0.7980 chunk 240 optimal weight: 3.9990 overall best weight: 3.6786 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 721 ASN ** A 883 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 528 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 987 GLN ** C1065 HIS ** 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 = 0.4142 r_free = 0.4142 target = 0.113067 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 34)----------------| | r_work = 0.3588 r_free = 0.3588 target = 0.086016 restraints weight = 116103.369| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 33)----------------| | r_work = 0.3609 r_free = 0.3609 target = 0.086446 restraints weight = 81264.366| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 28)----------------| | r_work = 0.3607 r_free = 0.3607 target = 0.086684 restraints weight = 61034.246| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 24)----------------| | r_work = 0.3617 r_free = 0.3617 target = 0.087037 restraints weight = 56744.044| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 29)----------------| | r_work = 0.3619 r_free = 0.3619 target = 0.087111 restraints weight = 49041.729| |-----------------------------------------------------------------------------| r_work (final): 0.3578 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7502 moved from start: 0.5204 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.076 26709 Z= 0.194 Angle : 0.724 15.767 36490 Z= 0.358 Chirality : 0.046 0.228 4303 Planarity : 0.004 0.042 4569 Dihedral : 6.765 49.159 4953 Min Nonbonded Distance : 2.410 Molprobity Statistics. All-atom Clashscore : 13.50 Ramachandran Plot: Outliers : 0.00 % Allowed : 7.18 % Favored : 92.82 % Rotamer: Outliers : 1.80 % Allowed : 14.21 % Favored : 83.99 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.77 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.13 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: -1.85 (0.14), residues: 3162 helix: 0.55 (0.20), residues: 687 sheet: -1.09 (0.19), residues: 654 loop : -2.08 (0.13), residues: 1821 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.006 0.001 ARG B 761 TYR 0.050 0.002 TYR B 197 PHE 0.037 0.002 PHE B 179 TRP 0.014 0.002 TRP B 423 HIS 0.008 0.001 HIS A1065 Details of bonding type rmsd covalent geometry : bond 0.00436 (26590) covalent geometry : angle 0.70680 (36178) SS BOND : bond 0.00452 ( 45) SS BOND : angle 2.00453 ( 90) hydrogen bonds : bond 0.04310 ( 939) hydrogen bonds : angle 5.89736 ( 2643) link_ALPHA1-3 : bond 0.00979 ( 6) link_ALPHA1-3 : angle 1.46231 ( 18) link_ALPHA1-6 : bond 0.01196 ( 1) link_ALPHA1-6 : angle 1.42972 ( 3) link_BETA1-4 : bond 0.00403 ( 33) link_BETA1-4 : angle 1.81529 ( 99) link_NAG-ASN : bond 0.00272 ( 34) link_NAG-ASN : angle 1.79609 ( 102) ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6324 Ramachandran restraints generated. 3162 Oldfield, 0 Emsley, 3162 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6324 Ramachandran restraints generated. 3162 Oldfield, 0 Emsley, 3162 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 213 residues out of total 2779 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 50 poor density : 163 time to evaluate : 0.903 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 166 ASP cc_start: 0.8792 (m-30) cc_final: 0.8401 (p0) REVERT: A 417 MET cc_start: 0.2051 (tpt) cc_final: 0.1624 (pmm) REVERT: A 545 PHE cc_start: 0.4176 (OUTLIER) cc_final: 0.3410 (m-10) REVERT: A 713 MET cc_start: 0.8363 (tpp) cc_final: 0.7994 (tpt) REVERT: A 738 TYR cc_start: 0.6279 (OUTLIER) cc_final: 0.5549 (m-80) REVERT: A 770 MET cc_start: 0.7813 (mmp) cc_final: 0.7520 (mmm) REVERT: A 937 ASN cc_start: 0.8530 (m-40) cc_final: 0.7743 (m-40) REVERT: A 984 GLN cc_start: 0.8285 (tm-30) cc_final: 0.7682 (tm-30) REVERT: B 179 PHE cc_start: 0.7172 (OUTLIER) cc_final: 0.6606 (t80) REVERT: B 916 ILE cc_start: 0.9540 (tp) cc_final: 0.9206 (tt) REVERT: B 1013 GLU cc_start: 0.7641 (mm-30) cc_final: 0.7319 (mm-30) REVERT: C 151 MET cc_start: 0.5412 (mpp) cc_final: 0.4770 (ptp) REVERT: C 217 LYS cc_start: 0.8994 (OUTLIER) cc_final: 0.8143 (mtmm) REVERT: C 224 LEU cc_start: 0.8354 (mt) cc_final: 0.8072 (tp) REVERT: C 296 ASP cc_start: 0.8215 (m-30) cc_final: 0.7869 (m-30) REVERT: C 329 PHE cc_start: 0.4812 (m-80) cc_final: 0.4151 (m-10) REVERT: C 497 VAL cc_start: -0.1484 (OUTLIER) cc_final: -0.1979 (p) REVERT: C 576 CYS cc_start: 0.6421 (OUTLIER) cc_final: 0.5995 (t) REVERT: C 884 MET cc_start: 0.8441 (tpp) cc_final: 0.8195 (tpp) outliers start: 50 outliers final: 37 residues processed: 200 average time/residue: 0.1447 time to fit residues: 50.2702 Evaluate side-chains 199 residues out of total 2779 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 43 poor density : 156 time to evaluate : 0.868 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 34 THR Chi-restraints excluded: chain A residue 51 THR Chi-restraints excluded: chain A residue 172 VAL Chi-restraints excluded: chain A residue 194 LEU Chi-restraints excluded: chain A residue 545 PHE Chi-restraints excluded: chain A residue 585 THR Chi-restraints excluded: chain A residue 601 VAL Chi-restraints excluded: chain A residue 738 TYR Chi-restraints excluded: chain A residue 833 CYS Chi-restraints excluded: chain A residue 976 ASP Chi-restraints excluded: chain A residue 1022 VAL Chi-restraints excluded: chain A residue 1052 SER Chi-restraints excluded: chain A residue 1076 VAL Chi-restraints excluded: chain A residue 1105 SER Chi-restraints excluded: chain B residue 35 SER Chi-restraints excluded: chain B residue 179 PHE Chi-restraints excluded: chain B residue 222 LEU Chi-restraints excluded: chain B residue 348 CYS Chi-restraints excluded: chain B residue 355 LEU Chi-restraints excluded: chain B residue 585 THR Chi-restraints excluded: chain B residue 628 VAL Chi-restraints excluded: chain B residue 704 ILE Chi-restraints excluded: chain B residue 705 THR Chi-restraints excluded: chain B residue 734 LEU Chi-restraints excluded: chain B residue 752 ILE Chi-restraints excluded: chain B residue 840 LEU Chi-restraints excluded: chain B residue 945 VAL Chi-restraints excluded: chain B residue 963 LEU Chi-restraints excluded: chain B residue 1022 VAL Chi-restraints excluded: chain B residue 1104 VAL Chi-restraints excluded: chain C residue 124 VAL Chi-restraints excluded: chain C residue 217 LYS Chi-restraints excluded: chain C residue 231 PHE Chi-restraints excluded: chain C residue 385 ASP Chi-restraints excluded: chain C residue 497 VAL Chi-restraints excluded: chain C residue 509 THR Chi-restraints excluded: chain C residue 576 CYS Chi-restraints excluded: chain C residue 708 VAL Chi-restraints excluded: chain C residue 709 MET Chi-restraints excluded: chain C residue 868 TRP Chi-restraints excluded: chain C residue 963 LEU Chi-restraints excluded: chain C residue 1000 ILE Chi-restraints excluded: chain C residue 1059 THR Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 318 random chunks: chunk 226 optimal weight: 5.9990 chunk 21 optimal weight: 2.9990 chunk 118 optimal weight: 8.9990 chunk 19 optimal weight: 8.9990 chunk 71 optimal weight: 5.9990 chunk 166 optimal weight: 2.9990 chunk 153 optimal weight: 6.9990 chunk 191 optimal weight: 4.9990 chunk 222 optimal weight: 6.9990 chunk 14 optimal weight: 6.9990 chunk 292 optimal weight: 0.9990 overall best weight: 3.5990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 147 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 158 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 883 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 149 HIS ** B 528 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 987 GLN ** C1065 HIS ** 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 = 0.4144 r_free = 0.4144 target = 0.113060 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 36)----------------| | r_work = 0.3617 r_free = 0.3617 target = 0.087338 restraints weight = 116584.685| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 27)----------------| | r_work = 0.3614 r_free = 0.3614 target = 0.087078 restraints weight = 90609.451| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 26)----------------| | r_work = 0.3611 r_free = 0.3611 target = 0.087008 restraints weight = 70441.169| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 24)----------------| | r_work = 0.3618 r_free = 0.3618 target = 0.087304 restraints weight = 70701.308| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 29)----------------| | r_work = 0.3625 r_free = 0.3625 target = 0.087586 restraints weight = 59648.787| |-----------------------------------------------------------------------------| r_work (final): 0.3586 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7484 moved from start: 0.5405 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.070 26709 Z= 0.188 Angle : 0.719 16.032 36490 Z= 0.355 Chirality : 0.046 0.230 4303 Planarity : 0.004 0.043 4569 Dihedral : 6.682 49.910 4953 Min Nonbonded Distance : 2.417 Molprobity Statistics. All-atom Clashscore : 13.25 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.74 % Favored : 93.26 % Rotamer: Outliers : 1.94 % Allowed : 14.00 % Favored : 84.06 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.77 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.13 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: -1.89 (0.14), residues: 3162 helix: 0.49 (0.20), residues: 687 sheet: -1.10 (0.19), residues: 642 loop : -2.09 (0.13), residues: 1833 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.006 0.001 ARG B 761 TYR 0.029 0.002 TYR B 41 PHE 0.034 0.002 PHE B 179 TRP 0.015 0.002 TRP B 423 HIS 0.009 0.001 HIS A1065 Details of bonding type rmsd covalent geometry : bond 0.00421 (26590) covalent geometry : angle 0.70163 (36178) SS BOND : bond 0.00496 ( 45) SS BOND : angle 2.05449 ( 90) hydrogen bonds : bond 0.04270 ( 939) hydrogen bonds : angle 5.88582 ( 2643) link_ALPHA1-3 : bond 0.00823 ( 6) link_ALPHA1-3 : angle 1.41863 ( 18) link_ALPHA1-6 : bond 0.01139 ( 1) link_ALPHA1-6 : angle 1.32278 ( 3) link_BETA1-4 : bond 0.00413 ( 33) link_BETA1-4 : angle 1.78986 ( 99) link_NAG-ASN : bond 0.00232 ( 34) link_NAG-ASN : angle 1.78269 ( 102) Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 4152.06 seconds wall clock time: 72 minutes 50.03 seconds (4370.03 seconds total)