Starting phenix.real_space_refine on Tue Aug 26 22:13:33 2025 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/9ets_19960/08_2025/9ets_19960.cif Found real_map, /net/cci-nas-00/data/ceres_data/9ets_19960/08_2025/9ets_19960.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=2.6 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { model { file = "/net/cci-nas-00/data/ceres_data/9ets_19960/08_2025/9ets_19960.cif" } default_model = "/net/cci-nas-00/data/ceres_data/9ets_19960/08_2025/9ets_19960.cif" real_map_files = "/net/cci-nas-00/data/ceres_data/9ets_19960/08_2025/9ets_19960.map" default_real_map = "/net/cci-nas-00/data/ceres_data/9ets_19960/08_2025/9ets_19960.map" } resolution = 2.6 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= 0.001 sd= 0.010 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 74 5.16 5 C 26823 2.51 5 N 6327 2.21 5 O 9717 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 74 residue(s): 0.02s Monomer Library directory: "/net/cci-filer3/home/dcliebschner/04_cryoem/phenix-2.0-5787/lib/python3.9/site-packages/chem_data/mon_lib" Total number of atoms: 42941 Number of models: 1 Model: "" Number of chains: 148 Chain: "G" Number of atoms: 1001 Number of conformers: 1 Conformer: "" Number of residues, atoms: 141, 1001 Classifications: {'peptide': 141} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 131} Chain: "A" Number of atoms: 1001 Number of conformers: 1 Conformer: "" Number of residues, atoms: 141, 1001 Classifications: {'peptide': 141} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 131} Chain: "D" Number of atoms: 1001 Number of conformers: 1 Conformer: "" Number of residues, atoms: 141, 1001 Classifications: {'peptide': 141} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 131} Chain: "J" Number of atoms: 1001 Number of conformers: 1 Conformer: "" Number of residues, atoms: 141, 1001 Classifications: {'peptide': 141} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 131} Chain: "M" Number of atoms: 1001 Number of conformers: 1 Conformer: "" Number of residues, atoms: 141, 1001 Classifications: {'peptide': 141} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 131} Chain: "P" Number of atoms: 1001 Number of conformers: 1 Conformer: "" Number of residues, atoms: 141, 1001 Classifications: {'peptide': 141} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 131} Chain: "S" Number of atoms: 1001 Number of conformers: 1 Conformer: "" Number of residues, atoms: 141, 1001 Classifications: {'peptide': 141} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 131} Chain: "V" Number of atoms: 1001 Number of conformers: 1 Conformer: "" Number of residues, atoms: 141, 1001 Classifications: {'peptide': 141} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 131} Chain: "Y" Number of atoms: 1001 Number of conformers: 1 Conformer: "" Number of residues, atoms: 141, 1001 Classifications: {'peptide': 141} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 131} Chain: "b" Number of atoms: 1001 Number of conformers: 1 Conformer: "" Number of residues, atoms: 141, 1001 Classifications: {'peptide': 141} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 131} Chain: "e" Number of atoms: 1001 Number of conformers: 1 Conformer: "" Number of residues, atoms: 141, 1001 Classifications: {'peptide': 141} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 131} Chain: "h" Number of atoms: 1001 Number of conformers: 1 Conformer: "" Number of residues, atoms: 141, 1001 Classifications: {'peptide': 141} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 131} Chain: "I" Number of atoms: 1001 Number of conformers: 1 Conformer: "" Number of residues, atoms: 141, 1001 Classifications: {'peptide': 141} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 131} Chain: "C" Number of atoms: 1001 Number of conformers: 1 Conformer: "" Number of residues, atoms: 141, 1001 Classifications: {'peptide': 141} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 131} Chain: "F" Number of atoms: 1001 Number of conformers: 1 Conformer: "" Number of residues, atoms: 141, 1001 Classifications: {'peptide': 141} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 131} Chain: "L" Number of atoms: 1001 Number of conformers: 1 Conformer: "" Number of residues, atoms: 141, 1001 Classifications: {'peptide': 141} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 131} Chain: "O" Number of atoms: 1001 Number of conformers: 1 Conformer: "" Number of residues, atoms: 141, 1001 Classifications: {'peptide': 141} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 131} Chain: "R" Number of atoms: 1001 Number of conformers: 1 Conformer: "" Number of residues, atoms: 141, 1001 Classifications: {'peptide': 141} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 131} Chain: "U" Number of atoms: 1001 Number of conformers: 1 Conformer: "" Number of residues, atoms: 141, 1001 Classifications: {'peptide': 141} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 131} Chain: "X" Number of atoms: 1001 Number of conformers: 1 Conformer: "" Number of residues, atoms: 141, 1001 Classifications: {'peptide': 141} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 131} Chain: "a" Number of atoms: 1001 Number of conformers: 1 Conformer: "" Number of residues, atoms: 141, 1001 Classifications: {'peptide': 141} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 131} Chain: "d" Number of atoms: 1001 Number of conformers: 1 Conformer: "" Number of residues, atoms: 141, 1001 Classifications: {'peptide': 141} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 131} Chain: "g" Number of atoms: 1001 Number of conformers: 1 Conformer: "" Number of residues, atoms: 141, 1001 Classifications: {'peptide': 141} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 131} Chain: "j" Number of atoms: 1001 Number of conformers: 1 Conformer: "" Number of residues, atoms: 141, 1001 Classifications: {'peptide': 141} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 131} Chain: "H" Number of atoms: 1001 Number of conformers: 1 Conformer: "" Number of residues, atoms: 141, 1001 Classifications: {'peptide': 141} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 131} Chain: "B" Number of atoms: 1001 Number of conformers: 1 Conformer: "" Number of residues, atoms: 141, 1001 Classifications: {'peptide': 141} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 131} Chain: "E" Number of atoms: 1001 Number of conformers: 1 Conformer: "" Number of residues, atoms: 141, 1001 Classifications: {'peptide': 141} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 131} Chain: "K" Number of atoms: 1001 Number of conformers: 1 Conformer: "" Number of residues, atoms: 141, 1001 Classifications: {'peptide': 141} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 131} Chain: "N" Number of atoms: 1001 Number of conformers: 1 Conformer: "" Number of residues, atoms: 141, 1001 Classifications: {'peptide': 141} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 131} Chain: "Q" Number of atoms: 1001 Number of conformers: 1 Conformer: "" Number of residues, atoms: 141, 1001 Classifications: {'peptide': 141} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 131} Chain: "T" Number of atoms: 1001 Number of conformers: 1 Conformer: "" Number of residues, atoms: 141, 1001 Classifications: {'peptide': 141} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 131} Chain: "W" Number of atoms: 1001 Number of conformers: 1 Conformer: "" Number of residues, atoms: 141, 1001 Classifications: {'peptide': 141} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 131} Chain: "Z" Number of atoms: 1001 Number of conformers: 1 Conformer: "" Number of residues, atoms: 141, 1001 Classifications: {'peptide': 141} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 131} Chain: "c" Number of atoms: 1001 Number of conformers: 1 Conformer: "" Number of residues, atoms: 141, 1001 Classifications: {'peptide': 141} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 131} Chain: "f" Number of atoms: 1001 Number of conformers: 1 Conformer: "" Number of residues, atoms: 141, 1001 Classifications: {'peptide': 141} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 131} Chain: "i" Number of atoms: 1001 Number of conformers: 1 Conformer: "" Number of residues, atoms: 141, 1001 Classifications: {'peptide': 141} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 131} Chain: "l" Number of atoms: 1001 Number of conformers: 1 Conformer: "" Number of residues, atoms: 141, 1001 Classifications: {'peptide': 141} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 131} Chain: "k" Number of atoms: 64 Number of conformers: 1 Conformer: "" Number of residues, atoms: 5, 64 Unusual residues: {'MAN': 2, 'NAG': 2, 'YZT': 1} Classifications: {'undetermined': 5} Link IDs: {None: 4} Unresolved non-hydrogen bonds: 5 Unresolved non-hydrogen angles: 10 Unresolved non-hydrogen dihedrals: 15 Unresolved non-hydrogen chiralities: 5 Chain: "m" Number of atoms: 64 Number of conformers: 1 Conformer: "" Number of residues, atoms: 5, 64 Unusual residues: {'MAN': 2, 'NAG': 2, 'YZT': 1} Classifications: {'undetermined': 5} Link IDs: {None: 4} Unresolved non-hydrogen bonds: 5 Unresolved non-hydrogen angles: 10 Unresolved non-hydrogen dihedrals: 15 Unresolved non-hydrogen chiralities: 5 Chain: "n" Number of atoms: 39 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 39 Unusual residues: {'MAN': 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: 64 Number of conformers: 1 Conformer: "" Number of residues, atoms: 5, 64 Unusual residues: {'MAN': 2, 'NAG': 2, 'YZT': 1} Classifications: {'undetermined': 5} Link IDs: {None: 4} Unresolved non-hydrogen bonds: 5 Unresolved non-hydrogen angles: 10 Unresolved non-hydrogen dihedrals: 15 Unresolved non-hydrogen chiralities: 5 Chain: "p" Number of atoms: 64 Number of conformers: 1 Conformer: "" Number of residues, atoms: 5, 64 Unusual residues: {'MAN': 2, 'NAG': 2, 'YZT': 1} Classifications: {'undetermined': 5} Link IDs: {None: 4} Unresolved non-hydrogen bonds: 5 Unresolved non-hydrogen angles: 10 Unresolved non-hydrogen dihedrals: 15 Unresolved non-hydrogen chiralities: 5 Chain: "q" Number of atoms: 39 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 39 Unusual residues: {'MAN': 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: "r" Number of atoms: 64 Number of conformers: 1 Conformer: "" Number of residues, atoms: 5, 64 Unusual residues: {'MAN': 2, 'NAG': 2, 'YZT': 1} Classifications: {'undetermined': 5} Link IDs: {None: 4} Unresolved non-hydrogen bonds: 5 Unresolved non-hydrogen angles: 10 Unresolved non-hydrogen dihedrals: 15 Unresolved non-hydrogen chiralities: 5 Chain: "s" Number of atoms: 64 Number of conformers: 1 Conformer: "" Number of residues, atoms: 5, 64 Unusual residues: {'MAN': 2, 'NAG': 2, 'YZT': 1} Classifications: {'undetermined': 5} Link IDs: {None: 4} Unresolved non-hydrogen bonds: 5 Unresolved non-hydrogen angles: 10 Unresolved non-hydrogen dihedrals: 15 Unresolved non-hydrogen chiralities: 5 Chain: "t" Number of atoms: 39 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 39 Unusual residues: {'MAN': 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: "u" Number of atoms: 64 Number of conformers: 1 Conformer: "" Number of residues, atoms: 5, 64 Unusual residues: {'MAN': 2, 'NAG': 2, 'YZT': 1} Classifications: {'undetermined': 5} Link IDs: {None: 4} Unresolved non-hydrogen bonds: 5 Unresolved non-hydrogen angles: 10 Unresolved non-hydrogen dihedrals: 15 Unresolved non-hydrogen chiralities: 5 Chain: "v" Number of atoms: 64 Number of conformers: 1 Conformer: "" Number of residues, atoms: 5, 64 Unusual residues: {'MAN': 2, 'NAG': 2, 'YZT': 1} Classifications: {'undetermined': 5} Link IDs: {None: 4} Unresolved non-hydrogen bonds: 5 Unresolved non-hydrogen angles: 10 Unresolved non-hydrogen dihedrals: 15 Unresolved non-hydrogen chiralities: 5 Chain: "w" Number of atoms: 39 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 39 Unusual residues: {'MAN': 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: 64 Number of conformers: 1 Conformer: "" Number of residues, atoms: 5, 64 Unusual residues: {'MAN': 2, 'NAG': 2, 'YZT': 1} Classifications: {'undetermined': 5} Link IDs: {None: 4} Unresolved non-hydrogen bonds: 5 Unresolved non-hydrogen angles: 10 Unresolved non-hydrogen dihedrals: 15 Unresolved non-hydrogen chiralities: 5 Chain: "y" Number of atoms: 64 Number of conformers: 1 Conformer: "" Number of residues, atoms: 5, 64 Unusual residues: {'MAN': 2, 'NAG': 2, 'YZT': 1} Classifications: {'undetermined': 5} Link IDs: {None: 4} Unresolved non-hydrogen bonds: 5 Unresolved non-hydrogen angles: 10 Unresolved non-hydrogen dihedrals: 15 Unresolved non-hydrogen chiralities: 5 Chain: "z" Number of atoms: 39 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 39 Unusual residues: {'MAN': 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: "0" Number of atoms: 64 Number of conformers: 1 Conformer: "" Number of residues, atoms: 5, 64 Unusual residues: {'MAN': 2, 'NAG': 2, 'YZT': 1} Classifications: {'undetermined': 5} Link IDs: {None: 4} Unresolved non-hydrogen bonds: 5 Unresolved non-hydrogen angles: 10 Unresolved non-hydrogen dihedrals: 15 Unresolved non-hydrogen chiralities: 5 Chain: "1" Number of atoms: 64 Number of conformers: 1 Conformer: "" Number of residues, atoms: 5, 64 Unusual residues: {'MAN': 2, 'NAG': 2, 'YZT': 1} Classifications: {'undetermined': 5} Link IDs: {None: 4} Unresolved non-hydrogen bonds: 5 Unresolved non-hydrogen angles: 10 Unresolved non-hydrogen dihedrals: 15 Unresolved non-hydrogen chiralities: 5 Chain: "2" Number of atoms: 39 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 39 Unusual residues: {'MAN': 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: "3" Number of atoms: 64 Number of conformers: 1 Conformer: "" Number of residues, atoms: 5, 64 Unusual residues: {'MAN': 2, 'NAG': 2, 'YZT': 1} Classifications: {'undetermined': 5} Link IDs: {None: 4} Unresolved non-hydrogen bonds: 5 Unresolved non-hydrogen angles: 10 Unresolved non-hydrogen dihedrals: 15 Unresolved non-hydrogen chiralities: 5 Chain: "4" Number of atoms: 64 Number of conformers: 1 Conformer: "" Number of residues, atoms: 5, 64 Unusual residues: {'MAN': 2, 'NAG': 2, 'YZT': 1} Classifications: {'undetermined': 5} Link IDs: {None: 4} Unresolved non-hydrogen bonds: 5 Unresolved non-hydrogen angles: 10 Unresolved non-hydrogen dihedrals: 15 Unresolved non-hydrogen chiralities: 5 Chain: "5" Number of atoms: 39 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 39 Unusual residues: {'MAN': 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: "6" Number of atoms: 64 Number of conformers: 1 Conformer: "" Number of residues, atoms: 5, 64 Unusual residues: {'MAN': 2, 'NAG': 2, 'YZT': 1} Classifications: {'undetermined': 5} Link IDs: {None: 4} Unresolved non-hydrogen bonds: 5 Unresolved non-hydrogen angles: 10 Unresolved non-hydrogen dihedrals: 15 Unresolved non-hydrogen chiralities: 5 Chain: "7" Number of atoms: 64 Number of conformers: 1 Conformer: "" Number of residues, atoms: 5, 64 Unusual residues: {'MAN': 2, 'NAG': 2, 'YZT': 1} Classifications: {'undetermined': 5} Link IDs: {None: 4} Unresolved non-hydrogen bonds: 5 Unresolved non-hydrogen angles: 10 Unresolved non-hydrogen dihedrals: 15 Unresolved non-hydrogen chiralities: 5 Chain: "8" Number of atoms: 39 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 39 Unusual residues: {'MAN': 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: "9" Number of atoms: 64 Number of conformers: 1 Conformer: "" Number of residues, atoms: 5, 64 Unusual residues: {'MAN': 2, 'NAG': 2, 'YZT': 1} Classifications: {'undetermined': 5} Link IDs: {None: 4} Unresolved non-hydrogen bonds: 5 Unresolved non-hydrogen angles: 10 Unresolved non-hydrogen dihedrals: 15 Unresolved non-hydrogen chiralities: 5 Chain: "AA" Number of atoms: 64 Number of conformers: 1 Conformer: "" Number of residues, atoms: 5, 64 Unusual residues: {'MAN': 2, 'NAG': 2, 'YZT': 1} Classifications: {'undetermined': 5} Link IDs: {None: 4} Unresolved non-hydrogen bonds: 5 Unresolved non-hydrogen angles: 10 Unresolved non-hydrogen dihedrals: 15 Unresolved non-hydrogen chiralities: 5 Chain: "BA" Number of atoms: 39 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 39 Unusual residues: {'MAN': 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: "CA" Number of atoms: 64 Number of conformers: 1 Conformer: "" Number of residues, atoms: 5, 64 Unusual residues: {'MAN': 2, 'NAG': 2, 'YZT': 1} Classifications: {'undetermined': 5} Link IDs: {None: 4} Unresolved non-hydrogen bonds: 5 Unresolved non-hydrogen angles: 10 Unresolved non-hydrogen dihedrals: 15 Unresolved non-hydrogen chiralities: 5 Chain: "DA" Number of atoms: 64 Number of conformers: 1 Conformer: "" Number of residues, atoms: 5, 64 Unusual residues: {'MAN': 2, 'NAG': 2, 'YZT': 1} Classifications: {'undetermined': 5} Link IDs: {None: 4} Unresolved non-hydrogen bonds: 5 Unresolved non-hydrogen angles: 10 Unresolved non-hydrogen dihedrals: 15 Unresolved non-hydrogen chiralities: 5 Chain: "EA" Number of atoms: 39 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 39 Unusual residues: {'MAN': 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: "FA" Number of atoms: 64 Number of conformers: 1 Conformer: "" Number of residues, atoms: 5, 64 Unusual residues: {'MAN': 2, 'NAG': 2, 'YZT': 1} Classifications: {'undetermined': 5} Link IDs: {None: 4} Unresolved non-hydrogen bonds: 5 Unresolved non-hydrogen angles: 10 Unresolved non-hydrogen dihedrals: 15 Unresolved non-hydrogen chiralities: 5 Chain: "GA" Number of atoms: 64 Number of conformers: 1 Conformer: "" Number of residues, atoms: 5, 64 Unusual residues: {'MAN': 2, 'NAG': 2, 'YZT': 1} Classifications: {'undetermined': 5} Link IDs: {None: 4} Unresolved non-hydrogen bonds: 5 Unresolved non-hydrogen angles: 10 Unresolved non-hydrogen dihedrals: 15 Unresolved non-hydrogen chiralities: 5 Chain: "HA" Number of atoms: 39 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 39 Unusual residues: {'MAN': 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: "IA" Number of atoms: 64 Number of conformers: 1 Conformer: "" Number of residues, atoms: 5, 64 Unusual residues: {'MAN': 2, 'NAG': 2, 'YZT': 1} Classifications: {'undetermined': 5} Link IDs: {None: 4} Unresolved non-hydrogen bonds: 5 Unresolved non-hydrogen angles: 10 Unresolved non-hydrogen dihedrals: 15 Unresolved non-hydrogen chiralities: 5 Chain: "JA" Number of atoms: 64 Number of conformers: 1 Conformer: "" Number of residues, atoms: 5, 64 Unusual residues: {'MAN': 2, 'NAG': 2, 'YZT': 1} Classifications: {'undetermined': 5} Link IDs: {None: 4} Unresolved non-hydrogen bonds: 5 Unresolved non-hydrogen angles: 10 Unresolved non-hydrogen dihedrals: 15 Unresolved non-hydrogen chiralities: 5 Chain: "KA" Number of atoms: 39 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 39 Unusual residues: {'MAN': 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: "LA" Number of atoms: 64 Number of conformers: 1 Conformer: "" Number of residues, atoms: 5, 64 Unusual residues: {'MAN': 2, 'NAG': 2, 'YZT': 1} Classifications: {'undetermined': 5} Link IDs: {None: 4} Unresolved non-hydrogen bonds: 5 Unresolved non-hydrogen angles: 10 Unresolved non-hydrogen dihedrals: 15 Unresolved non-hydrogen chiralities: 5 Chain: "MA" Number of atoms: 53 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 53 Unusual residues: {'MAN': 1, 'NAG': 2, 'YZT': 1} 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: "NA" Number of atoms: 39 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 39 Unusual residues: {'MAN': 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: "OA" Number of atoms: 64 Number of conformers: 1 Conformer: "" Number of residues, atoms: 5, 64 Unusual residues: {'MAN': 2, 'NAG': 2, 'YZT': 1} Classifications: {'undetermined': 5} Link IDs: {None: 4} Unresolved non-hydrogen bonds: 5 Unresolved non-hydrogen angles: 10 Unresolved non-hydrogen dihedrals: 15 Unresolved non-hydrogen chiralities: 5 Chain: "PA" Number of atoms: 53 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 53 Unusual residues: {'MAN': 1, 'NAG': 2, 'YZT': 1} 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: "QA" Number of atoms: 39 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 39 Unusual residues: {'MAN': 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: "RA" Number of atoms: 64 Number of conformers: 1 Conformer: "" Number of residues, atoms: 5, 64 Unusual residues: {'MAN': 2, 'NAG': 2, 'YZT': 1} Classifications: {'undetermined': 5} Link IDs: {None: 4} Unresolved non-hydrogen bonds: 5 Unresolved non-hydrogen angles: 10 Unresolved non-hydrogen dihedrals: 15 Unresolved non-hydrogen chiralities: 5 Chain: "SA" Number of atoms: 53 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 53 Unusual residues: {'MAN': 1, 'NAG': 2, 'YZT': 1} 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: "TA" Number of atoms: 39 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 39 Unusual residues: {'MAN': 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: "UA" Number of atoms: 64 Number of conformers: 1 Conformer: "" Number of residues, atoms: 5, 64 Unusual residues: {'MAN': 2, 'NAG': 2, 'YZT': 1} Classifications: {'undetermined': 5} Link IDs: {None: 4} Unresolved non-hydrogen bonds: 5 Unresolved non-hydrogen angles: 10 Unresolved non-hydrogen dihedrals: 15 Unresolved non-hydrogen chiralities: 5 Chain: "VA" Number of atoms: 53 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 53 Unusual residues: {'MAN': 1, 'NAG': 2, 'YZT': 1} 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: "WA" Number of atoms: 39 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 39 Unusual residues: {'MAN': 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: "XA" Number of atoms: 64 Number of conformers: 1 Conformer: "" Number of residues, atoms: 5, 64 Unusual residues: {'MAN': 2, 'NAG': 2, 'YZT': 1} Classifications: {'undetermined': 5} Link IDs: {None: 4} Unresolved non-hydrogen bonds: 5 Unresolved non-hydrogen angles: 10 Unresolved non-hydrogen dihedrals: 15 Unresolved non-hydrogen chiralities: 5 Chain: "YA" Number of atoms: 53 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 53 Unusual residues: {'MAN': 1, 'NAG': 2, 'YZT': 1} 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: "ZA" Number of atoms: 39 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 39 Unusual residues: {'MAN': 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: "aA" Number of atoms: 64 Number of conformers: 1 Conformer: "" Number of residues, atoms: 5, 64 Unusual residues: {'MAN': 2, 'NAG': 2, 'YZT': 1} Classifications: {'undetermined': 5} Link IDs: {None: 4} Unresolved non-hydrogen bonds: 5 Unresolved non-hydrogen angles: 10 Unresolved non-hydrogen dihedrals: 15 Unresolved non-hydrogen chiralities: 5 Chain: "bA" Number of atoms: 53 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 53 Unusual residues: {'MAN': 1, 'NAG': 2, 'YZT': 1} 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: "cA" Number of atoms: 39 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 39 Unusual residues: {'MAN': 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: "dA" Number of atoms: 64 Number of conformers: 1 Conformer: "" Number of residues, atoms: 5, 64 Unusual residues: {'MAN': 2, 'NAG': 2, 'YZT': 1} Classifications: {'undetermined': 5} Link IDs: {None: 4} Unresolved non-hydrogen bonds: 5 Unresolved non-hydrogen angles: 10 Unresolved non-hydrogen dihedrals: 15 Unresolved non-hydrogen chiralities: 5 Chain: "eA" Number of atoms: 53 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 53 Unusual residues: {'MAN': 1, 'NAG': 2, 'YZT': 1} 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: "fA" Number of atoms: 39 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 39 Unusual residues: {'MAN': 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: "gA" Number of atoms: 64 Number of conformers: 1 Conformer: "" Number of residues, atoms: 5, 64 Unusual residues: {'MAN': 2, 'NAG': 2, 'YZT': 1} Classifications: {'undetermined': 5} Link IDs: {None: 4} Unresolved non-hydrogen bonds: 5 Unresolved non-hydrogen angles: 10 Unresolved non-hydrogen dihedrals: 15 Unresolved non-hydrogen chiralities: 5 Chain: "hA" Number of atoms: 53 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 53 Unusual residues: {'MAN': 1, 'NAG': 2, 'YZT': 1} 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: "iA" Number of atoms: 39 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 39 Unusual residues: {'MAN': 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: "jA" Number of atoms: 64 Number of conformers: 1 Conformer: "" Number of residues, atoms: 5, 64 Unusual residues: {'MAN': 2, 'NAG': 2, 'YZT': 1} Classifications: {'undetermined': 5} Link IDs: {None: 4} Unresolved non-hydrogen bonds: 5 Unresolved non-hydrogen angles: 10 Unresolved non-hydrogen dihedrals: 15 Unresolved non-hydrogen chiralities: 5 Chain: "kA" Number of atoms: 53 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 53 Unusual residues: {'MAN': 1, 'NAG': 2, 'YZT': 1} 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: "lA" Number of atoms: 39 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 39 Unusual residues: {'MAN': 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: "mA" Number of atoms: 64 Number of conformers: 1 Conformer: "" Number of residues, atoms: 5, 64 Unusual residues: {'MAN': 2, 'NAG': 2, 'YZT': 1} Classifications: {'undetermined': 5} Link IDs: {None: 4} Unresolved non-hydrogen bonds: 5 Unresolved non-hydrogen angles: 10 Unresolved non-hydrogen dihedrals: 15 Unresolved non-hydrogen chiralities: 5 Chain: "nA" Number of atoms: 53 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 53 Unusual residues: {'MAN': 1, 'NAG': 2, 'YZT': 1} 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: "oA" Number of atoms: 39 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 39 Unusual residues: {'MAN': 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: "pA" Number of atoms: 64 Number of conformers: 1 Conformer: "" Number of residues, atoms: 5, 64 Unusual residues: {'MAN': 2, 'NAG': 2, 'YZT': 1} Classifications: {'undetermined': 5} Link IDs: {None: 4} Unresolved non-hydrogen bonds: 5 Unresolved non-hydrogen angles: 10 Unresolved non-hydrogen dihedrals: 15 Unresolved non-hydrogen chiralities: 5 Chain: "qA" Number of atoms: 53 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 53 Unusual residues: {'MAN': 1, 'NAG': 2, 'YZT': 1} 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: "rA" Number of atoms: 39 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 39 Unusual residues: {'MAN': 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: "sA" Number of atoms: 64 Number of conformers: 1 Conformer: "" Number of residues, atoms: 5, 64 Unusual residues: {'MAN': 2, 'NAG': 2, 'YZT': 1} Classifications: {'undetermined': 5} Link IDs: {None: 4} Unresolved non-hydrogen bonds: 5 Unresolved non-hydrogen angles: 10 Unresolved non-hydrogen dihedrals: 15 Unresolved non-hydrogen chiralities: 5 Chain: "tA" Number of atoms: 53 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 53 Unusual residues: {'MAN': 1, 'NAG': 2, 'YZT': 1} 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: "uA" Number of atoms: 39 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 39 Unusual residues: {'MAN': 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: "vA" Number of atoms: 64 Number of conformers: 1 Conformer: "" Number of residues, atoms: 5, 64 Unusual residues: {'MAN': 2, 'NAG': 2, 'YZT': 1} Classifications: {'undetermined': 5} Link IDs: {None: 4} Unresolved non-hydrogen bonds: 5 Unresolved non-hydrogen angles: 10 Unresolved non-hydrogen dihedrals: 15 Unresolved non-hydrogen chiralities: 5 Chain: "wA" Number of atoms: 53 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 53 Unusual residues: {'MAN': 1, 'NAG': 2, 'YZT': 1} 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: "xA" Number of atoms: 39 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 39 Unusual residues: {'MAN': 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: "yA" Number of atoms: 64 Number of conformers: 1 Conformer: "" Number of residues, atoms: 5, 64 Unusual residues: {'MAN': 2, 'NAG': 2, 'YZT': 1} Classifications: {'undetermined': 5} Link IDs: {None: 4} Unresolved non-hydrogen bonds: 5 Unresolved non-hydrogen angles: 10 Unresolved non-hydrogen dihedrals: 15 Unresolved non-hydrogen chiralities: 5 Chain: "zA" Number of atoms: 53 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 53 Unusual residues: {'MAN': 1, 'NAG': 2, 'YZT': 1} 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: "0A" Number of atoms: 39 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 39 Unusual residues: {'MAN': 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: "1A" Number of atoms: 64 Number of conformers: 1 Conformer: "" Number of residues, atoms: 5, 64 Unusual residues: {'MAN': 2, 'NAG': 2, 'YZT': 1} Classifications: {'undetermined': 5} Link IDs: {None: 4} Unresolved non-hydrogen bonds: 5 Unresolved non-hydrogen angles: 10 Unresolved non-hydrogen dihedrals: 15 Unresolved non-hydrogen chiralities: 5 Chain: "2A" Number of atoms: 53 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 53 Unusual residues: {'MAN': 1, 'NAG': 2, 'YZT': 1} 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: "3A" Number of atoms: 39 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 39 Unusual residues: {'MAN': 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: "4A" Number of atoms: 64 Number of conformers: 1 Conformer: "" Number of residues, atoms: 5, 64 Unusual residues: {'MAN': 2, 'NAG': 2, 'YZT': 1} Classifications: {'undetermined': 5} Link IDs: {None: 4} Unresolved non-hydrogen bonds: 5 Unresolved non-hydrogen angles: 10 Unresolved non-hydrogen dihedrals: 15 Unresolved non-hydrogen chiralities: 5 Chain: "5A" Number of atoms: 53 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 53 Unusual residues: {'MAN': 1, 'NAG': 2, 'YZT': 1} 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: "6A" Number of atoms: 39 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 39 Unusual residues: {'MAN': 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: "7A" Number of atoms: 64 Number of conformers: 1 Conformer: "" Number of residues, atoms: 5, 64 Unusual residues: {'MAN': 2, 'NAG': 2, 'YZT': 1} Classifications: {'undetermined': 5} Link IDs: {None: 4} Unresolved non-hydrogen bonds: 5 Unresolved non-hydrogen angles: 10 Unresolved non-hydrogen dihedrals: 15 Unresolved non-hydrogen chiralities: 5 Chain: "8A" Number of atoms: 53 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 53 Unusual residues: {'MAN': 1, 'NAG': 2, 'YZT': 1} 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: "9A" Number of atoms: 39 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 39 Unusual residues: {'MAN': 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: "AB" Number of atoms: 64 Number of conformers: 1 Conformer: "" Number of residues, atoms: 5, 64 Unusual residues: {'MAN': 2, 'NAG': 2, 'YZT': 1} Classifications: {'undetermined': 5} Link IDs: {None: 4} Unresolved non-hydrogen bonds: 5 Unresolved non-hydrogen angles: 10 Unresolved non-hydrogen dihedrals: 15 Unresolved non-hydrogen chiralities: 5 Chain: "BB" Number of atoms: 53 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 53 Unusual residues: {'MAN': 1, 'NAG': 2, 'YZT': 1} 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: "CB" Number of atoms: 39 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 39 Unusual residues: {'MAN': 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: "DB" Number of atoms: 64 Number of conformers: 1 Conformer: "" Number of residues, atoms: 5, 64 Unusual residues: {'MAN': 2, 'NAG': 2, 'YZT': 1} Classifications: {'undetermined': 5} Link IDs: {None: 4} Unresolved non-hydrogen bonds: 5 Unresolved non-hydrogen angles: 10 Unresolved non-hydrogen dihedrals: 15 Unresolved non-hydrogen chiralities: 5 Chain: "EB" Number of atoms: 53 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 53 Unusual residues: {'MAN': 1, 'NAG': 2, 'YZT': 1} 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: "FB" Number of atoms: 39 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 39 Unusual residues: {'MAN': 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: "GB" Number of atoms: 64 Number of conformers: 1 Conformer: "" Number of residues, atoms: 5, 64 Unusual residues: {'MAN': 2, 'NAG': 2, 'YZT': 1} Classifications: {'undetermined': 5} Link IDs: {None: 4} Unresolved non-hydrogen bonds: 5 Unresolved non-hydrogen angles: 10 Unresolved non-hydrogen dihedrals: 15 Unresolved non-hydrogen chiralities: 5 Chain: "HB" Number of atoms: 53 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 53 Unusual residues: {'MAN': 1, 'NAG': 2, 'YZT': 1} 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: "IB" Number of atoms: 39 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 39 Unusual residues: {'MAN': 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: "JB" Number of atoms: 64 Number of conformers: 1 Conformer: "" Number of residues, atoms: 5, 64 Unusual residues: {'MAN': 2, 'NAG': 2, 'YZT': 1} Classifications: {'undetermined': 5} Link IDs: {None: 4} Unresolved non-hydrogen bonds: 5 Unresolved non-hydrogen angles: 10 Unresolved non-hydrogen dihedrals: 15 Unresolved non-hydrogen chiralities: 5 Chain: "KB" Number of atoms: 53 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 53 Unusual residues: {'MAN': 1, 'NAG': 2, 'YZT': 1} 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: "LB" Number of atoms: 39 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 39 Unusual residues: {'MAN': 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: "MB" Number of atoms: 64 Number of conformers: 1 Conformer: "" Number of residues, atoms: 5, 64 Unusual residues: {'MAN': 2, 'NAG': 2, 'YZT': 1} Classifications: {'undetermined': 5} Link IDs: {None: 4} Unresolved non-hydrogen bonds: 5 Unresolved non-hydrogen angles: 10 Unresolved non-hydrogen dihedrals: 15 Unresolved non-hydrogen chiralities: 5 Chain: "NB" Number of atoms: 53 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 53 Unusual residues: {'MAN': 1, 'NAG': 2, 'YZT': 1} 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: "OB" Number of atoms: 39 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 39 Unusual residues: {'MAN': 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: "PB" Number of atoms: 64 Number of conformers: 1 Conformer: "" Number of residues, atoms: 5, 64 Unusual residues: {'MAN': 2, 'NAG': 2, 'YZT': 1} Classifications: {'undetermined': 5} Link IDs: {None: 4} Unresolved non-hydrogen bonds: 5 Unresolved non-hydrogen angles: 10 Unresolved non-hydrogen dihedrals: 15 Unresolved non-hydrogen chiralities: 5 Chain: "QB" Number of atoms: 53 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 53 Unusual residues: {'MAN': 1, 'NAG': 2, 'YZT': 1} 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: "RB" Number of atoms: 39 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 39 Unusual residues: {'MAN': 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: "SB" Number of atoms: 64 Number of conformers: 1 Conformer: "" Number of residues, atoms: 5, 64 Unusual residues: {'MAN': 2, 'NAG': 2, 'YZT': 1} Classifications: {'undetermined': 5} Link IDs: {None: 4} Unresolved non-hydrogen bonds: 5 Unresolved non-hydrogen angles: 10 Unresolved non-hydrogen dihedrals: 15 Unresolved non-hydrogen chiralities: 5 Chain: "TB" Number of atoms: 53 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 53 Unusual residues: {'MAN': 1, 'NAG': 2, 'YZT': 1} 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: "UB" Number of atoms: 39 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 39 Unusual residues: {'MAN': 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: "VB" Number of atoms: 64 Number of conformers: 1 Conformer: "" Number of residues, atoms: 5, 64 Unusual residues: {'MAN': 2, 'NAG': 2, 'YZT': 1} Classifications: {'undetermined': 5} Link IDs: {None: 4} Unresolved non-hydrogen bonds: 5 Unresolved non-hydrogen angles: 10 Unresolved non-hydrogen dihedrals: 15 Unresolved non-hydrogen chiralities: 5 Chain: "WB" Number of atoms: 53 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 53 Unusual residues: {'MAN': 1, 'NAG': 2, 'YZT': 1} 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: "XB" Number of atoms: 39 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 39 Unusual residues: {'MAN': 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 Time building chain proxies: 9.66, per 1000 atoms: 0.22 Number of scatterers: 42941 At special positions: 0 Unit cell: (115.776, 115.776, 283.008, 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 74 16.00 O 9717 8.00 N 6327 7.00 C 26823 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=0, symmetry=0 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 ?1-3 " NAG 0 2 " - " YZT 0 3 " " NAG 1 2 " - " YZT 1 3 " " NAG 3 2 " - " YZT 3 3 " " NAG 4 2 " - " YZT 4 3 " " NAG 6 2 " - " YZT 6 3 " " NAG 7 2 " - " YZT 7 3 " " NAG 9 2 " - " YZT 9 3 " " NAG k 2 " - " YZT k 3 " " NAG m 2 " - " YZT m 3 " " NAG o 2 " - " YZT o 3 " " NAG p 2 " - " YZT p 3 " " NAG r 2 " - " YZT r 3 " " NAG s 2 " - " YZT s 3 " " NAG u 2 " - " YZT u 3 " " NAG v 2 " - " YZT v 3 " " NAG x 2 " - " YZT x 3 " " NAG y 2 " - " YZT y 3 " " NAG1A 2 " - " YZT1A 3 " " NAG2A 2 " - " YZT2A 3 " " NAG4A 2 " - " YZT4A 3 " " NAG5A 2 " - " YZT5A 3 " " NAG7A 2 " - " YZT7A 3 " " NAG8A 2 " - " YZT8A 3 " " NAGAA 2 " - " YZTAA 3 " " NAGAB 2 " - " YZTAB 3 " " NAGBB 2 " - " YZTBB 3 " " NAGCA 2 " - " YZTCA 3 " " NAGDA 2 " - " YZTDA 3 " " NAGDB 2 " - " YZTDB 3 " " NAGEB 2 " - " YZTEB 3 " " NAGFA 2 " - " YZTFA 3 " " NAGGA 2 " - " YZTGA 3 " " NAGGB 2 " - " YZTGB 3 " " NAGHB 2 " - " YZTHB 3 " " NAGIA 2 " - " YZTIA 3 " " NAGJA 2 " - " YZTJA 3 " " NAGJB 2 " - " YZTJB 3 " " NAGKB 2 " - " YZTKB 3 " " NAGLA 2 " - " YZTLA 3 " " NAGMA 2 " - " YZTMA 3 " " NAGMB 2 " - " YZTMB 3 " " NAGNB 2 " - " YZTNB 3 " " NAGOA 2 " - " YZTOA 3 " " NAGPA 2 " - " YZTPA 3 " " NAGPB 2 " - " YZTPB 3 " " NAGQB 2 " - " YZTQB 3 " " NAGRA 2 " - " YZTRA 3 " " NAGSA 2 " - " YZTSA 3 " " NAGSB 2 " - " YZTSB 3 " " NAGTB 2 " - " YZTTB 3 " " NAGUA 2 " - " YZTUA 3 " " NAGVA 2 " - " YZTVA 3 " " NAGVB 2 " - " YZTVB 3 " " NAGWB 2 " - " YZTWB 3 " " NAGXA 2 " - " YZTXA 3 " " NAGYA 2 " - " YZTYA 3 " " NAGaA 2 " - " YZTaA 3 " " NAGbA 2 " - " YZTbA 3 " " NAGdA 2 " - " YZTdA 3 " " NAGeA 2 " - " YZTeA 3 " " NAGgA 2 " - " YZTgA 3 " " NAGhA 2 " - " YZThA 3 " " NAGjA 2 " - " YZTjA 3 " " NAGkA 2 " - " YZTkA 3 " " NAGmA 2 " - " YZTmA 3 " " NAGnA 2 " - " YZTnA 3 " " NAGpA 2 " - " YZTpA 3 " " NAGqA 2 " - " YZTqA 3 " " NAGsA 2 " - " YZTsA 3 " " NAGtA 2 " - " YZTtA 3 " " NAGvA 2 " - " YZTvA 3 " " NAGwA 2 " - " YZTwA 3 " " NAGyA 2 " - " YZTyA 3 " " NAGzA 2 " - " YZTzA 3 " ALPHA1-4 " NAG 0 2 " - " MAN 0 4 " " NAG 1 2 " - " MAN 1 4 " " NAG 3 2 " - " MAN 3 4 " " NAG 4 2 " - " MAN 4 4 " " NAG 6 2 " - " MAN 6 4 " " NAG 7 2 " - " MAN 7 4 " " NAG 9 2 " - " MAN 9 4 " " NAG k 2 " - " MAN k 4 " " NAG m 2 " - " MAN m 4 " " NAG o 2 " - " MAN o 4 " " NAG p 2 " - " MAN p 4 " " NAG r 2 " - " MAN r 4 " " NAG s 2 " - " MAN s 4 " " NAG u 2 " - " MAN u 4 " " NAG v 2 " - " MAN v 4 " " NAG x 2 " - " MAN x 4 " " NAG y 2 " - " MAN y 4 " " NAG1A 2 " - " MAN1A 4 " " NAG4A 2 " - " MAN4A 4 " " NAG7A 2 " - " MAN7A 4 " " NAGAA 2 " - " MANAA 4 " " NAGAB 2 " - " MANAB 4 " " NAGCA 2 " - " MANCA 4 " " NAGDA 2 " - " MANDA 4 " " NAGDB 2 " - " MANDB 4 " " NAGFA 2 " - " MANFA 4 " " NAGGA 2 " - " MANGA 4 " " NAGGB 2 " - " MANGB 4 " " NAGIA 2 " - " MANIA 4 " " NAGJA 2 " - " MANJA 4 " " NAGJB 2 " - " MANJB 4 " " NAGLA 2 " - " MANLA 4 " " NAGMB 2 " - " MANMB 4 " " NAGOA 2 " - " MANOA 4 " " NAGPB 2 " - " MANPB 4 " " NAGRA 2 " - " MANRA 4 " " NAGSB 2 " - " MANSB 4 " " NAGUA 2 " - " MANUA 4 " " NAGVB 2 " - " MANVB 4 " " NAGXA 2 " - " MANXA 4 " " NAGaA 2 " - " MANaA 4 " " NAGdA 2 " - " MANdA 4 " " NAGgA 2 " - " MANgA 4 " " NAGjA 2 " - " MANjA 4 " " NAGmA 2 " - " MANmA 4 " " NAGpA 2 " - " MANpA 4 " " NAGsA 2 " - " MANsA 4 " " NAGvA 2 " - " MANvA 4 " " NAGyA 2 " - " MANyA 4 " ALPHA1-6 " NAG 0 2 " - " MAN 0 5 " " NAG 1 2 " - " MAN 1 5 " " NAG 2 2 " - " MAN 2 3 " " NAG 3 2 " - " MAN 3 5 " " NAG 4 2 " - " MAN 4 5 " " NAG 5 2 " - " MAN 5 3 " " NAG 6 2 " - " MAN 6 5 " " NAG 7 2 " - " MAN 7 5 " " NAG 8 2 " - " MAN 8 3 " " NAG 9 2 " - " MAN 9 5 " " NAG k 2 " - " MAN k 5 " " NAG m 2 " - " MAN m 5 " " NAG n 2 " - " MAN n 3 " " NAG o 2 " - " MAN o 5 " " NAG p 2 " - " MAN p 5 " " NAG q 2 " - " MAN q 3 " " NAG r 2 " - " MAN r 5 " " NAG s 2 " - " MAN s 5 " " NAG t 2 " - " MAN t 3 " " NAG u 2 " - " MAN u 5 " " NAG v 2 " - " MAN v 5 " " NAG w 2 " - " MAN w 3 " " NAG x 2 " - " MAN x 5 " " NAG y 2 " - " MAN y 5 " " NAG z 2 " - " MAN z 3 " " NAG0A 2 " - " MAN0A 3 " " NAG1A 2 " - " MAN1A 5 " " NAG2A 2 " - " MAN2A 4 " " NAG3A 2 " - " MAN3A 3 " " NAG4A 2 " - " MAN4A 5 " " NAG5A 2 " - " MAN5A 4 " " NAG6A 2 " - " MAN6A 3 " " NAG7A 2 " - " MAN7A 5 " " NAG8A 2 " - " MAN8A 4 " " NAG9A 2 " - " MAN9A 3 " " NAGAA 2 " - " MANAA 5 " " NAGAB 2 " - " MANAB 5 " " NAGBA 2 " - " MANBA 3 " " NAGBB 2 " - " MANBB 4 " " NAGCA 2 " - " MANCA 5 " " NAGCB 2 " - " MANCB 3 " " NAGDA 2 " - " MANDA 5 " " NAGDB 2 " - " MANDB 5 " " NAGEA 2 " - " MANEA 3 " " NAGEB 2 " - " MANEB 4 " " NAGFA 2 " - " MANFA 5 " " NAGFB 2 " - " MANFB 3 " " NAGGA 2 " - " MANGA 5 " " NAGGB 2 " - " MANGB 5 " " NAGHA 2 " - " MANHA 3 " " NAGHB 2 " - " MANHB 4 " " NAGIA 2 " - " MANIA 5 " " NAGIB 2 " - " MANIB 3 " " NAGJA 2 " - " MANJA 5 " " NAGJB 2 " - " MANJB 5 " " NAGKA 2 " - " MANKA 3 " " NAGKB 2 " - " MANKB 4 " " NAGLA 2 " - " MANLA 5 " " NAGLB 2 " - " MANLB 3 " " NAGMA 2 " - " MANMA 4 " " NAGMB 2 " - " MANMB 5 " " NAGNA 2 " - " MANNA 3 " " NAGNB 2 " - " MANNB 4 " " NAGOA 2 " - " MANOA 5 " " NAGOB 2 " - " MANOB 3 " " NAGPA 2 " - " MANPA 4 " " NAGPB 2 " - " MANPB 5 " " NAGQA 2 " - " MANQA 3 " " NAGQB 2 " - " MANQB 4 " " NAGRA 2 " - " MANRA 5 " " NAGRB 2 " - " MANRB 3 " " NAGSA 2 " - " MANSA 4 " " NAGSB 2 " - " MANSB 5 " " NAGTA 2 " - " MANTA 3 " " NAGTB 2 " - " MANTB 4 " " NAGUA 2 " - " MANUA 5 " " NAGUB 2 " - " MANUB 3 " " NAGVA 2 " - " MANVA 4 " " NAGVB 2 " - " MANVB 5 " " NAGWA 2 " - " MANWA 3 " " NAGWB 2 " - " MANWB 4 " " NAGXA 2 " - " MANXA 5 " " NAGXB 2 " - " MANXB 3 " " NAGYA 2 " - " MANYA 4 " " NAGZA 2 " - " MANZA 3 " " NAGaA 2 " - " MANaA 5 " " NAGbA 2 " - " MANbA 4 " " NAGcA 2 " - " MANcA 3 " " NAGdA 2 " - " MANdA 5 " " NAGeA 2 " - " MANeA 4 " " NAGfA 2 " - " MANfA 3 " " NAGgA 2 " - " MANgA 5 " " NAGhA 2 " - " MANhA 4 " " NAGiA 2 " - " MANiA 3 " " NAGjA 2 " - " MANjA 5 " " NAGkA 2 " - " MANkA 4 " " NAGlA 2 " - " MANlA 3 " " NAGmA 2 " - " MANmA 5 " " NAGnA 2 " - " MANnA 4 " " NAGoA 2 " - " MANoA 3 " " NAGpA 2 " - " MANpA 5 " " NAGqA 2 " - " MANqA 4 " " NAGrA 2 " - " MANrA 3 " " NAGsA 2 " - " MANsA 5 " " NAGtA 2 " - " MANtA 4 " " NAGuA 2 " - " MANuA 3 " " NAGvA 2 " - " MANvA 5 " " NAGwA 2 " - " MANwA 4 " " NAGxA 2 " - " MANxA 3 " " NAGyA 2 " - " MANyA 5 " " NAGzA 2 " - " MANzA 4 " BETA1-4 " NAG 0 1 " - " NAG 0 2 " " NAG 1 1 " - " NAG 1 2 " " NAG 2 1 " - " NAG 2 2 " " NAG 3 1 " - " NAG 3 2 " " NAG 4 1 " - " NAG 4 2 " " NAG 5 1 " - " NAG 5 2 " " NAG 6 1 " - " NAG 6 2 " " NAG 7 1 " - " NAG 7 2 " " NAG 8 1 " - " NAG 8 2 " " NAG 9 1 " - " NAG 9 2 " " NAG k 1 " - " NAG k 2 " " NAG m 1 " - " NAG m 2 " " NAG n 1 " - " NAG n 2 " " NAG o 1 " - " NAG o 2 " " NAG p 1 " - " NAG p 2 " " NAG q 1 " - " NAG q 2 " " NAG r 1 " - " NAG r 2 " " NAG s 1 " - " NAG s 2 " " NAG t 1 " - " NAG t 2 " " NAG u 1 " - " NAG u 2 " " NAG v 1 " - " NAG v 2 " " NAG w 1 " - " NAG w 2 " " NAG x 1 " - " NAG x 2 " " NAG y 1 " - " NAG y 2 " " NAG z 1 " - " NAG z 2 " " NAG0A 1 " - " NAG0A 2 " " NAG1A 1 " - " NAG1A 2 " " NAG2A 1 " - " NAG2A 2 " " NAG3A 1 " - " NAG3A 2 " " NAG4A 1 " - " NAG4A 2 " " NAG5A 1 " - " NAG5A 2 " " NAG6A 1 " - " NAG6A 2 " " NAG7A 1 " - " NAG7A 2 " " NAG8A 1 " - " NAG8A 2 " " NAG9A 1 " - " NAG9A 2 " " NAGAA 1 " - " NAGAA 2 " " NAGAB 1 " - " NAGAB 2 " " NAGBA 1 " - " NAGBA 2 " " NAGBB 1 " - " NAGBB 2 " " NAGCA 1 " - " NAGCA 2 " " NAGCB 1 " - " NAGCB 2 " " NAGDA 1 " - " NAGDA 2 " " NAGDB 1 " - " NAGDB 2 " " NAGEA 1 " - " NAGEA 2 " " NAGEB 1 " - " NAGEB 2 " " NAGFA 1 " - " NAGFA 2 " " NAGFB 1 " - " NAGFB 2 " " NAGGA 1 " - " NAGGA 2 " " NAGGB 1 " - " NAGGB 2 " " NAGHA 1 " - " NAGHA 2 " " NAGHB 1 " - " NAGHB 2 " " NAGIA 1 " - " NAGIA 2 " " NAGIB 1 " - " NAGIB 2 " " NAGJA 1 " - " NAGJA 2 " " NAGJB 1 " - " NAGJB 2 " " NAGKA 1 " - " NAGKA 2 " " NAGKB 1 " - " NAGKB 2 " " NAGLA 1 " - " NAGLA 2 " " NAGLB 1 " - " NAGLB 2 " " NAGMA 1 " - " NAGMA 2 " " NAGMB 1 " - " NAGMB 2 " " NAGNA 1 " - " NAGNA 2 " " NAGNB 1 " - " NAGNB 2 " " NAGOA 1 " - " NAGOA 2 " " NAGOB 1 " - " NAGOB 2 " " NAGPA 1 " - " NAGPA 2 " " NAGPB 1 " - " NAGPB 2 " " NAGQA 1 " - " NAGQA 2 " " NAGQB 1 " - " NAGQB 2 " " NAGRA 1 " - " NAGRA 2 " " NAGRB 1 " - " NAGRB 2 " " NAGSA 1 " - " NAGSA 2 " " NAGSB 1 " - " NAGSB 2 " " NAGTA 1 " - " NAGTA 2 " " NAGTB 1 " - " NAGTB 2 " " NAGUA 1 " - " NAGUA 2 " " NAGUB 1 " - " NAGUB 2 " " NAGVA 1 " - " NAGVA 2 " " NAGVB 1 " - " NAGVB 2 " " NAGWA 1 " - " NAGWA 2 " " NAGWB 1 " - " NAGWB 2 " " NAGXA 1 " - " NAGXA 2 " " NAGXB 1 " - " NAGXB 2 " " NAGYA 1 " - " NAGYA 2 " " NAGZA 1 " - " NAGZA 2 " " NAGaA 1 " - " NAGaA 2 " " NAGbA 1 " - " NAGbA 2 " " NAGcA 1 " - " NAGcA 2 " " NAGdA 1 " - " NAGdA 2 " " NAGeA 1 " - " NAGeA 2 " " NAGfA 1 " - " NAGfA 2 " " NAGgA 1 " - " NAGgA 2 " " NAGhA 1 " - " NAGhA 2 " " NAGiA 1 " - " NAGiA 2 " " NAGjA 1 " - " NAGjA 2 " " NAGkA 1 " - " NAGkA 2 " " NAGlA 1 " - " NAGlA 2 " " NAGmA 1 " - " NAGmA 2 " " NAGnA 1 " - " NAGnA 2 " " NAGoA 1 " - " NAGoA 2 " " NAGpA 1 " - " NAGpA 2 " " NAGqA 1 " - " NAGqA 2 " " NAGrA 1 " - " NAGrA 2 " " NAGsA 1 " - " NAGsA 2 " " NAGtA 1 " - " NAGtA 2 " " NAGuA 1 " - " NAGuA 2 " " NAGvA 1 " - " NAGvA 2 " " NAGwA 1 " - " NAGwA 2 " " NAGxA 1 " - " NAGxA 2 " " NAGyA 1 " - " NAGyA 2 " " NAGzA 1 " - " NAGzA 2 " NAG-ASN " NAG 0 1 " - " ASN P 63 " " NAG 1 1 " - " ASN P 75 " " NAG 2 1 " - " ASN P 103 " " NAG 3 1 " - " ASN S 63 " " NAG 4 1 " - " ASN S 75 " " NAG 5 1 " - " ASN S 103 " " NAG 6 1 " - " ASN V 63 " " NAG 7 1 " - " ASN V 75 " " NAG 8 1 " - " ASN V 103 " " NAG 9 1 " - " ASN Y 63 " " NAG k 1 " - " ASN G 63 " " NAG m 1 " - " ASN G 75 " " NAG n 1 " - " ASN G 103 " " NAG o 1 " - " ASN A 63 " " NAG p 1 " - " ASN A 75 " " NAG q 1 " - " ASN A 103 " " NAG r 1 " - " ASN D 63 " " NAG s 1 " - " ASN D 75 " " NAG t 1 " - " ASN D 103 " " NAG u 1 " - " ASN J 63 " " NAG v 1 " - " ASN J 75 " " NAG w 1 " - " ASN J 103 " " NAG x 1 " - " ASN M 63 " " NAG y 1 " - " ASN M 75 " " NAG z 1 " - " ASN M 103 " " NAG0A 1 " - " ASN B 103 " " NAG1A 1 " - " ASN E 63 " " NAG2A 1 " - " ASN E 75 " " NAG3A 1 " - " ASN E 103 " " NAG4A 1 " - " ASN K 63 " " NAG5A 1 " - " ASN K 75 " " NAG6A 1 " - " ASN K 103 " " NAG7A 1 " - " ASN N 63 " " NAG8A 1 " - " ASN N 75 " " NAG9A 1 " - " ASN N 103 " " NAGAA 1 " - " ASN Y 75 " " NAGAB 1 " - " ASN Q 63 " " NAGBA 1 " - " ASN Y 103 " " NAGBB 1 " - " ASN Q 75 " " NAGCA 1 " - " ASN b 63 " " NAGCB 1 " - " ASN Q 103 " " NAGDA 1 " - " ASN b 75 " " NAGDB 1 " - " ASN T 63 " " NAGEA 1 " - " ASN b 103 " " NAGEB 1 " - " ASN T 75 " " NAGFA 1 " - " ASN e 63 " " NAGFB 1 " - " ASN T 103 " " NAGGA 1 " - " ASN e 75 " " NAGGB 1 " - " ASN W 63 " " NAGHA 1 " - " ASN e 103 " " NAGHB 1 " - " ASN W 75 " " NAGIA 1 " - " ASN h 63 " " NAGIB 1 " - " ASN W 103 " " NAGJA 1 " - " ASN h 75 " " NAGJB 1 " - " ASN Z 63 " " NAGKA 1 " - " ASN h 103 " " NAGKB 1 " - " ASN Z 75 " " NAGLA 1 " - " ASN I 63 " " NAGLB 1 " - " ASN Z 103 " " NAGMA 1 " - " ASN I 75 " " NAGMB 1 " - " ASN c 63 " " NAGNA 1 " - " ASN I 103 " " NAGNB 1 " - " ASN c 75 " " NAGOA 1 " - " ASN C 63 " " NAGOB 1 " - " ASN c 103 " " NAGPA 1 " - " ASN C 75 " " NAGPB 1 " - " ASN f 63 " " NAGQA 1 " - " ASN C 103 " " NAGQB 1 " - " ASN f 75 " " NAGRA 1 " - " ASN F 63 " " NAGRB 1 " - " ASN f 103 " " NAGSA 1 " - " ASN F 75 " " NAGSB 1 " - " ASN i 63 " " NAGTA 1 " - " ASN F 103 " " NAGTB 1 " - " ASN i 75 " " NAGUA 1 " - " ASN L 63 " " NAGUB 1 " - " ASN i 103 " " NAGVA 1 " - " ASN L 75 " " NAGVB 1 " - " ASN l 63 " " NAGWA 1 " - " ASN L 103 " " NAGWB 1 " - " ASN l 75 " " NAGXA 1 " - " ASN O 63 " " NAGXB 1 " - " ASN l 103 " " NAGYA 1 " - " ASN O 75 " " NAGZA 1 " - " ASN O 103 " " NAGaA 1 " - " ASN R 63 " " NAGbA 1 " - " ASN R 75 " " NAGcA 1 " - " ASN R 103 " " NAGdA 1 " - " ASN U 63 " " NAGeA 1 " - " ASN U 75 " " NAGfA 1 " - " ASN U 103 " " NAGgA 1 " - " ASN X 63 " " NAGhA 1 " - " ASN X 75 " " NAGiA 1 " - " ASN X 103 " " NAGjA 1 " - " ASN a 63 " " NAGkA 1 " - " ASN a 75 " " NAGlA 1 " - " ASN a 103 " " NAGmA 1 " - " ASN d 63 " " NAGnA 1 " - " ASN d 75 " " NAGoA 1 " - " ASN d 103 " " NAGpA 1 " - " ASN g 63 " " NAGqA 1 " - " ASN g 75 " " NAGrA 1 " - " ASN g 103 " " NAGsA 1 " - " ASN j 63 " " NAGtA 1 " - " ASN j 75 " " NAGuA 1 " - " ASN j 103 " " NAGvA 1 " - " ASN H 63 " " NAGwA 1 " - " ASN H 75 " " NAGxA 1 " - " ASN H 103 " " NAGyA 1 " - " ASN B 63 " " NAGzA 1 " - " ASN B 75 " Time building additional restraints: 5.43 Conformation dependent library (CDL) restraints added in 1.7 seconds Enol-peptide restraints added in 476.8 nanoseconds 10286 Ramachandran restraints generated. 5143 Oldfield, 0 Emsley, 5143 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 9176 Finding SS restraints... Secondary structure from input PDB file: 49 helices and 37 sheets defined 23.7% alpha, 42.8% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 1.29 Creating SS restraints... Processing helix chain 'G' and resid 16 through 48 removed outlier: 3.919A pdb=" N ILE G 20 " --> pdb=" O LEU G 16 " (cutoff:3.500A) removed outlier: 4.231A pdb=" N ILE G 44 " --> pdb=" O ALA G 40 " (cutoff:3.500A) Proline residue: G 45 - end of helix removed outlier: 4.076A pdb=" N SER G 48 " --> pdb=" O ILE G 44 " (cutoff:3.500A) Processing helix chain 'G' and resid 49 through 51 No H-bonds generated for 'chain 'G' and resid 49 through 51' Processing helix chain 'A' and resid 17 through 48 removed outlier: 4.237A pdb=" N ILE A 44 " --> pdb=" O ALA A 40 " (cutoff:3.500A) Proline residue: A 45 - end of helix removed outlier: 4.078A pdb=" N SER A 48 " --> pdb=" O ILE A 44 " (cutoff:3.500A) Processing helix chain 'A' and resid 49 through 51 No H-bonds generated for 'chain 'A' and resid 49 through 51' Processing helix chain 'D' and resid 17 through 48 removed outlier: 4.235A pdb=" N ILE D 44 " --> pdb=" O ALA D 40 " (cutoff:3.500A) Proline residue: D 45 - end of helix removed outlier: 4.078A pdb=" N SER D 48 " --> pdb=" O ILE D 44 " (cutoff:3.500A) Processing helix chain 'D' and resid 49 through 51 No H-bonds generated for 'chain 'D' and resid 49 through 51' Processing helix chain 'J' and resid 17 through 48 removed outlier: 4.230A pdb=" N ILE J 44 " --> pdb=" O ALA J 40 " (cutoff:3.500A) Proline residue: J 45 - end of helix removed outlier: 4.073A pdb=" N SER J 48 " --> pdb=" O ILE J 44 " (cutoff:3.500A) Processing helix chain 'J' and resid 49 through 51 No H-bonds generated for 'chain 'J' and resid 49 through 51' Processing helix chain 'M' and resid 17 through 48 removed outlier: 4.231A pdb=" N ILE M 44 " --> pdb=" O ALA M 40 " (cutoff:3.500A) Proline residue: M 45 - end of helix removed outlier: 4.075A pdb=" N SER M 48 " --> pdb=" O ILE M 44 " (cutoff:3.500A) Processing helix chain 'M' and resid 49 through 51 No H-bonds generated for 'chain 'M' and resid 49 through 51' Processing helix chain 'P' and resid 17 through 48 removed outlier: 4.231A pdb=" N ILE P 44 " --> pdb=" O ALA P 40 " (cutoff:3.500A) Proline residue: P 45 - end of helix removed outlier: 4.074A pdb=" N SER P 48 " --> pdb=" O ILE P 44 " (cutoff:3.500A) Processing helix chain 'P' and resid 49 through 51 No H-bonds generated for 'chain 'P' and resid 49 through 51' Processing helix chain 'S' and resid 17 through 48 removed outlier: 4.231A pdb=" N ILE S 44 " --> pdb=" O ALA S 40 " (cutoff:3.500A) Proline residue: S 45 - end of helix removed outlier: 4.074A pdb=" N SER S 48 " --> pdb=" O ILE S 44 " (cutoff:3.500A) Processing helix chain 'S' and resid 49 through 51 No H-bonds generated for 'chain 'S' and resid 49 through 51' Processing helix chain 'V' and resid 17 through 48 removed outlier: 4.235A pdb=" N ILE V 44 " --> pdb=" O ALA V 40 " (cutoff:3.500A) Proline residue: V 45 - end of helix removed outlier: 4.074A pdb=" N SER V 48 " --> pdb=" O ILE V 44 " (cutoff:3.500A) Processing helix chain 'V' and resid 49 through 51 No H-bonds generated for 'chain 'V' and resid 49 through 51' Processing helix chain 'Y' and resid 17 through 48 removed outlier: 4.233A pdb=" N ILE Y 44 " --> pdb=" O ALA Y 40 " (cutoff:3.500A) Proline residue: Y 45 - end of helix removed outlier: 4.074A pdb=" N SER Y 48 " --> pdb=" O ILE Y 44 " (cutoff:3.500A) Processing helix chain 'Y' and resid 49 through 51 No H-bonds generated for 'chain 'Y' and resid 49 through 51' Processing helix chain 'b' and resid 17 through 48 removed outlier: 4.234A pdb=" N ILE b 44 " --> pdb=" O ALA b 40 " (cutoff:3.500A) Proline residue: b 45 - end of helix removed outlier: 4.078A pdb=" N SER b 48 " --> pdb=" O ILE b 44 " (cutoff:3.500A) Processing helix chain 'b' and resid 49 through 51 No H-bonds generated for 'chain 'b' and resid 49 through 51' Processing helix chain 'e' and resid 17 through 48 removed outlier: 4.231A pdb=" N ILE e 44 " --> pdb=" O ALA e 40 " (cutoff:3.500A) Proline residue: e 45 - end of helix removed outlier: 4.080A pdb=" N SER e 48 " --> pdb=" O ILE e 44 " (cutoff:3.500A) Processing helix chain 'e' and resid 49 through 51 No H-bonds generated for 'chain 'e' and resid 49 through 51' Processing helix chain 'h' and resid 17 through 48 removed outlier: 4.236A pdb=" N ILE h 44 " --> pdb=" O ALA h 40 " (cutoff:3.500A) Proline residue: h 45 - end of helix removed outlier: 4.081A pdb=" N SER h 48 " --> pdb=" O ILE h 44 " (cutoff:3.500A) Processing helix chain 'h' and resid 49 through 51 No H-bonds generated for 'chain 'h' and resid 49 through 51' Processing helix chain 'I' and resid 17 through 48 removed outlier: 3.930A pdb=" N ILE I 44 " --> pdb=" O ALA I 40 " (cutoff:3.500A) Proline residue: I 45 - end of helix Processing helix chain 'C' and resid 17 through 48 removed outlier: 3.929A pdb=" N ILE C 44 " --> pdb=" O ALA C 40 " (cutoff:3.500A) Proline residue: C 45 - end of helix Processing helix chain 'F' and resid 17 through 48 removed outlier: 3.928A pdb=" N ILE F 44 " --> pdb=" O ALA F 40 " (cutoff:3.500A) Proline residue: F 45 - end of helix Processing helix chain 'L' and resid 17 through 48 removed outlier: 3.928A pdb=" N ILE L 44 " --> pdb=" O ALA L 40 " (cutoff:3.500A) Proline residue: L 45 - end of helix Processing helix chain 'O' and resid 17 through 48 removed outlier: 3.927A pdb=" N ILE O 44 " --> pdb=" O ALA O 40 " (cutoff:3.500A) Proline residue: O 45 - end of helix Processing helix chain 'R' and resid 17 through 48 removed outlier: 3.926A pdb=" N ILE R 44 " --> pdb=" O ALA R 40 " (cutoff:3.500A) Proline residue: R 45 - end of helix Processing helix chain 'U' and resid 17 through 48 removed outlier: 3.928A pdb=" N ILE U 44 " --> pdb=" O ALA U 40 " (cutoff:3.500A) Proline residue: U 45 - end of helix Processing helix chain 'X' and resid 17 through 48 removed outlier: 3.926A pdb=" N ILE X 44 " --> pdb=" O ALA X 40 " (cutoff:3.500A) Proline residue: X 45 - end of helix Processing helix chain 'a' and resid 17 through 48 removed outlier: 3.925A pdb=" N ILE a 44 " --> pdb=" O ALA a 40 " (cutoff:3.500A) Proline residue: a 45 - end of helix Processing helix chain 'd' and resid 17 through 48 removed outlier: 3.926A pdb=" N ILE d 44 " --> pdb=" O ALA d 40 " (cutoff:3.500A) Proline residue: d 45 - end of helix Processing helix chain 'g' and resid 17 through 48 removed outlier: 3.928A pdb=" N ILE g 44 " --> pdb=" O ALA g 40 " (cutoff:3.500A) Proline residue: g 45 - end of helix Processing helix chain 'j' and resid 17 through 48 removed outlier: 3.932A pdb=" N ILE j 44 " --> pdb=" O ALA j 40 " (cutoff:3.500A) Proline residue: j 45 - end of helix Processing helix chain 'H' and resid 17 through 49 removed outlier: 3.618A pdb=" N PHE H 41 " --> pdb=" O VAL H 37 " (cutoff:3.500A) removed outlier: 3.580A pdb=" N LEU H 43 " --> pdb=" O PHE H 39 " (cutoff:3.500A) removed outlier: 4.215A pdb=" N ILE H 44 " --> pdb=" O ALA H 40 " (cutoff:3.500A) Proline residue: H 45 - end of helix removed outlier: 3.585A pdb=" N SER H 48 " --> pdb=" O ILE H 44 " (cutoff:3.500A) removed outlier: 3.813A pdb=" N ASN H 49 " --> pdb=" O PRO H 45 " (cutoff:3.500A) Processing helix chain 'B' and resid 17 through 49 removed outlier: 3.620A pdb=" N PHE B 41 " --> pdb=" O VAL B 37 " (cutoff:3.500A) removed outlier: 3.578A pdb=" N LEU B 43 " --> pdb=" O PHE B 39 " (cutoff:3.500A) removed outlier: 4.216A pdb=" N ILE B 44 " --> pdb=" O ALA B 40 " (cutoff:3.500A) Proline residue: B 45 - end of helix removed outlier: 3.588A pdb=" N SER B 48 " --> pdb=" O ILE B 44 " (cutoff:3.500A) removed outlier: 3.814A pdb=" N ASN B 49 " --> pdb=" O PRO B 45 " (cutoff:3.500A) Processing helix chain 'E' and resid 17 through 49 removed outlier: 3.620A pdb=" N PHE E 41 " --> pdb=" O VAL E 37 " (cutoff:3.500A) removed outlier: 3.578A pdb=" N LEU E 43 " --> pdb=" O PHE E 39 " (cutoff:3.500A) removed outlier: 4.216A pdb=" N ILE E 44 " --> pdb=" O ALA E 40 " (cutoff:3.500A) Proline residue: E 45 - end of helix removed outlier: 3.586A pdb=" N SER E 48 " --> pdb=" O ILE E 44 " (cutoff:3.500A) removed outlier: 3.814A pdb=" N ASN E 49 " --> pdb=" O PRO E 45 " (cutoff:3.500A) Processing helix chain 'K' and resid 17 through 49 removed outlier: 3.617A pdb=" N PHE K 41 " --> pdb=" O VAL K 37 " (cutoff:3.500A) removed outlier: 3.580A pdb=" N LEU K 43 " --> pdb=" O PHE K 39 " (cutoff:3.500A) removed outlier: 4.215A pdb=" N ILE K 44 " --> pdb=" O ALA K 40 " (cutoff:3.500A) Proline residue: K 45 - end of helix removed outlier: 3.585A pdb=" N SER K 48 " --> pdb=" O ILE K 44 " (cutoff:3.500A) removed outlier: 3.812A pdb=" N ASN K 49 " --> pdb=" O PRO K 45 " (cutoff:3.500A) Processing helix chain 'N' and resid 17 through 49 removed outlier: 3.617A pdb=" N PHE N 41 " --> pdb=" O VAL N 37 " (cutoff:3.500A) removed outlier: 3.579A pdb=" N LEU N 43 " --> pdb=" O PHE N 39 " (cutoff:3.500A) removed outlier: 4.215A pdb=" N ILE N 44 " --> pdb=" O ALA N 40 " (cutoff:3.500A) Proline residue: N 45 - end of helix removed outlier: 3.586A pdb=" N SER N 48 " --> pdb=" O ILE N 44 " (cutoff:3.500A) removed outlier: 3.813A pdb=" N ASN N 49 " --> pdb=" O PRO N 45 " (cutoff:3.500A) Processing helix chain 'Q' and resid 17 through 49 removed outlier: 3.618A pdb=" N PHE Q 41 " --> pdb=" O VAL Q 37 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N LEU Q 43 " --> pdb=" O PHE Q 39 " (cutoff:3.500A) removed outlier: 4.213A pdb=" N ILE Q 44 " --> pdb=" O ALA Q 40 " (cutoff:3.500A) Proline residue: Q 45 - end of helix removed outlier: 3.585A pdb=" N SER Q 48 " --> pdb=" O ILE Q 44 " (cutoff:3.500A) removed outlier: 3.813A pdb=" N ASN Q 49 " --> pdb=" O PRO Q 45 " (cutoff:3.500A) Processing helix chain 'T' and resid 17 through 49 removed outlier: 3.617A pdb=" N PHE T 41 " --> pdb=" O VAL T 37 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N LEU T 43 " --> pdb=" O PHE T 39 " (cutoff:3.500A) removed outlier: 4.214A pdb=" N ILE T 44 " --> pdb=" O ALA T 40 " (cutoff:3.500A) Proline residue: T 45 - end of helix removed outlier: 3.587A pdb=" N SER T 48 " --> pdb=" O ILE T 44 " (cutoff:3.500A) removed outlier: 3.814A pdb=" N ASN T 49 " --> pdb=" O PRO T 45 " (cutoff:3.500A) Processing helix chain 'W' and resid 17 through 49 removed outlier: 3.618A pdb=" N PHE W 41 " --> pdb=" O VAL W 37 " (cutoff:3.500A) removed outlier: 3.578A pdb=" N LEU W 43 " --> pdb=" O PHE W 39 " (cutoff:3.500A) removed outlier: 4.216A pdb=" N ILE W 44 " --> pdb=" O ALA W 40 " (cutoff:3.500A) Proline residue: W 45 - end of helix removed outlier: 3.586A pdb=" N SER W 48 " --> pdb=" O ILE W 44 " (cutoff:3.500A) removed outlier: 3.815A pdb=" N ASN W 49 " --> pdb=" O PRO W 45 " (cutoff:3.500A) Processing helix chain 'Z' and resid 17 through 49 removed outlier: 3.617A pdb=" N PHE Z 41 " --> pdb=" O VAL Z 37 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N LEU Z 43 " --> pdb=" O PHE Z 39 " (cutoff:3.500A) removed outlier: 4.216A pdb=" N ILE Z 44 " --> pdb=" O ALA Z 40 " (cutoff:3.500A) Proline residue: Z 45 - end of helix removed outlier: 3.587A pdb=" N SER Z 48 " --> pdb=" O ILE Z 44 " (cutoff:3.500A) removed outlier: 3.814A pdb=" N ASN Z 49 " --> pdb=" O PRO Z 45 " (cutoff:3.500A) Processing helix chain 'c' and resid 17 through 49 removed outlier: 3.618A pdb=" N PHE c 41 " --> pdb=" O VAL c 37 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N LEU c 43 " --> pdb=" O PHE c 39 " (cutoff:3.500A) removed outlier: 4.214A pdb=" N ILE c 44 " --> pdb=" O ALA c 40 " (cutoff:3.500A) Proline residue: c 45 - end of helix removed outlier: 3.586A pdb=" N SER c 48 " --> pdb=" O ILE c 44 " (cutoff:3.500A) removed outlier: 3.815A pdb=" N ASN c 49 " --> pdb=" O PRO c 45 " (cutoff:3.500A) Processing helix chain 'f' and resid 17 through 49 removed outlier: 3.617A pdb=" N PHE f 41 " --> pdb=" O VAL f 37 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N LEU f 43 " --> pdb=" O PHE f 39 " (cutoff:3.500A) removed outlier: 4.214A pdb=" N ILE f 44 " --> pdb=" O ALA f 40 " (cutoff:3.500A) Proline residue: f 45 - end of helix removed outlier: 3.581A pdb=" N SER f 48 " --> pdb=" O ILE f 44 " (cutoff:3.500A) removed outlier: 3.815A pdb=" N ASN f 49 " --> pdb=" O PRO f 45 " (cutoff:3.500A) Processing helix chain 'i' and resid 17 through 49 removed outlier: 3.618A pdb=" N PHE i 41 " --> pdb=" O VAL i 37 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N LEU i 43 " --> pdb=" O PHE i 39 " (cutoff:3.500A) removed outlier: 4.219A pdb=" N ILE i 44 " --> pdb=" O ALA i 40 " (cutoff:3.500A) Proline residue: i 45 - end of helix removed outlier: 3.582A pdb=" N SER i 48 " --> pdb=" O ILE i 44 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N ASN i 49 " --> pdb=" O PRO i 45 " (cutoff:3.500A) Processing helix chain 'l' and resid 17 through 49 removed outlier: 3.617A pdb=" N PHE l 41 " --> pdb=" O VAL l 37 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N LEU l 43 " --> pdb=" O PHE l 39 " (cutoff:3.500A) removed outlier: 4.216A pdb=" N ILE l 44 " --> pdb=" O ALA l 40 " (cutoff:3.500A) Proline residue: l 45 - end of helix removed outlier: 3.582A pdb=" N SER l 48 " --> pdb=" O ILE l 44 " (cutoff:3.500A) removed outlier: 3.814A pdb=" N ASN l 49 " --> pdb=" O PRO l 45 " (cutoff:3.500A) Processing sheet with id=AA1, first strand: chain 'G' and resid 108 through 109 removed outlier: 6.834A pdb=" N TYR G 141 " --> pdb=" O THR G 91 " (cutoff:3.500A) removed outlier: 4.565A pdb=" N ILE G 93 " --> pdb=" O THR G 139 " (cutoff:3.500A) removed outlier: 6.640A pdb=" N THR G 139 " --> pdb=" O ILE G 93 " (cutoff:3.500A) removed outlier: 4.911A pdb=" N ILE G 95 " --> pdb=" O THR G 137 " (cutoff:3.500A) removed outlier: 7.150A pdb=" N THR G 137 " --> pdb=" O ILE G 95 " (cutoff:3.500A) removed outlier: 7.495A pdb=" N GLY G 147 " --> pdb=" O ILE G 53 " (cutoff:3.500A) removed outlier: 8.055A pdb=" N VAL G 55 " --> pdb=" O GLY G 147 " (cutoff:3.500A) removed outlier: 7.721A pdb=" N GLY G 57 " --> pdb=" O PRO G 149 " (cutoff:3.500A) removed outlier: 4.905A pdb=" N THR G 151 " --> pdb=" O GLY G 57 " (cutoff:3.500A) removed outlier: 7.427A pdb=" N LEU G 56 " --> pdb=" O LYS G 81 " (cutoff:3.500A) removed outlier: 7.500A pdb=" N LYS G 81 " --> pdb=" O LEU G 56 " (cutoff:3.500A) removed outlier: 7.482A pdb=" N SER G 58 " --> pdb=" O THR G 79 " (cutoff:3.500A) removed outlier: 5.412A pdb=" N THR G 79 " --> pdb=" O SER G 58 " (cutoff:3.500A) removed outlier: 4.742A pdb=" N GLU G 120 " --> pdb=" O ASN G 103 " (cutoff:3.500A) removed outlier: 4.326A pdb=" N ILE G 93 " --> pdb=" O PHE G 100 " (cutoff:3.500A) removed outlier: 5.852A pdb=" N ILE G 102 " --> pdb=" O THR G 91 " (cutoff:3.500A) removed outlier: 9.046A pdb=" N THR G 91 " --> pdb=" O ILE G 102 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'A' and resid 108 through 109 removed outlier: 6.836A pdb=" N TYR A 141 " --> pdb=" O THR A 91 " (cutoff:3.500A) removed outlier: 4.562A pdb=" N ILE A 93 " --> pdb=" O THR A 139 " (cutoff:3.500A) removed outlier: 6.641A pdb=" N THR A 139 " --> pdb=" O ILE A 93 " (cutoff:3.500A) removed outlier: 4.911A pdb=" N ILE A 95 " --> pdb=" O THR A 137 " (cutoff:3.500A) removed outlier: 7.155A pdb=" N THR A 137 " --> pdb=" O ILE A 95 " (cutoff:3.500A) removed outlier: 7.492A pdb=" N GLY A 147 " --> pdb=" O ILE A 53 " (cutoff:3.500A) removed outlier: 8.054A pdb=" N VAL A 55 " --> pdb=" O GLY A 147 " (cutoff:3.500A) removed outlier: 7.722A pdb=" N GLY A 57 " --> pdb=" O PRO A 149 " (cutoff:3.500A) removed outlier: 4.898A pdb=" N THR A 151 " --> pdb=" O GLY A 57 " (cutoff:3.500A) removed outlier: 7.423A pdb=" N LEU A 56 " --> pdb=" O LYS A 81 " (cutoff:3.500A) removed outlier: 7.504A pdb=" N LYS A 81 " --> pdb=" O LEU A 56 " (cutoff:3.500A) removed outlier: 7.484A pdb=" N SER A 58 " --> pdb=" O THR A 79 " (cutoff:3.500A) removed outlier: 5.408A pdb=" N THR A 79 " --> pdb=" O SER A 58 " (cutoff:3.500A) removed outlier: 4.744A pdb=" N GLU A 120 " --> pdb=" O ASN A 103 " (cutoff:3.500A) removed outlier: 4.331A pdb=" N ILE A 93 " --> pdb=" O PHE A 100 " (cutoff:3.500A) removed outlier: 5.850A pdb=" N ILE A 102 " --> pdb=" O THR A 91 " (cutoff:3.500A) removed outlier: 9.046A pdb=" N THR A 91 " --> pdb=" O ILE A 102 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'D' and resid 108 through 109 removed outlier: 6.836A pdb=" N TYR D 141 " --> pdb=" O THR D 91 " (cutoff:3.500A) removed outlier: 4.564A pdb=" N ILE D 93 " --> pdb=" O THR D 139 " (cutoff:3.500A) removed outlier: 6.641A pdb=" N THR D 139 " --> pdb=" O ILE D 93 " (cutoff:3.500A) removed outlier: 4.910A pdb=" N ILE D 95 " --> pdb=" O THR D 137 " (cutoff:3.500A) removed outlier: 7.151A pdb=" N THR D 137 " --> pdb=" O ILE D 95 " (cutoff:3.500A) removed outlier: 7.496A pdb=" N GLY D 147 " --> pdb=" O ILE D 53 " (cutoff:3.500A) removed outlier: 8.060A pdb=" N VAL D 55 " --> pdb=" O GLY D 147 " (cutoff:3.500A) removed outlier: 7.726A pdb=" N GLY D 57 " --> pdb=" O PRO D 149 " (cutoff:3.500A) removed outlier: 4.903A pdb=" N THR D 151 " --> pdb=" O GLY D 57 " (cutoff:3.500A) removed outlier: 7.425A pdb=" N LEU D 56 " --> pdb=" O LYS D 81 " (cutoff:3.500A) removed outlier: 7.500A pdb=" N LYS D 81 " --> pdb=" O LEU D 56 " (cutoff:3.500A) removed outlier: 7.478A pdb=" N SER D 58 " --> pdb=" O THR D 79 " (cutoff:3.500A) removed outlier: 5.404A pdb=" N THR D 79 " --> pdb=" O SER D 58 " (cutoff:3.500A) removed outlier: 4.743A pdb=" N GLU D 120 " --> pdb=" O ASN D 103 " (cutoff:3.500A) removed outlier: 4.327A pdb=" N ILE D 93 " --> pdb=" O PHE D 100 " (cutoff:3.500A) removed outlier: 5.849A pdb=" N ILE D 102 " --> pdb=" O THR D 91 " (cutoff:3.500A) removed outlier: 9.044A pdb=" N THR D 91 " --> pdb=" O ILE D 102 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'J' and resid 108 through 109 removed outlier: 6.833A pdb=" N TYR J 141 " --> pdb=" O THR J 91 " (cutoff:3.500A) removed outlier: 4.565A pdb=" N ILE J 93 " --> pdb=" O THR J 139 " (cutoff:3.500A) removed outlier: 6.641A pdb=" N THR J 139 " --> pdb=" O ILE J 93 " (cutoff:3.500A) removed outlier: 4.911A pdb=" N ILE J 95 " --> pdb=" O THR J 137 " (cutoff:3.500A) removed outlier: 7.150A pdb=" N THR J 137 " --> pdb=" O ILE J 95 " (cutoff:3.500A) removed outlier: 7.497A pdb=" N GLY J 147 " --> pdb=" O ILE J 53 " (cutoff:3.500A) removed outlier: 8.054A pdb=" N VAL J 55 " --> pdb=" O GLY J 147 " (cutoff:3.500A) removed outlier: 7.715A pdb=" N GLY J 57 " --> pdb=" O PRO J 149 " (cutoff:3.500A) removed outlier: 4.907A pdb=" N THR J 151 " --> pdb=" O GLY J 57 " (cutoff:3.500A) removed outlier: 7.429A pdb=" N LEU J 56 " --> pdb=" O LYS J 81 " (cutoff:3.500A) removed outlier: 7.503A pdb=" N LYS J 81 " --> pdb=" O LEU J 56 " (cutoff:3.500A) removed outlier: 7.481A pdb=" N SER J 58 " --> pdb=" O THR J 79 " (cutoff:3.500A) removed outlier: 5.407A pdb=" N THR J 79 " --> pdb=" O SER J 58 " (cutoff:3.500A) removed outlier: 4.739A pdb=" N GLU J 120 " --> pdb=" O ASN J 103 " (cutoff:3.500A) removed outlier: 4.324A pdb=" N ILE J 93 " --> pdb=" O PHE J 100 " (cutoff:3.500A) removed outlier: 5.855A pdb=" N ILE J 102 " --> pdb=" O THR J 91 " (cutoff:3.500A) removed outlier: 9.045A pdb=" N THR J 91 " --> pdb=" O ILE J 102 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'M' and resid 108 through 109 removed outlier: 6.833A pdb=" N TYR M 141 " --> pdb=" O THR M 91 " (cutoff:3.500A) removed outlier: 4.564A pdb=" N ILE M 93 " --> pdb=" O THR M 139 " (cutoff:3.500A) removed outlier: 6.643A pdb=" N THR M 139 " --> pdb=" O ILE M 93 " (cutoff:3.500A) removed outlier: 4.911A pdb=" N ILE M 95 " --> pdb=" O THR M 137 " (cutoff:3.500A) removed outlier: 7.149A pdb=" N THR M 137 " --> pdb=" O ILE M 95 " (cutoff:3.500A) removed outlier: 7.498A pdb=" N GLY M 147 " --> pdb=" O ILE M 53 " (cutoff:3.500A) removed outlier: 8.058A pdb=" N VAL M 55 " --> pdb=" O GLY M 147 " (cutoff:3.500A) removed outlier: 7.711A pdb=" N GLY M 57 " --> pdb=" O PRO M 149 " (cutoff:3.500A) removed outlier: 4.899A pdb=" N THR M 151 " --> pdb=" O GLY M 57 " (cutoff:3.500A) removed outlier: 7.427A pdb=" N LEU M 56 " --> pdb=" O LYS M 81 " (cutoff:3.500A) removed outlier: 7.505A pdb=" N LYS M 81 " --> pdb=" O LEU M 56 " (cutoff:3.500A) removed outlier: 7.482A pdb=" N SER M 58 " --> pdb=" O THR M 79 " (cutoff:3.500A) removed outlier: 5.410A pdb=" N THR M 79 " --> pdb=" O SER M 58 " (cutoff:3.500A) removed outlier: 4.738A pdb=" N GLU M 120 " --> pdb=" O ASN M 103 " (cutoff:3.500A) removed outlier: 4.330A pdb=" N ILE M 93 " --> pdb=" O PHE M 100 " (cutoff:3.500A) removed outlier: 5.856A pdb=" N ILE M 102 " --> pdb=" O THR M 91 " (cutoff:3.500A) removed outlier: 9.047A pdb=" N THR M 91 " --> pdb=" O ILE M 102 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'P' and resid 108 through 109 removed outlier: 6.831A pdb=" N TYR P 141 " --> pdb=" O THR P 91 " (cutoff:3.500A) removed outlier: 4.564A pdb=" N ILE P 93 " --> pdb=" O THR P 139 " (cutoff:3.500A) removed outlier: 6.642A pdb=" N THR P 139 " --> pdb=" O ILE P 93 " (cutoff:3.500A) removed outlier: 4.911A pdb=" N ILE P 95 " --> pdb=" O THR P 137 " (cutoff:3.500A) removed outlier: 7.148A pdb=" N THR P 137 " --> pdb=" O ILE P 95 " (cutoff:3.500A) removed outlier: 7.493A pdb=" N GLY P 147 " --> pdb=" O ILE P 53 " (cutoff:3.500A) removed outlier: 8.053A pdb=" N VAL P 55 " --> pdb=" O GLY P 147 " (cutoff:3.500A) removed outlier: 7.715A pdb=" N GLY P 57 " --> pdb=" O PRO P 149 " (cutoff:3.500A) removed outlier: 4.905A pdb=" N THR P 151 " --> pdb=" O GLY P 57 " (cutoff:3.500A) removed outlier: 7.426A pdb=" N LEU P 56 " --> pdb=" O LYS P 81 " (cutoff:3.500A) removed outlier: 7.507A pdb=" N LYS P 81 " --> pdb=" O LEU P 56 " (cutoff:3.500A) removed outlier: 7.483A pdb=" N SER P 58 " --> pdb=" O THR P 79 " (cutoff:3.500A) removed outlier: 5.413A pdb=" N THR P 79 " --> pdb=" O SER P 58 " (cutoff:3.500A) removed outlier: 4.737A pdb=" N GLU P 120 " --> pdb=" O ASN P 103 " (cutoff:3.500A) removed outlier: 4.329A pdb=" N ILE P 93 " --> pdb=" O PHE P 100 " (cutoff:3.500A) removed outlier: 5.857A pdb=" N ILE P 102 " --> pdb=" O THR P 91 " (cutoff:3.500A) removed outlier: 9.048A pdb=" N THR P 91 " --> pdb=" O ILE P 102 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'S' and resid 108 through 109 removed outlier: 6.831A pdb=" N TYR S 141 " --> pdb=" O THR S 91 " (cutoff:3.500A) removed outlier: 4.563A pdb=" N ILE S 93 " --> pdb=" O THR S 139 " (cutoff:3.500A) removed outlier: 6.639A pdb=" N THR S 139 " --> pdb=" O ILE S 93 " (cutoff:3.500A) removed outlier: 4.911A pdb=" N ILE S 95 " --> pdb=" O THR S 137 " (cutoff:3.500A) removed outlier: 7.149A pdb=" N THR S 137 " --> pdb=" O ILE S 95 " (cutoff:3.500A) removed outlier: 7.496A pdb=" N GLY S 147 " --> pdb=" O ILE S 53 " (cutoff:3.500A) removed outlier: 8.056A pdb=" N VAL S 55 " --> pdb=" O GLY S 147 " (cutoff:3.500A) removed outlier: 7.714A pdb=" N GLY S 57 " --> pdb=" O PRO S 149 " (cutoff:3.500A) removed outlier: 4.904A pdb=" N THR S 151 " --> pdb=" O GLY S 57 " (cutoff:3.500A) removed outlier: 7.425A pdb=" N LEU S 56 " --> pdb=" O LYS S 81 " (cutoff:3.500A) removed outlier: 7.507A pdb=" N LYS S 81 " --> pdb=" O LEU S 56 " (cutoff:3.500A) removed outlier: 7.486A pdb=" N SER S 58 " --> pdb=" O THR S 79 " (cutoff:3.500A) removed outlier: 5.422A pdb=" N THR S 79 " --> pdb=" O SER S 58 " (cutoff:3.500A) removed outlier: 4.737A pdb=" N GLU S 120 " --> pdb=" O ASN S 103 " (cutoff:3.500A) removed outlier: 4.329A pdb=" N ILE S 93 " --> pdb=" O PHE S 100 " (cutoff:3.500A) removed outlier: 5.857A pdb=" N ILE S 102 " --> pdb=" O THR S 91 " (cutoff:3.500A) removed outlier: 9.046A pdb=" N THR S 91 " --> pdb=" O ILE S 102 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'V' and resid 108 through 109 removed outlier: 6.832A pdb=" N TYR V 141 " --> pdb=" O THR V 91 " (cutoff:3.500A) removed outlier: 4.565A pdb=" N ILE V 93 " --> pdb=" O THR V 139 " (cutoff:3.500A) removed outlier: 6.639A pdb=" N THR V 139 " --> pdb=" O ILE V 93 " (cutoff:3.500A) removed outlier: 4.912A pdb=" N ILE V 95 " --> pdb=" O THR V 137 " (cutoff:3.500A) removed outlier: 7.152A pdb=" N THR V 137 " --> pdb=" O ILE V 95 " (cutoff:3.500A) removed outlier: 7.497A pdb=" N GLY V 147 " --> pdb=" O ILE V 53 " (cutoff:3.500A) removed outlier: 8.044A pdb=" N VAL V 55 " --> pdb=" O GLY V 147 " (cutoff:3.500A) removed outlier: 7.718A pdb=" N GLY V 57 " --> pdb=" O PRO V 149 " (cutoff:3.500A) removed outlier: 4.902A pdb=" N THR V 151 " --> pdb=" O GLY V 57 " (cutoff:3.500A) removed outlier: 7.426A pdb=" N LEU V 56 " --> pdb=" O LYS V 81 " (cutoff:3.500A) removed outlier: 7.508A pdb=" N LYS V 81 " --> pdb=" O LEU V 56 " (cutoff:3.500A) removed outlier: 7.486A pdb=" N SER V 58 " --> pdb=" O THR V 79 " (cutoff:3.500A) removed outlier: 5.413A pdb=" N THR V 79 " --> pdb=" O SER V 58 " (cutoff:3.500A) removed outlier: 4.738A pdb=" N GLU V 120 " --> pdb=" O ASN V 103 " (cutoff:3.500A) removed outlier: 4.328A pdb=" N ILE V 93 " --> pdb=" O PHE V 100 " (cutoff:3.500A) removed outlier: 5.863A pdb=" N ILE V 102 " --> pdb=" O THR V 91 " (cutoff:3.500A) removed outlier: 9.053A pdb=" N THR V 91 " --> pdb=" O ILE V 102 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'Y' and resid 108 through 109 removed outlier: 6.834A pdb=" N TYR Y 141 " --> pdb=" O THR Y 91 " (cutoff:3.500A) removed outlier: 4.565A pdb=" N ILE Y 93 " --> pdb=" O THR Y 139 " (cutoff:3.500A) removed outlier: 6.643A pdb=" N THR Y 139 " --> pdb=" O ILE Y 93 " (cutoff:3.500A) removed outlier: 4.913A pdb=" N ILE Y 95 " --> pdb=" O THR Y 137 " (cutoff:3.500A) removed outlier: 7.146A pdb=" N THR Y 137 " --> pdb=" O ILE Y 95 " (cutoff:3.500A) removed outlier: 7.498A pdb=" N GLY Y 147 " --> pdb=" O ILE Y 53 " (cutoff:3.500A) removed outlier: 8.045A pdb=" N VAL Y 55 " --> pdb=" O GLY Y 147 " (cutoff:3.500A) removed outlier: 7.704A pdb=" N GLY Y 57 " --> pdb=" O PRO Y 149 " (cutoff:3.500A) removed outlier: 4.892A pdb=" N THR Y 151 " --> pdb=" O GLY Y 57 " (cutoff:3.500A) removed outlier: 7.428A pdb=" N LEU Y 56 " --> pdb=" O LYS Y 81 " (cutoff:3.500A) removed outlier: 7.511A pdb=" N LYS Y 81 " --> pdb=" O LEU Y 56 " (cutoff:3.500A) removed outlier: 7.491A pdb=" N SER Y 58 " --> pdb=" O THR Y 79 " (cutoff:3.500A) removed outlier: 5.414A pdb=" N THR Y 79 " --> pdb=" O SER Y 58 " (cutoff:3.500A) removed outlier: 4.737A pdb=" N GLU Y 120 " --> pdb=" O ASN Y 103 " (cutoff:3.500A) removed outlier: 4.332A pdb=" N ILE Y 93 " --> pdb=" O PHE Y 100 " (cutoff:3.500A) removed outlier: 5.872A pdb=" N ILE Y 102 " --> pdb=" O THR Y 91 " (cutoff:3.500A) removed outlier: 9.058A pdb=" N THR Y 91 " --> pdb=" O ILE Y 102 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain 'b' and resid 108 through 109 removed outlier: 6.835A pdb=" N TYR b 141 " --> pdb=" O THR b 91 " (cutoff:3.500A) removed outlier: 4.566A pdb=" N ILE b 93 " --> pdb=" O THR b 139 " (cutoff:3.500A) removed outlier: 6.644A pdb=" N THR b 139 " --> pdb=" O ILE b 93 " (cutoff:3.500A) removed outlier: 4.912A pdb=" N ILE b 95 " --> pdb=" O THR b 137 " (cutoff:3.500A) removed outlier: 7.147A pdb=" N THR b 137 " --> pdb=" O ILE b 95 " (cutoff:3.500A) removed outlier: 7.496A pdb=" N GLY b 147 " --> pdb=" O ILE b 53 " (cutoff:3.500A) removed outlier: 8.041A pdb=" N VAL b 55 " --> pdb=" O GLY b 147 " (cutoff:3.500A) removed outlier: 7.706A pdb=" N GLY b 57 " --> pdb=" O PRO b 149 " (cutoff:3.500A) removed outlier: 4.888A pdb=" N THR b 151 " --> pdb=" O GLY b 57 " (cutoff:3.500A) removed outlier: 7.428A pdb=" N LEU b 56 " --> pdb=" O LYS b 81 " (cutoff:3.500A) removed outlier: 7.510A pdb=" N LYS b 81 " --> pdb=" O LEU b 56 " (cutoff:3.500A) removed outlier: 7.494A pdb=" N SER b 58 " --> pdb=" O THR b 79 " (cutoff:3.500A) removed outlier: 5.417A pdb=" N THR b 79 " --> pdb=" O SER b 58 " (cutoff:3.500A) removed outlier: 4.737A pdb=" N GLU b 120 " --> pdb=" O ASN b 103 " (cutoff:3.500A) removed outlier: 4.333A pdb=" N ILE b 93 " --> pdb=" O PHE b 100 " (cutoff:3.500A) removed outlier: 5.865A pdb=" N ILE b 102 " --> pdb=" O THR b 91 " (cutoff:3.500A) removed outlier: 9.057A pdb=" N THR b 91 " --> pdb=" O ILE b 102 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain 'e' and resid 108 through 109 removed outlier: 6.836A pdb=" N TYR e 141 " --> pdb=" O THR e 91 " (cutoff:3.500A) removed outlier: 4.565A pdb=" N ILE e 93 " --> pdb=" O THR e 139 " (cutoff:3.500A) removed outlier: 6.644A pdb=" N THR e 139 " --> pdb=" O ILE e 93 " (cutoff:3.500A) removed outlier: 4.913A pdb=" N ILE e 95 " --> pdb=" O THR e 137 " (cutoff:3.500A) removed outlier: 7.153A pdb=" N THR e 137 " --> pdb=" O ILE e 95 " (cutoff:3.500A) removed outlier: 7.500A pdb=" N GLY e 147 " --> pdb=" O ILE e 53 " (cutoff:3.500A) removed outlier: 8.048A pdb=" N VAL e 55 " --> pdb=" O GLY e 147 " (cutoff:3.500A) removed outlier: 7.700A pdb=" N GLY e 57 " --> pdb=" O PRO e 149 " (cutoff:3.500A) removed outlier: 4.888A pdb=" N THR e 151 " --> pdb=" O GLY e 57 " (cutoff:3.500A) removed outlier: 7.425A pdb=" N LEU e 56 " --> pdb=" O LYS e 81 " (cutoff:3.500A) removed outlier: 7.510A pdb=" N LYS e 81 " --> pdb=" O LEU e 56 " (cutoff:3.500A) removed outlier: 7.497A pdb=" N SER e 58 " --> pdb=" O THR e 79 " (cutoff:3.500A) removed outlier: 5.423A pdb=" N THR e 79 " --> pdb=" O SER e 58 " (cutoff:3.500A) removed outlier: 4.738A pdb=" N GLU e 120 " --> pdb=" O ASN e 103 " (cutoff:3.500A) removed outlier: 4.331A pdb=" N ILE e 93 " --> pdb=" O PHE e 100 " (cutoff:3.500A) removed outlier: 5.865A pdb=" N ILE e 102 " --> pdb=" O THR e 91 " (cutoff:3.500A) removed outlier: 9.049A pdb=" N THR e 91 " --> pdb=" O ILE e 102 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'h' and resid 108 through 109 removed outlier: 6.836A pdb=" N TYR h 141 " --> pdb=" O THR h 91 " (cutoff:3.500A) removed outlier: 4.564A pdb=" N ILE h 93 " --> pdb=" O THR h 139 " (cutoff:3.500A) removed outlier: 6.646A pdb=" N THR h 139 " --> pdb=" O ILE h 93 " (cutoff:3.500A) removed outlier: 4.912A pdb=" N ILE h 95 " --> pdb=" O THR h 137 " (cutoff:3.500A) removed outlier: 7.157A pdb=" N THR h 137 " --> pdb=" O ILE h 95 " (cutoff:3.500A) removed outlier: 7.502A pdb=" N GLY h 147 " --> pdb=" O ILE h 53 " (cutoff:3.500A) removed outlier: 8.043A pdb=" N VAL h 55 " --> pdb=" O GLY h 147 " (cutoff:3.500A) removed outlier: 7.695A pdb=" N GLY h 57 " --> pdb=" O PRO h 149 " (cutoff:3.500A) removed outlier: 4.884A pdb=" N THR h 151 " --> pdb=" O GLY h 57 " (cutoff:3.500A) removed outlier: 7.424A pdb=" N LEU h 56 " --> pdb=" O LYS h 81 " (cutoff:3.500A) removed outlier: 7.509A pdb=" N LYS h 81 " --> pdb=" O LEU h 56 " (cutoff:3.500A) removed outlier: 7.496A pdb=" N SER h 58 " --> pdb=" O THR h 79 " (cutoff:3.500A) removed outlier: 5.423A pdb=" N THR h 79 " --> pdb=" O SER h 58 " (cutoff:3.500A) removed outlier: 4.738A pdb=" N GLU h 120 " --> pdb=" O ASN h 103 " (cutoff:3.500A) removed outlier: 4.330A pdb=" N ILE h 93 " --> pdb=" O PHE h 100 " (cutoff:3.500A) removed outlier: 5.862A pdb=" N ILE h 102 " --> pdb=" O THR h 91 " (cutoff:3.500A) removed outlier: 9.052A pdb=" N THR h 91 " --> pdb=" O ILE h 102 " (cutoff:3.500A) Processing sheet with id=AB4, first strand: chain 'I' and resid 108 through 109 removed outlier: 6.811A pdb=" N TYR I 141 " --> pdb=" O THR I 91 " (cutoff:3.500A) removed outlier: 4.482A pdb=" N ILE I 93 " --> pdb=" O THR I 139 " (cutoff:3.500A) removed outlier: 6.552A pdb=" N THR I 139 " --> pdb=" O ILE I 93 " (cutoff:3.500A) removed outlier: 4.911A pdb=" N ILE I 95 " --> pdb=" O THR I 137 " (cutoff:3.500A) removed outlier: 7.246A pdb=" N THR I 137 " --> pdb=" O ILE I 95 " (cutoff:3.500A) removed outlier: 6.175A pdb=" N ALA I 148 " --> pdb=" O ILE I 53 " (cutoff:3.500A) removed outlier: 7.302A pdb=" N VAL I 55 " --> pdb=" O ALA I 148 " (cutoff:3.500A) removed outlier: 7.314A pdb=" N ALA I 150 " --> pdb=" O VAL I 55 " (cutoff:3.500A) removed outlier: 9.713A pdb=" N GLY I 57 " --> pdb=" O ALA I 150 " (cutoff:3.500A) removed outlier: 6.883A pdb=" N LEU I 152 " --> pdb=" O GLY I 57 " (cutoff:3.500A) removed outlier: 6.416A pdb=" N GLY I 59 " --> pdb=" O LEU I 152 " (cutoff:3.500A) removed outlier: 5.910A pdb=" N TYR I 154 " --> pdb=" O GLY I 59 " (cutoff:3.500A) removed outlier: 6.274A pdb=" N ILE I 61 " --> pdb=" O TYR I 154 " (cutoff:3.500A) removed outlier: 4.168A pdb=" N GLY I 156 " --> pdb=" O ILE I 61 " (cutoff:3.500A) removed outlier: 4.266A pdb=" N THR I 79 " --> pdb=" O LEU I 56 " (cutoff:3.500A) removed outlier: 7.673A pdb=" N SER I 58 " --> pdb=" O THR I 77 " (cutoff:3.500A) removed outlier: 7.948A pdb=" N THR I 77 " --> pdb=" O SER I 58 " (cutoff:3.500A) removed outlier: 5.891A pdb=" N THR I 60 " --> pdb=" O ASN I 75 " (cutoff:3.500A) removed outlier: 6.009A pdb=" N ASN I 75 " --> pdb=" O THR I 60 " (cutoff:3.500A) removed outlier: 3.858A pdb=" N ILE I 93 " --> pdb=" O PHE I 100 " (cutoff:3.500A) Processing sheet with id=AB5, first strand: chain 'C' and resid 108 through 109 removed outlier: 6.814A pdb=" N TYR C 141 " --> pdb=" O THR C 91 " (cutoff:3.500A) removed outlier: 4.481A pdb=" N ILE C 93 " --> pdb=" O THR C 139 " (cutoff:3.500A) removed outlier: 6.551A pdb=" N THR C 139 " --> pdb=" O ILE C 93 " (cutoff:3.500A) removed outlier: 4.913A pdb=" N ILE C 95 " --> pdb=" O THR C 137 " (cutoff:3.500A) removed outlier: 7.243A pdb=" N THR C 137 " --> pdb=" O ILE C 95 " (cutoff:3.500A) removed outlier: 6.177A pdb=" N ALA C 148 " --> pdb=" O ILE C 53 " (cutoff:3.500A) removed outlier: 7.307A pdb=" N VAL C 55 " --> pdb=" O ALA C 148 " (cutoff:3.500A) removed outlier: 7.321A pdb=" N ALA C 150 " --> pdb=" O VAL C 55 " (cutoff:3.500A) removed outlier: 9.712A pdb=" N GLY C 57 " --> pdb=" O ALA C 150 " (cutoff:3.500A) removed outlier: 6.884A pdb=" N LEU C 152 " --> pdb=" O GLY C 57 " (cutoff:3.500A) removed outlier: 6.416A pdb=" N GLY C 59 " --> pdb=" O LEU C 152 " (cutoff:3.500A) removed outlier: 5.908A pdb=" N TYR C 154 " --> pdb=" O GLY C 59 " (cutoff:3.500A) removed outlier: 6.278A pdb=" N ILE C 61 " --> pdb=" O TYR C 154 " (cutoff:3.500A) removed outlier: 4.167A pdb=" N GLY C 156 " --> pdb=" O ILE C 61 " (cutoff:3.500A) removed outlier: 4.262A pdb=" N THR C 79 " --> pdb=" O LEU C 56 " (cutoff:3.500A) removed outlier: 7.671A pdb=" N SER C 58 " --> pdb=" O THR C 77 " (cutoff:3.500A) removed outlier: 7.950A pdb=" N THR C 77 " --> pdb=" O SER C 58 " (cutoff:3.500A) removed outlier: 5.889A pdb=" N THR C 60 " --> pdb=" O ASN C 75 " (cutoff:3.500A) removed outlier: 6.006A pdb=" N ASN C 75 " --> pdb=" O THR C 60 " (cutoff:3.500A) removed outlier: 3.858A pdb=" N ILE C 93 " --> pdb=" O PHE C 100 " (cutoff:3.500A) Processing sheet with id=AB6, first strand: chain 'F' and resid 108 through 109 removed outlier: 6.813A pdb=" N TYR F 141 " --> pdb=" O THR F 91 " (cutoff:3.500A) removed outlier: 4.480A pdb=" N ILE F 93 " --> pdb=" O THR F 139 " (cutoff:3.500A) removed outlier: 6.551A pdb=" N THR F 139 " --> pdb=" O ILE F 93 " (cutoff:3.500A) removed outlier: 4.913A pdb=" N ILE F 95 " --> pdb=" O THR F 137 " (cutoff:3.500A) removed outlier: 7.247A pdb=" N THR F 137 " --> pdb=" O ILE F 95 " (cutoff:3.500A) removed outlier: 6.171A pdb=" N ALA F 148 " --> pdb=" O ILE F 53 " (cutoff:3.500A) removed outlier: 7.304A pdb=" N VAL F 55 " --> pdb=" O ALA F 148 " (cutoff:3.500A) removed outlier: 7.321A pdb=" N ALA F 150 " --> pdb=" O VAL F 55 " (cutoff:3.500A) removed outlier: 9.714A pdb=" N GLY F 57 " --> pdb=" O ALA F 150 " (cutoff:3.500A) removed outlier: 6.886A pdb=" N LEU F 152 " --> pdb=" O GLY F 57 " (cutoff:3.500A) removed outlier: 6.415A pdb=" N GLY F 59 " --> pdb=" O LEU F 152 " (cutoff:3.500A) removed outlier: 5.910A pdb=" N TYR F 154 " --> pdb=" O GLY F 59 " (cutoff:3.500A) removed outlier: 6.276A pdb=" N ILE F 61 " --> pdb=" O TYR F 154 " (cutoff:3.500A) removed outlier: 4.167A pdb=" N GLY F 156 " --> pdb=" O ILE F 61 " (cutoff:3.500A) removed outlier: 4.265A pdb=" N THR F 79 " --> pdb=" O LEU F 56 " (cutoff:3.500A) removed outlier: 7.672A pdb=" N SER F 58 " --> pdb=" O THR F 77 " (cutoff:3.500A) removed outlier: 7.949A pdb=" N THR F 77 " --> pdb=" O SER F 58 " (cutoff:3.500A) removed outlier: 5.890A pdb=" N THR F 60 " --> pdb=" O ASN F 75 " (cutoff:3.500A) removed outlier: 6.008A pdb=" N ASN F 75 " --> pdb=" O THR F 60 " (cutoff:3.500A) removed outlier: 3.858A pdb=" N ILE F 93 " --> pdb=" O PHE F 100 " (cutoff:3.500A) Processing sheet with id=AB7, first strand: chain 'L' and resid 108 through 109 removed outlier: 6.812A pdb=" N TYR L 141 " --> pdb=" O THR L 91 " (cutoff:3.500A) removed outlier: 4.481A pdb=" N ILE L 93 " --> pdb=" O THR L 139 " (cutoff:3.500A) removed outlier: 6.551A pdb=" N THR L 139 " --> pdb=" O ILE L 93 " (cutoff:3.500A) removed outlier: 4.910A pdb=" N ILE L 95 " --> pdb=" O THR L 137 " (cutoff:3.500A) removed outlier: 7.245A pdb=" N THR L 137 " --> pdb=" O ILE L 95 " (cutoff:3.500A) removed outlier: 6.177A pdb=" N ALA L 148 " --> pdb=" O ILE L 53 " (cutoff:3.500A) removed outlier: 7.303A pdb=" N VAL L 55 " --> pdb=" O ALA L 148 " (cutoff:3.500A) removed outlier: 7.309A pdb=" N ALA L 150 " --> pdb=" O VAL L 55 " (cutoff:3.500A) removed outlier: 9.716A pdb=" N GLY L 57 " --> pdb=" O ALA L 150 " (cutoff:3.500A) removed outlier: 6.885A pdb=" N LEU L 152 " --> pdb=" O GLY L 57 " (cutoff:3.500A) removed outlier: 6.414A pdb=" N GLY L 59 " --> pdb=" O LEU L 152 " (cutoff:3.500A) removed outlier: 5.909A pdb=" N TYR L 154 " --> pdb=" O GLY L 59 " (cutoff:3.500A) removed outlier: 6.273A pdb=" N ILE L 61 " --> pdb=" O TYR L 154 " (cutoff:3.500A) removed outlier: 4.167A pdb=" N GLY L 156 " --> pdb=" O ILE L 61 " (cutoff:3.500A) removed outlier: 4.268A pdb=" N THR L 79 " --> pdb=" O LEU L 56 " (cutoff:3.500A) removed outlier: 7.673A pdb=" N SER L 58 " --> pdb=" O THR L 77 " (cutoff:3.500A) removed outlier: 7.950A pdb=" N THR L 77 " --> pdb=" O SER L 58 " (cutoff:3.500A) removed outlier: 5.891A pdb=" N THR L 60 " --> pdb=" O ASN L 75 " (cutoff:3.500A) removed outlier: 6.009A pdb=" N ASN L 75 " --> pdb=" O THR L 60 " (cutoff:3.500A) removed outlier: 3.857A pdb=" N ILE L 93 " --> pdb=" O PHE L 100 " (cutoff:3.500A) Processing sheet with id=AB8, first strand: chain 'O' and resid 108 through 109 removed outlier: 6.813A pdb=" N TYR O 141 " --> pdb=" O THR O 91 " (cutoff:3.500A) removed outlier: 4.482A pdb=" N ILE O 93 " --> pdb=" O THR O 139 " (cutoff:3.500A) removed outlier: 6.553A pdb=" N THR O 139 " --> pdb=" O ILE O 93 " (cutoff:3.500A) removed outlier: 4.910A pdb=" N ILE O 95 " --> pdb=" O THR O 137 " (cutoff:3.500A) removed outlier: 7.242A pdb=" N THR O 137 " --> pdb=" O ILE O 95 " (cutoff:3.500A) removed outlier: 6.177A pdb=" N ALA O 148 " --> pdb=" O ILE O 53 " (cutoff:3.500A) removed outlier: 7.304A pdb=" N VAL O 55 " --> pdb=" O ALA O 148 " (cutoff:3.500A) removed outlier: 7.314A pdb=" N ALA O 150 " --> pdb=" O VAL O 55 " (cutoff:3.500A) removed outlier: 9.716A pdb=" N GLY O 57 " --> pdb=" O ALA O 150 " (cutoff:3.500A) removed outlier: 6.889A pdb=" N LEU O 152 " --> pdb=" O GLY O 57 " (cutoff:3.500A) removed outlier: 6.418A pdb=" N GLY O 59 " --> pdb=" O LEU O 152 " (cutoff:3.500A) removed outlier: 5.909A pdb=" N TYR O 154 " --> pdb=" O GLY O 59 " (cutoff:3.500A) removed outlier: 6.274A pdb=" N ILE O 61 " --> pdb=" O TYR O 154 " (cutoff:3.500A) removed outlier: 4.166A pdb=" N GLY O 156 " --> pdb=" O ILE O 61 " (cutoff:3.500A) removed outlier: 4.269A pdb=" N THR O 79 " --> pdb=" O LEU O 56 " (cutoff:3.500A) removed outlier: 7.670A pdb=" N SER O 58 " --> pdb=" O THR O 77 " (cutoff:3.500A) removed outlier: 7.949A pdb=" N THR O 77 " --> pdb=" O SER O 58 " (cutoff:3.500A) removed outlier: 5.892A pdb=" N THR O 60 " --> pdb=" O ASN O 75 " (cutoff:3.500A) removed outlier: 6.010A pdb=" N ASN O 75 " --> pdb=" O THR O 60 " (cutoff:3.500A) removed outlier: 3.856A pdb=" N ILE O 93 " --> pdb=" O PHE O 100 " (cutoff:3.500A) Processing sheet with id=AB9, first strand: chain 'R' and resid 108 through 109 removed outlier: 6.813A pdb=" N TYR R 141 " --> pdb=" O THR R 91 " (cutoff:3.500A) removed outlier: 4.481A pdb=" N ILE R 93 " --> pdb=" O THR R 139 " (cutoff:3.500A) removed outlier: 6.551A pdb=" N THR R 139 " --> pdb=" O ILE R 93 " (cutoff:3.500A) removed outlier: 4.911A pdb=" N ILE R 95 " --> pdb=" O THR R 137 " (cutoff:3.500A) removed outlier: 7.243A pdb=" N THR R 137 " --> pdb=" O ILE R 95 " (cutoff:3.500A) removed outlier: 6.176A pdb=" N ALA R 148 " --> pdb=" O ILE R 53 " (cutoff:3.500A) removed outlier: 7.301A pdb=" N VAL R 55 " --> pdb=" O ALA R 148 " (cutoff:3.500A) removed outlier: 7.308A pdb=" N ALA R 150 " --> pdb=" O VAL R 55 " (cutoff:3.500A) removed outlier: 9.717A pdb=" N GLY R 57 " --> pdb=" O ALA R 150 " (cutoff:3.500A) removed outlier: 6.892A pdb=" N LEU R 152 " --> pdb=" O GLY R 57 " (cutoff:3.500A) removed outlier: 6.416A pdb=" N GLY R 59 " --> pdb=" O LEU R 152 " (cutoff:3.500A) removed outlier: 5.909A pdb=" N TYR R 154 " --> pdb=" O GLY R 59 " (cutoff:3.500A) removed outlier: 6.276A pdb=" N ILE R 61 " --> pdb=" O TYR R 154 " (cutoff:3.500A) removed outlier: 4.167A pdb=" N GLY R 156 " --> pdb=" O ILE R 61 " (cutoff:3.500A) removed outlier: 4.270A pdb=" N THR R 79 " --> pdb=" O LEU R 56 " (cutoff:3.500A) removed outlier: 7.667A pdb=" N SER R 58 " --> pdb=" O THR R 77 " (cutoff:3.500A) removed outlier: 7.950A pdb=" N THR R 77 " --> pdb=" O SER R 58 " (cutoff:3.500A) removed outlier: 5.890A pdb=" N THR R 60 " --> pdb=" O ASN R 75 " (cutoff:3.500A) removed outlier: 6.010A pdb=" N ASN R 75 " --> pdb=" O THR R 60 " (cutoff:3.500A) removed outlier: 3.857A pdb=" N ILE R 93 " --> pdb=" O PHE R 100 " (cutoff:3.500A) Processing sheet with id=AC1, first strand: chain 'U' and resid 108 through 109 removed outlier: 6.815A pdb=" N TYR U 141 " --> pdb=" O THR U 91 " (cutoff:3.500A) removed outlier: 4.481A pdb=" N ILE U 93 " --> pdb=" O THR U 139 " (cutoff:3.500A) removed outlier: 6.552A pdb=" N THR U 139 " --> pdb=" O ILE U 93 " (cutoff:3.500A) removed outlier: 4.911A pdb=" N ILE U 95 " --> pdb=" O THR U 137 " (cutoff:3.500A) removed outlier: 7.243A pdb=" N THR U 137 " --> pdb=" O ILE U 95 " (cutoff:3.500A) removed outlier: 6.180A pdb=" N ALA U 148 " --> pdb=" O ILE U 53 " (cutoff:3.500A) removed outlier: 7.302A pdb=" N VAL U 55 " --> pdb=" O ALA U 148 " (cutoff:3.500A) removed outlier: 7.312A pdb=" N ALA U 150 " --> pdb=" O VAL U 55 " (cutoff:3.500A) removed outlier: 9.710A pdb=" N GLY U 57 " --> pdb=" O ALA U 150 " (cutoff:3.500A) removed outlier: 6.887A pdb=" N LEU U 152 " --> pdb=" O GLY U 57 " (cutoff:3.500A) removed outlier: 6.414A pdb=" N GLY U 59 " --> pdb=" O LEU U 152 " (cutoff:3.500A) removed outlier: 5.907A pdb=" N TYR U 154 " --> pdb=" O GLY U 59 " (cutoff:3.500A) removed outlier: 6.277A pdb=" N ILE U 61 " --> pdb=" O TYR U 154 " (cutoff:3.500A) removed outlier: 4.168A pdb=" N GLY U 156 " --> pdb=" O ILE U 61 " (cutoff:3.500A) removed outlier: 4.269A pdb=" N THR U 79 " --> pdb=" O LEU U 56 " (cutoff:3.500A) removed outlier: 7.670A pdb=" N SER U 58 " --> pdb=" O THR U 77 " (cutoff:3.500A) removed outlier: 7.951A pdb=" N THR U 77 " --> pdb=" O SER U 58 " (cutoff:3.500A) removed outlier: 5.891A pdb=" N THR U 60 " --> pdb=" O ASN U 75 " (cutoff:3.500A) removed outlier: 6.010A pdb=" N ASN U 75 " --> pdb=" O THR U 60 " (cutoff:3.500A) removed outlier: 3.857A pdb=" N ILE U 93 " --> pdb=" O PHE U 100 " (cutoff:3.500A) Processing sheet with id=AC2, first strand: chain 'X' and resid 108 through 109 removed outlier: 6.812A pdb=" N TYR X 141 " --> pdb=" O THR X 91 " (cutoff:3.500A) removed outlier: 4.481A pdb=" N ILE X 93 " --> pdb=" O THR X 139 " (cutoff:3.500A) removed outlier: 6.552A pdb=" N THR X 139 " --> pdb=" O ILE X 93 " (cutoff:3.500A) removed outlier: 4.913A pdb=" N ILE X 95 " --> pdb=" O THR X 137 " (cutoff:3.500A) removed outlier: 7.245A pdb=" N THR X 137 " --> pdb=" O ILE X 95 " (cutoff:3.500A) removed outlier: 6.191A pdb=" N ALA X 148 " --> pdb=" O ILE X 53 " (cutoff:3.500A) removed outlier: 7.307A pdb=" N VAL X 55 " --> pdb=" O ALA X 148 " (cutoff:3.500A) removed outlier: 7.312A pdb=" N ALA X 150 " --> pdb=" O VAL X 55 " (cutoff:3.500A) removed outlier: 9.711A pdb=" N GLY X 57 " --> pdb=" O ALA X 150 " (cutoff:3.500A) removed outlier: 6.882A pdb=" N LEU X 152 " --> pdb=" O GLY X 57 " (cutoff:3.500A) removed outlier: 6.415A pdb=" N GLY X 59 " --> pdb=" O LEU X 152 " (cutoff:3.500A) removed outlier: 5.910A pdb=" N TYR X 154 " --> pdb=" O GLY X 59 " (cutoff:3.500A) removed outlier: 6.277A pdb=" N ILE X 61 " --> pdb=" O TYR X 154 " (cutoff:3.500A) removed outlier: 4.168A pdb=" N GLY X 156 " --> pdb=" O ILE X 61 " (cutoff:3.500A) removed outlier: 4.262A pdb=" N THR X 79 " --> pdb=" O LEU X 56 " (cutoff:3.500A) removed outlier: 7.669A pdb=" N SER X 58 " --> pdb=" O THR X 77 " (cutoff:3.500A) removed outlier: 7.949A pdb=" N THR X 77 " --> pdb=" O SER X 58 " (cutoff:3.500A) removed outlier: 5.889A pdb=" N THR X 60 " --> pdb=" O ASN X 75 " (cutoff:3.500A) removed outlier: 6.007A pdb=" N ASN X 75 " --> pdb=" O THR X 60 " (cutoff:3.500A) removed outlier: 3.857A pdb=" N ILE X 93 " --> pdb=" O PHE X 100 " (cutoff:3.500A) Processing sheet with id=AC3, first strand: chain 'a' and resid 108 through 109 removed outlier: 6.813A pdb=" N TYR a 141 " --> pdb=" O THR a 91 " (cutoff:3.500A) removed outlier: 4.482A pdb=" N ILE a 93 " --> pdb=" O THR a 139 " (cutoff:3.500A) removed outlier: 6.557A pdb=" N THR a 139 " --> pdb=" O ILE a 93 " (cutoff:3.500A) removed outlier: 4.913A pdb=" N ILE a 95 " --> pdb=" O THR a 137 " (cutoff:3.500A) removed outlier: 7.243A pdb=" N THR a 137 " --> pdb=" O ILE a 95 " (cutoff:3.500A) removed outlier: 6.186A pdb=" N ALA a 148 " --> pdb=" O ILE a 53 " (cutoff:3.500A) removed outlier: 7.306A pdb=" N VAL a 55 " --> pdb=" O ALA a 148 " (cutoff:3.500A) removed outlier: 7.320A pdb=" N ALA a 150 " --> pdb=" O VAL a 55 " (cutoff:3.500A) removed outlier: 9.709A pdb=" N GLY a 57 " --> pdb=" O ALA a 150 " (cutoff:3.500A) removed outlier: 6.882A pdb=" N LEU a 152 " --> pdb=" O GLY a 57 " (cutoff:3.500A) removed outlier: 6.415A pdb=" N GLY a 59 " --> pdb=" O LEU a 152 " (cutoff:3.500A) removed outlier: 5.910A pdb=" N TYR a 154 " --> pdb=" O GLY a 59 " (cutoff:3.500A) removed outlier: 6.277A pdb=" N ILE a 61 " --> pdb=" O TYR a 154 " (cutoff:3.500A) removed outlier: 4.168A pdb=" N GLY a 156 " --> pdb=" O ILE a 61 " (cutoff:3.500A) removed outlier: 4.263A pdb=" N THR a 79 " --> pdb=" O LEU a 56 " (cutoff:3.500A) removed outlier: 7.672A pdb=" N SER a 58 " --> pdb=" O THR a 77 " (cutoff:3.500A) removed outlier: 7.953A pdb=" N THR a 77 " --> pdb=" O SER a 58 " (cutoff:3.500A) removed outlier: 5.889A pdb=" N THR a 60 " --> pdb=" O ASN a 75 " (cutoff:3.500A) removed outlier: 6.008A pdb=" N ASN a 75 " --> pdb=" O THR a 60 " (cutoff:3.500A) removed outlier: 3.857A pdb=" N ILE a 93 " --> pdb=" O PHE a 100 " (cutoff:3.500A) Processing sheet with id=AC4, first strand: chain 'd' and resid 108 through 109 removed outlier: 6.812A pdb=" N TYR d 141 " --> pdb=" O THR d 91 " (cutoff:3.500A) removed outlier: 4.482A pdb=" N ILE d 93 " --> pdb=" O THR d 139 " (cutoff:3.500A) removed outlier: 6.558A pdb=" N THR d 139 " --> pdb=" O ILE d 93 " (cutoff:3.500A) removed outlier: 4.915A pdb=" N ILE d 95 " --> pdb=" O THR d 137 " (cutoff:3.500A) removed outlier: 7.245A pdb=" N THR d 137 " --> pdb=" O ILE d 95 " (cutoff:3.500A) removed outlier: 6.181A pdb=" N ALA d 148 " --> pdb=" O ILE d 53 " (cutoff:3.500A) removed outlier: 7.302A pdb=" N VAL d 55 " --> pdb=" O ALA d 148 " (cutoff:3.500A) removed outlier: 7.319A pdb=" N ALA d 150 " --> pdb=" O VAL d 55 " (cutoff:3.500A) removed outlier: 9.704A pdb=" N GLY d 57 " --> pdb=" O ALA d 150 " (cutoff:3.500A) removed outlier: 6.875A pdb=" N LEU d 152 " --> pdb=" O GLY d 57 " (cutoff:3.500A) removed outlier: 6.416A pdb=" N GLY d 59 " --> pdb=" O LEU d 152 " (cutoff:3.500A) removed outlier: 5.909A pdb=" N TYR d 154 " --> pdb=" O GLY d 59 " (cutoff:3.500A) removed outlier: 6.278A pdb=" N ILE d 61 " --> pdb=" O TYR d 154 " (cutoff:3.500A) removed outlier: 4.167A pdb=" N GLY d 156 " --> pdb=" O ILE d 61 " (cutoff:3.500A) removed outlier: 4.256A pdb=" N THR d 79 " --> pdb=" O LEU d 56 " (cutoff:3.500A) removed outlier: 7.674A pdb=" N SER d 58 " --> pdb=" O THR d 77 " (cutoff:3.500A) removed outlier: 7.955A pdb=" N THR d 77 " --> pdb=" O SER d 58 " (cutoff:3.500A) removed outlier: 5.888A pdb=" N THR d 60 " --> pdb=" O ASN d 75 " (cutoff:3.500A) removed outlier: 6.006A pdb=" N ASN d 75 " --> pdb=" O THR d 60 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N ILE d 93 " --> pdb=" O PHE d 100 " (cutoff:3.500A) Processing sheet with id=AC5, first strand: chain 'g' and resid 108 through 109 removed outlier: 6.815A pdb=" N TYR g 141 " --> pdb=" O THR g 91 " (cutoff:3.500A) removed outlier: 4.480A pdb=" N ILE g 93 " --> pdb=" O THR g 139 " (cutoff:3.500A) removed outlier: 6.557A pdb=" N THR g 139 " --> pdb=" O ILE g 93 " (cutoff:3.500A) removed outlier: 4.915A pdb=" N ILE g 95 " --> pdb=" O THR g 137 " (cutoff:3.500A) removed outlier: 7.244A pdb=" N THR g 137 " --> pdb=" O ILE g 95 " (cutoff:3.500A) removed outlier: 6.165A pdb=" N ALA g 148 " --> pdb=" O ILE g 53 " (cutoff:3.500A) removed outlier: 7.296A pdb=" N VAL g 55 " --> pdb=" O ALA g 148 " (cutoff:3.500A) removed outlier: 7.310A pdb=" N ALA g 150 " --> pdb=" O VAL g 55 " (cutoff:3.500A) removed outlier: 9.711A pdb=" N GLY g 57 " --> pdb=" O ALA g 150 " (cutoff:3.500A) removed outlier: 6.881A pdb=" N LEU g 152 " --> pdb=" O GLY g 57 " (cutoff:3.500A) removed outlier: 6.417A pdb=" N GLY g 59 " --> pdb=" O LEU g 152 " (cutoff:3.500A) removed outlier: 5.910A pdb=" N TYR g 154 " --> pdb=" O GLY g 59 " (cutoff:3.500A) removed outlier: 6.278A pdb=" N ILE g 61 " --> pdb=" O TYR g 154 " (cutoff:3.500A) removed outlier: 4.168A pdb=" N GLY g 156 " --> pdb=" O ILE g 61 " (cutoff:3.500A) removed outlier: 4.258A pdb=" N THR g 79 " --> pdb=" O LEU g 56 " (cutoff:3.500A) removed outlier: 7.673A pdb=" N SER g 58 " --> pdb=" O THR g 77 " (cutoff:3.500A) removed outlier: 7.956A pdb=" N THR g 77 " --> pdb=" O SER g 58 " (cutoff:3.500A) removed outlier: 5.889A pdb=" N THR g 60 " --> pdb=" O ASN g 75 " (cutoff:3.500A) removed outlier: 6.005A pdb=" N ASN g 75 " --> pdb=" O THR g 60 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N ILE g 93 " --> pdb=" O PHE g 100 " (cutoff:3.500A) Processing sheet with id=AC6, first strand: chain 'j' and resid 108 through 109 removed outlier: 6.817A pdb=" N TYR j 141 " --> pdb=" O THR j 91 " (cutoff:3.500A) removed outlier: 4.481A pdb=" N ILE j 93 " --> pdb=" O THR j 139 " (cutoff:3.500A) removed outlier: 6.558A pdb=" N THR j 139 " --> pdb=" O ILE j 93 " (cutoff:3.500A) removed outlier: 4.914A pdb=" N ILE j 95 " --> pdb=" O THR j 137 " (cutoff:3.500A) removed outlier: 7.246A pdb=" N THR j 137 " --> pdb=" O ILE j 95 " (cutoff:3.500A) removed outlier: 6.165A pdb=" N ALA j 148 " --> pdb=" O ILE j 53 " (cutoff:3.500A) removed outlier: 7.292A pdb=" N VAL j 55 " --> pdb=" O ALA j 148 " (cutoff:3.500A) removed outlier: 7.312A pdb=" N ALA j 150 " --> pdb=" O VAL j 55 " (cutoff:3.500A) removed outlier: 9.715A pdb=" N GLY j 57 " --> pdb=" O ALA j 150 " (cutoff:3.500A) removed outlier: 6.882A pdb=" N LEU j 152 " --> pdb=" O GLY j 57 " (cutoff:3.500A) removed outlier: 6.418A pdb=" N GLY j 59 " --> pdb=" O LEU j 152 " (cutoff:3.500A) removed outlier: 5.910A pdb=" N TYR j 154 " --> pdb=" O GLY j 59 " (cutoff:3.500A) removed outlier: 6.279A pdb=" N ILE j 61 " --> pdb=" O TYR j 154 " (cutoff:3.500A) removed outlier: 4.167A pdb=" N GLY j 156 " --> pdb=" O ILE j 61 " (cutoff:3.500A) removed outlier: 4.257A pdb=" N THR j 79 " --> pdb=" O LEU j 56 " (cutoff:3.500A) removed outlier: 7.677A pdb=" N SER j 58 " --> pdb=" O THR j 77 " (cutoff:3.500A) removed outlier: 7.961A pdb=" N THR j 77 " --> pdb=" O SER j 58 " (cutoff:3.500A) removed outlier: 5.889A pdb=" N THR j 60 " --> pdb=" O ASN j 75 " (cutoff:3.500A) removed outlier: 6.004A pdb=" N ASN j 75 " --> pdb=" O THR j 60 " (cutoff:3.500A) removed outlier: 3.862A pdb=" N ILE j 93 " --> pdb=" O PHE j 100 " (cutoff:3.500A) Processing sheet with id=AC7, first strand: chain 'H' and resid 108 through 109 removed outlier: 7.541A pdb=" N GLY H 147 " --> pdb=" O ILE H 53 " (cutoff:3.500A) removed outlier: 8.216A pdb=" N VAL H 55 " --> pdb=" O GLY H 147 " (cutoff:3.500A) removed outlier: 8.738A pdb=" N GLY H 57 " --> pdb=" O PRO H 149 " (cutoff:3.500A) removed outlier: 5.787A pdb=" N THR H 151 " --> pdb=" O GLY H 57 " (cutoff:3.500A) removed outlier: 3.990A pdb=" N THR H 79 " --> pdb=" O LEU H 56 " (cutoff:3.500A) removed outlier: 7.271A pdb=" N SER H 58 " --> pdb=" O THR H 77 " (cutoff:3.500A) removed outlier: 7.800A pdb=" N THR H 77 " --> pdb=" O SER H 58 " (cutoff:3.500A) removed outlier: 5.985A pdb=" N THR H 60 " --> pdb=" O ASN H 75 " (cutoff:3.500A) removed outlier: 6.132A pdb=" N ASN H 75 " --> pdb=" O THR H 60 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N PHE H 119 " --> pdb=" O ILE H 76 " (cutoff:3.500A) removed outlier: 4.350A pdb=" N ILE H 93 " --> pdb=" O PHE H 100 " (cutoff:3.500A) Processing sheet with id=AC8, first strand: chain 'B' and resid 108 through 109 removed outlier: 7.540A pdb=" N GLY B 147 " --> pdb=" O ILE B 53 " (cutoff:3.500A) removed outlier: 8.196A pdb=" N VAL B 55 " --> pdb=" O GLY B 147 " (cutoff:3.500A) removed outlier: 8.711A pdb=" N GLY B 57 " --> pdb=" O PRO B 149 " (cutoff:3.500A) removed outlier: 5.778A pdb=" N THR B 151 " --> pdb=" O GLY B 57 " (cutoff:3.500A) removed outlier: 3.989A pdb=" N THR B 79 " --> pdb=" O LEU B 56 " (cutoff:3.500A) removed outlier: 7.267A pdb=" N SER B 58 " --> pdb=" O THR B 77 " (cutoff:3.500A) removed outlier: 7.792A pdb=" N THR B 77 " --> pdb=" O SER B 58 " (cutoff:3.500A) removed outlier: 5.983A pdb=" N THR B 60 " --> pdb=" O ASN B 75 " (cutoff:3.500A) removed outlier: 6.130A pdb=" N ASN B 75 " --> pdb=" O THR B 60 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N PHE B 119 " --> pdb=" O ILE B 76 " (cutoff:3.500A) removed outlier: 4.348A pdb=" N ILE B 93 " --> pdb=" O PHE B 100 " (cutoff:3.500A) Processing sheet with id=AC9, first strand: chain 'E' and resid 108 through 109 removed outlier: 7.537A pdb=" N GLY E 147 " --> pdb=" O ILE E 53 " (cutoff:3.500A) removed outlier: 8.214A pdb=" N VAL E 55 " --> pdb=" O GLY E 147 " (cutoff:3.500A) removed outlier: 8.725A pdb=" N GLY E 57 " --> pdb=" O PRO E 149 " (cutoff:3.500A) removed outlier: 5.782A pdb=" N THR E 151 " --> pdb=" O GLY E 57 " (cutoff:3.500A) removed outlier: 3.990A pdb=" N THR E 79 " --> pdb=" O LEU E 56 " (cutoff:3.500A) removed outlier: 7.269A pdb=" N SER E 58 " --> pdb=" O THR E 77 " (cutoff:3.500A) removed outlier: 7.796A pdb=" N THR E 77 " --> pdb=" O SER E 58 " (cutoff:3.500A) removed outlier: 5.985A pdb=" N THR E 60 " --> pdb=" O ASN E 75 " (cutoff:3.500A) removed outlier: 6.131A pdb=" N ASN E 75 " --> pdb=" O THR E 60 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N PHE E 119 " --> pdb=" O ILE E 76 " (cutoff:3.500A) removed outlier: 4.349A pdb=" N ILE E 93 " --> pdb=" O PHE E 100 " (cutoff:3.500A) Processing sheet with id=AD1, first strand: chain 'K' and resid 108 through 109 removed outlier: 7.542A pdb=" N GLY K 147 " --> pdb=" O ILE K 53 " (cutoff:3.500A) removed outlier: 8.213A pdb=" N VAL K 55 " --> pdb=" O GLY K 147 " (cutoff:3.500A) removed outlier: 8.743A pdb=" N GLY K 57 " --> pdb=" O PRO K 149 " (cutoff:3.500A) removed outlier: 5.785A pdb=" N THR K 151 " --> pdb=" O GLY K 57 " (cutoff:3.500A) removed outlier: 3.988A pdb=" N THR K 79 " --> pdb=" O LEU K 56 " (cutoff:3.500A) removed outlier: 7.268A pdb=" N SER K 58 " --> pdb=" O THR K 77 " (cutoff:3.500A) removed outlier: 7.800A pdb=" N THR K 77 " --> pdb=" O SER K 58 " (cutoff:3.500A) removed outlier: 5.986A pdb=" N THR K 60 " --> pdb=" O ASN K 75 " (cutoff:3.500A) removed outlier: 6.129A pdb=" N ASN K 75 " --> pdb=" O THR K 60 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N PHE K 119 " --> pdb=" O ILE K 76 " (cutoff:3.500A) removed outlier: 4.349A pdb=" N ILE K 93 " --> pdb=" O PHE K 100 " (cutoff:3.500A) Processing sheet with id=AD2, first strand: chain 'N' and resid 108 through 109 removed outlier: 7.544A pdb=" N GLY N 147 " --> pdb=" O ILE N 53 " (cutoff:3.500A) removed outlier: 8.205A pdb=" N VAL N 55 " --> pdb=" O GLY N 147 " (cutoff:3.500A) removed outlier: 8.750A pdb=" N GLY N 57 " --> pdb=" O PRO N 149 " (cutoff:3.500A) removed outlier: 5.781A pdb=" N THR N 151 " --> pdb=" O GLY N 57 " (cutoff:3.500A) removed outlier: 3.990A pdb=" N THR N 79 " --> pdb=" O LEU N 56 " (cutoff:3.500A) removed outlier: 7.270A pdb=" N SER N 58 " --> pdb=" O THR N 77 " (cutoff:3.500A) removed outlier: 7.804A pdb=" N THR N 77 " --> pdb=" O SER N 58 " (cutoff:3.500A) removed outlier: 5.985A pdb=" N THR N 60 " --> pdb=" O ASN N 75 " (cutoff:3.500A) removed outlier: 6.132A pdb=" N ASN N 75 " --> pdb=" O THR N 60 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N PHE N 119 " --> pdb=" O ILE N 76 " (cutoff:3.500A) removed outlier: 4.349A pdb=" N ILE N 93 " --> pdb=" O PHE N 100 " (cutoff:3.500A) Processing sheet with id=AD3, first strand: chain 'Q' and resid 108 through 109 removed outlier: 7.542A pdb=" N GLY Q 147 " --> pdb=" O ILE Q 53 " (cutoff:3.500A) removed outlier: 8.196A pdb=" N VAL Q 55 " --> pdb=" O GLY Q 147 " (cutoff:3.500A) removed outlier: 8.743A pdb=" N GLY Q 57 " --> pdb=" O PRO Q 149 " (cutoff:3.500A) removed outlier: 5.787A pdb=" N THR Q 151 " --> pdb=" O GLY Q 57 " (cutoff:3.500A) removed outlier: 3.991A pdb=" N THR Q 79 " --> pdb=" O LEU Q 56 " (cutoff:3.500A) removed outlier: 7.270A pdb=" N SER Q 58 " --> pdb=" O THR Q 77 " (cutoff:3.500A) removed outlier: 7.800A pdb=" N THR Q 77 " --> pdb=" O SER Q 58 " (cutoff:3.500A) removed outlier: 5.986A pdb=" N THR Q 60 " --> pdb=" O ASN Q 75 " (cutoff:3.500A) removed outlier: 6.133A pdb=" N ASN Q 75 " --> pdb=" O THR Q 60 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N PHE Q 119 " --> pdb=" O ILE Q 76 " (cutoff:3.500A) removed outlier: 4.350A pdb=" N ILE Q 93 " --> pdb=" O PHE Q 100 " (cutoff:3.500A) Processing sheet with id=AD4, first strand: chain 'T' and resid 108 through 109 removed outlier: 7.539A pdb=" N GLY T 147 " --> pdb=" O ILE T 53 " (cutoff:3.500A) removed outlier: 8.195A pdb=" N VAL T 55 " --> pdb=" O GLY T 147 " (cutoff:3.500A) removed outlier: 8.750A pdb=" N GLY T 57 " --> pdb=" O PRO T 149 " (cutoff:3.500A) removed outlier: 5.794A pdb=" N THR T 151 " --> pdb=" O GLY T 57 " (cutoff:3.500A) removed outlier: 3.990A pdb=" N THR T 79 " --> pdb=" O LEU T 56 " (cutoff:3.500A) removed outlier: 7.270A pdb=" N SER T 58 " --> pdb=" O THR T 77 " (cutoff:3.500A) removed outlier: 7.799A pdb=" N THR T 77 " --> pdb=" O SER T 58 " (cutoff:3.500A) removed outlier: 5.987A pdb=" N THR T 60 " --> pdb=" O ASN T 75 " (cutoff:3.500A) removed outlier: 6.134A pdb=" N ASN T 75 " --> pdb=" O THR T 60 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N PHE T 119 " --> pdb=" O ILE T 76 " (cutoff:3.500A) removed outlier: 4.348A pdb=" N ILE T 93 " --> pdb=" O PHE T 100 " (cutoff:3.500A) Processing sheet with id=AD5, first strand: chain 'W' and resid 108 through 109 removed outlier: 7.540A pdb=" N GLY W 147 " --> pdb=" O ILE W 53 " (cutoff:3.500A) removed outlier: 8.191A pdb=" N VAL W 55 " --> pdb=" O GLY W 147 " (cutoff:3.500A) removed outlier: 8.736A pdb=" N GLY W 57 " --> pdb=" O PRO W 149 " (cutoff:3.500A) removed outlier: 5.791A pdb=" N THR W 151 " --> pdb=" O GLY W 57 " (cutoff:3.500A) removed outlier: 3.989A pdb=" N THR W 79 " --> pdb=" O LEU W 56 " (cutoff:3.500A) removed outlier: 7.266A pdb=" N SER W 58 " --> pdb=" O THR W 77 " (cutoff:3.500A) removed outlier: 7.790A pdb=" N THR W 77 " --> pdb=" O SER W 58 " (cutoff:3.500A) removed outlier: 5.985A pdb=" N THR W 60 " --> pdb=" O ASN W 75 " (cutoff:3.500A) removed outlier: 6.131A pdb=" N ASN W 75 " --> pdb=" O THR W 60 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N PHE W 119 " --> pdb=" O ILE W 76 " (cutoff:3.500A) removed outlier: 4.349A pdb=" N ILE W 93 " --> pdb=" O PHE W 100 " (cutoff:3.500A) Processing sheet with id=AD6, first strand: chain 'Z' and resid 108 through 109 removed outlier: 7.538A pdb=" N GLY Z 147 " --> pdb=" O ILE Z 53 " (cutoff:3.500A) removed outlier: 8.201A pdb=" N VAL Z 55 " --> pdb=" O GLY Z 147 " (cutoff:3.500A) removed outlier: 8.728A pdb=" N GLY Z 57 " --> pdb=" O PRO Z 149 " (cutoff:3.500A) removed outlier: 5.792A pdb=" N THR Z 151 " --> pdb=" O GLY Z 57 " (cutoff:3.500A) removed outlier: 3.989A pdb=" N THR Z 79 " --> pdb=" O LEU Z 56 " (cutoff:3.500A) removed outlier: 7.265A pdb=" N SER Z 58 " --> pdb=" O THR Z 77 " (cutoff:3.500A) removed outlier: 7.785A pdb=" N THR Z 77 " --> pdb=" O SER Z 58 " (cutoff:3.500A) removed outlier: 5.986A pdb=" N THR Z 60 " --> pdb=" O ASN Z 75 " (cutoff:3.500A) removed outlier: 6.131A pdb=" N ASN Z 75 " --> pdb=" O THR Z 60 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N PHE Z 119 " --> pdb=" O ILE Z 76 " (cutoff:3.500A) removed outlier: 4.348A pdb=" N ILE Z 93 " --> pdb=" O PHE Z 100 " (cutoff:3.500A) Processing sheet with id=AD7, first strand: chain 'c' and resid 108 through 109 removed outlier: 7.542A pdb=" N GLY c 147 " --> pdb=" O ILE c 53 " (cutoff:3.500A) removed outlier: 8.198A pdb=" N VAL c 55 " --> pdb=" O GLY c 147 " (cutoff:3.500A) removed outlier: 8.714A pdb=" N GLY c 57 " --> pdb=" O PRO c 149 " (cutoff:3.500A) removed outlier: 5.793A pdb=" N THR c 151 " --> pdb=" O GLY c 57 " (cutoff:3.500A) removed outlier: 3.989A pdb=" N THR c 79 " --> pdb=" O LEU c 56 " (cutoff:3.500A) removed outlier: 7.263A pdb=" N SER c 58 " --> pdb=" O THR c 77 " (cutoff:3.500A) removed outlier: 7.779A pdb=" N THR c 77 " --> pdb=" O SER c 58 " (cutoff:3.500A) removed outlier: 5.984A pdb=" N THR c 60 " --> pdb=" O ASN c 75 " (cutoff:3.500A) removed outlier: 6.130A pdb=" N ASN c 75 " --> pdb=" O THR c 60 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N PHE c 119 " --> pdb=" O ILE c 76 " (cutoff:3.500A) removed outlier: 4.350A pdb=" N ILE c 93 " --> pdb=" O PHE c 100 " (cutoff:3.500A) Processing sheet with id=AD8, first strand: chain 'f' and resid 108 through 109 removed outlier: 7.538A pdb=" N GLY f 147 " --> pdb=" O ILE f 53 " (cutoff:3.500A) removed outlier: 8.184A pdb=" N VAL f 55 " --> pdb=" O GLY f 147 " (cutoff:3.500A) removed outlier: 8.703A pdb=" N GLY f 57 " --> pdb=" O PRO f 149 " (cutoff:3.500A) removed outlier: 5.786A pdb=" N THR f 151 " --> pdb=" O GLY f 57 " (cutoff:3.500A) removed outlier: 3.988A pdb=" N THR f 79 " --> pdb=" O LEU f 56 " (cutoff:3.500A) removed outlier: 7.266A pdb=" N SER f 58 " --> pdb=" O THR f 77 " (cutoff:3.500A) removed outlier: 7.781A pdb=" N THR f 77 " --> pdb=" O SER f 58 " (cutoff:3.500A) removed outlier: 5.984A pdb=" N THR f 60 " --> pdb=" O ASN f 75 " (cutoff:3.500A) removed outlier: 6.132A pdb=" N ASN f 75 " --> pdb=" O THR f 60 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N PHE f 119 " --> pdb=" O ILE f 76 " (cutoff:3.500A) removed outlier: 4.352A pdb=" N ILE f 93 " --> pdb=" O PHE f 100 " (cutoff:3.500A) Processing sheet with id=AD9, first strand: chain 'i' and resid 108 through 109 removed outlier: 7.540A pdb=" N GLY i 147 " --> pdb=" O ILE i 53 " (cutoff:3.500A) removed outlier: 8.189A pdb=" N VAL i 55 " --> pdb=" O GLY i 147 " (cutoff:3.500A) removed outlier: 8.699A pdb=" N GLY i 57 " --> pdb=" O PRO i 149 " (cutoff:3.500A) removed outlier: 5.794A pdb=" N THR i 151 " --> pdb=" O GLY i 57 " (cutoff:3.500A) removed outlier: 3.989A pdb=" N THR i 79 " --> pdb=" O LEU i 56 " (cutoff:3.500A) removed outlier: 7.265A pdb=" N SER i 58 " --> pdb=" O THR i 77 " (cutoff:3.500A) removed outlier: 7.781A pdb=" N THR i 77 " --> pdb=" O SER i 58 " (cutoff:3.500A) removed outlier: 5.985A pdb=" N THR i 60 " --> pdb=" O ASN i 75 " (cutoff:3.500A) removed outlier: 6.131A pdb=" N ASN i 75 " --> pdb=" O THR i 60 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N PHE i 119 " --> pdb=" O ILE i 76 " (cutoff:3.500A) removed outlier: 4.353A pdb=" N ILE i 93 " --> pdb=" O PHE i 100 " (cutoff:3.500A) Processing sheet with id=AE1, first strand: chain 'l' and resid 108 through 109 removed outlier: 7.541A pdb=" N GLY l 147 " --> pdb=" O ILE l 53 " (cutoff:3.500A) removed outlier: 8.183A pdb=" N VAL l 55 " --> pdb=" O GLY l 147 " (cutoff:3.500A) removed outlier: 8.685A pdb=" N GLY l 57 " --> pdb=" O PRO l 149 " (cutoff:3.500A) removed outlier: 5.788A pdb=" N THR l 151 " --> pdb=" O GLY l 57 " (cutoff:3.500A) removed outlier: 3.989A pdb=" N THR l 79 " --> pdb=" O LEU l 56 " (cutoff:3.500A) removed outlier: 7.264A pdb=" N SER l 58 " --> pdb=" O THR l 77 " (cutoff:3.500A) removed outlier: 7.781A pdb=" N THR l 77 " --> pdb=" O SER l 58 " (cutoff:3.500A) removed outlier: 5.984A pdb=" N THR l 60 " --> pdb=" O ASN l 75 " (cutoff:3.500A) removed outlier: 6.131A pdb=" N ASN l 75 " --> pdb=" O THR l 60 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N PHE l 119 " --> pdb=" O ILE l 76 " (cutoff:3.500A) removed outlier: 4.351A pdb=" N ILE l 93 " --> pdb=" O PHE l 100 " (cutoff:3.500A) 1899 hydrogen bonds defined for protein. 5364 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: 10.88 Time building geometry restraints manager: 6.62 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.22 - 1.33: 6853 1.33 - 1.44: 11539 1.44 - 1.55: 25041 1.55 - 1.66: 100 1.66 - 1.77: 74 Bond restraints: 43607 Sorted by residual: bond pdb=" S6 YZTTB 3 " pdb="O3S6 YZTTB 3 " ideal model delta sigma weight residual 1.473 1.554 -0.081 2.00e-02 2.50e+03 1.64e+01 bond pdb=" S6 YZTWB 3 " pdb="O3S6 YZTWB 3 " ideal model delta sigma weight residual 1.473 1.553 -0.080 2.00e-02 2.50e+03 1.61e+01 bond pdb=" S6 YZTEB 3 " pdb="O3S6 YZTEB 3 " ideal model delta sigma weight residual 1.473 1.553 -0.080 2.00e-02 2.50e+03 1.60e+01 bond pdb=" S6 YZTQB 3 " pdb="O3S6 YZTQB 3 " ideal model delta sigma weight residual 1.473 1.553 -0.080 2.00e-02 2.50e+03 1.60e+01 bond pdb=" S6 YZTwA 3 " pdb="O3S6 YZTwA 3 " ideal model delta sigma weight residual 1.473 1.553 -0.080 2.00e-02 2.50e+03 1.59e+01 ... (remaining 43602 not shown) Histogram of bond angle deviations from ideal: 0.00 - 1.50: 44474 1.50 - 3.00: 12165 3.00 - 4.50: 2686 4.50 - 6.00: 527 6.00 - 7.50: 46 Bond angle restraints: 59898 Sorted by residual: angle pdb=" C LEU G 16 " pdb=" N SER G 17 " pdb=" CA SER G 17 " ideal model delta sigma weight residual 120.38 127.21 -6.83 1.37e+00 5.33e-01 2.49e+01 angle pdb=" C LEU h 16 " pdb=" N SER h 17 " pdb=" CA SER h 17 " ideal model delta sigma weight residual 120.38 127.11 -6.73 1.37e+00 5.33e-01 2.41e+01 angle pdb=" C LEU J 16 " pdb=" N SER J 17 " pdb=" CA SER J 17 " ideal model delta sigma weight residual 120.38 127.05 -6.67 1.37e+00 5.33e-01 2.37e+01 angle pdb=" C LEU D 16 " pdb=" N SER D 17 " pdb=" CA SER D 17 " ideal model delta sigma weight residual 120.38 127.05 -6.67 1.37e+00 5.33e-01 2.37e+01 angle pdb=" C LEU M 16 " pdb=" N SER M 17 " pdb=" CA SER M 17 " ideal model delta sigma weight residual 120.38 127.04 -6.66 1.37e+00 5.33e-01 2.36e+01 ... (remaining 59893 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.03: 29712 17.03 - 34.06: 1293 34.06 - 51.10: 215 51.10 - 68.13: 125 68.13 - 85.16: 74 Dihedral angle restraints: 31419 sinusoidal: 16915 harmonic: 14504 Sorted by residual: dihedral pdb=" CA ALA N 138 " pdb=" C ALA N 138 " pdb=" N THR N 139 " pdb=" CA THR N 139 " ideal model delta harmonic sigma weight residual 180.00 152.52 27.48 0 5.00e+00 4.00e-02 3.02e+01 dihedral pdb=" CA ALA T 138 " pdb=" C ALA T 138 " pdb=" N THR T 139 " pdb=" CA THR T 139 " ideal model delta harmonic sigma weight residual 180.00 152.64 27.36 0 5.00e+00 4.00e-02 3.00e+01 dihedral pdb=" CA ALA Z 138 " pdb=" C ALA Z 138 " pdb=" N THR Z 139 " pdb=" CA THR Z 139 " ideal model delta harmonic sigma weight residual 180.00 152.65 27.35 0 5.00e+00 4.00e-02 2.99e+01 ... (remaining 31416 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.253: 8682 0.253 - 0.506: 98 0.506 - 0.760: 0 0.760 - 1.013: 0 1.013 - 1.266: 12 Chirality restraints: 8792 Sorted by residual: chirality pdb=" C1 MANmA 5 " pdb=" O6 NAGmA 2 " pdb=" C2 MANmA 5 " pdb=" O5 MANmA 5 " both_signs ideal model delta sigma weight residual False 2.40 1.91 0.49 2.00e-02 2.50e+03 6.12e+02 chirality pdb=" C1 MANOA 5 " pdb=" O6 NAGOA 2 " pdb=" C2 MANOA 5 " pdb=" O5 MANOA 5 " both_signs ideal model delta sigma weight residual False 2.40 1.91 0.49 2.00e-02 2.50e+03 6.08e+02 chirality pdb=" C1 MANXA 5 " pdb=" O6 NAGXA 2 " pdb=" C2 MANXA 5 " pdb=" O5 MANXA 5 " both_signs ideal model delta sigma weight residual False 2.40 1.91 0.49 2.00e-02 2.50e+03 5.94e+02 ... (remaining 8789 not shown) Planarity restraints: 6956 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CB TYR R 136 " 0.060 2.00e-02 2.50e+03 3.08e-02 1.89e+01 pdb=" CG TYR R 136 " -0.037 2.00e-02 2.50e+03 pdb=" CD1 TYR R 136 " -0.029 2.00e-02 2.50e+03 pdb=" CD2 TYR R 136 " -0.017 2.00e-02 2.50e+03 pdb=" CE1 TYR R 136 " 0.000 2.00e-02 2.50e+03 pdb=" CE2 TYR R 136 " -0.010 2.00e-02 2.50e+03 pdb=" CZ TYR R 136 " -0.004 2.00e-02 2.50e+03 pdb=" OH TYR R 136 " 0.037 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB TYR U 136 " -0.059 2.00e-02 2.50e+03 3.05e-02 1.86e+01 pdb=" CG TYR U 136 " 0.037 2.00e-02 2.50e+03 pdb=" CD1 TYR U 136 " 0.028 2.00e-02 2.50e+03 pdb=" CD2 TYR U 136 " 0.016 2.00e-02 2.50e+03 pdb=" CE1 TYR U 136 " -0.000 2.00e-02 2.50e+03 pdb=" CE2 TYR U 136 " 0.011 2.00e-02 2.50e+03 pdb=" CZ TYR U 136 " 0.005 2.00e-02 2.50e+03 pdb=" OH TYR U 136 " -0.037 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB TYR O 136 " 0.059 2.00e-02 2.50e+03 3.04e-02 1.85e+01 pdb=" CG TYR O 136 " -0.037 2.00e-02 2.50e+03 pdb=" CD1 TYR O 136 " -0.027 2.00e-02 2.50e+03 pdb=" CD2 TYR O 136 " -0.017 2.00e-02 2.50e+03 pdb=" CE1 TYR O 136 " -0.001 2.00e-02 2.50e+03 pdb=" CE2 TYR O 136 " -0.009 2.00e-02 2.50e+03 pdb=" CZ TYR O 136 " -0.005 2.00e-02 2.50e+03 pdb=" OH TYR O 136 " 0.038 2.00e-02 2.50e+03 ... (remaining 6953 not shown) Histogram of nonbonded interaction distances: 2.45 - 2.94: 19235 2.94 - 3.43: 39030 3.43 - 3.92: 70798 3.92 - 4.41: 75089 4.41 - 4.90: 131676 Nonbonded interactions: 335828 Sorted by model distance: nonbonded pdb=" O5 NAGHA 2 " pdb=" O6 NAGHA 2 " model vdw 2.449 2.432 nonbonded pdb=" O5 NAGEA 2 " pdb=" O6 NAGEA 2 " model vdw 2.449 2.432 nonbonded pdb=" O5 NAG w 2 " pdb=" O6 NAG w 2 " model vdw 2.449 2.432 nonbonded pdb=" O5 NAG t 2 " pdb=" O6 NAG t 2 " model vdw 2.449 2.432 nonbonded pdb=" O5 NAGBA 2 " pdb=" O6 NAGBA 2 " model vdw 2.449 2.432 ... (remaining 335823 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: 0.05 Found NCS groups: ncs_group { reference = chain '0' selection = chain '1' selection = chain '1A' selection = chain '3' selection = chain '4' selection = chain '4A' selection = chain '6' selection = chain '7' selection = chain '7A' selection = chain '9' selection = chain 'AA' selection = chain 'AB' selection = chain 'CA' selection = chain 'DA' selection = chain 'DB' selection = chain 'FA' selection = chain 'GA' selection = chain 'GB' selection = chain 'IA' selection = chain 'JA' selection = chain 'JB' selection = chain 'LA' selection = chain 'MB' selection = chain 'OA' selection = chain 'PB' selection = chain 'RA' selection = chain 'SB' selection = chain 'UA' selection = chain 'VB' selection = chain 'XA' selection = chain 'aA' selection = chain 'dA' selection = chain 'gA' selection = chain 'jA' selection = chain 'k' selection = chain 'm' selection = chain 'mA' selection = chain 'o' selection = chain 'p' selection = chain 'pA' selection = chain 'r' selection = chain 's' selection = chain 'sA' selection = chain 'u' selection = chain 'v' selection = chain 'vA' selection = chain 'x' selection = chain 'y' selection = chain 'yA' } ncs_group { reference = chain '0A' selection = chain '2' selection = chain '3A' selection = chain '5' selection = chain '6A' selection = chain '8' selection = chain '9A' selection = chain 'BA' selection = chain 'CB' selection = chain 'EA' selection = chain 'FB' selection = chain 'HA' selection = chain 'IB' selection = chain 'KA' selection = chain 'LB' selection = chain 'NA' selection = chain 'OB' selection = chain 'QA' selection = chain 'RB' selection = chain 'TA' selection = chain 'UB' selection = chain 'WA' selection = chain 'XB' selection = chain 'ZA' selection = chain 'cA' selection = chain 'fA' selection = chain 'iA' selection = chain 'lA' selection = chain 'n' selection = chain 'oA' selection = chain 'q' selection = chain 'rA' selection = chain 't' selection = chain 'uA' selection = chain 'w' selection = chain 'xA' selection = chain 'z' } ncs_group { reference = chain '2A' selection = chain '5A' selection = chain '8A' selection = chain 'BB' selection = chain 'EB' selection = chain 'HB' selection = chain 'KB' selection = chain 'MA' selection = chain 'NB' selection = chain 'PA' selection = chain 'QB' selection = chain 'SA' selection = chain 'TB' selection = chain 'VA' selection = chain 'WB' selection = chain 'YA' selection = chain 'bA' selection = chain 'eA' selection = chain 'hA' selection = chain 'kA' selection = chain 'nA' selection = chain 'qA' selection = chain 'tA' selection = chain 'wA' selection = chain 'zA' } ncs_group { reference = chain 'A' selection = chain 'B' selection = chain 'C' selection = chain 'D' selection = chain 'E' selection = chain 'F' selection = chain 'G' selection = chain 'H' selection = chain 'I' selection = chain 'J' selection = chain 'K' selection = chain 'L' selection = chain 'M' selection = chain 'N' selection = chain 'O' selection = chain 'P' selection = chain 'Q' selection = chain 'R' selection = chain 'S' selection = chain 'T' selection = chain 'U' selection = chain 'V' selection = chain 'W' selection = chain 'X' selection = chain 'Y' selection = chain 'Z' selection = chain 'a' selection = chain 'b' selection = chain 'c' selection = chain 'd' selection = chain 'e' selection = chain 'f' selection = chain 'g' selection = chain 'h' selection = chain 'i' selection = chain 'j' selection = chain 'l' } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as individual isotropic Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 1.790 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: 0.030 Extract box with map and model: 0.420 Check model and map are aligned: 0.090 Set scattering table: 0.090 Process input model: 40.540 Find NCS groups from input model: 0.920 Set up NCS constraints: 0.480 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:7.290 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 51.660 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8926 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 : 0.011 0.081 44063 Z= 0.656 Angle : 1.995 48.377 61266 Z= 0.985 Chirality : 0.106 1.266 8792 Planarity : 0.006 0.031 6845 Dihedral : 11.012 85.161 22243 Min Nonbonded Distance : 2.449 Molprobity Statistics. All-atom Clashscore : 2.44 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.95 % Favored : 99.05 % Rotamer: Outliers : 1.23 % Allowed : 3.73 % Favored : 95.04 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 0.22 (0.11), residues: 5143 helix: 0.63 (0.13), residues: 1233 sheet: 0.47 (0.12), residues: 1553 loop : -0.23 (0.12), residues: 2357 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.006 0.001 ARG G 113 TYR 0.060 0.009 TYR R 136 PHE 0.021 0.005 PHE G 130 Details of bonding type rmsd covalent geometry : bond 0.01093 (43607) covalent geometry : angle 1.45841 (59898) hydrogen bonds : bond 0.16493 ( 1899) hydrogen bonds : angle 6.95674 ( 5364) glycosidic custom : bond 0.02690 ( 74) glycosidic custom : angle 21.73565 ( 222) link_ALPHA1-4 : bond 0.02667 ( 49) link_ALPHA1-4 : angle 3.73502 ( 147) link_ALPHA1-6 : bond 0.00358 ( 111) link_ALPHA1-6 : angle 2.45491 ( 333) link_BETA1-4 : bond 0.00460 ( 111) link_BETA1-4 : angle 1.38614 ( 333) link_NAG-ASN : bond 0.00804 ( 111) link_NAG-ASN : angle 4.52553 ( 333) *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 10286 Ramachandran restraints generated. 5143 Oldfield, 0 Emsley, 5143 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 10286 Ramachandran restraints generated. 5143 Oldfield, 0 Emsley, 5143 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 362 residues out of total 4070 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 50 poor density : 312 time to evaluate : 1.283 Fit side-chains REVERT: D 140 ILE cc_start: 0.9483 (OUTLIER) cc_final: 0.9260 (mm) REVERT: J 140 ILE cc_start: 0.9459 (OUTLIER) cc_final: 0.9253 (mm) REVERT: V 50 GLN cc_start: 0.9332 (mm110) cc_final: 0.9120 (mm-40) REVERT: V 140 ILE cc_start: 0.9501 (OUTLIER) cc_final: 0.9243 (mm) REVERT: b 81 LYS cc_start: 0.9263 (tttp) cc_final: 0.9008 (tttt) REVERT: h 50 GLN cc_start: 0.9391 (mm110) cc_final: 0.9002 (OUTLIER) REVERT: h 140 ILE cc_start: 0.9414 (OUTLIER) cc_final: 0.9186 (mp) REVERT: H 64 SER cc_start: 0.8454 (OUTLIER) cc_final: 0.7769 (t) REVERT: B 64 SER cc_start: 0.8302 (OUTLIER) cc_final: 0.7845 (t) REVERT: B 81 LYS cc_start: 0.9314 (tttt) cc_final: 0.9065 (ttpp) REVERT: N 64 SER cc_start: 0.8483 (OUTLIER) cc_final: 0.7503 (t) REVERT: T 64 SER cc_start: 0.8525 (OUTLIER) cc_final: 0.8144 (t) REVERT: W 64 SER cc_start: 0.8481 (OUTLIER) cc_final: 0.7499 (t) REVERT: Z 64 SER cc_start: 0.8516 (OUTLIER) cc_final: 0.7100 (t) REVERT: c 64 SER cc_start: 0.8350 (OUTLIER) cc_final: 0.7706 (t) REVERT: f 50 GLN cc_start: 0.9288 (tp40) cc_final: 0.8870 (mm-40) REVERT: f 64 SER cc_start: 0.8369 (OUTLIER) cc_final: 0.7176 (p) REVERT: f 81 LYS cc_start: 0.9337 (tttt) cc_final: 0.9060 (ttpp) REVERT: i 64 SER cc_start: 0.8325 (OUTLIER) cc_final: 0.7044 (p) REVERT: i 81 LYS cc_start: 0.9348 (tttt) cc_final: 0.8987 (ttpp) REVERT: l 64 SER cc_start: 0.8784 (OUTLIER) cc_final: 0.7879 (p) REVERT: l 81 LYS cc_start: 0.9013 (tttt) cc_final: 0.8684 (ttpp) REVERT: l 120 GLU cc_start: 0.9208 (mt-10) cc_final: 0.9006 (mm-30) outliers start: 50 outliers final: 2 residues processed: 362 average time/residue: 0.9207 time to fit residues: 389.3860 Evaluate side-chains 137 residues out of total 4070 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 15 poor density : 122 time to evaluate : 1.104 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain D residue 140 ILE Chi-restraints excluded: chain J residue 140 ILE Chi-restraints excluded: chain V residue 140 ILE Chi-restraints excluded: chain h residue 140 ILE Chi-restraints excluded: chain L residue 16 LEU Chi-restraints excluded: chain H residue 64 SER Chi-restraints excluded: chain B residue 64 SER Chi-restraints excluded: chain N residue 64 SER Chi-restraints excluded: chain T residue 64 SER Chi-restraints excluded: chain W residue 64 SER Chi-restraints excluded: chain Z residue 64 SER Chi-restraints excluded: chain c residue 64 SER Chi-restraints excluded: chain f residue 64 SER Chi-restraints excluded: chain i residue 64 SER Chi-restraints excluded: chain l residue 64 SER Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 518 random chunks: chunk 394 optimal weight: 5.9990 chunk 430 optimal weight: 1.9990 chunk 41 optimal weight: 0.0970 chunk 265 optimal weight: 10.0000 chunk 497 optimal weight: 4.9990 chunk 414 optimal weight: 10.0000 chunk 310 optimal weight: 4.9990 chunk 488 optimal weight: 6.9990 chunk 366 optimal weight: 0.0470 chunk 223 optimal weight: 8.9990 chunk 516 optimal weight: 7.9990 overall best weight: 2.4282 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: G 54 GLN G 115 GLN D 115 GLN J 115 GLN M 115 GLN P 49 ASN P 115 GLN S 115 GLN V 50 GLN V 115 GLN Y 115 GLN h 115 GLN ** U 144 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** d 144 ASN B 50 GLN N 50 GLN c 144 ASN i 144 ASN l 144 ASN Total number of N/Q/H flips: 18 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3600 r_free = 0.3600 target = 0.076864 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 34)----------------| | r_work = 0.2848 r_free = 0.2848 target = 0.045170 restraints weight = 113417.546| |-----------------------------------------------------------------------------| r_work (start): 0.2739 rms_B_bonded: 4.34 r_work: 0.2576 rms_B_bonded: 4.42 restraints_weight: 0.5000 r_work (final): 0.2576 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8573 moved from start: 0.1758 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.033 44063 Z= 0.165 Angle : 0.757 9.099 61266 Z= 0.339 Chirality : 0.046 0.394 8792 Planarity : 0.005 0.050 6845 Dihedral : 8.471 80.287 14789 Min Nonbonded Distance : 2.403 Molprobity Statistics. All-atom Clashscore : 2.01 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.00 % Favored : 100.00 % Rotamer: Outliers : 1.23 % Allowed : 7.49 % Favored : 91.28 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 1.17 (0.11), residues: 5143 helix: 2.51 (0.14), residues: 1173 sheet: 0.47 (0.12), residues: 1567 loop : 0.21 (0.12), residues: 2403 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.010 0.001 ARG P 71 TYR 0.011 0.001 TYR l 154 PHE 0.011 0.001 PHE a 142 Details of bonding type rmsd covalent geometry : bond 0.00369 (43607) covalent geometry : angle 0.69181 (59898) hydrogen bonds : bond 0.05911 ( 1899) hydrogen bonds : angle 5.02928 ( 5364) glycosidic custom : bond 0.00380 ( 74) glycosidic custom : angle 3.03074 ( 222) link_ALPHA1-4 : bond 0.00646 ( 49) link_ALPHA1-4 : angle 1.65280 ( 147) link_ALPHA1-6 : bond 0.00694 ( 111) link_ALPHA1-6 : angle 1.43699 ( 333) link_BETA1-4 : bond 0.00450 ( 111) link_BETA1-4 : angle 1.27497 ( 333) link_NAG-ASN : bond 0.00356 ( 111) link_NAG-ASN : angle 2.88988 ( 333) *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 10286 Ramachandran restraints generated. 5143 Oldfield, 0 Emsley, 5143 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 10286 Ramachandran restraints generated. 5143 Oldfield, 0 Emsley, 5143 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 202 residues out of total 4070 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 50 poor density : 152 time to evaluate : 1.160 Fit side-chains REVERT: G 113 ARG cc_start: 0.8285 (mtp85) cc_final: 0.8020 (mtp85) REVERT: A 113 ARG cc_start: 0.8136 (mtp85) cc_final: 0.7886 (mtp85) REVERT: D 120 GLU cc_start: 0.8834 (OUTLIER) cc_final: 0.8233 (mp0) REVERT: D 140 ILE cc_start: 0.9215 (OUTLIER) cc_final: 0.8980 (mm) REVERT: J 127 LYS cc_start: 0.9146 (tppt) cc_final: 0.8945 (tppt) REVERT: P 127 LYS cc_start: 0.9156 (tppt) cc_final: 0.8938 (tppt) REVERT: Y 50 GLN cc_start: 0.9299 (mm-40) cc_final: 0.9075 (mm110) REVERT: Y 140 ILE cc_start: 0.9050 (OUTLIER) cc_final: 0.8825 (mp) REVERT: e 115 GLN cc_start: 0.7970 (mt0) cc_final: 0.7470 (pt0) REVERT: h 50 GLN cc_start: 0.9269 (mm110) cc_final: 0.8937 (mm110) REVERT: h 115 GLN cc_start: 0.8205 (mt0) cc_final: 0.8001 (mt0) REVERT: R 120 GLU cc_start: 0.8952 (mt-10) cc_final: 0.8742 (mt-10) REVERT: U 127 LYS cc_start: 0.9173 (ptmt) cc_final: 0.8945 (tppp) REVERT: a 115 GLN cc_start: 0.8542 (mt0) cc_final: 0.8238 (mt0) REVERT: g 115 GLN cc_start: 0.8438 (mt0) cc_final: 0.8236 (mt0) REVERT: B 81 LYS cc_start: 0.8949 (tttt) cc_final: 0.8465 (ttpp) REVERT: f 81 LYS cc_start: 0.8793 (tttt) cc_final: 0.8398 (ttpp) REVERT: i 81 LYS cc_start: 0.8700 (tttt) cc_final: 0.8412 (ttmm) REVERT: l 64 SER cc_start: 0.8819 (OUTLIER) cc_final: 0.8116 (p) REVERT: l 81 LYS cc_start: 0.8337 (tttt) cc_final: 0.7995 (ttpp) REVERT: l 120 GLU cc_start: 0.9058 (mt-10) cc_final: 0.8620 (mm-30) outliers start: 50 outliers final: 12 residues processed: 194 average time/residue: 0.8294 time to fit residues: 191.6674 Evaluate side-chains 135 residues out of total 4070 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 16 poor density : 119 time to evaluate : 1.034 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 43 LEU Chi-restraints excluded: chain D residue 120 GLU Chi-restraints excluded: chain D residue 140 ILE Chi-restraints excluded: chain S residue 16 LEU Chi-restraints excluded: chain S residue 81 LYS Chi-restraints excluded: chain Y residue 140 ILE Chi-restraints excluded: chain R residue 16 LEU Chi-restraints excluded: chain H residue 56 LEU Chi-restraints excluded: chain B residue 56 LEU Chi-restraints excluded: chain K residue 56 LEU Chi-restraints excluded: chain N residue 56 LEU Chi-restraints excluded: chain Q residue 56 LEU Chi-restraints excluded: chain T residue 56 LEU Chi-restraints excluded: chain W residue 56 LEU Chi-restraints excluded: chain i residue 56 LEU Chi-restraints excluded: chain l residue 64 SER Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 518 random chunks: chunk 232 optimal weight: 6.9990 chunk 199 optimal weight: 1.9990 chunk 40 optimal weight: 9.9990 chunk 434 optimal weight: 6.9990 chunk 201 optimal weight: 1.9990 chunk 501 optimal weight: 20.0000 chunk 165 optimal weight: 3.9990 chunk 98 optimal weight: 0.6980 chunk 404 optimal weight: 5.9990 chunk 435 optimal weight: 0.6980 chunk 474 optimal weight: 4.9990 overall best weight: 1.8786 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** D 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 115 GLN e 50 GLN C 155 GLN F 144 ASN U 144 ASN H 144 ASN B 50 GLN B 144 ASN E 144 ASN K 144 ASN N 144 ASN Q 144 ASN W 144 ASN Z 144 ASN f 144 ASN i 50 GLN Total number of N/Q/H flips: 16 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3612 r_free = 0.3612 target = 0.077462 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 54)----------------| | r_work = 0.2876 r_free = 0.2876 target = 0.046105 restraints weight = 113789.207| |-----------------------------------------------------------------------------| r_work (start): 0.2766 rms_B_bonded: 4.33 r_work: 0.2603 rms_B_bonded: 4.44 restraints_weight: 0.5000 r_work (final): 0.2603 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8561 moved from start: 0.2263 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.080 44063 Z= 0.129 Angle : 0.654 8.821 61266 Z= 0.288 Chirality : 0.043 0.332 8792 Planarity : 0.005 0.052 6845 Dihedral : 7.695 74.057 14772 Min Nonbonded Distance : 2.454 Molprobity Statistics. All-atom Clashscore : 1.97 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.54 % Favored : 99.46 % Rotamer: Outliers : 1.30 % Allowed : 7.54 % Favored : 91.15 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 1.77 (0.12), residues: 5143 helix: 3.34 (0.14), residues: 1173 sheet: 0.72 (0.12), residues: 1567 loop : 0.49 (0.13), residues: 2403 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.021 0.002 ARG h 113 TYR 0.012 0.001 TYR Q 136 PHE 0.014 0.001 PHE F 142 Details of bonding type rmsd covalent geometry : bond 0.00290 (43607) covalent geometry : angle 0.59831 (59898) hydrogen bonds : bond 0.04447 ( 1899) hydrogen bonds : angle 4.34140 ( 5364) glycosidic custom : bond 0.00164 ( 74) glycosidic custom : angle 2.08465 ( 222) link_ALPHA1-4 : bond 0.00678 ( 49) link_ALPHA1-4 : angle 1.50954 ( 147) link_ALPHA1-6 : bond 0.00670 ( 111) link_ALPHA1-6 : angle 1.40198 ( 333) link_BETA1-4 : bond 0.00386 ( 111) link_BETA1-4 : angle 1.44906 ( 333) link_NAG-ASN : bond 0.00264 ( 111) link_NAG-ASN : angle 2.53893 ( 333) *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 10286 Ramachandran restraints generated. 5143 Oldfield, 0 Emsley, 5143 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 10286 Ramachandran restraints generated. 5143 Oldfield, 0 Emsley, 5143 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 231 residues out of total 4070 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 53 poor density : 178 time to evaluate : 1.485 Fit side-chains REVERT: G 120 GLU cc_start: 0.8784 (mp0) cc_final: 0.8571 (mp0) REVERT: G 127 LYS cc_start: 0.9222 (tppt) cc_final: 0.9007 (tppt) REVERT: A 113 ARG cc_start: 0.8235 (mtp85) cc_final: 0.7920 (mtp85) REVERT: D 113 ARG cc_start: 0.8849 (ttm-80) cc_final: 0.8197 (mtp85) REVERT: D 120 GLU cc_start: 0.8801 (OUTLIER) cc_final: 0.8229 (mp0) REVERT: D 127 LYS cc_start: 0.9181 (tppt) cc_final: 0.8878 (tppt) REVERT: D 140 ILE cc_start: 0.9265 (OUTLIER) cc_final: 0.9023 (mm) REVERT: J 127 LYS cc_start: 0.9139 (tppt) cc_final: 0.8932 (tppt) REVERT: V 127 LYS cc_start: 0.9126 (tppp) cc_final: 0.8865 (tppp) REVERT: Y 140 ILE cc_start: 0.9096 (OUTLIER) cc_final: 0.8859 (mp) REVERT: b 127 LYS cc_start: 0.9094 (tppt) cc_final: 0.8887 (tppt) REVERT: e 115 GLN cc_start: 0.8065 (mt0) cc_final: 0.7730 (pt0) REVERT: h 50 GLN cc_start: 0.9249 (mm110) cc_final: 0.8933 (mm110) REVERT: R 115 GLN cc_start: 0.8742 (mt0) cc_final: 0.8383 (mt0) REVERT: R 120 GLU cc_start: 0.8873 (mt-10) cc_final: 0.8615 (mt-10) REVERT: a 115 GLN cc_start: 0.8558 (mt0) cc_final: 0.8318 (mt0) REVERT: H 127 LYS cc_start: 0.9393 (tmtm) cc_final: 0.9072 (tmtt) REVERT: B 81 LYS cc_start: 0.8903 (tttt) cc_final: 0.8466 (ttpp) REVERT: E 113 ARG cc_start: 0.8581 (mmm-85) cc_final: 0.8336 (tpp80) REVERT: f 81 LYS cc_start: 0.8762 (tttt) cc_final: 0.8328 (ttpp) REVERT: i 81 LYS cc_start: 0.8667 (tttt) cc_final: 0.8205 (ttpp) REVERT: l 71 ARG cc_start: 0.7442 (OUTLIER) cc_final: 0.6407 (ptt180) REVERT: l 81 LYS cc_start: 0.8287 (tttt) cc_final: 0.8018 (ttpp) REVERT: l 120 GLU cc_start: 0.9044 (mt-10) cc_final: 0.8635 (mm-30) outliers start: 53 outliers final: 15 residues processed: 216 average time/residue: 0.8226 time to fit residues: 211.1366 Evaluate side-chains 142 residues out of total 4070 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 19 poor density : 123 time to evaluate : 1.002 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain D residue 120 GLU Chi-restraints excluded: chain D residue 140 ILE Chi-restraints excluded: chain S residue 81 LYS Chi-restraints excluded: chain S residue 101 ASN Chi-restraints excluded: chain Y residue 140 ILE Chi-restraints excluded: chain H residue 56 LEU Chi-restraints excluded: chain B residue 56 LEU Chi-restraints excluded: chain K residue 56 LEU Chi-restraints excluded: chain N residue 56 LEU Chi-restraints excluded: chain Q residue 56 LEU Chi-restraints excluded: chain Q residue 121 VAL Chi-restraints excluded: chain T residue 121 VAL Chi-restraints excluded: chain W residue 56 LEU Chi-restraints excluded: chain W residue 121 VAL Chi-restraints excluded: chain Z residue 56 LEU Chi-restraints excluded: chain f residue 56 LEU Chi-restraints excluded: chain i residue 56 LEU Chi-restraints excluded: chain i residue 121 VAL Chi-restraints excluded: chain l residue 71 ARG Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 518 random chunks: chunk 217 optimal weight: 7.9990 chunk 106 optimal weight: 1.9990 chunk 46 optimal weight: 8.9990 chunk 340 optimal weight: 6.9990 chunk 300 optimal weight: 10.0000 chunk 491 optimal weight: 9.9990 chunk 406 optimal weight: 10.0000 chunk 352 optimal weight: 0.0170 chunk 0 optimal weight: 10.0000 chunk 516 optimal weight: 6.9990 chunk 311 optimal weight: 0.2980 overall best weight: 3.2624 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: D 115 GLN V 115 GLN h 115 GLN I 115 GLN I 155 GLN C 115 GLN L 115 GLN L 155 GLN O 155 GLN R 155 GLN ** U 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 155 GLN X 115 GLN X 155 GLN a 50 GLN c 144 ASN Total number of N/Q/H flips: 15 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3614 r_free = 0.3614 target = 0.077281 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 42)----------------| | r_work = 0.2838 r_free = 0.2838 target = 0.045300 restraints weight = 115909.959| |-----------------------------------------------------------------------------| r_work (start): 0.2747 rms_B_bonded: 4.36 r_work: 0.2582 rms_B_bonded: 4.50 restraints_weight: 0.5000 r_work (final): 0.2582 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8633 moved from start: 0.2408 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.047 44063 Z= 0.168 Angle : 0.644 7.913 61266 Z= 0.284 Chirality : 0.042 0.330 8792 Planarity : 0.005 0.071 6845 Dihedral : 7.414 69.993 14771 Min Nonbonded Distance : 2.464 Molprobity Statistics. All-atom Clashscore : 1.90 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.31 % Favored : 99.69 % Rotamer: Outliers : 1.79 % Allowed : 8.30 % Favored : 89.90 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 1.85 (0.11), residues: 5143 helix: 3.36 (0.14), residues: 1173 sheet: 0.90 (0.13), residues: 1541 loop : 0.46 (0.12), residues: 2429 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.009 0.001 ARG P 71 TYR 0.013 0.001 TYR H 136 PHE 0.010 0.001 PHE S 119 Details of bonding type rmsd covalent geometry : bond 0.00394 (43607) covalent geometry : angle 0.59214 (59898) hydrogen bonds : bond 0.04729 ( 1899) hydrogen bonds : angle 4.28065 ( 5364) glycosidic custom : bond 0.00096 ( 74) glycosidic custom : angle 1.83441 ( 222) link_ALPHA1-4 : bond 0.00600 ( 49) link_ALPHA1-4 : angle 1.51690 ( 147) link_ALPHA1-6 : bond 0.00563 ( 111) link_ALPHA1-6 : angle 1.45769 ( 333) link_BETA1-4 : bond 0.00352 ( 111) link_BETA1-4 : angle 1.43884 ( 333) link_NAG-ASN : bond 0.00322 ( 111) link_NAG-ASN : angle 2.39423 ( 333) *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 10286 Ramachandran restraints generated. 5143 Oldfield, 0 Emsley, 5143 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 10286 Ramachandran restraints generated. 5143 Oldfield, 0 Emsley, 5143 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 222 residues out of total 4070 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 73 poor density : 149 time to evaluate : 1.453 Fit side-chains REVERT: G 120 GLU cc_start: 0.8849 (mp0) cc_final: 0.8593 (mp0) REVERT: G 127 LYS cc_start: 0.9294 (tppt) cc_final: 0.9052 (tppt) REVERT: G 140 ILE cc_start: 0.9389 (OUTLIER) cc_final: 0.9175 (mm) REVERT: A 113 ARG cc_start: 0.8372 (mtp85) cc_final: 0.8038 (mtp85) REVERT: D 113 ARG cc_start: 0.8884 (ttm-80) cc_final: 0.8309 (mtp85) REVERT: D 120 GLU cc_start: 0.8770 (OUTLIER) cc_final: 0.8242 (mp0) REVERT: D 127 LYS cc_start: 0.9241 (tppt) cc_final: 0.8955 (tppt) REVERT: D 140 ILE cc_start: 0.9386 (OUTLIER) cc_final: 0.9097 (mm) REVERT: J 113 ARG cc_start: 0.8794 (ttm-80) cc_final: 0.8184 (mtp85) REVERT: V 120 GLU cc_start: 0.8843 (OUTLIER) cc_final: 0.8250 (mm-30) REVERT: V 127 LYS cc_start: 0.9144 (tppp) cc_final: 0.8906 (tppp) REVERT: Y 50 GLN cc_start: 0.9314 (mm-40) cc_final: 0.9058 (mm-40) REVERT: Y 140 ILE cc_start: 0.9199 (OUTLIER) cc_final: 0.8985 (mp) REVERT: b 127 LYS cc_start: 0.9131 (tppt) cc_final: 0.8878 (tppt) REVERT: e 115 GLN cc_start: 0.8195 (mt0) cc_final: 0.7821 (pt0) REVERT: e 127 LYS cc_start: 0.9321 (tppt) cc_final: 0.9074 (tppt) REVERT: h 50 GLN cc_start: 0.9242 (mm110) cc_final: 0.8900 (mm110) REVERT: R 115 GLN cc_start: 0.8773 (mt0) cc_final: 0.8458 (mt0) REVERT: R 120 GLU cc_start: 0.8914 (mt-10) cc_final: 0.8639 (mt-10) REVERT: H 127 LYS cc_start: 0.9443 (tmtm) cc_final: 0.8983 (tmtt) REVERT: B 81 LYS cc_start: 0.9011 (tttt) cc_final: 0.8608 (ttpp) REVERT: E 113 ARG cc_start: 0.8620 (mmm-85) cc_final: 0.8415 (tpp80) REVERT: c 144 ASN cc_start: 0.8828 (m-40) cc_final: 0.8615 (p0) REVERT: f 81 LYS cc_start: 0.8817 (tttt) cc_final: 0.8471 (ttpp) REVERT: i 81 LYS cc_start: 0.8726 (tttt) cc_final: 0.8245 (ttpp) REVERT: l 71 ARG cc_start: 0.7667 (mtm180) cc_final: 0.6684 (ptt180) REVERT: l 81 LYS cc_start: 0.8307 (tttt) cc_final: 0.8054 (ttpp) REVERT: l 120 GLU cc_start: 0.9086 (mt-10) cc_final: 0.8606 (mm-30) outliers start: 73 outliers final: 25 residues processed: 207 average time/residue: 0.8739 time to fit residues: 214.8160 Evaluate side-chains 152 residues out of total 4070 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 30 poor density : 122 time to evaluate : 1.561 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain G residue 140 ILE Chi-restraints excluded: chain D residue 120 GLU Chi-restraints excluded: chain D residue 140 ILE Chi-restraints excluded: chain M residue 81 LYS Chi-restraints excluded: chain S residue 81 LYS Chi-restraints excluded: chain S residue 101 ASN Chi-restraints excluded: chain V residue 120 GLU Chi-restraints excluded: chain Y residue 81 LYS Chi-restraints excluded: chain Y residue 140 ILE Chi-restraints excluded: chain b residue 53 ILE Chi-restraints excluded: chain F residue 78 ILE Chi-restraints excluded: chain L residue 144 ASN Chi-restraints excluded: chain O residue 144 ASN Chi-restraints excluded: chain H residue 56 LEU Chi-restraints excluded: chain H residue 121 VAL Chi-restraints excluded: chain B residue 56 LEU Chi-restraints excluded: chain K residue 56 LEU Chi-restraints excluded: chain K residue 121 VAL Chi-restraints excluded: chain N residue 56 LEU Chi-restraints excluded: chain Q residue 56 LEU Chi-restraints excluded: chain T residue 121 VAL Chi-restraints excluded: chain W residue 56 LEU Chi-restraints excluded: chain Z residue 56 LEU Chi-restraints excluded: chain Z residue 121 VAL Chi-restraints excluded: chain c residue 56 LEU Chi-restraints excluded: chain c residue 121 VAL Chi-restraints excluded: chain f residue 56 LEU Chi-restraints excluded: chain f residue 64 SER Chi-restraints excluded: chain i residue 56 LEU Chi-restraints excluded: chain l residue 121 VAL Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 518 random chunks: chunk 406 optimal weight: 1.9990 chunk 489 optimal weight: 7.9990 chunk 259 optimal weight: 4.9990 chunk 486 optimal weight: 3.9990 chunk 469 optimal weight: 7.9990 chunk 241 optimal weight: 3.9990 chunk 465 optimal weight: 8.9990 chunk 320 optimal weight: 5.9990 chunk 411 optimal weight: 0.9990 chunk 236 optimal weight: 0.7980 chunk 198 optimal weight: 1.9990 overall best weight: 1.9588 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: J 50 GLN I 115 GLN ** C 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 155 GLN ** U 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 155 GLN g 115 GLN Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3629 r_free = 0.3629 target = 0.077914 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 39)----------------| | r_work = 0.2869 r_free = 0.2869 target = 0.046171 restraints weight = 115350.850| |-----------------------------------------------------------------------------| r_work (start): 0.2776 rms_B_bonded: 4.31 r_work: 0.2615 rms_B_bonded: 4.45 restraints_weight: 0.5000 r_work (final): 0.2615 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8607 moved from start: 0.2625 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.045 44063 Z= 0.124 Angle : 0.615 7.665 61266 Z= 0.267 Chirality : 0.042 0.326 8792 Planarity : 0.005 0.065 6845 Dihedral : 7.100 65.601 14771 Min Nonbonded Distance : 2.489 Molprobity Statistics. All-atom Clashscore : 2.26 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.66 % Favored : 99.34 % Rotamer: Outliers : 1.57 % Allowed : 9.16 % Favored : 89.26 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 1.93 (0.11), residues: 5143 helix: 3.39 (0.14), residues: 1173 sheet: 1.01 (0.13), residues: 1541 loop : 0.48 (0.12), residues: 2429 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.015 0.001 ARG b 71 TYR 0.013 0.001 TYR l 154 PHE 0.009 0.001 PHE F 142 Details of bonding type rmsd covalent geometry : bond 0.00285 (43607) covalent geometry : angle 0.56334 (59898) hydrogen bonds : bond 0.04147 ( 1899) hydrogen bonds : angle 4.11467 ( 5364) glycosidic custom : bond 0.00119 ( 74) glycosidic custom : angle 1.76950 ( 222) link_ALPHA1-4 : bond 0.00611 ( 49) link_ALPHA1-4 : angle 1.49801 ( 147) link_ALPHA1-6 : bond 0.00592 ( 111) link_ALPHA1-6 : angle 1.41105 ( 333) link_BETA1-4 : bond 0.00340 ( 111) link_BETA1-4 : angle 1.44204 ( 333) link_NAG-ASN : bond 0.00194 ( 111) link_NAG-ASN : angle 2.29250 ( 333) *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 10286 Ramachandran restraints generated. 5143 Oldfield, 0 Emsley, 5143 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 10286 Ramachandran restraints generated. 5143 Oldfield, 0 Emsley, 5143 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 223 residues out of total 4070 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 64 poor density : 159 time to evaluate : 1.306 Fit side-chains REVERT: G 120 GLU cc_start: 0.8828 (mp0) cc_final: 0.8581 (mp0) REVERT: G 127 LYS cc_start: 0.9267 (tppt) cc_final: 0.9023 (tppt) REVERT: A 113 ARG cc_start: 0.8320 (mtp85) cc_final: 0.7997 (mtp85) REVERT: D 113 ARG cc_start: 0.8895 (ttm-80) cc_final: 0.8307 (mtp85) REVERT: D 120 GLU cc_start: 0.8787 (OUTLIER) cc_final: 0.8266 (mp0) REVERT: D 127 LYS cc_start: 0.9258 (tppt) cc_final: 0.8966 (tppt) REVERT: D 140 ILE cc_start: 0.9327 (OUTLIER) cc_final: 0.9092 (mp) REVERT: M 127 LYS cc_start: 0.9263 (tppt) cc_final: 0.9036 (tppt) REVERT: P 127 LYS cc_start: 0.9138 (tppp) cc_final: 0.8822 (tppt) REVERT: S 50 GLN cc_start: 0.9332 (OUTLIER) cc_final: 0.8900 (mp10) REVERT: S 81 LYS cc_start: 0.9368 (OUTLIER) cc_final: 0.9076 (ttmt) REVERT: V 127 LYS cc_start: 0.9164 (tppp) cc_final: 0.8921 (tppp) REVERT: Y 140 ILE cc_start: 0.9175 (OUTLIER) cc_final: 0.8934 (mp) REVERT: b 127 LYS cc_start: 0.9184 (tppt) cc_final: 0.8922 (tppt) REVERT: e 115 GLN cc_start: 0.8205 (mt0) cc_final: 0.7897 (pt0) REVERT: e 127 LYS cc_start: 0.9349 (tppt) cc_final: 0.9099 (tppt) REVERT: h 50 GLN cc_start: 0.9228 (mm110) cc_final: 0.8894 (mm110) REVERT: F 50 GLN cc_start: 0.8735 (mt0) cc_final: 0.8503 (mt0) REVERT: R 81 LYS cc_start: 0.9215 (tttt) cc_final: 0.8996 (ttmt) REVERT: R 115 GLN cc_start: 0.8742 (mt0) cc_final: 0.8448 (mt0) REVERT: R 120 GLU cc_start: 0.8892 (mt-10) cc_final: 0.8593 (mt-10) REVERT: H 127 LYS cc_start: 0.9446 (tmtm) cc_final: 0.8972 (tmtt) REVERT: B 81 LYS cc_start: 0.9008 (tttt) cc_final: 0.8621 (ttpp) REVERT: E 113 ARG cc_start: 0.8584 (mmm-85) cc_final: 0.8349 (tpp80) REVERT: f 81 LYS cc_start: 0.8804 (tttt) cc_final: 0.8453 (ttpp) REVERT: i 81 LYS cc_start: 0.8733 (tttt) cc_final: 0.8222 (ttpp) REVERT: l 71 ARG cc_start: 0.7672 (mtm180) cc_final: 0.6709 (ptt180) REVERT: l 81 LYS cc_start: 0.8266 (tttt) cc_final: 0.8024 (ttpp) REVERT: l 120 GLU cc_start: 0.9127 (mt-10) cc_final: 0.8617 (mm-30) outliers start: 64 outliers final: 28 residues processed: 207 average time/residue: 0.8458 time to fit residues: 206.8045 Evaluate side-chains 160 residues out of total 4070 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 33 poor density : 127 time to evaluate : 1.144 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain D residue 50 GLN Chi-restraints excluded: chain D residue 120 GLU Chi-restraints excluded: chain D residue 140 ILE Chi-restraints excluded: chain M residue 81 LYS Chi-restraints excluded: chain S residue 50 GLN Chi-restraints excluded: chain S residue 81 LYS Chi-restraints excluded: chain Y residue 81 LYS Chi-restraints excluded: chain Y residue 140 ILE Chi-restraints excluded: chain b residue 53 ILE Chi-restraints excluded: chain F residue 78 ILE Chi-restraints excluded: chain L residue 144 ASN Chi-restraints excluded: chain O residue 144 ASN Chi-restraints excluded: chain H residue 56 LEU Chi-restraints excluded: chain H residue 121 VAL Chi-restraints excluded: chain B residue 56 LEU Chi-restraints excluded: chain K residue 56 LEU Chi-restraints excluded: chain K residue 121 VAL Chi-restraints excluded: chain N residue 56 LEU Chi-restraints excluded: chain Q residue 56 LEU Chi-restraints excluded: chain Q residue 121 VAL Chi-restraints excluded: chain T residue 56 LEU Chi-restraints excluded: chain T residue 121 VAL Chi-restraints excluded: chain W residue 56 LEU Chi-restraints excluded: chain W residue 121 VAL Chi-restraints excluded: chain Z residue 56 LEU Chi-restraints excluded: chain Z residue 121 VAL Chi-restraints excluded: chain c residue 56 LEU Chi-restraints excluded: chain c residue 121 VAL Chi-restraints excluded: chain f residue 56 LEU Chi-restraints excluded: chain f residue 64 SER Chi-restraints excluded: chain i residue 56 LEU Chi-restraints excluded: chain i residue 121 VAL Chi-restraints excluded: chain l residue 121 VAL Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 518 random chunks: chunk 163 optimal weight: 40.0000 chunk 259 optimal weight: 2.9990 chunk 509 optimal weight: 50.0000 chunk 194 optimal weight: 2.9990 chunk 472 optimal weight: 3.9990 chunk 2 optimal weight: 5.9990 chunk 426 optimal weight: 5.9990 chunk 121 optimal weight: 4.9990 chunk 123 optimal weight: 1.9990 chunk 257 optimal weight: 0.9990 chunk 18 optimal weight: 9.9990 overall best weight: 2.5990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: V 115 GLN Y 115 GLN I 115 GLN C 115 GLN ** U 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 115 GLN d 155 GLN g 115 GLN Total number of N/Q/H flips: 7 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3619 r_free = 0.3619 target = 0.077487 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 50)----------------| | r_work = 0.2852 r_free = 0.2852 target = 0.045612 restraints weight = 115766.397| |-----------------------------------------------------------------------------| r_work (start): 0.2763 rms_B_bonded: 4.32 r_work: 0.2599 rms_B_bonded: 4.42 restraints_weight: 0.5000 r_work (final): 0.2599 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8627 moved from start: 0.2728 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.047 44063 Z= 0.147 Angle : 0.619 11.116 61266 Z= 0.270 Chirality : 0.042 0.322 8792 Planarity : 0.005 0.081 6845 Dihedral : 6.905 61.948 14771 Min Nonbonded Distance : 2.489 Molprobity Statistics. All-atom Clashscore : 2.44 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.51 % Favored : 99.49 % Rotamer: Outliers : 1.70 % Allowed : 10.12 % Favored : 88.18 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 1.94 (0.11), residues: 5143 helix: 3.37 (0.14), residues: 1173 sheet: 1.05 (0.13), residues: 1541 loop : 0.47 (0.12), residues: 2429 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.017 0.002 ARG Y 71 TYR 0.010 0.001 TYR l 154 PHE 0.009 0.001 PHE S 119 Details of bonding type rmsd covalent geometry : bond 0.00341 (43607) covalent geometry : angle 0.57001 (59898) hydrogen bonds : bond 0.04332 ( 1899) hydrogen bonds : angle 4.10343 ( 5364) glycosidic custom : bond 0.00079 ( 74) glycosidic custom : angle 1.64006 ( 222) link_ALPHA1-4 : bond 0.00563 ( 49) link_ALPHA1-4 : angle 1.53028 ( 147) link_ALPHA1-6 : bond 0.00552 ( 111) link_ALPHA1-6 : angle 1.46490 ( 333) link_BETA1-4 : bond 0.00330 ( 111) link_BETA1-4 : angle 1.45596 ( 333) link_NAG-ASN : bond 0.00264 ( 111) link_NAG-ASN : angle 2.20941 ( 333) *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 10286 Ramachandran restraints generated. 5143 Oldfield, 0 Emsley, 5143 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 10286 Ramachandran restraints generated. 5143 Oldfield, 0 Emsley, 5143 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 214 residues out of total 4070 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 69 poor density : 145 time to evaluate : 1.198 Fit side-chains REVERT: G 113 ARG cc_start: 0.8395 (mtp85) cc_final: 0.8156 (mtp85) REVERT: G 120 GLU cc_start: 0.8806 (mp0) cc_final: 0.8555 (mp0) REVERT: G 127 LYS cc_start: 0.9202 (tppt) cc_final: 0.8895 (tppt) REVERT: A 113 ARG cc_start: 0.8347 (mtp85) cc_final: 0.8006 (mtp85) REVERT: D 71 ARG cc_start: 0.8462 (mmm160) cc_final: 0.8161 (mmp80) REVERT: D 113 ARG cc_start: 0.8913 (ttm-80) cc_final: 0.8326 (mtp85) REVERT: D 120 GLU cc_start: 0.8774 (OUTLIER) cc_final: 0.8263 (mp0) REVERT: D 140 ILE cc_start: 0.9383 (OUTLIER) cc_final: 0.9152 (mp) REVERT: J 113 ARG cc_start: 0.8774 (ttm-80) cc_final: 0.8194 (mtp85) REVERT: M 81 LYS cc_start: 0.9411 (OUTLIER) cc_final: 0.9190 (ttpp) REVERT: M 127 LYS cc_start: 0.9299 (tppt) cc_final: 0.9064 (tppt) REVERT: S 50 GLN cc_start: 0.9352 (OUTLIER) cc_final: 0.8911 (mp10) REVERT: S 81 LYS cc_start: 0.9409 (OUTLIER) cc_final: 0.9063 (ttmt) REVERT: V 50 GLN cc_start: 0.9383 (OUTLIER) cc_final: 0.8894 (mp10) REVERT: V 120 GLU cc_start: 0.8901 (OUTLIER) cc_final: 0.8291 (mm-30) REVERT: V 127 LYS cc_start: 0.9195 (tppp) cc_final: 0.8958 (tppp) REVERT: Y 127 LYS cc_start: 0.9111 (tppt) cc_final: 0.8832 (tppt) REVERT: Y 140 ILE cc_start: 0.9219 (OUTLIER) cc_final: 0.8996 (mp) REVERT: b 127 LYS cc_start: 0.9211 (tppt) cc_final: 0.8933 (tppt) REVERT: e 115 GLN cc_start: 0.8210 (mt0) cc_final: 0.7882 (pt0) REVERT: e 127 LYS cc_start: 0.9379 (tppt) cc_final: 0.9114 (tppt) REVERT: h 50 GLN cc_start: 0.9217 (mm110) cc_final: 0.8877 (mm110) REVERT: R 81 LYS cc_start: 0.9217 (tttt) cc_final: 0.9003 (ttmt) REVERT: R 115 GLN cc_start: 0.8779 (mt0) cc_final: 0.8492 (mt0) REVERT: R 120 GLU cc_start: 0.8896 (mt-10) cc_final: 0.8583 (mt-10) REVERT: H 127 LYS cc_start: 0.9473 (tmtm) cc_final: 0.9017 (tmtt) REVERT: B 81 LYS cc_start: 0.9057 (tttt) cc_final: 0.8681 (ttpp) REVERT: E 113 ARG cc_start: 0.8639 (mmm-85) cc_final: 0.8375 (tpp80) REVERT: f 81 LYS cc_start: 0.8792 (tttt) cc_final: 0.8462 (ttpp) REVERT: i 81 LYS cc_start: 0.8708 (tttt) cc_final: 0.8194 (ttpp) REVERT: l 71 ARG cc_start: 0.7702 (mtm180) cc_final: 0.6744 (ptt180) REVERT: l 81 LYS cc_start: 0.8305 (tttt) cc_final: 0.8043 (ttpp) REVERT: l 120 GLU cc_start: 0.9133 (mt-10) cc_final: 0.8628 (mm-30) outliers start: 69 outliers final: 32 residues processed: 196 average time/residue: 0.9044 time to fit residues: 208.0355 Evaluate side-chains 165 residues out of total 4070 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 40 poor density : 125 time to evaluate : 0.990 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain D residue 50 GLN Chi-restraints excluded: chain D residue 120 GLU Chi-restraints excluded: chain D residue 140 ILE Chi-restraints excluded: chain M residue 81 LYS Chi-restraints excluded: chain S residue 50 GLN Chi-restraints excluded: chain S residue 81 LYS Chi-restraints excluded: chain S residue 101 ASN Chi-restraints excluded: chain V residue 43 LEU Chi-restraints excluded: chain V residue 50 GLN Chi-restraints excluded: chain V residue 53 ILE Chi-restraints excluded: chain V residue 120 GLU Chi-restraints excluded: chain Y residue 53 ILE Chi-restraints excluded: chain Y residue 81 LYS Chi-restraints excluded: chain Y residue 140 ILE Chi-restraints excluded: chain b residue 53 ILE Chi-restraints excluded: chain e residue 53 ILE Chi-restraints excluded: chain F residue 53 ILE Chi-restraints excluded: chain F residue 78 ILE Chi-restraints excluded: chain L residue 144 ASN Chi-restraints excluded: chain H residue 56 LEU Chi-restraints excluded: chain H residue 121 VAL Chi-restraints excluded: chain B residue 56 LEU Chi-restraints excluded: chain K residue 56 LEU Chi-restraints excluded: chain K residue 121 VAL Chi-restraints excluded: chain N residue 56 LEU Chi-restraints excluded: chain Q residue 56 LEU Chi-restraints excluded: chain Q residue 121 VAL Chi-restraints excluded: chain T residue 56 LEU Chi-restraints excluded: chain T residue 121 VAL Chi-restraints excluded: chain W residue 56 LEU Chi-restraints excluded: chain W residue 121 VAL Chi-restraints excluded: chain W residue 144 ASN Chi-restraints excluded: chain Z residue 56 LEU Chi-restraints excluded: chain Z residue 121 VAL Chi-restraints excluded: chain c residue 56 LEU Chi-restraints excluded: chain c residue 121 VAL Chi-restraints excluded: chain f residue 56 LEU Chi-restraints excluded: chain f residue 64 SER Chi-restraints excluded: chain i residue 121 VAL Chi-restraints excluded: chain l residue 121 VAL Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 518 random chunks: chunk 52 optimal weight: 5.9990 chunk 15 optimal weight: 7.9990 chunk 512 optimal weight: 7.9990 chunk 94 optimal weight: 0.8980 chunk 461 optimal weight: 9.9990 chunk 238 optimal weight: 3.9990 chunk 87 optimal weight: 5.9990 chunk 168 optimal weight: 10.0000 chunk 380 optimal weight: 0.7980 chunk 123 optimal weight: 4.9990 chunk 327 optimal weight: 0.3980 overall best weight: 2.2184 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: e 50 GLN I 115 GLN C 115 GLN F 115 GLN L 115 GLN ** U 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 115 GLN g 115 GLN g 155 GLN j 155 GLN Total number of N/Q/H flips: 9 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3626 r_free = 0.3626 target = 0.077700 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 53)----------------| | r_work = 0.2865 r_free = 0.2865 target = 0.045968 restraints weight = 115513.401| |-----------------------------------------------------------------------------| r_work (start): 0.2774 rms_B_bonded: 4.28 r_work: 0.2611 rms_B_bonded: 4.40 restraints_weight: 0.5000 r_work (final): 0.2611 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8613 moved from start: 0.2861 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.037 44063 Z= 0.130 Angle : 0.608 10.186 61266 Z= 0.264 Chirality : 0.042 0.320 8792 Planarity : 0.005 0.092 6845 Dihedral : 6.717 57.271 14771 Min Nonbonded Distance : 2.492 Molprobity Statistics. All-atom Clashscore : 2.56 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.74 % Favored : 99.26 % Rotamer: Outliers : 1.57 % Allowed : 10.84 % Favored : 87.59 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 1.96 (0.11), residues: 5143 helix: 3.38 (0.14), residues: 1173 sheet: 1.11 (0.13), residues: 1541 loop : 0.46 (0.12), residues: 2429 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.016 0.002 ARG A 71 TYR 0.009 0.001 TYR l 154 PHE 0.010 0.001 PHE S 119 Details of bonding type rmsd covalent geometry : bond 0.00302 (43607) covalent geometry : angle 0.56086 (59898) hydrogen bonds : bond 0.04100 ( 1899) hydrogen bonds : angle 4.02732 ( 5364) glycosidic custom : bond 0.00097 ( 74) glycosidic custom : angle 1.57485 ( 222) link_ALPHA1-4 : bond 0.00571 ( 49) link_ALPHA1-4 : angle 1.51487 ( 147) link_ALPHA1-6 : bond 0.00565 ( 111) link_ALPHA1-6 : angle 1.42240 ( 333) link_BETA1-4 : bond 0.00340 ( 111) link_BETA1-4 : angle 1.44047 ( 333) link_NAG-ASN : bond 0.00199 ( 111) link_NAG-ASN : angle 2.15935 ( 333) *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 10286 Ramachandran restraints generated. 5143 Oldfield, 0 Emsley, 5143 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 10286 Ramachandran restraints generated. 5143 Oldfield, 0 Emsley, 5143 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 210 residues out of total 4070 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 64 poor density : 146 time to evaluate : 1.337 Fit side-chains revert: symmetry clash REVERT: G 120 GLU cc_start: 0.8795 (mp0) cc_final: 0.8559 (mp0) REVERT: G 127 LYS cc_start: 0.9231 (tppt) cc_final: 0.8973 (tppt) REVERT: A 113 ARG cc_start: 0.8347 (mtp85) cc_final: 0.8004 (mtp85) REVERT: D 113 ARG cc_start: 0.8940 (ttm-80) cc_final: 0.8346 (mtp85) REVERT: D 120 GLU cc_start: 0.8775 (OUTLIER) cc_final: 0.8265 (mp0) REVERT: D 140 ILE cc_start: 0.9371 (OUTLIER) cc_final: 0.9131 (mp) REVERT: J 113 ARG cc_start: 0.8754 (ttm-80) cc_final: 0.8155 (mtp85) REVERT: M 71 ARG cc_start: 0.8426 (mmm160) cc_final: 0.8122 (mtp-110) REVERT: M 81 LYS cc_start: 0.9424 (OUTLIER) cc_final: 0.9196 (ttpp) REVERT: M 127 LYS cc_start: 0.9315 (tppt) cc_final: 0.9041 (tppt) REVERT: P 127 LYS cc_start: 0.9037 (tppp) cc_final: 0.8812 (tppp) REVERT: S 50 GLN cc_start: 0.9343 (OUTLIER) cc_final: 0.8895 (mp10) REVERT: S 81 LYS cc_start: 0.9387 (OUTLIER) cc_final: 0.9127 (ttmt) REVERT: S 127 LYS cc_start: 0.9199 (tppp) cc_final: 0.8990 (tppp) REVERT: V 50 GLN cc_start: 0.9375 (OUTLIER) cc_final: 0.8888 (mp10) REVERT: V 120 GLU cc_start: 0.8913 (OUTLIER) cc_final: 0.8323 (mm-30) REVERT: V 127 LYS cc_start: 0.9186 (tppp) cc_final: 0.8948 (tppp) REVERT: Y 127 LYS cc_start: 0.9141 (tppt) cc_final: 0.8867 (tppt) REVERT: Y 140 ILE cc_start: 0.9201 (OUTLIER) cc_final: 0.8967 (mp) REVERT: b 50 GLN cc_start: 0.9255 (mm-40) cc_final: 0.8948 (mp10) REVERT: b 71 ARG cc_start: 0.8392 (mmm160) cc_final: 0.8076 (mmt180) REVERT: b 127 LYS cc_start: 0.9233 (tppt) cc_final: 0.8952 (tppt) REVERT: e 115 GLN cc_start: 0.8179 (mt0) cc_final: 0.7888 (pt0) REVERT: e 127 LYS cc_start: 0.9374 (tppt) cc_final: 0.9133 (tppt) REVERT: h 50 GLN cc_start: 0.9206 (mm110) cc_final: 0.8869 (mm110) REVERT: F 50 GLN cc_start: 0.8839 (mt0) cc_final: 0.8564 (mt0) REVERT: R 81 LYS cc_start: 0.9218 (tttt) cc_final: 0.9016 (ttmt) REVERT: R 115 GLN cc_start: 0.8747 (mt0) cc_final: 0.8491 (mt0) REVERT: R 120 GLU cc_start: 0.8876 (mt-10) cc_final: 0.8546 (mt-10) REVERT: H 127 LYS cc_start: 0.9471 (tmtm) cc_final: 0.9016 (tmtt) REVERT: B 81 LYS cc_start: 0.9044 (tttt) cc_final: 0.8668 (ttpp) REVERT: f 81 LYS cc_start: 0.8772 (tttt) cc_final: 0.8449 (ttpp) REVERT: i 81 LYS cc_start: 0.8709 (tttt) cc_final: 0.8208 (ttpp) REVERT: l 71 ARG cc_start: 0.7699 (mtm180) cc_final: 0.6735 (ptt180) REVERT: l 81 LYS cc_start: 0.8327 (tttt) cc_final: 0.8055 (ttpp) outliers start: 64 outliers final: 33 residues processed: 195 average time/residue: 0.8884 time to fit residues: 203.5442 Evaluate side-chains 176 residues out of total 4070 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 41 poor density : 135 time to evaluate : 1.203 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 140 ILE Chi-restraints excluded: chain D residue 50 GLN Chi-restraints excluded: chain D residue 120 GLU Chi-restraints excluded: chain D residue 140 ILE Chi-restraints excluded: chain M residue 81 LYS Chi-restraints excluded: chain S residue 50 GLN Chi-restraints excluded: chain S residue 81 LYS Chi-restraints excluded: chain S residue 101 ASN Chi-restraints excluded: chain V residue 50 GLN Chi-restraints excluded: chain V residue 53 ILE Chi-restraints excluded: chain V residue 120 GLU Chi-restraints excluded: chain Y residue 53 ILE Chi-restraints excluded: chain Y residue 81 LYS Chi-restraints excluded: chain Y residue 140 ILE Chi-restraints excluded: chain b residue 53 ILE Chi-restraints excluded: chain e residue 53 ILE Chi-restraints excluded: chain F residue 53 ILE Chi-restraints excluded: chain F residue 78 ILE Chi-restraints excluded: chain H residue 56 LEU Chi-restraints excluded: chain H residue 121 VAL Chi-restraints excluded: chain B residue 56 LEU Chi-restraints excluded: chain K residue 56 LEU Chi-restraints excluded: chain K residue 121 VAL Chi-restraints excluded: chain N residue 56 LEU Chi-restraints excluded: chain Q residue 56 LEU Chi-restraints excluded: chain Q residue 121 VAL Chi-restraints excluded: chain T residue 56 LEU Chi-restraints excluded: chain T residue 121 VAL Chi-restraints excluded: chain W residue 56 LEU Chi-restraints excluded: chain W residue 64 SER Chi-restraints excluded: chain W residue 121 VAL Chi-restraints excluded: chain W residue 144 ASN Chi-restraints excluded: chain Z residue 56 LEU Chi-restraints excluded: chain Z residue 64 SER Chi-restraints excluded: chain Z residue 121 VAL Chi-restraints excluded: chain c residue 56 LEU Chi-restraints excluded: chain c residue 121 VAL Chi-restraints excluded: chain f residue 56 LEU Chi-restraints excluded: chain f residue 64 SER Chi-restraints excluded: chain i residue 121 VAL Chi-restraints excluded: chain l residue 121 VAL Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 518 random chunks: chunk 178 optimal weight: 3.9990 chunk 143 optimal weight: 7.9990 chunk 444 optimal weight: 5.9990 chunk 194 optimal weight: 5.9990 chunk 341 optimal weight: 10.0000 chunk 268 optimal weight: 6.9990 chunk 33 optimal weight: 9.9990 chunk 192 optimal weight: 8.9990 chunk 191 optimal weight: 6.9990 chunk 275 optimal weight: 0.9980 chunk 295 optimal weight: 0.8980 overall best weight: 3.5786 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: G 115 GLN e 50 GLN L 115 GLN U 115 GLN a 115 GLN g 115 GLN Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3605 r_free = 0.3605 target = 0.076726 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 50)----------------| | r_work = 0.2829 r_free = 0.2829 target = 0.044777 restraints weight = 115568.252| |-----------------------------------------------------------------------------| r_work (start): 0.2737 rms_B_bonded: 4.30 r_work: 0.2572 rms_B_bonded: 4.42 restraints_weight: 0.5000 r_work (final): 0.2572 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8640 moved from start: 0.2887 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.045 44063 Z= 0.179 Angle : 0.623 10.178 61266 Z= 0.275 Chirality : 0.042 0.323 8792 Planarity : 0.005 0.074 6845 Dihedral : 6.661 58.496 14771 Min Nonbonded Distance : 2.487 Molprobity Statistics. All-atom Clashscore : 2.52 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.82 % Favored : 99.18 % Rotamer: Outliers : 1.33 % Allowed : 11.43 % Favored : 87.25 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 1.89 (0.11), residues: 5143 helix: 3.31 (0.14), residues: 1173 sheet: 1.13 (0.13), residues: 1553 loop : 0.37 (0.12), residues: 2417 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.022 0.002 ARG Y 71 TYR 0.011 0.001 TYR l 154 PHE 0.011 0.001 PHE C 39 Details of bonding type rmsd covalent geometry : bond 0.00421 (43607) covalent geometry : angle 0.57831 (59898) hydrogen bonds : bond 0.04729 ( 1899) hydrogen bonds : angle 4.14764 ( 5364) glycosidic custom : bond 0.00084 ( 74) glycosidic custom : angle 1.41631 ( 222) link_ALPHA1-4 : bond 0.00501 ( 49) link_ALPHA1-4 : angle 1.57304 ( 147) link_ALPHA1-6 : bond 0.00512 ( 111) link_ALPHA1-6 : angle 1.47774 ( 333) link_BETA1-4 : bond 0.00325 ( 111) link_BETA1-4 : angle 1.46111 ( 333) link_NAG-ASN : bond 0.00324 ( 111) link_NAG-ASN : angle 2.14829 ( 333) *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 10286 Ramachandran restraints generated. 5143 Oldfield, 0 Emsley, 5143 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 10286 Ramachandran restraints generated. 5143 Oldfield, 0 Emsley, 5143 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 189 residues out of total 4070 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 54 poor density : 135 time to evaluate : 1.624 Fit side-chains REVERT: G 120 GLU cc_start: 0.8767 (mp0) cc_final: 0.8465 (mp0) REVERT: G 127 LYS cc_start: 0.9242 (tppt) cc_final: 0.8969 (tppt) REVERT: A 71 ARG cc_start: 0.8411 (mmm-85) cc_final: 0.8012 (mmm-85) REVERT: A 113 ARG cc_start: 0.8392 (mtp85) cc_final: 0.8005 (mtp85) REVERT: D 50 GLN cc_start: 0.9249 (OUTLIER) cc_final: 0.8774 (mp10) REVERT: D 71 ARG cc_start: 0.8516 (mmm160) cc_final: 0.8048 (mmp-170) REVERT: D 113 ARG cc_start: 0.8937 (ttm-80) cc_final: 0.8357 (mtp85) REVERT: D 120 GLU cc_start: 0.8770 (OUTLIER) cc_final: 0.8257 (mp0) REVERT: D 140 ILE cc_start: 0.9412 (OUTLIER) cc_final: 0.9158 (mm) REVERT: J 113 ARG cc_start: 0.8764 (ttm-80) cc_final: 0.8188 (mtp85) REVERT: J 127 LYS cc_start: 0.9175 (tppt) cc_final: 0.8921 (tppt) REVERT: M 81 LYS cc_start: 0.9428 (OUTLIER) cc_final: 0.9197 (ttpp) REVERT: M 127 LYS cc_start: 0.9339 (tppt) cc_final: 0.9111 (tppt) REVERT: P 127 LYS cc_start: 0.9141 (tppp) cc_final: 0.8777 (tppt) REVERT: S 50 GLN cc_start: 0.9355 (OUTLIER) cc_final: 0.8900 (mp10) REVERT: S 81 LYS cc_start: 0.9423 (OUTLIER) cc_final: 0.9089 (ttmt) REVERT: S 127 LYS cc_start: 0.9214 (tppp) cc_final: 0.9000 (tppp) REVERT: V 50 GLN cc_start: 0.9398 (OUTLIER) cc_final: 0.8880 (mp10) REVERT: V 71 ARG cc_start: 0.8334 (mmm160) cc_final: 0.7767 (mmp-170) REVERT: V 120 GLU cc_start: 0.8852 (OUTLIER) cc_final: 0.8239 (mm-30) REVERT: V 127 LYS cc_start: 0.9196 (tppp) cc_final: 0.8954 (tppp) REVERT: Y 127 LYS cc_start: 0.9174 (tppt) cc_final: 0.8936 (tppt) REVERT: Y 140 ILE cc_start: 0.9245 (OUTLIER) cc_final: 0.9037 (mp) REVERT: b 50 GLN cc_start: 0.9278 (mm-40) cc_final: 0.8893 (mp10) REVERT: b 71 ARG cc_start: 0.8364 (mmm160) cc_final: 0.8043 (mmt180) REVERT: b 127 LYS cc_start: 0.9246 (tppt) cc_final: 0.8962 (tppt) REVERT: e 81 LYS cc_start: 0.8962 (OUTLIER) cc_final: 0.8612 (tttp) REVERT: e 115 GLN cc_start: 0.8200 (mt0) cc_final: 0.7899 (pt0) REVERT: e 127 LYS cc_start: 0.9375 (tppt) cc_final: 0.9106 (tppt) REVERT: h 50 GLN cc_start: 0.9236 (mm110) cc_final: 0.8882 (mm110) REVERT: R 81 LYS cc_start: 0.9226 (tttt) cc_final: 0.9014 (ttmt) REVERT: R 115 GLN cc_start: 0.8762 (mt0) cc_final: 0.8462 (mt0) REVERT: R 120 GLU cc_start: 0.8894 (mt-10) cc_final: 0.8556 (mt-10) REVERT: H 127 LYS cc_start: 0.9517 (tmtm) cc_final: 0.9078 (tmtt) REVERT: B 81 LYS cc_start: 0.9065 (tttt) cc_final: 0.8675 (ttpp) REVERT: f 81 LYS cc_start: 0.8800 (tttt) cc_final: 0.8471 (ttpp) REVERT: i 81 LYS cc_start: 0.8705 (tttt) cc_final: 0.8335 (ttmt) REVERT: l 71 ARG cc_start: 0.7730 (mtm180) cc_final: 0.6811 (ptt180) REVERT: l 81 LYS cc_start: 0.8353 (tttt) cc_final: 0.8082 (ttpp) REVERT: l 120 GLU cc_start: 0.9134 (mt-10) cc_final: 0.8574 (mm-30) outliers start: 54 outliers final: 34 residues processed: 175 average time/residue: 1.1490 time to fit residues: 233.4710 Evaluate side-chains 173 residues out of total 4070 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 44 poor density : 129 time to evaluate : 1.426 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 140 ILE Chi-restraints excluded: chain D residue 50 GLN Chi-restraints excluded: chain D residue 120 GLU Chi-restraints excluded: chain D residue 140 ILE Chi-restraints excluded: chain M residue 81 LYS Chi-restraints excluded: chain S residue 50 GLN Chi-restraints excluded: chain S residue 53 ILE Chi-restraints excluded: chain S residue 81 LYS Chi-restraints excluded: chain S residue 101 ASN Chi-restraints excluded: chain V residue 43 LEU Chi-restraints excluded: chain V residue 50 GLN Chi-restraints excluded: chain V residue 53 ILE Chi-restraints excluded: chain V residue 120 GLU Chi-restraints excluded: chain Y residue 53 ILE Chi-restraints excluded: chain Y residue 81 LYS Chi-restraints excluded: chain Y residue 140 ILE Chi-restraints excluded: chain b residue 53 ILE Chi-restraints excluded: chain e residue 53 ILE Chi-restraints excluded: chain e residue 81 LYS Chi-restraints excluded: chain F residue 78 ILE Chi-restraints excluded: chain H residue 56 LEU Chi-restraints excluded: chain H residue 121 VAL Chi-restraints excluded: chain B residue 56 LEU Chi-restraints excluded: chain K residue 56 LEU Chi-restraints excluded: chain K residue 121 VAL Chi-restraints excluded: chain N residue 56 LEU Chi-restraints excluded: chain Q residue 56 LEU Chi-restraints excluded: chain Q residue 121 VAL Chi-restraints excluded: chain T residue 56 LEU Chi-restraints excluded: chain T residue 121 VAL Chi-restraints excluded: chain W residue 56 LEU Chi-restraints excluded: chain W residue 64 SER Chi-restraints excluded: chain W residue 121 VAL Chi-restraints excluded: chain W residue 144 ASN Chi-restraints excluded: chain Z residue 56 LEU Chi-restraints excluded: chain Z residue 64 SER Chi-restraints excluded: chain Z residue 121 VAL Chi-restraints excluded: chain c residue 56 LEU Chi-restraints excluded: chain c residue 121 VAL Chi-restraints excluded: chain f residue 56 LEU Chi-restraints excluded: chain f residue 64 SER Chi-restraints excluded: chain i residue 56 LEU Chi-restraints excluded: chain i residue 121 VAL Chi-restraints excluded: chain l residue 121 VAL Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 518 random chunks: chunk 228 optimal weight: 5.9990 chunk 303 optimal weight: 0.3980 chunk 247 optimal weight: 0.0870 chunk 213 optimal weight: 7.9990 chunk 161 optimal weight: 30.0000 chunk 319 optimal weight: 10.0000 chunk 269 optimal weight: 0.7980 chunk 74 optimal weight: 6.9990 chunk 248 optimal weight: 1.9990 chunk 404 optimal weight: 4.9990 chunk 110 optimal weight: 7.9990 overall best weight: 1.6562 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: P 50 GLN L 115 GLN U 50 GLN U 115 GLN a 115 GLN g 115 GLN Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3623 r_free = 0.3623 target = 0.077609 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 50)----------------| | r_work = 0.2864 r_free = 0.2864 target = 0.045940 restraints weight = 114639.982| |-----------------------------------------------------------------------------| r_work (start): 0.2774 rms_B_bonded: 4.27 r_work: 0.2612 rms_B_bonded: 4.38 restraints_weight: 0.5000 r_work (final): 0.2612 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8613 moved from start: 0.3023 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.035 44063 Z= 0.115 Angle : 0.597 10.648 61266 Z= 0.259 Chirality : 0.042 0.326 8792 Planarity : 0.005 0.080 6845 Dihedral : 6.485 57.433 14771 Min Nonbonded Distance : 2.488 Molprobity Statistics. All-atom Clashscore : 2.64 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.91 % Favored : 99.09 % Rotamer: Outliers : 1.15 % Allowed : 12.04 % Favored : 86.81 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 1.97 (0.11), residues: 5143 helix: 3.37 (0.14), residues: 1173 sheet: 1.14 (0.13), residues: 1541 loop : 0.46 (0.12), residues: 2429 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.020 0.002 ARG J 71 TYR 0.009 0.001 TYR l 154 PHE 0.011 0.001 PHE C 39 Details of bonding type rmsd covalent geometry : bond 0.00260 (43607) covalent geometry : angle 0.55169 (59898) hydrogen bonds : bond 0.04024 ( 1899) hydrogen bonds : angle 3.99494 ( 5364) glycosidic custom : bond 0.00108 ( 74) glycosidic custom : angle 1.43106 ( 222) link_ALPHA1-4 : bond 0.00560 ( 49) link_ALPHA1-4 : angle 1.51865 ( 147) link_ALPHA1-6 : bond 0.00579 ( 111) link_ALPHA1-6 : angle 1.40771 ( 333) link_BETA1-4 : bond 0.00333 ( 111) link_BETA1-4 : angle 1.43019 ( 333) link_NAG-ASN : bond 0.00179 ( 111) link_NAG-ASN : angle 2.10608 ( 333) *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 10286 Ramachandran restraints generated. 5143 Oldfield, 0 Emsley, 5143 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 10286 Ramachandran restraints generated. 5143 Oldfield, 0 Emsley, 5143 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 188 residues out of total 4070 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 47 poor density : 141 time to evaluate : 1.552 Fit side-chains REVERT: G 120 GLU cc_start: 0.8755 (mp0) cc_final: 0.8474 (mp0) REVERT: G 127 LYS cc_start: 0.9200 (tppt) cc_final: 0.8949 (tppt) REVERT: A 71 ARG cc_start: 0.8462 (mmm-85) cc_final: 0.8010 (mmm-85) REVERT: A 113 ARG cc_start: 0.8371 (mtp85) cc_final: 0.8061 (mtp85) REVERT: D 50 GLN cc_start: 0.9261 (OUTLIER) cc_final: 0.8758 (mp10) REVERT: D 71 ARG cc_start: 0.8498 (mmm160) cc_final: 0.7876 (mmp-170) REVERT: D 113 ARG cc_start: 0.8924 (ttm-80) cc_final: 0.8337 (mtp85) REVERT: D 120 GLU cc_start: 0.8730 (OUTLIER) cc_final: 0.8223 (mp0) REVERT: J 127 LYS cc_start: 0.9159 (tppt) cc_final: 0.8922 (tppt) REVERT: M 81 LYS cc_start: 0.9409 (OUTLIER) cc_final: 0.9101 (ttmt) REVERT: M 127 LYS cc_start: 0.9335 (tppt) cc_final: 0.9099 (tppt) REVERT: P 127 LYS cc_start: 0.9130 (tppp) cc_final: 0.8903 (tppp) REVERT: S 50 GLN cc_start: 0.9331 (OUTLIER) cc_final: 0.8878 (mp10) REVERT: S 81 LYS cc_start: 0.9391 (OUTLIER) cc_final: 0.9132 (ttmt) REVERT: S 127 LYS cc_start: 0.9208 (tppp) cc_final: 0.8910 (OUTLIER) REVERT: V 50 GLN cc_start: 0.9387 (OUTLIER) cc_final: 0.8873 (mp10) REVERT: V 120 GLU cc_start: 0.8851 (OUTLIER) cc_final: 0.8244 (mm-30) REVERT: V 127 LYS cc_start: 0.9179 (tppp) cc_final: 0.8863 (tppp) REVERT: Y 127 LYS cc_start: 0.9180 (tppt) cc_final: 0.8946 (tppt) REVERT: Y 140 ILE cc_start: 0.9191 (OUTLIER) cc_final: 0.8951 (mp) REVERT: b 50 GLN cc_start: 0.9274 (mm-40) cc_final: 0.8887 (mp10) REVERT: b 71 ARG cc_start: 0.8335 (mmm160) cc_final: 0.7893 (mmt180) REVERT: b 127 LYS cc_start: 0.9233 (tppt) cc_final: 0.8975 (tppt) REVERT: e 115 GLN cc_start: 0.8194 (mt0) cc_final: 0.7926 (pt0) REVERT: e 127 LYS cc_start: 0.9367 (tppt) cc_final: 0.9129 (tppt) REVERT: h 50 GLN cc_start: 0.9219 (mm110) cc_final: 0.8861 (mm110) REVERT: R 115 GLN cc_start: 0.8751 (mt0) cc_final: 0.8491 (mt0) REVERT: R 120 GLU cc_start: 0.8848 (mt-10) cc_final: 0.8504 (mt-10) REVERT: H 127 LYS cc_start: 0.9502 (tmtm) cc_final: 0.9064 (tmtt) REVERT: B 81 LYS cc_start: 0.9059 (tttt) cc_final: 0.8676 (ttpp) REVERT: f 81 LYS cc_start: 0.8776 (tttt) cc_final: 0.8455 (ttpp) REVERT: i 81 LYS cc_start: 0.8691 (tttt) cc_final: 0.8333 (ttmt) REVERT: l 71 ARG cc_start: 0.7715 (mtm180) cc_final: 0.6849 (ptt180) REVERT: l 81 LYS cc_start: 0.8333 (tttt) cc_final: 0.8080 (ttpp) REVERT: l 120 GLU cc_start: 0.9112 (mt-10) cc_final: 0.8551 (mm-30) outliers start: 47 outliers final: 31 residues processed: 176 average time/residue: 1.0381 time to fit residues: 212.9989 Evaluate side-chains 167 residues out of total 4070 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 38 poor density : 129 time to evaluate : 1.578 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain D residue 50 GLN Chi-restraints excluded: chain D residue 120 GLU Chi-restraints excluded: chain M residue 81 LYS Chi-restraints excluded: chain S residue 50 GLN Chi-restraints excluded: chain S residue 81 LYS Chi-restraints excluded: chain S residue 101 ASN Chi-restraints excluded: chain V residue 50 GLN Chi-restraints excluded: chain V residue 120 GLU Chi-restraints excluded: chain Y residue 53 ILE Chi-restraints excluded: chain Y residue 81 LYS Chi-restraints excluded: chain Y residue 140 ILE Chi-restraints excluded: chain b residue 53 ILE Chi-restraints excluded: chain e residue 53 ILE Chi-restraints excluded: chain F residue 53 ILE Chi-restraints excluded: chain F residue 78 ILE Chi-restraints excluded: chain H residue 56 LEU Chi-restraints excluded: chain H residue 121 VAL Chi-restraints excluded: chain B residue 56 LEU Chi-restraints excluded: chain K residue 56 LEU Chi-restraints excluded: chain K residue 121 VAL Chi-restraints excluded: chain N residue 56 LEU Chi-restraints excluded: chain Q residue 56 LEU Chi-restraints excluded: chain Q residue 121 VAL Chi-restraints excluded: chain T residue 56 LEU Chi-restraints excluded: chain T residue 121 VAL Chi-restraints excluded: chain W residue 56 LEU Chi-restraints excluded: chain W residue 64 SER Chi-restraints excluded: chain W residue 121 VAL Chi-restraints excluded: chain Z residue 56 LEU Chi-restraints excluded: chain Z residue 64 SER Chi-restraints excluded: chain Z residue 121 VAL Chi-restraints excluded: chain c residue 56 LEU Chi-restraints excluded: chain c residue 121 VAL Chi-restraints excluded: chain f residue 56 LEU Chi-restraints excluded: chain f residue 64 SER Chi-restraints excluded: chain i residue 56 LEU Chi-restraints excluded: chain i residue 121 VAL Chi-restraints excluded: chain l residue 121 VAL Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 518 random chunks: chunk 437 optimal weight: 5.9990 chunk 315 optimal weight: 7.9990 chunk 407 optimal weight: 0.8980 chunk 171 optimal weight: 2.9990 chunk 459 optimal weight: 5.9990 chunk 155 optimal weight: 0.9990 chunk 76 optimal weight: 5.9990 chunk 238 optimal weight: 0.9990 chunk 502 optimal weight: 5.9990 chunk 466 optimal weight: 9.9990 chunk 468 optimal weight: 8.9990 overall best weight: 2.3788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: F 50 GLN L 115 GLN U 115 GLN a 115 GLN g 115 GLN Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3616 r_free = 0.3616 target = 0.077609 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 39)----------------| | r_work = 0.2838 r_free = 0.2838 target = 0.045322 restraints weight = 114352.266| |-----------------------------------------------------------------------------| r_work (start): 0.2753 rms_B_bonded: 4.40 r_work: 0.2589 rms_B_bonded: 4.50 restraints_weight: 0.5000 r_work (final): 0.2589 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8621 moved from start: 0.3065 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.038 44063 Z= 0.135 Angle : 0.598 11.434 61266 Z= 0.261 Chirality : 0.042 0.314 8792 Planarity : 0.005 0.081 6845 Dihedral : 6.419 57.521 14769 Min Nonbonded Distance : 2.488 Molprobity Statistics. All-atom Clashscore : 2.58 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.95 % Favored : 99.05 % Rotamer: Outliers : 1.18 % Allowed : 12.41 % Favored : 86.41 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 2.00 (0.11), residues: 5143 helix: 3.37 (0.14), residues: 1173 sheet: 1.22 (0.13), residues: 1553 loop : 0.43 (0.12), residues: 2417 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.020 0.002 ARG V 71 TYR 0.009 0.001 TYR l 154 PHE 0.011 0.001 PHE C 39 Details of bonding type rmsd covalent geometry : bond 0.00316 (43607) covalent geometry : angle 0.55379 (59898) hydrogen bonds : bond 0.04157 ( 1899) hydrogen bonds : angle 4.00448 ( 5364) glycosidic custom : bond 0.00072 ( 74) glycosidic custom : angle 1.37342 ( 222) link_ALPHA1-4 : bond 0.00535 ( 49) link_ALPHA1-4 : angle 1.53314 ( 147) link_ALPHA1-6 : bond 0.00546 ( 111) link_ALPHA1-6 : angle 1.43932 ( 333) link_BETA1-4 : bond 0.00334 ( 111) link_BETA1-4 : angle 1.42744 ( 333) link_NAG-ASN : bond 0.00229 ( 111) link_NAG-ASN : angle 2.03623 ( 333) ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 10286 Ramachandran restraints generated. 5143 Oldfield, 0 Emsley, 5143 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 10286 Ramachandran restraints generated. 5143 Oldfield, 0 Emsley, 5143 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 181 residues out of total 4070 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 48 poor density : 133 time to evaluate : 1.161 Fit side-chains REVERT: G 120 GLU cc_start: 0.8770 (mp0) cc_final: 0.8481 (mp0) REVERT: G 127 LYS cc_start: 0.9208 (tppt) cc_final: 0.8949 (tppt) REVERT: A 71 ARG cc_start: 0.8501 (mmm-85) cc_final: 0.8090 (mmm-85) REVERT: A 113 ARG cc_start: 0.8372 (mtp85) cc_final: 0.8044 (mtp85) REVERT: D 50 GLN cc_start: 0.9230 (OUTLIER) cc_final: 0.8754 (mp10) REVERT: D 71 ARG cc_start: 0.8514 (mmm160) cc_final: 0.7912 (mmp-170) REVERT: D 113 ARG cc_start: 0.8954 (ttm-80) cc_final: 0.8353 (mtp85) REVERT: D 120 GLU cc_start: 0.8737 (OUTLIER) cc_final: 0.8220 (mp0) REVERT: J 71 ARG cc_start: 0.8306 (mtp-110) cc_final: 0.7995 (mtp-110) REVERT: J 113 ARG cc_start: 0.8781 (ttm-80) cc_final: 0.8242 (mtp85) REVERT: J 127 LYS cc_start: 0.9162 (tppt) cc_final: 0.8919 (tppt) REVERT: M 71 ARG cc_start: 0.8249 (mtp-110) cc_final: 0.7857 (mtp-110) REVERT: M 81 LYS cc_start: 0.9410 (OUTLIER) cc_final: 0.9119 (ttpp) REVERT: M 127 LYS cc_start: 0.9340 (tppt) cc_final: 0.9106 (tppt) REVERT: P 120 GLU cc_start: 0.8811 (OUTLIER) cc_final: 0.8422 (mp0) REVERT: P 127 LYS cc_start: 0.9135 (tppp) cc_final: 0.8804 (tppt) REVERT: S 50 GLN cc_start: 0.9336 (OUTLIER) cc_final: 0.8886 (mp10) REVERT: S 81 LYS cc_start: 0.9363 (OUTLIER) cc_final: 0.9113 (ttmt) REVERT: S 127 LYS cc_start: 0.9215 (tppp) cc_final: 0.8913 (OUTLIER) REVERT: V 50 GLN cc_start: 0.9406 (OUTLIER) cc_final: 0.8889 (mp10) REVERT: V 71 ARG cc_start: 0.8265 (mmm160) cc_final: 0.7578 (mmp-170) REVERT: V 120 GLU cc_start: 0.8852 (OUTLIER) cc_final: 0.8251 (mm-30) REVERT: V 127 LYS cc_start: 0.9175 (tppp) cc_final: 0.8854 (tppp) REVERT: Y 71 ARG cc_start: 0.8420 (mmm160) cc_final: 0.8150 (mmm-85) REVERT: Y 127 LYS cc_start: 0.9177 (tppt) cc_final: 0.8977 (tppt) REVERT: Y 140 ILE cc_start: 0.9204 (OUTLIER) cc_final: 0.8969 (mp) REVERT: b 50 GLN cc_start: 0.9275 (mm-40) cc_final: 0.8948 (mp10) REVERT: b 71 ARG cc_start: 0.8309 (mmm160) cc_final: 0.7861 (mmt180) REVERT: b 127 LYS cc_start: 0.9243 (tppt) cc_final: 0.8988 (tppt) REVERT: e 71 ARG cc_start: 0.8567 (mmm-85) cc_final: 0.7671 (ptp-110) REVERT: e 113 ARG cc_start: 0.7869 (mpp-170) cc_final: 0.7642 (mpp-170) REVERT: e 115 GLN cc_start: 0.8167 (mt0) cc_final: 0.7916 (pt0) REVERT: e 127 LYS cc_start: 0.9380 (tppt) cc_final: 0.9114 (tppt) REVERT: h 50 GLN cc_start: 0.9222 (mm110) cc_final: 0.8900 (mm-40) REVERT: R 115 GLN cc_start: 0.8754 (mt0) cc_final: 0.8470 (mt0) REVERT: H 127 LYS cc_start: 0.9517 (tmtm) cc_final: 0.9078 (tmtt) REVERT: B 81 LYS cc_start: 0.9049 (tttt) cc_final: 0.8665 (ttpp) REVERT: f 81 LYS cc_start: 0.8798 (tttt) cc_final: 0.8474 (ttpp) REVERT: i 81 LYS cc_start: 0.8678 (tttt) cc_final: 0.8332 (ttmt) REVERT: l 71 ARG cc_start: 0.7757 (mtm180) cc_final: 0.6898 (ptt180) REVERT: l 81 LYS cc_start: 0.8330 (tttt) cc_final: 0.8073 (ttpp) REVERT: l 120 GLU cc_start: 0.9101 (mt-10) cc_final: 0.8473 (mm-30) outliers start: 48 outliers final: 30 residues processed: 170 average time/residue: 0.9771 time to fit residues: 194.3964 Evaluate side-chains 166 residues out of total 4070 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 38 poor density : 128 time to evaluate : 1.569 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain D residue 50 GLN Chi-restraints excluded: chain D residue 120 GLU Chi-restraints excluded: chain M residue 81 LYS Chi-restraints excluded: chain P residue 120 GLU Chi-restraints excluded: chain S residue 50 GLN Chi-restraints excluded: chain S residue 53 ILE Chi-restraints excluded: chain S residue 81 LYS Chi-restraints excluded: chain S residue 101 ASN Chi-restraints excluded: chain V residue 50 GLN Chi-restraints excluded: chain V residue 120 GLU Chi-restraints excluded: chain Y residue 81 LYS Chi-restraints excluded: chain Y residue 140 ILE Chi-restraints excluded: chain b residue 53 ILE Chi-restraints excluded: chain e residue 53 ILE Chi-restraints excluded: chain F residue 78 ILE Chi-restraints excluded: chain H residue 56 LEU Chi-restraints excluded: chain H residue 121 VAL Chi-restraints excluded: chain B residue 56 LEU Chi-restraints excluded: chain K residue 56 LEU Chi-restraints excluded: chain K residue 121 VAL Chi-restraints excluded: chain N residue 56 LEU Chi-restraints excluded: chain Q residue 56 LEU Chi-restraints excluded: chain Q residue 121 VAL Chi-restraints excluded: chain T residue 56 LEU Chi-restraints excluded: chain T residue 121 VAL Chi-restraints excluded: chain W residue 56 LEU Chi-restraints excluded: chain W residue 64 SER Chi-restraints excluded: chain W residue 121 VAL Chi-restraints excluded: chain Z residue 56 LEU Chi-restraints excluded: chain Z residue 64 SER Chi-restraints excluded: chain Z residue 121 VAL Chi-restraints excluded: chain c residue 56 LEU Chi-restraints excluded: chain c residue 121 VAL Chi-restraints excluded: chain f residue 56 LEU Chi-restraints excluded: chain f residue 64 SER Chi-restraints excluded: chain i residue 56 LEU Chi-restraints excluded: chain i residue 121 VAL Chi-restraints excluded: chain l residue 121 VAL Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 518 random chunks: chunk 213 optimal weight: 0.6980 chunk 286 optimal weight: 6.9990 chunk 196 optimal weight: 5.9990 chunk 128 optimal weight: 3.9990 chunk 126 optimal weight: 0.9980 chunk 185 optimal weight: 3.9990 chunk 193 optimal weight: 6.9990 chunk 488 optimal weight: 2.9990 chunk 385 optimal weight: 6.9990 chunk 19 optimal weight: 5.9990 chunk 125 optimal weight: 9.9990 overall best weight: 2.5386 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: J 50 GLN ** M 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 115 GLN a 115 GLN g 115 GLN Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3614 r_free = 0.3614 target = 0.077464 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 39)----------------| | r_work = 0.2836 r_free = 0.2836 target = 0.045220 restraints weight = 114622.192| |-----------------------------------------------------------------------------| r_work (start): 0.2750 rms_B_bonded: 4.39 r_work: 0.2585 rms_B_bonded: 4.54 restraints_weight: 0.5000 r_work (final): 0.2585 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8626 moved from start: 0.3140 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.040 44063 Z= 0.139 Angle : 0.595 11.490 61266 Z= 0.260 Chirality : 0.042 0.323 8792 Planarity : 0.005 0.073 6845 Dihedral : 6.332 57.323 14769 Min Nonbonded Distance : 2.486 Molprobity Statistics. All-atom Clashscore : 2.64 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.97 % Favored : 99.03 % Rotamer: Outliers : 1.11 % Allowed : 12.43 % Favored : 86.46 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 2.03 (0.11), residues: 5143 helix: 3.44 (0.14), residues: 1160 sheet: 1.22 (0.13), residues: 1553 loop : 0.45 (0.12), residues: 2430 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.018 0.002 ARG P 71 TYR 0.009 0.001 TYR l 154 PHE 0.011 0.001 PHE C 39 Details of bonding type rmsd covalent geometry : bond 0.00325 (43607) covalent geometry : angle 0.55199 (59898) hydrogen bonds : bond 0.04202 ( 1899) hydrogen bonds : angle 4.00840 ( 5364) glycosidic custom : bond 0.00080 ( 74) glycosidic custom : angle 1.28180 ( 222) link_ALPHA1-4 : bond 0.00529 ( 49) link_ALPHA1-4 : angle 1.52963 ( 147) link_ALPHA1-6 : bond 0.00552 ( 111) link_ALPHA1-6 : angle 1.42853 ( 333) link_BETA1-4 : bond 0.00338 ( 111) link_BETA1-4 : angle 1.42252 ( 333) link_NAG-ASN : bond 0.00209 ( 111) link_NAG-ASN : angle 2.01670 ( 333) Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 11748.80 seconds wall clock time: 201 minutes 42.01 seconds (12102.01 seconds total)