Starting phenix.real_space_refine on Fri May 30 01:47:36 2025 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/9esm_19943/05_2025/9esm_19943.cif Found real_map, /net/cci-nas-00/data/ceres_data/9esm_19943/05_2025/9esm_19943.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.06 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/cci-nas-00/data/ceres_data/9esm_19943/05_2025/9esm_19943.map" default_real_map = "/net/cci-nas-00/data/ceres_data/9esm_19943/05_2025/9esm_19943.map" model { file = "/net/cci-nas-00/data/ceres_data/9esm_19943/05_2025/9esm_19943.cif" } default_model = "/net/cci-nas-00/data/ceres_data/9esm_19943/05_2025/9esm_19943.cif" } resolution = 3.06 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.001 sd= 0.022 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 49 5.16 5 C 20565 2.51 5 N 5330 2.21 5 O 6805 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 52 residue(s): 0.08s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5687/modules/chem_data/mon_lib" Total number of atoms: 32749 Number of models: 1 Model: "" Number of chains: 250 Chain: "A" Number of atoms: 410 Number of conformers: 1 Conformer: "" Number of residues, atoms: 59, 410 Classifications: {'peptide': 59} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'TRANS': 58} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 3 Unresolved non-hydrogen dihedrals: 3 Chain: "A" Number of atoms: 163 Number of conformers: 1 Conformer: "" Number of residues, atoms: 23, 163 Classifications: {'peptide': 23} Incomplete info: {'truncation_to_alanine': 4} Link IDs: {'TRANS': 22} Unresolved non-hydrogen bonds: 8 Unresolved non-hydrogen angles: 12 Unresolved non-hydrogen dihedrals: 4 Planarities with less than four sites: {'UNK:plan-1': 4} Unresolved non-hydrogen planarities: 4 Chain: "A" Number of atoms: 85 Number of conformers: 1 Conformer: "" Number of residues, atoms: 11, 85 Classifications: {'peptide': 11} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 1, 'TRANS': 9} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 3 Unresolved non-hydrogen dihedrals: 1 Planarities with less than four sites: {'UNK:plan-1': 1} Unresolved non-hydrogen planarities: 1 Chain: "A" Number of atoms: 51 Number of conformers: 1 Conformer: "" Number of residues, atoms: 7, 51 Classifications: {'peptide': 7} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'TRANS': 6} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 3 Unresolved non-hydrogen dihedrals: 1 Planarities with less than four sites: {'UNK:plan-1': 1} Unresolved non-hydrogen planarities: 1 Chain: "A" Number of atoms: 99 Number of conformers: 1 Conformer: "" Number of residues, atoms: 15, 99 Classifications: {'peptide': 15} Incomplete info: {'truncation_to_alanine': 6} Link IDs: {'TRANS': 14} Chain breaks: 1 Unresolved non-hydrogen bonds: 12 Unresolved non-hydrogen angles: 18 Unresolved non-hydrogen dihedrals: 6 Planarities with less than four sites: {'UNK:plan-1': 6} Unresolved non-hydrogen planarities: 6 Chain: "A" Number of atoms: 141 Number of conformers: 1 Conformer: "" Number of residues, atoms: 19, 141 Classifications: {'peptide': 19} Incomplete info: {'truncation_to_alanine': 4} Link IDs: {'TRANS': 18} Unresolved non-hydrogen bonds: 8 Unresolved non-hydrogen angles: 12 Unresolved non-hydrogen dihedrals: 4 Planarities with less than four sites: {'UNK:plan-1': 4} Unresolved non-hydrogen planarities: 4 Chain: "A" Number of atoms: 297 Number of conformers: 1 Conformer: "" Number of residues, atoms: 41, 297 Classifications: {'peptide': 41} Incomplete info: {'truncation_to_alanine': 8} Link IDs: {'PTRANS': 1, 'TRANS': 39} Unresolved non-hydrogen bonds: 16 Unresolved non-hydrogen angles: 24 Unresolved non-hydrogen dihedrals: 8 Planarities with less than four sites: {'UNK:plan-1': 8} Unresolved non-hydrogen planarities: 8 Chain: "A" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 14 Classifications: {'peptide': 2} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'TRANS': 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 3 Unresolved non-hydrogen dihedrals: 1 Planarities with less than four sites: {'UNK:plan-1': 1} Unresolved non-hydrogen planarities: 1 Chain: "B" Number of atoms: 413 Number of conformers: 1 Conformer: "" Number of residues, atoms: 59, 413 Classifications: {'peptide': 59} Link IDs: {'TRANS': 58} Chain: "B" Number of atoms: 163 Number of conformers: 1 Conformer: "" Number of residues, atoms: 23, 163 Classifications: {'peptide': 23} Incomplete info: {'truncation_to_alanine': 4} Link IDs: {'TRANS': 22} Unresolved non-hydrogen bonds: 8 Unresolved non-hydrogen angles: 12 Unresolved non-hydrogen dihedrals: 4 Planarities with less than four sites: {'UNK:plan-1': 4} Unresolved non-hydrogen planarities: 4 Chain: "B" Number of atoms: 85 Number of conformers: 1 Conformer: "" Number of residues, atoms: 11, 85 Classifications: {'peptide': 11} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 1, 'TRANS': 9} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 3 Unresolved non-hydrogen dihedrals: 1 Planarities with less than four sites: {'UNK:plan-1': 1} Unresolved non-hydrogen planarities: 1 Chain: "B" Number of atoms: 51 Number of conformers: 1 Conformer: "" Number of residues, atoms: 7, 51 Classifications: {'peptide': 7} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'TRANS': 6} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 3 Unresolved non-hydrogen dihedrals: 1 Planarities with less than four sites: {'UNK:plan-1': 1} Unresolved non-hydrogen planarities: 1 Chain: "B" Number of atoms: 104 Number of conformers: 1 Conformer: "" Number of residues, atoms: 16, 104 Classifications: {'peptide': 16} Incomplete info: {'truncation_to_alanine': 7} Link IDs: {'TRANS': 15} Chain breaks: 1 Unresolved non-hydrogen bonds: 14 Unresolved non-hydrogen angles: 21 Unresolved non-hydrogen dihedrals: 7 Planarities with less than four sites: {'UNK:plan-1': 7} Unresolved non-hydrogen planarities: 7 Chain: "B" Number of atoms: 141 Number of conformers: 1 Conformer: "" Number of residues, atoms: 19, 141 Classifications: {'peptide': 19} Incomplete info: {'truncation_to_alanine': 4} Link IDs: {'TRANS': 18} Unresolved non-hydrogen bonds: 8 Unresolved non-hydrogen angles: 12 Unresolved non-hydrogen dihedrals: 4 Planarities with less than four sites: {'UNK:plan-1': 4} Unresolved non-hydrogen planarities: 4 Chain: "B" Number of atoms: 297 Number of conformers: 1 Conformer: "" Number of residues, atoms: 41, 297 Classifications: {'peptide': 41} Incomplete info: {'truncation_to_alanine': 8} Link IDs: {'PTRANS': 1, 'TRANS': 39} Unresolved non-hydrogen bonds: 16 Unresolved non-hydrogen angles: 24 Unresolved non-hydrogen dihedrals: 8 Planarities with less than four sites: {'UNK:plan-1': 8} Unresolved non-hydrogen planarities: 8 Chain: "B" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 14 Classifications: {'peptide': 2} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'TRANS': 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 3 Unresolved non-hydrogen dihedrals: 1 Planarities with less than four sites: {'UNK:plan-1': 1} Unresolved non-hydrogen planarities: 1 Chain: "C" Number of atoms: 413 Number of conformers: 1 Conformer: "" Number of residues, atoms: 59, 413 Classifications: {'peptide': 59} Link IDs: {'TRANS': 58} Chain: "C" Number of atoms: 163 Number of conformers: 1 Conformer: "" Number of residues, atoms: 23, 163 Classifications: {'peptide': 23} Incomplete info: {'truncation_to_alanine': 4} Link IDs: {'TRANS': 22} Unresolved non-hydrogen bonds: 8 Unresolved non-hydrogen angles: 12 Unresolved non-hydrogen dihedrals: 4 Planarities with less than four sites: {'UNK:plan-1': 4} Unresolved non-hydrogen planarities: 4 Chain: "C" Number of atoms: 85 Number of conformers: 1 Conformer: "" Number of residues, atoms: 11, 85 Classifications: {'peptide': 11} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 1, 'TRANS': 9} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 3 Unresolved non-hydrogen dihedrals: 1 Planarities with less than four sites: {'UNK:plan-1': 1} Unresolved non-hydrogen planarities: 1 Chain: "C" Number of atoms: 51 Number of conformers: 1 Conformer: "" Number of residues, atoms: 7, 51 Classifications: {'peptide': 7} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'TRANS': 6} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 3 Unresolved non-hydrogen dihedrals: 1 Planarities with less than four sites: {'UNK:plan-1': 1} Unresolved non-hydrogen planarities: 1 Chain: "C" Number of atoms: 99 Number of conformers: 1 Conformer: "" Number of residues, atoms: 15, 99 Classifications: {'peptide': 15} Incomplete info: {'truncation_to_alanine': 6} Link IDs: {'TRANS': 14} Chain breaks: 1 Unresolved non-hydrogen bonds: 12 Unresolved non-hydrogen angles: 18 Unresolved non-hydrogen dihedrals: 6 Planarities with less than four sites: {'UNK:plan-1': 6} Unresolved non-hydrogen planarities: 6 Chain: "C" Number of atoms: 141 Number of conformers: 1 Conformer: "" Number of residues, atoms: 19, 141 Classifications: {'peptide': 19} Incomplete info: {'truncation_to_alanine': 4} Link IDs: {'TRANS': 18} Unresolved non-hydrogen bonds: 8 Unresolved non-hydrogen angles: 12 Unresolved non-hydrogen dihedrals: 4 Planarities with less than four sites: {'UNK:plan-1': 4} Unresolved non-hydrogen planarities: 4 Chain: "C" Number of atoms: 297 Number of conformers: 1 Conformer: "" Number of residues, atoms: 41, 297 Classifications: {'peptide': 41} Incomplete info: {'truncation_to_alanine': 8} Link IDs: {'PTRANS': 1, 'TRANS': 39} Unresolved non-hydrogen bonds: 16 Unresolved non-hydrogen angles: 24 Unresolved non-hydrogen dihedrals: 8 Planarities with less than four sites: {'UNK:plan-1': 8} Unresolved non-hydrogen planarities: 8 Chain: "C" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 14 Classifications: {'peptide': 2} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'TRANS': 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 3 Unresolved non-hydrogen dihedrals: 1 Planarities with less than four sites: {'UNK:plan-1': 1} Unresolved non-hydrogen planarities: 1 Chain: "D" Number of atoms: 413 Number of conformers: 1 Conformer: "" Number of residues, atoms: 59, 413 Classifications: {'peptide': 59} Link IDs: {'TRANS': 58} Chain: "D" Number of atoms: 163 Number of conformers: 1 Conformer: "" Number of residues, atoms: 23, 163 Classifications: {'peptide': 23} Incomplete info: {'truncation_to_alanine': 4} Link IDs: {'TRANS': 22} Unresolved non-hydrogen bonds: 8 Unresolved non-hydrogen angles: 12 Unresolved non-hydrogen dihedrals: 4 Planarities with less than four sites: {'UNK:plan-1': 4} Unresolved non-hydrogen planarities: 4 Chain: "D" Number of atoms: 85 Number of conformers: 1 Conformer: "" Number of residues, atoms: 11, 85 Classifications: {'peptide': 11} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 1, 'TRANS': 9} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 3 Unresolved non-hydrogen dihedrals: 1 Planarities with less than four sites: {'UNK:plan-1': 1} Unresolved non-hydrogen planarities: 1 Chain: "D" Number of atoms: 51 Number of conformers: 1 Conformer: "" Number of residues, atoms: 7, 51 Classifications: {'peptide': 7} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'TRANS': 6} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 3 Unresolved non-hydrogen dihedrals: 1 Planarities with less than four sites: {'UNK:plan-1': 1} Unresolved non-hydrogen planarities: 1 Chain: "D" Number of atoms: 99 Number of conformers: 1 Conformer: "" Number of residues, atoms: 15, 99 Classifications: {'peptide': 15} Incomplete info: {'truncation_to_alanine': 6} Link IDs: {'TRANS': 14} Chain breaks: 1 Unresolved non-hydrogen bonds: 12 Unresolved non-hydrogen angles: 18 Unresolved non-hydrogen dihedrals: 6 Planarities with less than four sites: {'UNK:plan-1': 6} Unresolved non-hydrogen planarities: 6 Chain: "D" Number of atoms: 141 Number of conformers: 1 Conformer: "" Number of residues, atoms: 19, 141 Classifications: {'peptide': 19} Incomplete info: {'truncation_to_alanine': 4} Link IDs: {'TRANS': 18} Unresolved non-hydrogen bonds: 8 Unresolved non-hydrogen angles: 12 Unresolved non-hydrogen dihedrals: 4 Planarities with less than four sites: {'UNK:plan-1': 4} Unresolved non-hydrogen planarities: 4 Chain: "D" Number of atoms: 297 Number of conformers: 1 Conformer: "" Number of residues, atoms: 41, 297 Classifications: {'peptide': 41} Incomplete info: {'truncation_to_alanine': 8} Link IDs: {'PTRANS': 1, 'TRANS': 39} Unresolved non-hydrogen bonds: 16 Unresolved non-hydrogen angles: 24 Unresolved non-hydrogen dihedrals: 8 Planarities with less than four sites: {'UNK:plan-1': 8} Unresolved non-hydrogen planarities: 8 Chain: "D" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 14 Classifications: {'peptide': 2} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'TRANS': 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 3 Unresolved non-hydrogen dihedrals: 1 Planarities with less than four sites: {'UNK:plan-1': 1} Unresolved non-hydrogen planarities: 1 Chain: "E" Number of atoms: 413 Number of conformers: 1 Conformer: "" Number of residues, atoms: 59, 413 Classifications: {'peptide': 59} Link IDs: {'TRANS': 58} Chain: "E" Number of atoms: 163 Number of conformers: 1 Conformer: "" Number of residues, atoms: 23, 163 Classifications: {'peptide': 23} Incomplete info: {'truncation_to_alanine': 4} Link IDs: {'TRANS': 22} Unresolved non-hydrogen bonds: 8 Unresolved non-hydrogen angles: 12 Unresolved non-hydrogen dihedrals: 4 Planarities with less than four sites: {'UNK:plan-1': 4} Unresolved non-hydrogen planarities: 4 Chain: "E" Number of atoms: 85 Number of conformers: 1 Conformer: "" Number of residues, atoms: 11, 85 Classifications: {'peptide': 11} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 1, 'TRANS': 9} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 3 Unresolved non-hydrogen dihedrals: 1 Planarities with less than four sites: {'UNK:plan-1': 1} Unresolved non-hydrogen planarities: 1 Chain: "E" Number of atoms: 51 Number of conformers: 1 Conformer: "" Number of residues, atoms: 7, 51 Classifications: {'peptide': 7} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'TRANS': 6} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 3 Unresolved non-hydrogen dihedrals: 1 Planarities with less than four sites: {'UNK:plan-1': 1} Unresolved non-hydrogen planarities: 1 Chain: "E" Number of atoms: 104 Number of conformers: 1 Conformer: "" Number of residues, atoms: 16, 104 Classifications: {'peptide': 16} Incomplete info: {'truncation_to_alanine': 7} Link IDs: {'TRANS': 15} Chain breaks: 1 Unresolved non-hydrogen bonds: 14 Unresolved non-hydrogen angles: 21 Unresolved non-hydrogen dihedrals: 7 Planarities with less than four sites: {'UNK:plan-1': 7} Unresolved non-hydrogen planarities: 7 Chain: "E" Number of atoms: 141 Number of conformers: 1 Conformer: "" Number of residues, atoms: 19, 141 Classifications: {'peptide': 19} Incomplete info: {'truncation_to_alanine': 4} Link IDs: {'TRANS': 18} Unresolved non-hydrogen bonds: 8 Unresolved non-hydrogen angles: 12 Unresolved non-hydrogen dihedrals: 4 Planarities with less than four sites: {'UNK:plan-1': 4} Unresolved non-hydrogen planarities: 4 Chain: "E" Number of atoms: 297 Number of conformers: 1 Conformer: "" Number of residues, atoms: 41, 297 Classifications: {'peptide': 41} Incomplete info: {'truncation_to_alanine': 8} Link IDs: {'PTRANS': 1, 'TRANS': 39} Unresolved non-hydrogen bonds: 16 Unresolved non-hydrogen angles: 24 Unresolved non-hydrogen dihedrals: 8 Planarities with less than four sites: {'UNK:plan-1': 8} Unresolved non-hydrogen planarities: 8 Chain: "E" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 14 Classifications: {'peptide': 2} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'TRANS': 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 3 Unresolved non-hydrogen dihedrals: 1 Planarities with less than four sites: {'UNK:plan-1': 1} Unresolved non-hydrogen planarities: 1 Chain: "F" Number of atoms: 413 Number of conformers: 1 Conformer: "" Number of residues, atoms: 59, 413 Classifications: {'peptide': 59} Link IDs: {'TRANS': 58} Chain: "F" Number of atoms: 163 Number of conformers: 1 Conformer: "" Number of residues, atoms: 23, 163 Classifications: {'peptide': 23} Incomplete info: {'truncation_to_alanine': 4} Link IDs: {'TRANS': 22} Unresolved non-hydrogen bonds: 8 Unresolved non-hydrogen angles: 12 Unresolved non-hydrogen dihedrals: 4 Planarities with less than four sites: {'UNK:plan-1': 4} Unresolved non-hydrogen planarities: 4 Chain: "F" Number of atoms: 85 Number of conformers: 1 Conformer: "" Number of residues, atoms: 11, 85 Classifications: {'peptide': 11} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 1, 'TRANS': 9} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 3 Unresolved non-hydrogen dihedrals: 1 Planarities with less than four sites: {'UNK:plan-1': 1} Unresolved non-hydrogen planarities: 1 Chain: "F" Number of atoms: 51 Number of conformers: 1 Conformer: "" Number of residues, atoms: 7, 51 Classifications: {'peptide': 7} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'TRANS': 6} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 3 Unresolved non-hydrogen dihedrals: 1 Planarities with less than four sites: {'UNK:plan-1': 1} Unresolved non-hydrogen planarities: 1 Chain: "F" Number of atoms: 99 Number of conformers: 1 Conformer: "" Number of residues, atoms: 15, 99 Classifications: {'peptide': 15} Incomplete info: {'truncation_to_alanine': 6} Link IDs: {'TRANS': 14} Chain breaks: 1 Unresolved non-hydrogen bonds: 12 Unresolved non-hydrogen angles: 18 Unresolved non-hydrogen dihedrals: 6 Planarities with less than four sites: {'UNK:plan-1': 6} Unresolved non-hydrogen planarities: 6 Chain: "F" Number of atoms: 141 Number of conformers: 1 Conformer: "" Number of residues, atoms: 19, 141 Classifications: {'peptide': 19} Incomplete info: {'truncation_to_alanine': 4} Link IDs: {'TRANS': 18} Unresolved non-hydrogen bonds: 8 Unresolved non-hydrogen angles: 12 Unresolved non-hydrogen dihedrals: 4 Planarities with less than four sites: {'UNK:plan-1': 4} Unresolved non-hydrogen planarities: 4 Chain: "F" Number of atoms: 297 Number of conformers: 1 Conformer: "" Number of residues, atoms: 41, 297 Classifications: {'peptide': 41} Incomplete info: {'truncation_to_alanine': 8} Link IDs: {'PTRANS': 1, 'TRANS': 39} Unresolved non-hydrogen bonds: 16 Unresolved non-hydrogen angles: 24 Unresolved non-hydrogen dihedrals: 8 Planarities with less than four sites: {'UNK:plan-1': 8} Unresolved non-hydrogen planarities: 8 Chain: "F" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 14 Classifications: {'peptide': 2} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'TRANS': 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 3 Unresolved non-hydrogen dihedrals: 1 Planarities with less than four sites: {'UNK:plan-1': 1} Unresolved non-hydrogen planarities: 1 Chain: "G" Number of atoms: 413 Number of conformers: 1 Conformer: "" Number of residues, atoms: 59, 413 Classifications: {'peptide': 59} Link IDs: {'TRANS': 58} Chain: "G" Number of atoms: 163 Number of conformers: 1 Conformer: "" Number of residues, atoms: 23, 163 Classifications: {'peptide': 23} Incomplete info: {'truncation_to_alanine': 4} Link IDs: {'TRANS': 22} Unresolved non-hydrogen bonds: 8 Unresolved non-hydrogen angles: 12 Unresolved non-hydrogen dihedrals: 4 Planarities with less than four sites: {'UNK:plan-1': 4} Unresolved non-hydrogen planarities: 4 Chain: "G" Number of atoms: 85 Number of conformers: 1 Conformer: "" Number of residues, atoms: 11, 85 Classifications: {'peptide': 11} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 1, 'TRANS': 9} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 3 Unresolved non-hydrogen dihedrals: 1 Planarities with less than four sites: {'UNK:plan-1': 1} Unresolved non-hydrogen planarities: 1 Chain: "G" Number of atoms: 51 Number of conformers: 1 Conformer: "" Number of residues, atoms: 7, 51 Classifications: {'peptide': 7} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'TRANS': 6} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 3 Unresolved non-hydrogen dihedrals: 1 Planarities with less than four sites: {'UNK:plan-1': 1} Unresolved non-hydrogen planarities: 1 Chain: "G" Number of atoms: 99 Number of conformers: 1 Conformer: "" Number of residues, atoms: 15, 99 Classifications: {'peptide': 15} Incomplete info: {'truncation_to_alanine': 6} Link IDs: {'TRANS': 14} Chain breaks: 1 Unresolved non-hydrogen bonds: 12 Unresolved non-hydrogen angles: 18 Unresolved non-hydrogen dihedrals: 6 Planarities with less than four sites: {'UNK:plan-1': 6} Unresolved non-hydrogen planarities: 6 Chain: "G" Number of atoms: 141 Number of conformers: 1 Conformer: "" Number of residues, atoms: 19, 141 Classifications: {'peptide': 19} Incomplete info: {'truncation_to_alanine': 4} Link IDs: {'TRANS': 18} Unresolved non-hydrogen bonds: 8 Unresolved non-hydrogen angles: 12 Unresolved non-hydrogen dihedrals: 4 Planarities with less than four sites: {'UNK:plan-1': 4} Unresolved non-hydrogen planarities: 4 Chain: "G" Number of atoms: 297 Number of conformers: 1 Conformer: "" Number of residues, atoms: 41, 297 Classifications: {'peptide': 41} Incomplete info: {'truncation_to_alanine': 8} Link IDs: {'PTRANS': 1, 'TRANS': 39} Unresolved non-hydrogen bonds: 16 Unresolved non-hydrogen angles: 24 Unresolved non-hydrogen dihedrals: 8 Planarities with less than four sites: {'UNK:plan-1': 8} Unresolved non-hydrogen planarities: 8 Chain: "G" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 14 Classifications: {'peptide': 2} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'TRANS': 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 3 Unresolved non-hydrogen dihedrals: 1 Planarities with less than four sites: {'UNK:plan-1': 1} Unresolved non-hydrogen planarities: 1 Chain: "H" Number of atoms: 413 Number of conformers: 1 Conformer: "" Number of residues, atoms: 59, 413 Classifications: {'peptide': 59} Link IDs: {'TRANS': 58} Chain: "H" Number of atoms: 163 Number of conformers: 1 Conformer: "" Number of residues, atoms: 23, 163 Classifications: {'peptide': 23} Incomplete info: {'truncation_to_alanine': 4} Link IDs: {'TRANS': 22} Unresolved non-hydrogen bonds: 8 Unresolved non-hydrogen angles: 12 Unresolved non-hydrogen dihedrals: 4 Planarities with less than four sites: {'UNK:plan-1': 4} Unresolved non-hydrogen planarities: 4 Chain: "H" Number of atoms: 85 Number of conformers: 1 Conformer: "" Number of residues, atoms: 11, 85 Classifications: {'peptide': 11} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 1, 'TRANS': 9} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 3 Unresolved non-hydrogen dihedrals: 1 Planarities with less than four sites: {'UNK:plan-1': 1} Unresolved non-hydrogen planarities: 1 Chain: "H" Number of atoms: 51 Number of conformers: 1 Conformer: "" Number of residues, atoms: 7, 51 Classifications: {'peptide': 7} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'TRANS': 6} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 3 Unresolved non-hydrogen dihedrals: 1 Planarities with less than four sites: {'UNK:plan-1': 1} Unresolved non-hydrogen planarities: 1 Chain: "H" Number of atoms: 104 Number of conformers: 1 Conformer: "" Number of residues, atoms: 16, 104 Classifications: {'peptide': 16} Incomplete info: {'truncation_to_alanine': 7} Link IDs: {'TRANS': 15} Chain breaks: 1 Unresolved non-hydrogen bonds: 14 Unresolved non-hydrogen angles: 21 Unresolved non-hydrogen dihedrals: 7 Planarities with less than four sites: {'UNK:plan-1': 7} Unresolved non-hydrogen planarities: 7 Chain: "H" Number of atoms: 141 Number of conformers: 1 Conformer: "" Number of residues, atoms: 19, 141 Classifications: {'peptide': 19} Incomplete info: {'truncation_to_alanine': 4} Link IDs: {'TRANS': 18} Unresolved non-hydrogen bonds: 8 Unresolved non-hydrogen angles: 12 Unresolved non-hydrogen dihedrals: 4 Planarities with less than four sites: {'UNK:plan-1': 4} Unresolved non-hydrogen planarities: 4 Chain: "H" Number of atoms: 297 Number of conformers: 1 Conformer: "" Number of residues, atoms: 41, 297 Classifications: {'peptide': 41} Incomplete info: {'truncation_to_alanine': 8} Link IDs: {'PTRANS': 1, 'TRANS': 39} Unresolved non-hydrogen bonds: 16 Unresolved non-hydrogen angles: 24 Unresolved non-hydrogen dihedrals: 8 Planarities with less than four sites: {'UNK:plan-1': 8} Unresolved non-hydrogen planarities: 8 Chain: "H" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 14 Classifications: {'peptide': 2} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'TRANS': 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 3 Unresolved non-hydrogen dihedrals: 1 Planarities with less than four sites: {'UNK:plan-1': 1} Unresolved non-hydrogen planarities: 1 Chain: "I" Number of atoms: 413 Number of conformers: 1 Conformer: "" Number of residues, atoms: 59, 413 Classifications: {'peptide': 59} Link IDs: {'TRANS': 58} Chain: "I" Number of atoms: 163 Number of conformers: 1 Conformer: "" Number of residues, atoms: 23, 163 Classifications: {'peptide': 23} Incomplete info: {'truncation_to_alanine': 4} Link IDs: {'TRANS': 22} Unresolved non-hydrogen bonds: 8 Unresolved non-hydrogen angles: 12 Unresolved non-hydrogen dihedrals: 4 Planarities with less than four sites: {'UNK:plan-1': 4} Unresolved non-hydrogen planarities: 4 Chain: "I" Number of atoms: 85 Number of conformers: 1 Conformer: "" Number of residues, atoms: 11, 85 Classifications: {'peptide': 11} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 1, 'TRANS': 9} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 3 Unresolved non-hydrogen dihedrals: 1 Planarities with less than four sites: {'UNK:plan-1': 1} Unresolved non-hydrogen planarities: 1 Chain: "I" Number of atoms: 51 Number of conformers: 1 Conformer: "" Number of residues, atoms: 7, 51 Classifications: {'peptide': 7} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'TRANS': 6} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 3 Unresolved non-hydrogen dihedrals: 1 Planarities with less than four sites: {'UNK:plan-1': 1} Unresolved non-hydrogen planarities: 1 Chain: "I" Number of atoms: 99 Number of conformers: 1 Conformer: "" Number of residues, atoms: 15, 99 Classifications: {'peptide': 15} Incomplete info: {'truncation_to_alanine': 6} Link IDs: {'TRANS': 14} Chain breaks: 1 Unresolved non-hydrogen bonds: 12 Unresolved non-hydrogen angles: 18 Unresolved non-hydrogen dihedrals: 6 Planarities with less than four sites: {'UNK:plan-1': 6} Unresolved non-hydrogen planarities: 6 Chain: "I" Number of atoms: 141 Number of conformers: 1 Conformer: "" Number of residues, atoms: 19, 141 Classifications: {'peptide': 19} Incomplete info: {'truncation_to_alanine': 4} Link IDs: {'TRANS': 18} Unresolved non-hydrogen bonds: 8 Unresolved non-hydrogen angles: 12 Unresolved non-hydrogen dihedrals: 4 Planarities with less than four sites: {'UNK:plan-1': 4} Unresolved non-hydrogen planarities: 4 Chain: "I" Number of atoms: 297 Number of conformers: 1 Conformer: "" Number of residues, atoms: 41, 297 Classifications: {'peptide': 41} Incomplete info: {'truncation_to_alanine': 8} Link IDs: {'PTRANS': 1, 'TRANS': 39} Unresolved non-hydrogen bonds: 16 Unresolved non-hydrogen angles: 24 Unresolved non-hydrogen dihedrals: 8 Planarities with less than four sites: {'UNK:plan-1': 8} Unresolved non-hydrogen planarities: 8 Chain: "I" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 14 Classifications: {'peptide': 2} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'TRANS': 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 3 Unresolved non-hydrogen dihedrals: 1 Planarities with less than four sites: {'UNK:plan-1': 1} Unresolved non-hydrogen planarities: 1 Chain: "J" Number of atoms: 413 Number of conformers: 1 Conformer: "" Number of residues, atoms: 59, 413 Classifications: {'peptide': 59} Link IDs: {'TRANS': 58} Chain: "J" Number of atoms: 163 Number of conformers: 1 Conformer: "" Number of residues, atoms: 23, 163 Classifications: {'peptide': 23} Incomplete info: {'truncation_to_alanine': 4} Link IDs: {'TRANS': 22} Unresolved non-hydrogen bonds: 8 Unresolved non-hydrogen angles: 12 Unresolved non-hydrogen dihedrals: 4 Planarities with less than four sites: {'UNK:plan-1': 4} Unresolved non-hydrogen planarities: 4 Chain: "J" Number of atoms: 85 Number of conformers: 1 Conformer: "" Number of residues, atoms: 11, 85 Classifications: {'peptide': 11} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 1, 'TRANS': 9} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 3 Unresolved non-hydrogen dihedrals: 1 Planarities with less than four sites: {'UNK:plan-1': 1} Unresolved non-hydrogen planarities: 1 Chain: "J" Number of atoms: 51 Number of conformers: 1 Conformer: "" Number of residues, atoms: 7, 51 Classifications: {'peptide': 7} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'TRANS': 6} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 3 Unresolved non-hydrogen dihedrals: 1 Planarities with less than four sites: {'UNK:plan-1': 1} Unresolved non-hydrogen planarities: 1 Chain: "J" Number of atoms: 99 Number of conformers: 1 Conformer: "" Number of residues, atoms: 15, 99 Classifications: {'peptide': 15} Incomplete info: {'truncation_to_alanine': 6} Link IDs: {'TRANS': 14} Chain breaks: 1 Unresolved non-hydrogen bonds: 12 Unresolved non-hydrogen angles: 18 Unresolved non-hydrogen dihedrals: 6 Planarities with less than four sites: {'UNK:plan-1': 6} Unresolved non-hydrogen planarities: 6 Chain: "J" Number of atoms: 141 Number of conformers: 1 Conformer: "" Number of residues, atoms: 19, 141 Classifications: {'peptide': 19} Incomplete info: {'truncation_to_alanine': 4} Link IDs: {'TRANS': 18} Unresolved non-hydrogen bonds: 8 Unresolved non-hydrogen angles: 12 Unresolved non-hydrogen dihedrals: 4 Planarities with less than four sites: {'UNK:plan-1': 4} Unresolved non-hydrogen planarities: 4 Chain: "J" Number of atoms: 297 Number of conformers: 1 Conformer: "" Number of residues, atoms: 41, 297 Classifications: {'peptide': 41} Incomplete info: {'truncation_to_alanine': 8} Link IDs: {'PTRANS': 1, 'TRANS': 39} Unresolved non-hydrogen bonds: 16 Unresolved non-hydrogen angles: 24 Unresolved non-hydrogen dihedrals: 8 Planarities with less than four sites: {'UNK:plan-1': 8} Unresolved non-hydrogen planarities: 8 Chain: "J" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 14 Classifications: {'peptide': 2} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'TRANS': 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 3 Unresolved non-hydrogen dihedrals: 1 Planarities with less than four sites: {'UNK:plan-1': 1} Unresolved non-hydrogen planarities: 1 Chain: "K" Number of atoms: 413 Number of conformers: 1 Conformer: "" Number of residues, atoms: 59, 413 Classifications: {'peptide': 59} Link IDs: {'TRANS': 58} Chain: "K" Number of atoms: 163 Number of conformers: 1 Conformer: "" Number of residues, atoms: 23, 163 Classifications: {'peptide': 23} Incomplete info: {'truncation_to_alanine': 4} Link IDs: {'TRANS': 22} Unresolved non-hydrogen bonds: 8 Unresolved non-hydrogen angles: 12 Unresolved non-hydrogen dihedrals: 4 Planarities with less than four sites: {'UNK:plan-1': 4} Unresolved non-hydrogen planarities: 4 Chain: "K" Number of atoms: 85 Number of conformers: 1 Conformer: "" Number of residues, atoms: 11, 85 Classifications: {'peptide': 11} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 1, 'TRANS': 9} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 3 Unresolved non-hydrogen dihedrals: 1 Planarities with less than four sites: {'UNK:plan-1': 1} Unresolved non-hydrogen planarities: 1 Chain: "K" Number of atoms: 51 Number of conformers: 1 Conformer: "" Number of residues, atoms: 7, 51 Classifications: {'peptide': 7} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'TRANS': 6} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 3 Unresolved non-hydrogen dihedrals: 1 Planarities with less than four sites: {'UNK:plan-1': 1} Unresolved non-hydrogen planarities: 1 Chain: "K" Number of atoms: 99 Number of conformers: 1 Conformer: "" Number of residues, atoms: 15, 99 Classifications: {'peptide': 15} Incomplete info: {'truncation_to_alanine': 6} Link IDs: {'TRANS': 14} Chain breaks: 1 Unresolved non-hydrogen bonds: 12 Unresolved non-hydrogen angles: 18 Unresolved non-hydrogen dihedrals: 6 Planarities with less than four sites: {'UNK:plan-1': 6} Unresolved non-hydrogen planarities: 6 Chain: "K" Number of atoms: 141 Number of conformers: 1 Conformer: "" Number of residues, atoms: 19, 141 Classifications: {'peptide': 19} Incomplete info: {'truncation_to_alanine': 4} Link IDs: {'TRANS': 18} Unresolved non-hydrogen bonds: 8 Unresolved non-hydrogen angles: 12 Unresolved non-hydrogen dihedrals: 4 Planarities with less than four sites: {'UNK:plan-1': 4} Unresolved non-hydrogen planarities: 4 Chain: "K" Number of atoms: 297 Number of conformers: 1 Conformer: "" Number of residues, atoms: 41, 297 Classifications: {'peptide': 41} Incomplete info: {'truncation_to_alanine': 8} Link IDs: {'PTRANS': 1, 'TRANS': 39} Unresolved non-hydrogen bonds: 16 Unresolved non-hydrogen angles: 24 Unresolved non-hydrogen dihedrals: 8 Planarities with less than four sites: {'UNK:plan-1': 8} Unresolved non-hydrogen planarities: 8 Chain: "K" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 14 Classifications: {'peptide': 2} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'TRANS': 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 3 Unresolved non-hydrogen dihedrals: 1 Planarities with less than four sites: {'UNK:plan-1': 1} Unresolved non-hydrogen planarities: 1 Chain: "L" Number of atoms: 413 Number of conformers: 1 Conformer: "" Number of residues, atoms: 59, 413 Classifications: {'peptide': 59} Link IDs: {'TRANS': 58} Chain: "L" Number of atoms: 163 Number of conformers: 1 Conformer: "" Number of residues, atoms: 23, 163 Classifications: {'peptide': 23} Incomplete info: {'truncation_to_alanine': 4} Link IDs: {'TRANS': 22} Unresolved non-hydrogen bonds: 8 Unresolved non-hydrogen angles: 12 Unresolved non-hydrogen dihedrals: 4 Planarities with less than four sites: {'UNK:plan-1': 4} Unresolved non-hydrogen planarities: 4 Chain: "L" Number of atoms: 85 Number of conformers: 1 Conformer: "" Number of residues, atoms: 11, 85 Classifications: {'peptide': 11} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 1, 'TRANS': 9} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 3 Unresolved non-hydrogen dihedrals: 1 Planarities with less than four sites: {'UNK:plan-1': 1} Unresolved non-hydrogen planarities: 1 Chain: "L" Number of atoms: 51 Number of conformers: 1 Conformer: "" Number of residues, atoms: 7, 51 Classifications: {'peptide': 7} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'TRANS': 6} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 3 Unresolved non-hydrogen dihedrals: 1 Planarities with less than four sites: {'UNK:plan-1': 1} Unresolved non-hydrogen planarities: 1 Chain: "L" Number of atoms: 99 Number of conformers: 1 Conformer: "" Number of residues, atoms: 15, 99 Classifications: {'peptide': 15} Incomplete info: {'truncation_to_alanine': 6} Link IDs: {'TRANS': 14} Chain breaks: 1 Unresolved non-hydrogen bonds: 12 Unresolved non-hydrogen angles: 18 Unresolved non-hydrogen dihedrals: 6 Planarities with less than four sites: {'UNK:plan-1': 6} Unresolved non-hydrogen planarities: 6 Chain: "L" Number of atoms: 141 Number of conformers: 1 Conformer: "" Number of residues, atoms: 19, 141 Classifications: {'peptide': 19} Incomplete info: {'truncation_to_alanine': 4} Link IDs: {'TRANS': 18} Unresolved non-hydrogen bonds: 8 Unresolved non-hydrogen angles: 12 Unresolved non-hydrogen dihedrals: 4 Planarities with less than four sites: {'UNK:plan-1': 4} Unresolved non-hydrogen planarities: 4 Chain: "L" Number of atoms: 297 Number of conformers: 1 Conformer: "" Number of residues, atoms: 41, 297 Classifications: {'peptide': 41} Incomplete info: {'truncation_to_alanine': 8} Link IDs: {'PTRANS': 1, 'TRANS': 39} Unresolved non-hydrogen bonds: 16 Unresolved non-hydrogen angles: 24 Unresolved non-hydrogen dihedrals: 8 Planarities with less than four sites: {'UNK:plan-1': 8} Unresolved non-hydrogen planarities: 8 Chain: "L" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 14 Classifications: {'peptide': 2} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'TRANS': 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 3 Unresolved non-hydrogen dihedrals: 1 Planarities with less than four sites: {'UNK:plan-1': 1} Unresolved non-hydrogen planarities: 1 Chain: "M" Number of atoms: 413 Number of conformers: 1 Conformer: "" Number of residues, atoms: 59, 413 Classifications: {'peptide': 59} Link IDs: {'TRANS': 58} Chain: "M" Number of atoms: 163 Number of conformers: 1 Conformer: "" Number of residues, atoms: 23, 163 Classifications: {'peptide': 23} Incomplete info: {'truncation_to_alanine': 4} Link IDs: {'TRANS': 22} Unresolved non-hydrogen bonds: 8 Unresolved non-hydrogen angles: 12 Unresolved non-hydrogen dihedrals: 4 Planarities with less than four sites: {'UNK:plan-1': 4} Unresolved non-hydrogen planarities: 4 Chain: "M" Number of atoms: 85 Number of conformers: 1 Conformer: "" Number of residues, atoms: 11, 85 Classifications: {'peptide': 11} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 1, 'TRANS': 9} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 3 Unresolved non-hydrogen dihedrals: 1 Planarities with less than four sites: {'UNK:plan-1': 1} Unresolved non-hydrogen planarities: 1 Chain: "M" Number of atoms: 51 Number of conformers: 1 Conformer: "" Number of residues, atoms: 7, 51 Classifications: {'peptide': 7} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'TRANS': 6} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 3 Unresolved non-hydrogen dihedrals: 1 Planarities with less than four sites: {'UNK:plan-1': 1} Unresolved non-hydrogen planarities: 1 Chain: "M" Number of atoms: 99 Number of conformers: 1 Conformer: "" Number of residues, atoms: 15, 99 Classifications: {'peptide': 15} Incomplete info: {'truncation_to_alanine': 6} Link IDs: {'TRANS': 14} Chain breaks: 1 Unresolved non-hydrogen bonds: 12 Unresolved non-hydrogen angles: 18 Unresolved non-hydrogen dihedrals: 6 Planarities with less than four sites: {'UNK:plan-1': 6} Unresolved non-hydrogen planarities: 6 Chain: "M" Number of atoms: 141 Number of conformers: 1 Conformer: "" Number of residues, atoms: 19, 141 Classifications: {'peptide': 19} Incomplete info: {'truncation_to_alanine': 4} Link IDs: {'TRANS': 18} Unresolved non-hydrogen bonds: 8 Unresolved non-hydrogen angles: 12 Unresolved non-hydrogen dihedrals: 4 Planarities with less than four sites: {'UNK:plan-1': 4} Unresolved non-hydrogen planarities: 4 Chain: "M" Number of atoms: 297 Number of conformers: 1 Conformer: "" Number of residues, atoms: 41, 297 Classifications: {'peptide': 41} Incomplete info: {'truncation_to_alanine': 8} Link IDs: {'PTRANS': 1, 'TRANS': 39} Unresolved non-hydrogen bonds: 16 Unresolved non-hydrogen angles: 24 Unresolved non-hydrogen dihedrals: 8 Planarities with less than four sites: {'UNK:plan-1': 8} Unresolved non-hydrogen planarities: 8 Chain: "M" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 14 Classifications: {'peptide': 2} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'TRANS': 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 3 Unresolved non-hydrogen dihedrals: 1 Planarities with less than four sites: {'UNK:plan-1': 1} Unresolved non-hydrogen planarities: 1 Chain: "N" Number of atoms: 413 Number of conformers: 1 Conformer: "" Number of residues, atoms: 59, 413 Classifications: {'peptide': 59} Link IDs: {'TRANS': 58} Chain: "N" Number of atoms: 163 Number of conformers: 1 Conformer: "" Number of residues, atoms: 23, 163 Classifications: {'peptide': 23} Incomplete info: {'truncation_to_alanine': 4} Link IDs: {'TRANS': 22} Unresolved non-hydrogen bonds: 8 Unresolved non-hydrogen angles: 12 Unresolved non-hydrogen dihedrals: 4 Planarities with less than four sites: {'UNK:plan-1': 4} Unresolved non-hydrogen planarities: 4 Chain: "N" Number of atoms: 85 Number of conformers: 1 Conformer: "" Number of residues, atoms: 11, 85 Classifications: {'peptide': 11} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 1, 'TRANS': 9} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 3 Unresolved non-hydrogen dihedrals: 1 Planarities with less than four sites: {'UNK:plan-1': 1} Unresolved non-hydrogen planarities: 1 Chain: "N" Number of atoms: 51 Number of conformers: 1 Conformer: "" Number of residues, atoms: 7, 51 Classifications: {'peptide': 7} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'TRANS': 6} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 3 Unresolved non-hydrogen dihedrals: 1 Planarities with less than four sites: {'UNK:plan-1': 1} Unresolved non-hydrogen planarities: 1 Chain: "N" Number of atoms: 99 Number of conformers: 1 Conformer: "" Number of residues, atoms: 15, 99 Classifications: {'peptide': 15} Incomplete info: {'truncation_to_alanine': 6} Link IDs: {'TRANS': 14} Chain breaks: 1 Unresolved non-hydrogen bonds: 12 Unresolved non-hydrogen angles: 18 Unresolved non-hydrogen dihedrals: 6 Planarities with less than four sites: {'UNK:plan-1': 6} Unresolved non-hydrogen planarities: 6 Chain: "N" Number of atoms: 141 Number of conformers: 1 Conformer: "" Number of residues, atoms: 19, 141 Classifications: {'peptide': 19} Incomplete info: {'truncation_to_alanine': 4} Link IDs: {'TRANS': 18} Unresolved non-hydrogen bonds: 8 Unresolved non-hydrogen angles: 12 Unresolved non-hydrogen dihedrals: 4 Planarities with less than four sites: {'UNK:plan-1': 4} Unresolved non-hydrogen planarities: 4 Chain: "N" Number of atoms: 297 Number of conformers: 1 Conformer: "" Number of residues, atoms: 41, 297 Classifications: {'peptide': 41} Incomplete info: {'truncation_to_alanine': 8} Link IDs: {'PTRANS': 1, 'TRANS': 39} Unresolved non-hydrogen bonds: 16 Unresolved non-hydrogen angles: 24 Unresolved non-hydrogen dihedrals: 8 Planarities with less than four sites: {'UNK:plan-1': 8} Unresolved non-hydrogen planarities: 8 Chain: "N" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 14 Classifications: {'peptide': 2} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'TRANS': 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 3 Unresolved non-hydrogen dihedrals: 1 Planarities with less than four sites: {'UNK:plan-1': 1} Unresolved non-hydrogen planarities: 1 Chain: "O" Number of atoms: 413 Number of conformers: 1 Conformer: "" Number of residues, atoms: 59, 413 Classifications: {'peptide': 59} Link IDs: {'TRANS': 58} Chain: "O" Number of atoms: 163 Number of conformers: 1 Conformer: "" Number of residues, atoms: 23, 163 Classifications: {'peptide': 23} Incomplete info: {'truncation_to_alanine': 4} Link IDs: {'TRANS': 22} Unresolved non-hydrogen bonds: 8 Unresolved non-hydrogen angles: 12 Unresolved non-hydrogen dihedrals: 4 Planarities with less than four sites: {'UNK:plan-1': 4} Unresolved non-hydrogen planarities: 4 Chain: "O" Number of atoms: 85 Number of conformers: 1 Conformer: "" Number of residues, atoms: 11, 85 Classifications: {'peptide': 11} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 1, 'TRANS': 9} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 3 Unresolved non-hydrogen dihedrals: 1 Planarities with less than four sites: {'UNK:plan-1': 1} Unresolved non-hydrogen planarities: 1 Chain: "O" Number of atoms: 51 Number of conformers: 1 Conformer: "" Number of residues, atoms: 7, 51 Classifications: {'peptide': 7} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'TRANS': 6} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 3 Unresolved non-hydrogen dihedrals: 1 Planarities with less than four sites: {'UNK:plan-1': 1} Unresolved non-hydrogen planarities: 1 Chain: "O" Number of atoms: 99 Number of conformers: 1 Conformer: "" Number of residues, atoms: 15, 99 Classifications: {'peptide': 15} Incomplete info: {'truncation_to_alanine': 6} Link IDs: {'TRANS': 14} Chain breaks: 1 Unresolved non-hydrogen bonds: 12 Unresolved non-hydrogen angles: 18 Unresolved non-hydrogen dihedrals: 6 Planarities with less than four sites: {'UNK:plan-1': 6} Unresolved non-hydrogen planarities: 6 Chain: "O" Number of atoms: 141 Number of conformers: 1 Conformer: "" Number of residues, atoms: 19, 141 Classifications: {'peptide': 19} Incomplete info: {'truncation_to_alanine': 4} Link IDs: {'TRANS': 18} Unresolved non-hydrogen bonds: 8 Unresolved non-hydrogen angles: 12 Unresolved non-hydrogen dihedrals: 4 Planarities with less than four sites: {'UNK:plan-1': 4} Unresolved non-hydrogen planarities: 4 Chain: "O" Number of atoms: 297 Number of conformers: 1 Conformer: "" Number of residues, atoms: 41, 297 Classifications: {'peptide': 41} Incomplete info: {'truncation_to_alanine': 8} Link IDs: {'PTRANS': 1, 'TRANS': 39} Unresolved non-hydrogen bonds: 16 Unresolved non-hydrogen angles: 24 Unresolved non-hydrogen dihedrals: 8 Planarities with less than four sites: {'UNK:plan-1': 8} Unresolved non-hydrogen planarities: 8 Chain: "O" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 14 Classifications: {'peptide': 2} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'TRANS': 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 3 Unresolved non-hydrogen dihedrals: 1 Planarities with less than four sites: {'UNK:plan-1': 1} Unresolved non-hydrogen planarities: 1 Chain: "P" Number of atoms: 413 Number of conformers: 1 Conformer: "" Number of residues, atoms: 59, 413 Classifications: {'peptide': 59} Link IDs: {'TRANS': 58} Chain: "P" Number of atoms: 163 Number of conformers: 1 Conformer: "" Number of residues, atoms: 23, 163 Classifications: {'peptide': 23} Incomplete info: {'truncation_to_alanine': 4} Link IDs: {'TRANS': 22} Unresolved non-hydrogen bonds: 8 Unresolved non-hydrogen angles: 12 Unresolved non-hydrogen dihedrals: 4 Planarities with less than four sites: {'UNK:plan-1': 4} Unresolved non-hydrogen planarities: 4 Chain: "P" Number of atoms: 85 Number of conformers: 1 Conformer: "" Number of residues, atoms: 11, 85 Classifications: {'peptide': 11} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 1, 'TRANS': 9} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 3 Unresolved non-hydrogen dihedrals: 1 Planarities with less than four sites: {'UNK:plan-1': 1} Unresolved non-hydrogen planarities: 1 Chain: "P" Number of atoms: 51 Number of conformers: 1 Conformer: "" Number of residues, atoms: 7, 51 Classifications: {'peptide': 7} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'TRANS': 6} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 3 Unresolved non-hydrogen dihedrals: 1 Planarities with less than four sites: {'UNK:plan-1': 1} Unresolved non-hydrogen planarities: 1 Chain: "P" Number of atoms: 99 Number of conformers: 1 Conformer: "" Number of residues, atoms: 15, 99 Classifications: {'peptide': 15} Incomplete info: {'truncation_to_alanine': 6} Link IDs: {'TRANS': 14} Chain breaks: 1 Unresolved non-hydrogen bonds: 12 Unresolved non-hydrogen angles: 18 Unresolved non-hydrogen dihedrals: 6 Planarities with less than four sites: {'UNK:plan-1': 6} Unresolved non-hydrogen planarities: 6 Chain: "P" Number of atoms: 141 Number of conformers: 1 Conformer: "" Number of residues, atoms: 19, 141 Classifications: {'peptide': 19} Incomplete info: {'truncation_to_alanine': 4} Link IDs: {'TRANS': 18} Unresolved non-hydrogen bonds: 8 Unresolved non-hydrogen angles: 12 Unresolved non-hydrogen dihedrals: 4 Planarities with less than four sites: {'UNK:plan-1': 4} Unresolved non-hydrogen planarities: 4 Chain: "P" Number of atoms: 297 Number of conformers: 1 Conformer: "" Number of residues, atoms: 41, 297 Classifications: {'peptide': 41} Incomplete info: {'truncation_to_alanine': 8} Link IDs: {'PTRANS': 1, 'TRANS': 39} Unresolved non-hydrogen bonds: 16 Unresolved non-hydrogen angles: 24 Unresolved non-hydrogen dihedrals: 8 Planarities with less than four sites: {'UNK:plan-1': 8} Unresolved non-hydrogen planarities: 8 Chain: "P" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 14 Classifications: {'peptide': 2} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'TRANS': 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 3 Unresolved non-hydrogen dihedrals: 1 Planarities with less than four sites: {'UNK:plan-1': 1} Unresolved non-hydrogen planarities: 1 Chain: "Q" Number of atoms: 413 Number of conformers: 1 Conformer: "" Number of residues, atoms: 59, 413 Classifications: {'peptide': 59} Link IDs: {'TRANS': 58} Chain: "Q" Number of atoms: 163 Number of conformers: 1 Conformer: "" Number of residues, atoms: 23, 163 Classifications: {'peptide': 23} Incomplete info: {'truncation_to_alanine': 4} Link IDs: {'TRANS': 22} Unresolved non-hydrogen bonds: 8 Unresolved non-hydrogen angles: 12 Unresolved non-hydrogen dihedrals: 4 Planarities with less than four sites: {'UNK:plan-1': 4} Unresolved non-hydrogen planarities: 4 Chain: "Q" Number of atoms: 85 Number of conformers: 1 Conformer: "" Number of residues, atoms: 11, 85 Classifications: {'peptide': 11} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 1, 'TRANS': 9} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 3 Unresolved non-hydrogen dihedrals: 1 Planarities with less than four sites: {'UNK:plan-1': 1} Unresolved non-hydrogen planarities: 1 Chain: "Q" Number of atoms: 51 Number of conformers: 1 Conformer: "" Number of residues, atoms: 7, 51 Classifications: {'peptide': 7} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'TRANS': 6} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 3 Unresolved non-hydrogen dihedrals: 1 Planarities with less than four sites: {'UNK:plan-1': 1} Unresolved non-hydrogen planarities: 1 Chain: "Q" Number of atoms: 99 Number of conformers: 1 Conformer: "" Number of residues, atoms: 15, 99 Classifications: {'peptide': 15} Incomplete info: {'truncation_to_alanine': 6} Link IDs: {'TRANS': 14} Chain breaks: 1 Unresolved non-hydrogen bonds: 12 Unresolved non-hydrogen angles: 18 Unresolved non-hydrogen dihedrals: 6 Planarities with less than four sites: {'UNK:plan-1': 6} Unresolved non-hydrogen planarities: 6 Chain: "Q" Number of atoms: 141 Number of conformers: 1 Conformer: "" Number of residues, atoms: 19, 141 Classifications: {'peptide': 19} Incomplete info: {'truncation_to_alanine': 4} Link IDs: {'TRANS': 18} Unresolved non-hydrogen bonds: 8 Unresolved non-hydrogen angles: 12 Unresolved non-hydrogen dihedrals: 4 Planarities with less than four sites: {'UNK:plan-1': 4} Unresolved non-hydrogen planarities: 4 Chain: "Q" Number of atoms: 297 Number of conformers: 1 Conformer: "" Number of residues, atoms: 41, 297 Classifications: {'peptide': 41} Incomplete info: {'truncation_to_alanine': 8} Link IDs: {'PTRANS': 1, 'TRANS': 39} Unresolved non-hydrogen bonds: 16 Unresolved non-hydrogen angles: 24 Unresolved non-hydrogen dihedrals: 8 Planarities with less than four sites: {'UNK:plan-1': 8} Unresolved non-hydrogen planarities: 8 Chain: "Q" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 14 Classifications: {'peptide': 2} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'TRANS': 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 3 Unresolved non-hydrogen dihedrals: 1 Planarities with less than four sites: {'UNK:plan-1': 1} Unresolved non-hydrogen planarities: 1 Chain: "R" Number of atoms: 413 Number of conformers: 1 Conformer: "" Number of residues, atoms: 59, 413 Classifications: {'peptide': 59} Link IDs: {'TRANS': 58} Chain: "R" Number of atoms: 163 Number of conformers: 1 Conformer: "" Number of residues, atoms: 23, 163 Classifications: {'peptide': 23} Incomplete info: {'truncation_to_alanine': 4} Link IDs: {'TRANS': 22} Unresolved non-hydrogen bonds: 8 Unresolved non-hydrogen angles: 12 Unresolved non-hydrogen dihedrals: 4 Planarities with less than four sites: {'UNK:plan-1': 4} Unresolved non-hydrogen planarities: 4 Chain: "R" Number of atoms: 85 Number of conformers: 1 Conformer: "" Number of residues, atoms: 11, 85 Classifications: {'peptide': 11} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 1, 'TRANS': 9} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 3 Unresolved non-hydrogen dihedrals: 1 Planarities with less than four sites: {'UNK:plan-1': 1} Unresolved non-hydrogen planarities: 1 Chain: "R" Number of atoms: 51 Number of conformers: 1 Conformer: "" Number of residues, atoms: 7, 51 Classifications: {'peptide': 7} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'TRANS': 6} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 3 Unresolved non-hydrogen dihedrals: 1 Planarities with less than four sites: {'UNK:plan-1': 1} Unresolved non-hydrogen planarities: 1 Chain: "R" Number of atoms: 99 Number of conformers: 1 Conformer: "" Number of residues, atoms: 15, 99 Classifications: {'peptide': 15} Incomplete info: {'truncation_to_alanine': 6} Link IDs: {'TRANS': 14} Chain breaks: 1 Unresolved non-hydrogen bonds: 12 Unresolved non-hydrogen angles: 18 Unresolved non-hydrogen dihedrals: 6 Planarities with less than four sites: {'UNK:plan-1': 6} Unresolved non-hydrogen planarities: 6 Chain: "R" Number of atoms: 141 Number of conformers: 1 Conformer: "" Number of residues, atoms: 19, 141 Classifications: {'peptide': 19} Incomplete info: {'truncation_to_alanine': 4} Link IDs: {'TRANS': 18} Unresolved non-hydrogen bonds: 8 Unresolved non-hydrogen angles: 12 Unresolved non-hydrogen dihedrals: 4 Planarities with less than four sites: {'UNK:plan-1': 4} Unresolved non-hydrogen planarities: 4 Chain: "R" Number of atoms: 297 Number of conformers: 1 Conformer: "" Number of residues, atoms: 41, 297 Classifications: {'peptide': 41} Incomplete info: {'truncation_to_alanine': 8} Link IDs: {'PTRANS': 1, 'TRANS': 39} Unresolved non-hydrogen bonds: 16 Unresolved non-hydrogen angles: 24 Unresolved non-hydrogen dihedrals: 8 Planarities with less than four sites: {'UNK:plan-1': 8} Unresolved non-hydrogen planarities: 8 Chain: "R" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 14 Classifications: {'peptide': 2} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'TRANS': 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 3 Unresolved non-hydrogen dihedrals: 1 Planarities with less than four sites: {'UNK:plan-1': 1} Unresolved non-hydrogen planarities: 1 Chain: "S" Number of atoms: 413 Number of conformers: 1 Conformer: "" Number of residues, atoms: 59, 413 Classifications: {'peptide': 59} Link IDs: {'TRANS': 58} Chain: "S" Number of atoms: 163 Number of conformers: 1 Conformer: "" Number of residues, atoms: 23, 163 Classifications: {'peptide': 23} Incomplete info: {'truncation_to_alanine': 4} Link IDs: {'TRANS': 22} Unresolved non-hydrogen bonds: 8 Unresolved non-hydrogen angles: 12 Unresolved non-hydrogen dihedrals: 4 Planarities with less than four sites: {'UNK:plan-1': 4} Unresolved non-hydrogen planarities: 4 Chain: "S" Number of atoms: 85 Number of conformers: 1 Conformer: "" Number of residues, atoms: 11, 85 Classifications: {'peptide': 11} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 1, 'TRANS': 9} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 3 Unresolved non-hydrogen dihedrals: 1 Planarities with less than four sites: {'UNK:plan-1': 1} Unresolved non-hydrogen planarities: 1 Chain: "S" Number of atoms: 51 Number of conformers: 1 Conformer: "" Number of residues, atoms: 7, 51 Classifications: {'peptide': 7} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'TRANS': 6} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 3 Unresolved non-hydrogen dihedrals: 1 Planarities with less than four sites: {'UNK:plan-1': 1} Unresolved non-hydrogen planarities: 1 Chain: "S" Number of atoms: 99 Number of conformers: 1 Conformer: "" Number of residues, atoms: 15, 99 Classifications: {'peptide': 15} Incomplete info: {'truncation_to_alanine': 6} Link IDs: {'TRANS': 14} Chain breaks: 1 Unresolved non-hydrogen bonds: 12 Unresolved non-hydrogen angles: 18 Unresolved non-hydrogen dihedrals: 6 Planarities with less than four sites: {'UNK:plan-1': 6} Unresolved non-hydrogen planarities: 6 Chain: "S" Number of atoms: 141 Number of conformers: 1 Conformer: "" Number of residues, atoms: 19, 141 Classifications: {'peptide': 19} Incomplete info: {'truncation_to_alanine': 4} Link IDs: {'TRANS': 18} Unresolved non-hydrogen bonds: 8 Unresolved non-hydrogen angles: 12 Unresolved non-hydrogen dihedrals: 4 Planarities with less than four sites: {'UNK:plan-1': 4} Unresolved non-hydrogen planarities: 4 Chain: "S" Number of atoms: 297 Number of conformers: 1 Conformer: "" Number of residues, atoms: 41, 297 Classifications: {'peptide': 41} Incomplete info: {'truncation_to_alanine': 8} Link IDs: {'PTRANS': 1, 'TRANS': 39} Unresolved non-hydrogen bonds: 16 Unresolved non-hydrogen angles: 24 Unresolved non-hydrogen dihedrals: 8 Planarities with less than four sites: {'UNK:plan-1': 8} Unresolved non-hydrogen planarities: 8 Chain: "S" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 14 Classifications: {'peptide': 2} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'TRANS': 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 3 Unresolved non-hydrogen dihedrals: 1 Planarities with less than four sites: {'UNK:plan-1': 1} Unresolved non-hydrogen planarities: 1 Chain: "T" Number of atoms: 410 Number of conformers: 1 Conformer: "" Number of residues, atoms: 59, 410 Classifications: {'peptide': 59} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'TRANS': 58} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 2 Planarities with less than four sites: {'ASN:plan1': 1} Unresolved non-hydrogen planarities: 3 Chain: "T" Number of atoms: 163 Number of conformers: 1 Conformer: "" Number of residues, atoms: 23, 163 Classifications: {'peptide': 23} Incomplete info: {'truncation_to_alanine': 4} Link IDs: {'TRANS': 22} Unresolved non-hydrogen bonds: 8 Unresolved non-hydrogen angles: 12 Unresolved non-hydrogen dihedrals: 4 Planarities with less than four sites: {'UNK:plan-1': 4} Unresolved non-hydrogen planarities: 4 Chain: "T" Number of atoms: 85 Number of conformers: 1 Conformer: "" Number of residues, atoms: 11, 85 Classifications: {'peptide': 11} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 1, 'TRANS': 9} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 3 Unresolved non-hydrogen dihedrals: 1 Planarities with less than four sites: {'UNK:plan-1': 1} Unresolved non-hydrogen planarities: 1 Chain: "T" Number of atoms: 51 Number of conformers: 1 Conformer: "" Number of residues, atoms: 7, 51 Classifications: {'peptide': 7} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'TRANS': 6} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 3 Unresolved non-hydrogen dihedrals: 1 Planarities with less than four sites: {'UNK:plan-1': 1} Unresolved non-hydrogen planarities: 1 Chain: "T" Number of atoms: 99 Number of conformers: 1 Conformer: "" Number of residues, atoms: 15, 99 Classifications: {'peptide': 15} Incomplete info: {'truncation_to_alanine': 6} Link IDs: {'TRANS': 14} Chain breaks: 1 Unresolved non-hydrogen bonds: 12 Unresolved non-hydrogen angles: 18 Unresolved non-hydrogen dihedrals: 6 Planarities with less than four sites: {'UNK:plan-1': 6} Unresolved non-hydrogen planarities: 6 Chain: "T" Number of atoms: 141 Number of conformers: 1 Conformer: "" Number of residues, atoms: 19, 141 Classifications: {'peptide': 19} Incomplete info: {'truncation_to_alanine': 4} Link IDs: {'TRANS': 18} Unresolved non-hydrogen bonds: 8 Unresolved non-hydrogen angles: 12 Unresolved non-hydrogen dihedrals: 4 Planarities with less than four sites: {'UNK:plan-1': 4} Unresolved non-hydrogen planarities: 4 Chain: "T" Number of atoms: 297 Number of conformers: 1 Conformer: "" Number of residues, atoms: 41, 297 Classifications: {'peptide': 41} Incomplete info: {'truncation_to_alanine': 8} Link IDs: {'PTRANS': 1, 'TRANS': 39} Unresolved non-hydrogen bonds: 16 Unresolved non-hydrogen angles: 24 Unresolved non-hydrogen dihedrals: 8 Planarities with less than four sites: {'UNK:plan-1': 8} Unresolved non-hydrogen planarities: 8 Chain: "T" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 14 Classifications: {'peptide': 2} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'TRANS': 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 3 Unresolved non-hydrogen dihedrals: 1 Planarities with less than four sites: {'UNK:plan-1': 1} Unresolved non-hydrogen planarities: 1 Chain: "U" Number of atoms: 413 Number of conformers: 1 Conformer: "" Number of residues, atoms: 59, 413 Classifications: {'peptide': 59} Link IDs: {'TRANS': 58} Chain: "U" Number of atoms: 163 Number of conformers: 1 Conformer: "" Number of residues, atoms: 23, 163 Classifications: {'peptide': 23} Incomplete info: {'truncation_to_alanine': 4} Link IDs: {'TRANS': 22} Unresolved non-hydrogen bonds: 8 Unresolved non-hydrogen angles: 12 Unresolved non-hydrogen dihedrals: 4 Planarities with less than four sites: {'UNK:plan-1': 4} Unresolved non-hydrogen planarities: 4 Chain: "U" Number of atoms: 85 Number of conformers: 1 Conformer: "" Number of residues, atoms: 11, 85 Classifications: {'peptide': 11} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 1, 'TRANS': 9} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 3 Unresolved non-hydrogen dihedrals: 1 Planarities with less than four sites: {'UNK:plan-1': 1} Unresolved non-hydrogen planarities: 1 Chain: "U" Number of atoms: 51 Number of conformers: 1 Conformer: "" Number of residues, atoms: 7, 51 Classifications: {'peptide': 7} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'TRANS': 6} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 3 Unresolved non-hydrogen dihedrals: 1 Planarities with less than four sites: {'UNK:plan-1': 1} Unresolved non-hydrogen planarities: 1 Chain: "U" Number of atoms: 99 Number of conformers: 1 Conformer: "" Number of residues, atoms: 15, 99 Classifications: {'peptide': 15} Incomplete info: {'truncation_to_alanine': 6} Link IDs: {'TRANS': 14} Chain breaks: 1 Unresolved non-hydrogen bonds: 12 Unresolved non-hydrogen angles: 18 Unresolved non-hydrogen dihedrals: 6 Planarities with less than four sites: {'UNK:plan-1': 6} Unresolved non-hydrogen planarities: 6 Chain: "U" Number of atoms: 141 Number of conformers: 1 Conformer: "" Number of residues, atoms: 19, 141 Classifications: {'peptide': 19} Incomplete info: {'truncation_to_alanine': 4} Link IDs: {'TRANS': 18} Unresolved non-hydrogen bonds: 8 Unresolved non-hydrogen angles: 12 Unresolved non-hydrogen dihedrals: 4 Planarities with less than four sites: {'UNK:plan-1': 4} Unresolved non-hydrogen planarities: 4 Chain: "U" Number of atoms: 297 Number of conformers: 1 Conformer: "" Number of residues, atoms: 41, 297 Classifications: {'peptide': 41} Incomplete info: {'truncation_to_alanine': 8} Link IDs: {'PTRANS': 1, 'TRANS': 39} Unresolved non-hydrogen bonds: 16 Unresolved non-hydrogen angles: 24 Unresolved non-hydrogen dihedrals: 8 Planarities with less than four sites: {'UNK:plan-1': 8} Unresolved non-hydrogen planarities: 8 Chain: "U" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 14 Classifications: {'peptide': 2} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'TRANS': 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 3 Unresolved non-hydrogen dihedrals: 1 Planarities with less than four sites: {'UNK:plan-1': 1} Unresolved non-hydrogen planarities: 1 Chain: "V" Number of atoms: 413 Number of conformers: 1 Conformer: "" Number of residues, atoms: 59, 413 Classifications: {'peptide': 59} Link IDs: {'TRANS': 58} Chain: "V" Number of atoms: 163 Number of conformers: 1 Conformer: "" Number of residues, atoms: 23, 163 Classifications: {'peptide': 23} Incomplete info: {'truncation_to_alanine': 4} Link IDs: {'TRANS': 22} Unresolved non-hydrogen bonds: 8 Unresolved non-hydrogen angles: 12 Unresolved non-hydrogen dihedrals: 4 Planarities with less than four sites: {'UNK:plan-1': 4} Unresolved non-hydrogen planarities: 4 Chain: "V" Number of atoms: 85 Number of conformers: 1 Conformer: "" Number of residues, atoms: 11, 85 Classifications: {'peptide': 11} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 1, 'TRANS': 9} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 3 Unresolved non-hydrogen dihedrals: 1 Planarities with less than four sites: {'UNK:plan-1': 1} Unresolved non-hydrogen planarities: 1 Chain: "V" Number of atoms: 51 Number of conformers: 1 Conformer: "" Number of residues, atoms: 7, 51 Classifications: {'peptide': 7} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'TRANS': 6} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 3 Unresolved non-hydrogen dihedrals: 1 Planarities with less than four sites: {'UNK:plan-1': 1} Unresolved non-hydrogen planarities: 1 Chain: "V" Number of atoms: 104 Number of conformers: 1 Conformer: "" Number of residues, atoms: 16, 104 Classifications: {'peptide': 16} Incomplete info: {'truncation_to_alanine': 7} Link IDs: {'TRANS': 15} Chain breaks: 1 Unresolved non-hydrogen bonds: 14 Unresolved non-hydrogen angles: 21 Unresolved non-hydrogen dihedrals: 7 Planarities with less than four sites: {'UNK:plan-1': 7} Unresolved non-hydrogen planarities: 7 Chain: "V" Number of atoms: 141 Number of conformers: 1 Conformer: "" Number of residues, atoms: 19, 141 Classifications: {'peptide': 19} Incomplete info: {'truncation_to_alanine': 4} Link IDs: {'TRANS': 18} Unresolved non-hydrogen bonds: 8 Unresolved non-hydrogen angles: 12 Unresolved non-hydrogen dihedrals: 4 Planarities with less than four sites: {'UNK:plan-1': 4} Unresolved non-hydrogen planarities: 4 Chain: "V" Number of atoms: 297 Number of conformers: 1 Conformer: "" Number of residues, atoms: 41, 297 Classifications: {'peptide': 41} Incomplete info: {'truncation_to_alanine': 8} Link IDs: {'PTRANS': 1, 'TRANS': 39} Unresolved non-hydrogen bonds: 16 Unresolved non-hydrogen angles: 24 Unresolved non-hydrogen dihedrals: 8 Planarities with less than four sites: {'UNK:plan-1': 8} Unresolved non-hydrogen planarities: 8 Chain: "V" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 14 Classifications: {'peptide': 2} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'TRANS': 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 3 Unresolved non-hydrogen dihedrals: 1 Planarities with less than four sites: {'UNK:plan-1': 1} Unresolved non-hydrogen planarities: 1 Chain: "W" Number of atoms: 413 Number of conformers: 1 Conformer: "" Number of residues, atoms: 59, 413 Classifications: {'peptide': 59} Link IDs: {'TRANS': 58} Chain: "W" Number of atoms: 163 Number of conformers: 1 Conformer: "" Number of residues, atoms: 23, 163 Classifications: {'peptide': 23} Incomplete info: {'truncation_to_alanine': 4} Link IDs: {'TRANS': 22} Unresolved non-hydrogen bonds: 8 Unresolved non-hydrogen angles: 12 Unresolved non-hydrogen dihedrals: 4 Planarities with less than four sites: {'UNK:plan-1': 4} Unresolved non-hydrogen planarities: 4 Chain: "W" Number of atoms: 85 Number of conformers: 1 Conformer: "" Number of residues, atoms: 11, 85 Classifications: {'peptide': 11} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 1, 'TRANS': 9} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 3 Unresolved non-hydrogen dihedrals: 1 Planarities with less than four sites: {'UNK:plan-1': 1} Unresolved non-hydrogen planarities: 1 Chain: "W" Number of atoms: 51 Number of conformers: 1 Conformer: "" Number of residues, atoms: 7, 51 Classifications: {'peptide': 7} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'TRANS': 6} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 3 Unresolved non-hydrogen dihedrals: 1 Planarities with less than four sites: {'UNK:plan-1': 1} Unresolved non-hydrogen planarities: 1 Chain: "W" Number of atoms: 104 Number of conformers: 1 Conformer: "" Number of residues, atoms: 16, 104 Classifications: {'peptide': 16} Incomplete info: {'truncation_to_alanine': 7} Link IDs: {'TRANS': 15} Chain breaks: 1 Unresolved non-hydrogen bonds: 14 Unresolved non-hydrogen angles: 21 Unresolved non-hydrogen dihedrals: 7 Planarities with less than four sites: {'UNK:plan-1': 7} Unresolved non-hydrogen planarities: 7 Chain: "W" Number of atoms: 141 Number of conformers: 1 Conformer: "" Number of residues, atoms: 19, 141 Classifications: {'peptide': 19} Incomplete info: {'truncation_to_alanine': 4} Link IDs: {'TRANS': 18} Unresolved non-hydrogen bonds: 8 Unresolved non-hydrogen angles: 12 Unresolved non-hydrogen dihedrals: 4 Planarities with less than four sites: {'UNK:plan-1': 4} Unresolved non-hydrogen planarities: 4 Chain: "W" Number of atoms: 297 Number of conformers: 1 Conformer: "" Number of residues, atoms: 41, 297 Classifications: {'peptide': 41} Incomplete info: {'truncation_to_alanine': 8} Link IDs: {'PTRANS': 1, 'TRANS': 39} Unresolved non-hydrogen bonds: 16 Unresolved non-hydrogen angles: 24 Unresolved non-hydrogen dihedrals: 8 Planarities with less than four sites: {'UNK:plan-1': 8} Unresolved non-hydrogen planarities: 8 Chain: "W" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 14 Classifications: {'peptide': 2} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'TRANS': 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 3 Unresolved non-hydrogen dihedrals: 1 Planarities with less than four sites: {'UNK:plan-1': 1} Unresolved non-hydrogen planarities: 1 Chain: "X" Number of atoms: 413 Number of conformers: 1 Conformer: "" Number of residues, atoms: 59, 413 Classifications: {'peptide': 59} Link IDs: {'TRANS': 58} Chain: "X" Number of atoms: 163 Number of conformers: 1 Conformer: "" Number of residues, atoms: 23, 163 Classifications: {'peptide': 23} Incomplete info: {'truncation_to_alanine': 4} Link IDs: {'TRANS': 22} Unresolved non-hydrogen bonds: 8 Unresolved non-hydrogen angles: 12 Unresolved non-hydrogen dihedrals: 4 Planarities with less than four sites: {'UNK:plan-1': 4} Unresolved non-hydrogen planarities: 4 Chain: "X" Number of atoms: 85 Number of conformers: 1 Conformer: "" Number of residues, atoms: 11, 85 Classifications: {'peptide': 11} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 1, 'TRANS': 9} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 3 Unresolved non-hydrogen dihedrals: 1 Planarities with less than four sites: {'UNK:plan-1': 1} Unresolved non-hydrogen planarities: 1 Chain: "X" Number of atoms: 51 Number of conformers: 1 Conformer: "" Number of residues, atoms: 7, 51 Classifications: {'peptide': 7} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'TRANS': 6} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 3 Unresolved non-hydrogen dihedrals: 1 Planarities with less than four sites: {'UNK:plan-1': 1} Unresolved non-hydrogen planarities: 1 Chain: "X" Number of atoms: 104 Number of conformers: 1 Conformer: "" Number of residues, atoms: 16, 104 Classifications: {'peptide': 16} Incomplete info: {'truncation_to_alanine': 7} Link IDs: {'TRANS': 15} Chain breaks: 1 Unresolved non-hydrogen bonds: 14 Unresolved non-hydrogen angles: 21 Unresolved non-hydrogen dihedrals: 7 Planarities with less than four sites: {'UNK:plan-1': 7} Unresolved non-hydrogen planarities: 7 Chain: "X" Number of atoms: 141 Number of conformers: 1 Conformer: "" Number of residues, atoms: 19, 141 Classifications: {'peptide': 19} Incomplete info: {'truncation_to_alanine': 4} Link IDs: {'TRANS': 18} Unresolved non-hydrogen bonds: 8 Unresolved non-hydrogen angles: 12 Unresolved non-hydrogen dihedrals: 4 Planarities with less than four sites: {'UNK:plan-1': 4} Unresolved non-hydrogen planarities: 4 Chain: "X" Number of atoms: 297 Number of conformers: 1 Conformer: "" Number of residues, atoms: 41, 297 Classifications: {'peptide': 41} Incomplete info: {'truncation_to_alanine': 8} Link IDs: {'PTRANS': 1, 'TRANS': 39} Unresolved non-hydrogen bonds: 16 Unresolved non-hydrogen angles: 24 Unresolved non-hydrogen dihedrals: 8 Planarities with less than four sites: {'UNK:plan-1': 8} Unresolved non-hydrogen planarities: 8 Chain: "X" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 14 Classifications: {'peptide': 2} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'TRANS': 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 3 Unresolved non-hydrogen dihedrals: 1 Planarities with less than four sites: {'UNK:plan-1': 1} Unresolved non-hydrogen planarities: 1 Chain: "Y" Number of atoms: 413 Number of conformers: 1 Conformer: "" Number of residues, atoms: 59, 413 Classifications: {'peptide': 59} Link IDs: {'TRANS': 58} Chain: "Y" Number of atoms: 163 Number of conformers: 1 Conformer: "" Number of residues, atoms: 23, 163 Classifications: {'peptide': 23} Incomplete info: {'truncation_to_alanine': 4} Link IDs: {'TRANS': 22} Unresolved non-hydrogen bonds: 8 Unresolved non-hydrogen angles: 12 Unresolved non-hydrogen dihedrals: 4 Planarities with less than four sites: {'UNK:plan-1': 4} Unresolved non-hydrogen planarities: 4 Chain: "Y" Number of atoms: 85 Number of conformers: 1 Conformer: "" Number of residues, atoms: 11, 85 Classifications: {'peptide': 11} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 1, 'TRANS': 9} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 3 Unresolved non-hydrogen dihedrals: 1 Planarities with less than four sites: {'UNK:plan-1': 1} Unresolved non-hydrogen planarities: 1 Chain: "Y" Number of atoms: 51 Number of conformers: 1 Conformer: "" Number of residues, atoms: 7, 51 Classifications: {'peptide': 7} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'TRANS': 6} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 3 Unresolved non-hydrogen dihedrals: 1 Planarities with less than four sites: {'UNK:plan-1': 1} Unresolved non-hydrogen planarities: 1 Chain: "Y" Number of atoms: 99 Number of conformers: 1 Conformer: "" Number of residues, atoms: 15, 99 Classifications: {'peptide': 15} Incomplete info: {'truncation_to_alanine': 6} Link IDs: {'TRANS': 14} Chain breaks: 1 Unresolved non-hydrogen bonds: 12 Unresolved non-hydrogen angles: 18 Unresolved non-hydrogen dihedrals: 6 Planarities with less than four sites: {'UNK:plan-1': 6} Unresolved non-hydrogen planarities: 6 Chain: "Y" Number of atoms: 141 Number of conformers: 1 Conformer: "" Number of residues, atoms: 19, 141 Classifications: {'peptide': 19} Incomplete info: {'truncation_to_alanine': 4} Link IDs: {'TRANS': 18} Unresolved non-hydrogen bonds: 8 Unresolved non-hydrogen angles: 12 Unresolved non-hydrogen dihedrals: 4 Planarities with less than four sites: {'UNK:plan-1': 4} Unresolved non-hydrogen planarities: 4 Chain: "Y" Number of atoms: 297 Number of conformers: 1 Conformer: "" Number of residues, atoms: 41, 297 Classifications: {'peptide': 41} Incomplete info: {'truncation_to_alanine': 8} Link IDs: {'PTRANS': 1, 'TRANS': 39} Unresolved non-hydrogen bonds: 16 Unresolved non-hydrogen angles: 24 Unresolved non-hydrogen dihedrals: 8 Planarities with less than four sites: {'UNK:plan-1': 8} Unresolved non-hydrogen planarities: 8 Chain: "Y" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 14 Classifications: {'peptide': 2} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'TRANS': 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 3 Unresolved non-hydrogen dihedrals: 1 Planarities with less than four sites: {'UNK:plan-1': 1} Unresolved non-hydrogen planarities: 1 Chain: "Z" Number of atoms: 23 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 23 Unusual residues: {'BDP': 1, 'BGC': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "a" Number of atoms: 23 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 23 Unusual residues: {'BDP': 1, 'BGC': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "b" Number of atoms: 23 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 23 Unusual residues: {'BDP': 1, 'BGC': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "c" Number of atoms: 23 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 23 Unusual residues: {'BDP': 1, 'BGC': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "d" Number of atoms: 23 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 23 Unusual residues: {'BDP': 1, 'BGC': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "e" Number of atoms: 23 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 23 Unusual residues: {'BDP': 1, 'BGC': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "f" Number of atoms: 23 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 23 Unusual residues: {'BDP': 1, 'BGC': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "g" Number of atoms: 23 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 23 Unusual residues: {'BDP': 1, 'BGC': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "h" Number of atoms: 23 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 23 Unusual residues: {'BDP': 1, 'BGC': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "i" Number of atoms: 23 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 23 Unusual residues: {'BDP': 1, 'BGC': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "j" Number of atoms: 23 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 23 Unusual residues: {'BDP': 1, 'BGC': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "k" Number of atoms: 23 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 23 Unusual residues: {'BDP': 1, 'BGC': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "l" Number of atoms: 23 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 23 Unusual residues: {'BDP': 1, 'BGC': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "m" Number of atoms: 23 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 23 Unusual residues: {'BDP': 1, 'BGC': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "n" Number of atoms: 23 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 23 Unusual residues: {'BDP': 1, 'BGC': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "o" Number of atoms: 23 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 23 Unusual residues: {'BDP': 1, 'BGC': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "p" Number of atoms: 23 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 23 Unusual residues: {'BDP': 1, 'BGC': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "q" Number of atoms: 23 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 23 Unusual residues: {'BDP': 1, 'BGC': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "r" Number of atoms: 23 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 23 Unusual residues: {'BDP': 1, 'BGC': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "s" Number of atoms: 23 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 23 Unusual residues: {'BDP': 1, 'BGC': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "t" Number of atoms: 23 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 23 Unusual residues: {'BDP': 1, 'BGC': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "u" Number of atoms: 23 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 23 Unusual residues: {'BDP': 1, 'BGC': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "v" Number of atoms: 23 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 23 Unusual residues: {'BDP': 1, 'BGC': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "w" Number of atoms: 23 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 23 Unusual residues: {'BDP': 1, 'BGC': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "x" Number of atoms: 23 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 23 Unusual residues: {'BDP': 1, 'BGC': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "y" Number of atoms: 23 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 23 Unusual residues: {'BDP': 1, 'BGC': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "z" Number of atoms: 23 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 23 Unusual residues: {'BDP': 1, 'BGC': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "0" Number of atoms: 23 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 23 Unusual residues: {'BDP': 1, 'BGC': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "1" Number of atoms: 23 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 23 Unusual residues: {'BDP': 1, 'BGC': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "2" Number of atoms: 23 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 23 Unusual residues: {'BDP': 1, 'BGC': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "3" Number of atoms: 23 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 23 Unusual residues: {'BDP': 1, 'BGC': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "4" Number of atoms: 23 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 23 Unusual residues: {'BDP': 1, 'BGC': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "5" Number of atoms: 23 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 23 Unusual residues: {'BDP': 1, 'BGC': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "6" Number of atoms: 23 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 23 Unusual residues: {'BDP': 1, 'BGC': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "7" Number of atoms: 23 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 23 Unusual residues: {'BDP': 1, 'BGC': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "8" Number of atoms: 23 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 23 Unusual residues: {'BDP': 1, 'BGC': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "9" Number of atoms: 23 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 23 Unusual residues: {'BDP': 1, 'BGC': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "AA" Number of atoms: 23 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 23 Unusual residues: {'BDP': 1, 'BGC': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "BA" Number of atoms: 23 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 23 Unusual residues: {'BDP': 1, 'BGC': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "CA" Number of atoms: 23 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 23 Unusual residues: {'BDP': 1, 'BGC': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "DA" Number of atoms: 23 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 23 Unusual residues: {'BDP': 1, 'BGC': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "EA" Number of atoms: 23 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 23 Unusual residues: {'BDP': 1, 'BGC': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "FA" Number of atoms: 23 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 23 Unusual residues: {'BDP': 1, 'BGC': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "GA" Number of atoms: 23 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 23 Unusual residues: {'BDP': 1, 'BGC': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "HA" Number of atoms: 23 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 23 Unusual residues: {'BDP': 1, 'BGC': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "IA" Number of atoms: 23 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 23 Unusual residues: {'BDP': 1, 'BGC': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "JA" Number of atoms: 23 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 23 Unusual residues: {'BDP': 1, 'BGC': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "KA" Number of atoms: 23 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 23 Unusual residues: {'BDP': 1, 'BGC': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "LA" Number of atoms: 23 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 23 Unusual residues: {'BDP': 1, 'BGC': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "MA" Number of atoms: 23 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 23 Unusual residues: {'BDP': 1, 'BGC': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Time building chain proxies: 20.84, per 1000 atoms: 0.64 Number of scatterers: 32749 At special positions: 0 Unit cell: (105.02, 105.91, 252.76, 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 49 16.00 O 6805 8.00 N 5330 7.00 C 20565 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=51, symmetry=0 Links applied BETA1-4 " BGC 0 1 " - " BDP 0 2 " " BGC 1 1 " - " BDP 1 2 " " BGC 2 1 " - " BDP 2 2 " " BGC 3 1 " - " BDP 3 2 " " BGC 4 1 " - " BDP 4 2 " " BGC 5 1 " - " BDP 5 2 " " BGC 6 1 " - " BDP 6 2 " " BGC 7 1 " - " BDP 7 2 " " BGC 8 1 " - " BDP 8 2 " " BGC 9 1 " - " BDP 9 2 " " BGC Z 1 " - " BDP Z 2 " " BGC a 1 " - " BDP a 2 " " BGC b 1 " - " BDP b 2 " " BGC c 1 " - " BDP c 2 " " BGC d 1 " - " BDP d 2 " " BGC e 1 " - " BDP e 2 " " BGC f 1 " - " BDP f 2 " " BGC g 1 " - " BDP g 2 " " BGC h 1 " - " BDP h 2 " " BGC i 1 " - " BDP i 2 " " BGC j 1 " - " BDP j 2 " " BGC k 1 " - " BDP k 2 " " BGC l 1 " - " BDP l 2 " " BGC m 1 " - " BDP m 2 " " BGC n 1 " - " BDP n 2 " " BGC o 1 " - " BDP o 2 " " BGC p 1 " - " BDP p 2 " " BGC q 1 " - " BDP q 2 " " BGC r 1 " - " BDP r 2 " " BGC s 1 " - " BDP s 2 " " BGC t 1 " - " BDP t 2 " " BGC u 1 " - " BDP u 2 " " BGC v 1 " - " BDP v 2 " " BGC w 1 " - " BDP w 2 " " BGC x 1 " - " BDP x 2 " " BGC y 1 " - " BDP y 2 " " BGC z 1 " - " BDP z 2 " " BGCAA 1 " - " BDPAA 2 " " BGCBA 1 " - " BDPBA 2 " " BGCCA 1 " - " BDPCA 2 " " BGCDA 1 " - " BDPDA 2 " " BGCEA 1 " - " BDPEA 2 " " BGCFA 1 " - " BDPFA 2 " " BGCGA 1 " - " BDPGA 2 " " BGCHA 1 " - " BDPHA 2 " " BGCIA 1 " - " BDPIA 2 " " BGCJA 1 " - " BDPJA 2 " " BGCKA 1 " - " BDPKA 2 " " BGCLA 1 " - " BDPLA 2 " " BGCMA 1 " - " BDPMA 2 " TRANS " UNK A 72 " - " VAL A 71 " " UNK A 95 " - " LEU A 94 " " UNK A 106 " - " ASP A 105 " " UNK A 113 " - " TYR A 112 " " UNK A 132 " - " GLY A 131 " " UNK A 151 " - " ALA A 150 " " UNK A 192 " - " VAL A 191 " " UNK B 72 " - " VAL B 71 " " UNK B 95 " - " LEU B 94 " " UNK B 106 " - " ASP B 105 " " UNK B 113 " - " TYR B 112 " " UNK B 132 " - " GLY B 131 " " UNK B 151 " - " ALA B 150 " " UNK B 192 " - " VAL B 191 " " UNK C 72 " - " VAL C 71 " " UNK C 95 " - " LEU C 94 " " UNK C 106 " - " ASP C 105 " " UNK C 113 " - " TYR C 112 " " UNK C 132 " - " GLY C 131 " " UNK C 151 " - " ALA C 150 " " UNK C 192 " - " VAL C 191 " " UNK D 72 " - " VAL D 71 " " UNK D 95 " - " LEU D 94 " " UNK D 106 " - " ASP D 105 " " UNK D 113 " - " TYR D 112 " " UNK D 132 " - " GLY D 131 " " UNK D 151 " - " ALA D 150 " " UNK D 192 " - " VAL D 191 " " UNK E 72 " - " VAL E 71 " " UNK E 95 " - " LEU E 94 " " UNK E 106 " - " ASP E 105 " " UNK E 113 " - " TYR E 112 " " UNK E 132 " - " GLY E 131 " " UNK E 151 " - " ALA E 150 " " UNK E 192 " - " VAL E 191 " " UNK F 72 " - " VAL F 71 " " UNK F 95 " - " LEU F 94 " " UNK F 106 " - " ASP F 105 " " UNK F 113 " - " TYR F 112 " " UNK F 132 " - " GLY F 131 " " UNK F 151 " - " ALA F 150 " " UNK F 192 " - " VAL F 191 " " UNK G 72 " - " VAL G 71 " " UNK G 95 " - " LEU G 94 " " UNK G 106 " - " ASP G 105 " " UNK G 113 " - " TYR G 112 " " UNK G 132 " - " GLY G 131 " " UNK G 151 " - " ALA G 150 " " UNK G 192 " - " VAL G 191 " " UNK H 72 " - " VAL H 71 " " UNK H 95 " - " LEU H 94 " " UNK H 106 " - " ASP H 105 " " UNK H 113 " - " TYR H 112 " " UNK H 132 " - " GLY H 131 " " UNK H 151 " - " ALA H 150 " " UNK H 192 " - " VAL H 191 " " UNK I 72 " - " VAL I 71 " " UNK I 95 " - " LEU I 94 " " UNK I 106 " - " ASP I 105 " " UNK I 113 " - " TYR I 112 " " UNK I 132 " - " GLY I 131 " " UNK I 151 " - " ALA I 150 " " UNK I 192 " - " VAL I 191 " " UNK J 72 " - " VAL J 71 " " UNK J 95 " - " LEU J 94 " " UNK J 106 " - " ASP J 105 " " UNK J 113 " - " TYR J 112 " " UNK J 132 " - " GLY J 131 " " UNK J 151 " - " ALA J 150 " " UNK J 192 " - " VAL J 191 " " UNK K 72 " - " VAL K 71 " " UNK K 95 " - " LEU K 94 " " UNK K 106 " - " ASP K 105 " " UNK K 113 " - " TYR K 112 " " UNK K 132 " - " GLY K 131 " " UNK K 151 " - " ALA K 150 " " UNK K 192 " - " VAL K 191 " " UNK L 72 " - " VAL L 71 " " UNK L 95 " - " LEU L 94 " " UNK L 106 " - " ASP L 105 " " UNK L 113 " - " TYR L 112 " " UNK L 132 " - " GLY L 131 " " UNK L 151 " - " ALA L 150 " " UNK L 192 " - " VAL L 191 " " UNK M 72 " - " VAL M 71 " " UNK M 95 " - " LEU M 94 " " UNK M 106 " - " ASP M 105 " " UNK M 113 " - " TYR M 112 " " UNK M 132 " - " GLY M 131 " " UNK M 151 " - " ALA M 150 " " UNK M 192 " - " VAL M 191 " " UNK N 72 " - " VAL N 71 " " UNK N 95 " - " LEU N 94 " " UNK N 106 " - " ASP N 105 " " UNK N 113 " - " TYR N 112 " " UNK N 132 " - " GLY N 131 " " UNK N 151 " - " ALA N 150 " " UNK N 192 " - " VAL N 191 " " UNK O 72 " - " VAL O 71 " " UNK O 95 " - " LEU O 94 " " UNK O 106 " - " ASP O 105 " " UNK O 113 " - " TYR O 112 " " UNK O 132 " - " GLY O 131 " " UNK O 151 " - " ALA O 150 " " UNK O 192 " - " VAL O 191 " " UNK P 72 " - " VAL P 71 " " UNK P 95 " - " LEU P 94 " " UNK P 106 " - " ASP P 105 " " UNK P 113 " - " TYR P 112 " " UNK P 132 " - " GLY P 131 " " UNK P 151 " - " ALA P 150 " " UNK P 192 " - " VAL P 191 " " UNK Q 72 " - " VAL Q 71 " " UNK Q 95 " - " LEU Q 94 " " UNK Q 106 " - " ASP Q 105 " " UNK Q 113 " - " TYR Q 112 " " UNK Q 132 " - " GLY Q 131 " " UNK Q 151 " - " ALA Q 150 " " UNK Q 192 " - " VAL Q 191 " " UNK R 72 " - " VAL R 71 " " UNK R 95 " - " LEU R 94 " " UNK R 106 " - " ASP R 105 " " UNK R 113 " - " TYR R 112 " " UNK R 132 " - " GLY R 131 " " UNK R 151 " - " ALA R 150 " " UNK R 192 " - " VAL R 191 " " UNK S 72 " - " VAL S 71 " " UNK S 95 " - " LEU S 94 " " UNK S 106 " - " ASP S 105 " " UNK S 113 " - " TYR S 112 " " UNK S 132 " - " GLY S 131 " " UNK S 151 " - " ALA S 150 " " UNK S 192 " - " VAL S 191 " " UNK T 72 " - " VAL T 71 " " UNK T 95 " - " LEU T 94 " " UNK T 106 " - " ASP T 105 " " UNK T 113 " - " TYR T 112 " " UNK T 132 " - " GLY T 131 " " UNK T 151 " - " ALA T 150 " " UNK T 192 " - " VAL T 191 " " UNK U 72 " - " VAL U 71 " " UNK U 95 " - " LEU U 94 " " UNK U 106 " - " ASP U 105 " " UNK U 113 " - " TYR U 112 " " UNK U 132 " - " GLY U 131 " " UNK U 151 " - " ALA U 150 " " UNK U 192 " - " VAL U 191 " " UNK V 72 " - " VAL V 71 " " UNK V 95 " - " LEU V 94 " " UNK V 106 " - " ASP V 105 " " UNK V 113 " - " TYR V 112 " " UNK V 132 " - " GLY V 131 " " UNK V 151 " - " ALA V 150 " " UNK V 192 " - " VAL V 191 " " UNK W 72 " - " VAL W 71 " " UNK W 95 " - " LEU W 94 " " UNK W 106 " - " ASP W 105 " " UNK W 113 " - " TYR W 112 " " UNK W 132 " - " GLY W 131 " " UNK W 151 " - " ALA W 150 " " UNK W 192 " - " VAL W 191 " " UNK X 72 " - " VAL X 71 " " UNK X 95 " - " LEU X 94 " " UNK X 106 " - " ASP X 105 " " UNK X 113 " - " TYR X 112 " " UNK X 132 " - " GLY X 131 " " UNK X 151 " - " ALA X 150 " " UNK X 192 " - " VAL X 191 " " UNK Y 72 " - " VAL Y 71 " " UNK Y 95 " - " LEU Y 94 " " UNK Y 106 " - " ASP Y 105 " " UNK Y 113 " - " TYR Y 112 " " UNK Y 132 " - " GLY Y 131 " " UNK Y 151 " - " ALA Y 150 " " UNK Y 192 " - " VAL Y 191 " Number of additional bonds: simple=51, symmetry=0 Coordination: Other bonds: Time building additional restraints: 9.82 Conformation dependent library (CDL) restraints added in 3.5 seconds 6600 Ramachandran restraints generated. 3300 Oldfield, 0 Emsley, 3300 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 8262 Finding SS restraints... Secondary structure from input PDB file: 47 helices and 82 sheets defined 33.7% alpha, 39.2% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 5.06 Creating SS restraints... Processing helix chain 'A' and resid 13 through 60 removed outlier: 3.553A pdb=" N LEU A 36 " --> pdb=" O ALA A 32 " (cutoff:3.500A) Processing helix chain 'A' and resid 150 through 154 No H-bonds generated for 'chain 'A' and resid 150 through 154' Processing helix chain 'B' and resid 14 through 60 removed outlier: 3.536A pdb=" N GLU B 52 " --> pdb=" O SER B 48 " (cutoff:3.500A) removed outlier: 3.614A pdb=" N VAL B 58 " --> pdb=" O ALA B 54 " (cutoff:3.500A) Processing helix chain 'B' and resid 150 through 154 No H-bonds generated for 'chain 'B' and resid 150 through 154' Processing helix chain 'C' and resid 14 through 60 removed outlier: 3.626A pdb=" N ILE C 20 " --> pdb=" O ILE C 16 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N VAL C 21 " --> pdb=" O GLY C 17 " (cutoff:3.500A) removed outlier: 3.675A pdb=" N GLU C 52 " --> pdb=" O SER C 48 " (cutoff:3.500A) Processing helix chain 'D' and resid 14 through 60 removed outlier: 3.787A pdb=" N GLU D 52 " --> pdb=" O SER D 48 " (cutoff:3.500A) Processing helix chain 'D' and resid 150 through 154 No H-bonds generated for 'chain 'D' and resid 150 through 154' Processing helix chain 'E' and resid 14 through 60 removed outlier: 3.504A pdb=" N THR E 18 " --> pdb=" O VAL E 14 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N LEU E 19 " --> pdb=" O GLY E 15 " (cutoff:3.500A) removed outlier: 3.606A pdb=" N GLU E 52 " --> pdb=" O SER E 48 " (cutoff:3.500A) Processing helix chain 'E' and resid 150 through 154 No H-bonds generated for 'chain 'E' and resid 150 through 154' Processing helix chain 'F' and resid 14 through 60 removed outlier: 3.554A pdb=" N LEU F 36 " --> pdb=" O ALA F 32 " (cutoff:3.500A) Processing helix chain 'F' and resid 150 through 154 No H-bonds generated for 'chain 'F' and resid 150 through 154' Processing helix chain 'G' and resid 14 through 60 removed outlier: 3.536A pdb=" N ILE G 20 " --> pdb=" O ILE G 16 " (cutoff:3.500A) Processing helix chain 'H' and resid 14 through 60 Processing helix chain 'H' and resid 150 through 154 No H-bonds generated for 'chain 'H' and resid 150 through 154' Processing helix chain 'I' and resid 14 through 60 Processing helix chain 'I' and resid 150 through 154 No H-bonds generated for 'chain 'I' and resid 150 through 154' Processing helix chain 'J' and resid 14 through 60 removed outlier: 3.505A pdb=" N ILE J 20 " --> pdb=" O ILE J 16 " (cutoff:3.500A) Processing helix chain 'J' and resid 150 through 154 No H-bonds generated for 'chain 'J' and resid 150 through 154' Processing helix chain 'K' and resid 14 through 60 Processing helix chain 'K' and resid 150 through 154 No H-bonds generated for 'chain 'K' and resid 150 through 154' Processing helix chain 'L' and resid 14 through 60 removed outlier: 3.726A pdb=" N VAL L 35 " --> pdb=" O ILE L 31 " (cutoff:3.500A) removed outlier: 3.959A pdb=" N LEU L 36 " --> pdb=" O ALA L 32 " (cutoff:3.500A) removed outlier: 3.703A pdb=" N ILE L 37 " --> pdb=" O ALA L 33 " (cutoff:3.500A) Processing helix chain 'L' and resid 149 through 154 No H-bonds generated for 'chain 'L' and resid 149 through 154' Processing helix chain 'M' and resid 14 through 60 removed outlier: 3.807A pdb=" N SER M 45 " --> pdb=" O GLY M 41 " (cutoff:3.500A) removed outlier: 3.698A pdb=" N GLU M 52 " --> pdb=" O SER M 48 " (cutoff:3.500A) Processing helix chain 'N' and resid 14 through 59 removed outlier: 3.510A pdb=" N LEU N 36 " --> pdb=" O ALA N 32 " (cutoff:3.500A) removed outlier: 3.763A pdb=" N SER N 45 " --> pdb=" O GLY N 41 " (cutoff:3.500A) Processing helix chain 'N' and resid 150 through 154 No H-bonds generated for 'chain 'N' and resid 150 through 154' Processing helix chain 'O' and resid 14 through 60 removed outlier: 3.600A pdb=" N ILE O 20 " --> pdb=" O ILE O 16 " (cutoff:3.500A) Processing helix chain 'O' and resid 150 through 154 No H-bonds generated for 'chain 'O' and resid 150 through 154' Processing helix chain 'P' and resid 14 through 60 removed outlier: 3.543A pdb=" N GLU P 52 " --> pdb=" O SER P 48 " (cutoff:3.500A) Processing helix chain 'P' and resid 150 through 154 No H-bonds generated for 'chain 'P' and resid 150 through 154' Processing helix chain 'Q' and resid 14 through 60 Processing helix chain 'Q' and resid 150 through 154 No H-bonds generated for 'chain 'Q' and resid 150 through 154' Processing helix chain 'R' and resid 14 through 60 Processing helix chain 'R' and resid 150 through 154 No H-bonds generated for 'chain 'R' and resid 150 through 154' Processing helix chain 'S' and resid 14 through 60 removed outlier: 3.755A pdb=" N ILE S 20 " --> pdb=" O ILE S 16 " (cutoff:3.500A) Processing helix chain 'S' and resid 150 through 154 No H-bonds generated for 'chain 'S' and resid 150 through 154' Processing helix chain 'T' and resid 14 through 60 removed outlier: 3.555A pdb=" N LEU T 27 " --> pdb=" O ILE T 23 " (cutoff:3.500A) removed outlier: 3.533A pdb=" N LEU T 36 " --> pdb=" O ALA T 32 " (cutoff:3.500A) Processing helix chain 'T' and resid 150 through 154 No H-bonds generated for 'chain 'T' and resid 150 through 154' Processing helix chain 'U' and resid 14 through 60 removed outlier: 3.581A pdb=" N VAL U 21 " --> pdb=" O GLY U 17 " (cutoff:3.500A) removed outlier: 3.595A pdb=" N VAL U 26 " --> pdb=" O PHE U 22 " (cutoff:3.500A) removed outlier: 3.603A pdb=" N LEU U 36 " --> pdb=" O ALA U 32 " (cutoff:3.500A) removed outlier: 3.561A pdb=" N SER U 45 " --> pdb=" O GLY U 41 " (cutoff:3.500A) Processing helix chain 'U' and resid 95 through 97 No H-bonds generated for 'chain 'U' and resid 95 through 97' Processing helix chain 'U' and resid 150 through 154 No H-bonds generated for 'chain 'U' and resid 150 through 154' Processing helix chain 'V' and resid 14 through 60 removed outlier: 3.530A pdb=" N VAL V 21 " --> pdb=" O GLY V 17 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N LEU V 36 " --> pdb=" O ALA V 32 " (cutoff:3.500A) Processing helix chain 'V' and resid 150 through 154 No H-bonds generated for 'chain 'V' and resid 150 through 154' Processing helix chain 'W' and resid 15 through 60 removed outlier: 3.585A pdb=" N ALA W 24 " --> pdb=" O ILE W 20 " (cutoff:3.500A) removed outlier: 3.608A pdb=" N MET W 25 " --> pdb=" O VAL W 21 " (cutoff:3.500A) removed outlier: 3.732A pdb=" N VAL W 26 " --> pdb=" O PHE W 22 " (cutoff:3.500A) removed outlier: 4.062A pdb=" N LEU W 27 " --> pdb=" O ILE W 23 " (cutoff:3.500A) removed outlier: 3.643A pdb=" N GLU W 52 " --> pdb=" O SER W 48 " (cutoff:3.500A) Processing helix chain 'W' and resid 150 through 154 No H-bonds generated for 'chain 'W' and resid 150 through 154' Processing helix chain 'X' and resid 14 through 59 removed outlier: 3.523A pdb=" N GLY X 51 " --> pdb=" O GLY X 47 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N GLU X 52 " --> pdb=" O SER X 48 " (cutoff:3.500A) Processing helix chain 'X' and resid 150 through 154 No H-bonds generated for 'chain 'X' and resid 150 through 154' Processing helix chain 'Y' and resid 14 through 60 removed outlier: 3.562A pdb=" N LEU Y 36 " --> pdb=" O ALA Y 32 " (cutoff:3.500A) Processing sheet with id=AA1, first strand: chain 'A' and resid 75 through 76 WARNING: can't find start of bonding for strands! previous: chain 'A' and resid 75 through 76 current: chain 'A' and resid 62 through 72 removed outlier: 6.973A pdb=" N THR A 82 " --> pdb=" O VAL A 65 " (cutoff:3.500A) removed outlier: 4.639A pdb=" N ALA A 67 " --> pdb=" O ASN A 80 " (cutoff:3.500A) removed outlier: 6.955A pdb=" N ASN A 80 " --> pdb=" O ALA A 67 " (cutoff:3.500A) removed outlier: 4.425A pdb=" N GLY A 69 " --> pdb=" O TYR A 78 " (cutoff:3.500A) removed outlier: 6.310A pdb=" N TYR A 78 " --> pdb=" O GLY A 69 " (cutoff:3.500A) removed outlier: 6.355A pdb=" N ARG A 143 " --> pdb=" O ILE A 129 " (cutoff:3.500A) removed outlier: 5.031A pdb=" N TYR A 149 " --> pdb=" O ASN A 123 " (cutoff:3.500A) removed outlier: 7.193A pdb=" N ASN A 123 " --> pdb=" O TYR A 149 " (cutoff:3.500A) removed outlier: 7.568A pdb=" N PHE A 124 " --> pdb=" O THR A 109 " (cutoff:3.500A) removed outlier: 6.078A pdb=" N THR A 111 " --> pdb=" O PHE A 124 " (cutoff:3.500A) removed outlier: 7.825A pdb=" N THR A 126 " --> pdb=" O THR A 111 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'A' and resid 75 through 76 WARNING: can't find start of bonding for strands! previous: chain 'A' and resid 75 through 76 current: chain 'A' and resid 62 through 72 Processing sheet with id=AA3, first strand: chain 'A' and resid 92 through 93 Processing sheet with id=AA4, first strand: chain 'B' and resid 125 through 130 removed outlier: 6.198A pdb=" N ARG B 143 " --> pdb=" O ILE B 129 " (cutoff:3.500A) removed outlier: 6.597A pdb=" N VAL B 76 " --> pdb=" O VAL B 71 " (cutoff:3.500A) removed outlier: 6.655A pdb=" N VAL B 71 " --> pdb=" O VAL B 76 " (cutoff:3.500A) removed outlier: 6.267A pdb=" N TYR B 78 " --> pdb=" O GLY B 69 " (cutoff:3.500A) removed outlier: 4.561A pdb=" N GLY B 69 " --> pdb=" O TYR B 78 " (cutoff:3.500A) removed outlier: 6.652A pdb=" N ASN B 80 " --> pdb=" O ALA B 67 " (cutoff:3.500A) removed outlier: 4.534A pdb=" N ALA B 67 " --> pdb=" O ASN B 80 " (cutoff:3.500A) removed outlier: 7.006A pdb=" N THR B 82 " --> pdb=" O VAL B 65 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'B' and resid 92 through 93 Processing sheet with id=AA6, first strand: chain 'B' and resid 107 through 110 Processing sheet with id=AA7, first strand: chain 'C' and resid 75 through 76 WARNING: can't find start of bonding for strands! previous: chain 'C' and resid 75 through 76 current: chain 'C' and resid 62 through 72 removed outlier: 6.818A pdb=" N THR C 82 " --> pdb=" O VAL C 65 " (cutoff:3.500A) removed outlier: 4.410A pdb=" N ALA C 67 " --> pdb=" O ASN C 80 " (cutoff:3.500A) removed outlier: 6.756A pdb=" N ASN C 80 " --> pdb=" O ALA C 67 " (cutoff:3.500A) removed outlier: 4.282A pdb=" N GLY C 69 " --> pdb=" O TYR C 78 " (cutoff:3.500A) removed outlier: 6.180A pdb=" N TYR C 78 " --> pdb=" O GLY C 69 " (cutoff:3.500A) removed outlier: 6.423A pdb=" N ARG C 143 " --> pdb=" O ILE C 129 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'C' and resid 75 through 76 WARNING: can't find start of bonding for strands! previous: chain 'C' and resid 75 through 76 current: chain 'C' and resid 62 through 72 Processing sheet with id=AA9, first strand: chain 'C' and resid 92 through 93 Processing sheet with id=AB1, first strand: chain 'C' and resid 107 through 110 removed outlier: 3.510A pdb=" N THR C 175 " --> pdb=" O VAL C 167 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain 'D' and resid 174 through 180 removed outlier: 7.732A pdb=" N PHE D 124 " --> pdb=" O THR D 109 " (cutoff:3.500A) removed outlier: 6.043A pdb=" N THR D 111 " --> pdb=" O PHE D 124 " (cutoff:3.500A) removed outlier: 8.464A pdb=" N THR D 126 " --> pdb=" O THR D 111 " (cutoff:3.500A) removed outlier: 7.005A pdb=" N ASN D 123 " --> pdb=" O TYR D 149 " (cutoff:3.500A) removed outlier: 4.812A pdb=" N TYR D 149 " --> pdb=" O ASN D 123 " (cutoff:3.500A) removed outlier: 6.373A pdb=" N ARG D 143 " --> pdb=" O ILE D 129 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N ILE D 144 " --> pdb=" O VAL D 83 " (cutoff:3.500A) removed outlier: 6.611A pdb=" N VAL D 76 " --> pdb=" O VAL D 71 " (cutoff:3.500A) removed outlier: 7.342A pdb=" N VAL D 71 " --> pdb=" O VAL D 76 " (cutoff:3.500A) removed outlier: 6.832A pdb=" N TYR D 78 " --> pdb=" O GLY D 69 " (cutoff:3.500A) removed outlier: 4.620A pdb=" N GLY D 69 " --> pdb=" O TYR D 78 " (cutoff:3.500A) removed outlier: 7.295A pdb=" N ASN D 80 " --> pdb=" O ALA D 67 " (cutoff:3.500A) removed outlier: 5.161A pdb=" N ALA D 67 " --> pdb=" O ASN D 80 " (cutoff:3.500A) removed outlier: 7.044A pdb=" N THR D 82 " --> pdb=" O VAL D 65 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'D' and resid 92 through 93 Processing sheet with id=AB4, first strand: chain 'E' and resid 75 through 76 WARNING: can't find start of bonding for strands! previous: chain 'E' and resid 75 through 76 current: chain 'E' and resid 62 through 72 removed outlier: 6.851A pdb=" N THR E 82 " --> pdb=" O VAL E 65 " (cutoff:3.500A) removed outlier: 4.803A pdb=" N ALA E 67 " --> pdb=" O ASN E 80 " (cutoff:3.500A) removed outlier: 7.051A pdb=" N ASN E 80 " --> pdb=" O ALA E 67 " (cutoff:3.500A) removed outlier: 4.416A pdb=" N GLY E 69 " --> pdb=" O TYR E 78 " (cutoff:3.500A) removed outlier: 6.199A pdb=" N TYR E 78 " --> pdb=" O GLY E 69 " (cutoff:3.500A) removed outlier: 3.658A pdb=" N ILE E 144 " --> pdb=" O VAL E 83 " (cutoff:3.500A) removed outlier: 6.226A pdb=" N ARG E 143 " --> pdb=" O ILE E 129 " (cutoff:3.500A) removed outlier: 4.872A pdb=" N TYR E 149 " --> pdb=" O ASN E 123 " (cutoff:3.500A) removed outlier: 6.996A pdb=" N ASN E 123 " --> pdb=" O TYR E 149 " (cutoff:3.500A) removed outlier: 6.297A pdb=" N THR E 111 " --> pdb=" O PHE E 124 " (cutoff:3.500A) removed outlier: 8.161A pdb=" N THR E 126 " --> pdb=" O THR E 111 " (cutoff:3.500A) Processing sheet with id=AB5, first strand: chain 'E' and resid 75 through 76 WARNING: can't find start of bonding for strands! previous: chain 'E' and resid 75 through 76 current: chain 'E' and resid 62 through 72 removed outlier: 3.550A pdb=" N VAL E 191 " --> pdb=" O GLY E 69 " (cutoff:3.500A) Processing sheet with id=AB6, first strand: chain 'E' and resid 92 through 93 Processing sheet with id=AB7, first strand: chain 'E' and resid 107 through 109 Processing sheet with id=AB8, first strand: chain 'F' and resid 75 through 76 WARNING: can't find start of bonding for strands! previous: chain 'F' and resid 75 through 76 current: chain 'F' and resid 62 through 72 removed outlier: 6.918A pdb=" N THR F 82 " --> pdb=" O VAL F 65 " (cutoff:3.500A) removed outlier: 4.495A pdb=" N ALA F 67 " --> pdb=" O ASN F 80 " (cutoff:3.500A) removed outlier: 6.621A pdb=" N ASN F 80 " --> pdb=" O ALA F 67 " (cutoff:3.500A) removed outlier: 4.451A pdb=" N GLY F 69 " --> pdb=" O TYR F 78 " (cutoff:3.500A) removed outlier: 6.197A pdb=" N TYR F 78 " --> pdb=" O GLY F 69 " (cutoff:3.500A) removed outlier: 6.358A pdb=" N ARG F 143 " --> pdb=" O ILE F 129 " (cutoff:3.500A) removed outlier: 4.944A pdb=" N TYR F 149 " --> pdb=" O ASN F 123 " (cutoff:3.500A) removed outlier: 7.031A pdb=" N ASN F 123 " --> pdb=" O TYR F 149 " (cutoff:3.500A) removed outlier: 7.799A pdb=" N PHE F 124 " --> pdb=" O THR F 109 " (cutoff:3.500A) removed outlier: 6.269A pdb=" N THR F 111 " --> pdb=" O PHE F 124 " (cutoff:3.500A) removed outlier: 8.198A pdb=" N THR F 126 " --> pdb=" O THR F 111 " (cutoff:3.500A) Processing sheet with id=AB9, first strand: chain 'F' and resid 75 through 76 WARNING: can't find start of bonding for strands! previous: chain 'F' and resid 75 through 76 current: chain 'F' and resid 62 through 72 Processing sheet with id=AC1, first strand: chain 'F' and resid 92 through 93 Processing sheet with id=AC2, first strand: chain 'G' and resid 125 through 130 removed outlier: 6.425A pdb=" N ARG G 143 " --> pdb=" O ILE G 129 " (cutoff:3.500A) removed outlier: 3.603A pdb=" N MET G 148 " --> pdb=" O VAL G 79 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N VAL G 79 " --> pdb=" O MET G 148 " (cutoff:3.500A) removed outlier: 3.734A pdb=" N TYR G 78 " --> pdb=" O ASN G 70 " (cutoff:3.500A) removed outlier: 3.608A pdb=" N SER G 66 " --> pdb=" O THR G 82 " (cutoff:3.500A) removed outlier: 6.707A pdb=" N ARG G 84 " --> pdb=" O ILE G 64 " (cutoff:3.500A) removed outlier: 5.413A pdb=" N ILE G 64 " --> pdb=" O ARG G 84 " (cutoff:3.500A) Processing sheet with id=AC3, first strand: chain 'G' and resid 92 through 93 Processing sheet with id=AC4, first strand: chain 'G' and resid 109 through 110 Processing sheet with id=AC5, first strand: chain 'H' and resid 62 through 64 Processing sheet with id=AC6, first strand: chain 'H' and resid 69 through 70 Processing sheet with id=AC7, first strand: chain 'H' and resid 78 through 80 removed outlier: 6.375A pdb=" N ARG H 143 " --> pdb=" O ILE H 129 " (cutoff:3.500A) removed outlier: 5.160A pdb=" N TYR H 149 " --> pdb=" O ASN H 123 " (cutoff:3.500A) removed outlier: 7.315A pdb=" N ASN H 123 " --> pdb=" O TYR H 149 " (cutoff:3.500A) removed outlier: 7.590A pdb=" N PHE H 124 " --> pdb=" O THR H 109 " (cutoff:3.500A) removed outlier: 6.529A pdb=" N THR H 111 " --> pdb=" O PHE H 124 " (cutoff:3.500A) removed outlier: 7.972A pdb=" N THR H 126 " --> pdb=" O THR H 111 " (cutoff:3.500A) Processing sheet with id=AC8, first strand: chain 'H' and resid 92 through 93 Processing sheet with id=AC9, first strand: chain 'I' and resid 75 through 76 WARNING: can't find start of bonding for strands! previous: chain 'I' and resid 75 through 76 current: chain 'I' and resid 62 through 72 removed outlier: 7.041A pdb=" N THR I 82 " --> pdb=" O VAL I 65 " (cutoff:3.500A) removed outlier: 4.608A pdb=" N ALA I 67 " --> pdb=" O ASN I 80 " (cutoff:3.500A) removed outlier: 6.921A pdb=" N ASN I 80 " --> pdb=" O ALA I 67 " (cutoff:3.500A) removed outlier: 4.409A pdb=" N GLY I 69 " --> pdb=" O TYR I 78 " (cutoff:3.500A) removed outlier: 6.343A pdb=" N TYR I 78 " --> pdb=" O GLY I 69 " (cutoff:3.500A) Processing sheet with id=AD1, first strand: chain 'I' and resid 75 through 76 WARNING: can't find start of bonding for strands! previous: chain 'I' and resid 75 through 76 current: chain 'I' and resid 62 through 72 Processing sheet with id=AD2, first strand: chain 'I' and resid 92 through 93 Processing sheet with id=AD3, first strand: chain 'I' and resid 107 through 110 removed outlier: 3.507A pdb=" N THR I 166 " --> pdb=" O GLN I 100 " (cutoff:3.500A) Processing sheet with id=AD4, first strand: chain 'J' and resid 75 through 76 WARNING: can't find start of bonding for strands! previous: chain 'J' and resid 75 through 76 current: chain 'J' and resid 63 through 72 removed outlier: 5.311A pdb=" N ILE J 64 " --> pdb=" O ARG J 84 " (cutoff:3.500A) removed outlier: 6.546A pdb=" N ARG J 84 " --> pdb=" O ILE J 64 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N SER J 66 " --> pdb=" O THR J 82 " (cutoff:3.500A) removed outlier: 3.742A pdb=" N ASN J 70 " --> pdb=" O TYR J 78 " (cutoff:3.500A) removed outlier: 4.316A pdb=" N TYR J 78 " --> pdb=" O ASN J 70 " (cutoff:3.500A) removed outlier: 6.144A pdb=" N ARG J 143 " --> pdb=" O ILE J 129 " (cutoff:3.500A) removed outlier: 4.827A pdb=" N TYR J 149 " --> pdb=" O ASN J 123 " (cutoff:3.500A) removed outlier: 6.975A pdb=" N ASN J 123 " --> pdb=" O TYR J 149 " (cutoff:3.500A) removed outlier: 7.887A pdb=" N PHE J 124 " --> pdb=" O THR J 109 " (cutoff:3.500A) removed outlier: 6.340A pdb=" N THR J 111 " --> pdb=" O PHE J 124 " (cutoff:3.500A) removed outlier: 7.984A pdb=" N THR J 126 " --> pdb=" O THR J 111 " (cutoff:3.500A) Processing sheet with id=AD5, first strand: chain 'J' and resid 75 through 76 WARNING: can't find start of bonding for strands! previous: chain 'J' and resid 75 through 76 current: chain 'J' and resid 63 through 72 Processing sheet with id=AD6, first strand: chain 'J' and resid 92 through 93 Processing sheet with id=AD7, first strand: chain 'K' and resid 62 through 66 removed outlier: 6.994A pdb=" N THR K 82 " --> pdb=" O VAL K 65 " (cutoff:3.500A) removed outlier: 6.390A pdb=" N ARG K 143 " --> pdb=" O ILE K 129 " (cutoff:3.500A) removed outlier: 5.030A pdb=" N TYR K 149 " --> pdb=" O ASN K 123 " (cutoff:3.500A) removed outlier: 7.114A pdb=" N ASN K 123 " --> pdb=" O TYR K 149 " (cutoff:3.500A) removed outlier: 7.592A pdb=" N PHE K 124 " --> pdb=" O THR K 109 " (cutoff:3.500A) removed outlier: 6.153A pdb=" N THR K 111 " --> pdb=" O PHE K 124 " (cutoff:3.500A) removed outlier: 7.818A pdb=" N THR K 126 " --> pdb=" O THR K 111 " (cutoff:3.500A) Processing sheet with id=AD8, first strand: chain 'K' and resid 75 through 76 WARNING: can't find start of bonding for strands! previous: chain 'K' and resid 75 through 76 current: chain 'K' and resid 69 through 72 Processing sheet with id=AD9, first strand: chain 'K' and resid 92 through 93 Processing sheet with id=AE1, first strand: chain 'L' and resid 75 through 76 WARNING: can't find start of bonding for strands! previous: chain 'L' and resid 75 through 76 current: chain 'L' and resid 62 through 72 removed outlier: 6.833A pdb=" N THR L 82 " --> pdb=" O VAL L 65 " (cutoff:3.500A) removed outlier: 4.651A pdb=" N ALA L 67 " --> pdb=" O ASN L 80 " (cutoff:3.500A) removed outlier: 6.974A pdb=" N ASN L 80 " --> pdb=" O ALA L 67 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N ILE L 144 " --> pdb=" O VAL L 83 " (cutoff:3.500A) removed outlier: 6.341A pdb=" N ARG L 143 " --> pdb=" O ILE L 129 " (cutoff:3.500A) removed outlier: 7.770A pdb=" N PHE L 124 " --> pdb=" O THR L 109 " (cutoff:3.500A) removed outlier: 6.345A pdb=" N THR L 111 " --> pdb=" O PHE L 124 " (cutoff:3.500A) removed outlier: 7.937A pdb=" N THR L 126 " --> pdb=" O THR L 111 " (cutoff:3.500A) Processing sheet with id=AE2, first strand: chain 'L' and resid 75 through 76 WARNING: can't find start of bonding for strands! previous: chain 'L' and resid 75 through 76 current: chain 'L' and resid 62 through 72 Processing sheet with id=AE3, first strand: chain 'L' and resid 92 through 93 Processing sheet with id=AE4, first strand: chain 'M' and resid 75 through 76 WARNING: can't find start of bonding for strands! previous: chain 'M' and resid 75 through 76 current: chain 'M' and resid 62 through 72 removed outlier: 5.171A pdb=" N ILE M 64 " --> pdb=" O ARG M 84 " (cutoff:3.500A) removed outlier: 6.666A pdb=" N ARG M 84 " --> pdb=" O ILE M 64 " (cutoff:3.500A) removed outlier: 3.800A pdb=" N SER M 66 " --> pdb=" O THR M 82 " (cutoff:3.500A) removed outlier: 3.835A pdb=" N TYR M 78 " --> pdb=" O ASN M 70 " (cutoff:3.500A) removed outlier: 6.337A pdb=" N ARG M 143 " --> pdb=" O ILE M 129 " (cutoff:3.500A) Processing sheet with id=AE5, first strand: chain 'M' and resid 75 through 76 WARNING: can't find start of bonding for strands! previous: chain 'M' and resid 75 through 76 current: chain 'M' and resid 62 through 72 Processing sheet with id=AE6, first strand: chain 'M' and resid 92 through 93 Processing sheet with id=AE7, first strand: chain 'M' and resid 107 through 110 Processing sheet with id=AE8, first strand: chain 'N' and resid 174 through 180 removed outlier: 3.669A pdb=" N THR N 166 " --> pdb=" O GLN N 100 " (cutoff:3.500A) removed outlier: 7.815A pdb=" N PHE N 124 " --> pdb=" O THR N 109 " (cutoff:3.500A) removed outlier: 6.407A pdb=" N THR N 111 " --> pdb=" O PHE N 124 " (cutoff:3.500A) removed outlier: 8.344A pdb=" N THR N 126 " --> pdb=" O THR N 111 " (cutoff:3.500A) removed outlier: 6.782A pdb=" N ASN N 123 " --> pdb=" O TYR N 149 " (cutoff:3.500A) removed outlier: 4.752A pdb=" N TYR N 149 " --> pdb=" O ASN N 123 " (cutoff:3.500A) removed outlier: 6.674A pdb=" N ARG N 143 " --> pdb=" O ILE N 129 " (cutoff:3.500A) removed outlier: 6.578A pdb=" N TYR N 78 " --> pdb=" O GLY N 69 " (cutoff:3.500A) removed outlier: 4.680A pdb=" N GLY N 69 " --> pdb=" O TYR N 78 " (cutoff:3.500A) removed outlier: 5.062A pdb=" N ASN N 80 " --> pdb=" O ALA N 67 " (cutoff:3.500A) removed outlier: 4.315A pdb=" N ALA N 67 " --> pdb=" O ASN N 80 " (cutoff:3.500A) removed outlier: 6.649A pdb=" N THR N 82 " --> pdb=" O VAL N 65 " (cutoff:3.500A) removed outlier: 3.606A pdb=" N GLY N 69 " --> pdb=" O VAL N 191 " (cutoff:3.500A) Processing sheet with id=AE9, first strand: chain 'N' and resid 92 through 93 Processing sheet with id=AF1, first strand: chain 'O' and resid 75 through 76 WARNING: can't find start of bonding for strands! previous: chain 'O' and resid 75 through 76 current: chain 'O' and resid 62 through 72 removed outlier: 7.076A pdb=" N THR O 82 " --> pdb=" O VAL O 65 " (cutoff:3.500A) removed outlier: 4.797A pdb=" N ALA O 67 " --> pdb=" O ASN O 80 " (cutoff:3.500A) removed outlier: 7.052A pdb=" N ASN O 80 " --> pdb=" O ALA O 67 " (cutoff:3.500A) removed outlier: 4.474A pdb=" N GLY O 69 " --> pdb=" O TYR O 78 " (cutoff:3.500A) removed outlier: 6.268A pdb=" N TYR O 78 " --> pdb=" O GLY O 69 " (cutoff:3.500A) removed outlier: 6.359A pdb=" N ARG O 143 " --> pdb=" O ILE O 129 " (cutoff:3.500A) removed outlier: 4.945A pdb=" N TYR O 149 " --> pdb=" O ASN O 123 " (cutoff:3.500A) removed outlier: 7.167A pdb=" N ASN O 123 " --> pdb=" O TYR O 149 " (cutoff:3.500A) removed outlier: 7.744A pdb=" N PHE O 124 " --> pdb=" O THR O 109 " (cutoff:3.500A) removed outlier: 6.102A pdb=" N THR O 111 " --> pdb=" O PHE O 124 " (cutoff:3.500A) removed outlier: 8.130A pdb=" N THR O 126 " --> pdb=" O THR O 111 " (cutoff:3.500A) Processing sheet with id=AF2, first strand: chain 'O' and resid 75 through 76 WARNING: can't find start of bonding for strands! previous: chain 'O' and resid 75 through 76 current: chain 'O' and resid 62 through 72 Processing sheet with id=AF3, first strand: chain 'O' and resid 92 through 93 Processing sheet with id=AF4, first strand: chain 'P' and resid 125 through 130 removed outlier: 6.278A pdb=" N ARG P 143 " --> pdb=" O ILE P 129 " (cutoff:3.500A) removed outlier: 6.502A pdb=" N TYR P 78 " --> pdb=" O GLY P 69 " (cutoff:3.500A) removed outlier: 4.438A pdb=" N GLY P 69 " --> pdb=" O TYR P 78 " (cutoff:3.500A) removed outlier: 6.582A pdb=" N ASN P 80 " --> pdb=" O ALA P 67 " (cutoff:3.500A) removed outlier: 4.543A pdb=" N ALA P 67 " --> pdb=" O ASN P 80 " (cutoff:3.500A) removed outlier: 6.762A pdb=" N THR P 82 " --> pdb=" O VAL P 65 " (cutoff:3.500A) Processing sheet with id=AF5, first strand: chain 'P' and resid 92 through 93 Processing sheet with id=AF6, first strand: chain 'P' and resid 107 through 110 removed outlier: 3.528A pdb=" N THR P 166 " --> pdb=" O GLN P 100 " (cutoff:3.500A) Processing sheet with id=AF7, first strand: chain 'Q' and resid 75 through 76 WARNING: can't find start of bonding for strands! previous: chain 'Q' and resid 75 through 76 current: chain 'Q' and resid 62 through 72 removed outlier: 6.748A pdb=" N THR Q 82 " --> pdb=" O VAL Q 65 " (cutoff:3.500A) removed outlier: 4.280A pdb=" N ALA Q 67 " --> pdb=" O ASN Q 80 " (cutoff:3.500A) removed outlier: 6.284A pdb=" N ASN Q 80 " --> pdb=" O ALA Q 67 " (cutoff:3.500A) removed outlier: 4.405A pdb=" N GLY Q 69 " --> pdb=" O TYR Q 78 " (cutoff:3.500A) removed outlier: 6.235A pdb=" N TYR Q 78 " --> pdb=" O GLY Q 69 " (cutoff:3.500A) removed outlier: 6.235A pdb=" N ARG Q 143 " --> pdb=" O ILE Q 129 " (cutoff:3.500A) Processing sheet with id=AF8, first strand: chain 'Q' and resid 75 through 76 WARNING: can't find start of bonding for strands! previous: chain 'Q' and resid 75 through 76 current: chain 'Q' and resid 62 through 72 Processing sheet with id=AF9, first strand: chain 'Q' and resid 92 through 93 Processing sheet with id=AG1, first strand: chain 'Q' and resid 107 through 110 Processing sheet with id=AG2, first strand: chain 'R' and resid 75 through 76 WARNING: can't find start of bonding for strands! previous: chain 'R' and resid 75 through 76 current: chain 'R' and resid 62 through 72 removed outlier: 5.263A pdb=" N ILE R 64 " --> pdb=" O ARG R 84 " (cutoff:3.500A) removed outlier: 6.558A pdb=" N ARG R 84 " --> pdb=" O ILE R 64 " (cutoff:3.500A) removed outlier: 3.624A pdb=" N SER R 66 " --> pdb=" O THR R 82 " (cutoff:3.500A) removed outlier: 3.630A pdb=" N ASN R 70 " --> pdb=" O TYR R 78 " (cutoff:3.500A) removed outlier: 4.293A pdb=" N TYR R 78 " --> pdb=" O ASN R 70 " (cutoff:3.500A) removed outlier: 6.446A pdb=" N ARG R 143 " --> pdb=" O ILE R 129 " (cutoff:3.500A) Processing sheet with id=AG3, first strand: chain 'R' and resid 75 through 76 WARNING: can't find start of bonding for strands! previous: chain 'R' and resid 75 through 76 current: chain 'R' and resid 62 through 72 Processing sheet with id=AG4, first strand: chain 'R' and resid 92 through 93 Processing sheet with id=AG5, first strand: chain 'R' and resid 107 through 110 Processing sheet with id=AG6, first strand: chain 'S' and resid 62 through 66 removed outlier: 6.895A pdb=" N THR S 82 " --> pdb=" O VAL S 65 " (cutoff:3.500A) WARNING: can't find start of bonding for strands! previous: chain 'S' and resid 75 through 85 current: chain 'S' and resid 69 through 72 Processing sheet with id=AG7, first strand: chain 'S' and resid 62 through 66 removed outlier: 6.895A pdb=" N THR S 82 " --> pdb=" O VAL S 65 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N ILE S 144 " --> pdb=" O VAL S 83 " (cutoff:3.500A) removed outlier: 6.270A pdb=" N ARG S 143 " --> pdb=" O ILE S 129 " (cutoff:3.500A) removed outlier: 5.172A pdb=" N TYR S 149 " --> pdb=" O ASN S 123 " (cutoff:3.500A) removed outlier: 7.417A pdb=" N ASN S 123 " --> pdb=" O TYR S 149 " (cutoff:3.500A) removed outlier: 7.692A pdb=" N PHE S 124 " --> pdb=" O THR S 109 " (cutoff:3.500A) removed outlier: 6.175A pdb=" N THR S 111 " --> pdb=" O PHE S 124 " (cutoff:3.500A) removed outlier: 7.992A pdb=" N THR S 126 " --> pdb=" O THR S 111 " (cutoff:3.500A) Processing sheet with id=AG8, first strand: chain 'S' and resid 92 through 93 removed outlier: 3.570A pdb=" N ILE S 92 " --> pdb=" O LEU S 137 " (cutoff:3.500A) Processing sheet with id=AG9, first strand: chain 'T' and resid 75 through 76 WARNING: can't find start of bonding for strands! previous: chain 'T' and resid 75 through 76 current: chain 'T' and resid 62 through 72 removed outlier: 7.045A pdb=" N THR T 82 " --> pdb=" O VAL T 65 " (cutoff:3.500A) removed outlier: 4.726A pdb=" N ALA T 67 " --> pdb=" O ASN T 80 " (cutoff:3.500A) removed outlier: 6.964A pdb=" N ASN T 80 " --> pdb=" O ALA T 67 " (cutoff:3.500A) removed outlier: 4.369A pdb=" N GLY T 69 " --> pdb=" O TYR T 78 " (cutoff:3.500A) removed outlier: 6.463A pdb=" N TYR T 78 " --> pdb=" O GLY T 69 " (cutoff:3.500A) removed outlier: 5.080A pdb=" N TYR T 149 " --> pdb=" O ASN T 123 " (cutoff:3.500A) removed outlier: 7.112A pdb=" N ASN T 123 " --> pdb=" O TYR T 149 " (cutoff:3.500A) removed outlier: 7.513A pdb=" N PHE T 124 " --> pdb=" O THR T 109 " (cutoff:3.500A) removed outlier: 5.993A pdb=" N THR T 111 " --> pdb=" O PHE T 124 " (cutoff:3.500A) removed outlier: 7.900A pdb=" N THR T 126 " --> pdb=" O THR T 111 " (cutoff:3.500A) Processing sheet with id=AH1, first strand: chain 'T' and resid 75 through 76 WARNING: can't find start of bonding for strands! previous: chain 'T' and resid 75 through 76 current: chain 'T' and resid 62 through 72 Processing sheet with id=AH2, first strand: chain 'T' and resid 92 through 93 Processing sheet with id=AH3, first strand: chain 'U' and resid 75 through 76 WARNING: can't find start of bonding for strands! previous: chain 'U' and resid 75 through 76 current: chain 'U' and resid 62 through 72 removed outlier: 5.329A pdb=" N ILE U 64 " --> pdb=" O ARG U 84 " (cutoff:3.500A) removed outlier: 6.703A pdb=" N ARG U 84 " --> pdb=" O ILE U 64 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N ASN U 70 " --> pdb=" O TYR U 78 " (cutoff:3.500A) removed outlier: 4.214A pdb=" N TYR U 78 " --> pdb=" O ASN U 70 " (cutoff:3.500A) removed outlier: 6.431A pdb=" N ARG U 143 " --> pdb=" O ILE U 129 " (cutoff:3.500A) Processing sheet with id=AH4, first strand: chain 'U' and resid 75 through 76 WARNING: can't find start of bonding for strands! previous: chain 'U' and resid 75 through 76 current: chain 'U' and resid 62 through 72 removed outlier: 3.814A pdb=" N GLY U 69 " --> pdb=" O VAL U 191 " (cutoff:3.500A) Processing sheet with id=AH5, first strand: chain 'U' and resid 92 through 93 Processing sheet with id=AH6, first strand: chain 'U' and resid 107 through 110 Processing sheet with id=AH7, first strand: chain 'V' and resid 75 through 76 WARNING: can't find start of bonding for strands! previous: chain 'V' and resid 75 through 76 current: chain 'V' and resid 62 through 72 removed outlier: 6.802A pdb=" N THR V 82 " --> pdb=" O VAL V 65 " (cutoff:3.500A) removed outlier: 4.621A pdb=" N ALA V 67 " --> pdb=" O ASN V 80 " (cutoff:3.500A) removed outlier: 6.958A pdb=" N ASN V 80 " --> pdb=" O ALA V 67 " (cutoff:3.500A) removed outlier: 4.451A pdb=" N GLY V 69 " --> pdb=" O TYR V 78 " (cutoff:3.500A) removed outlier: 6.265A pdb=" N TYR V 78 " --> pdb=" O GLY V 69 " (cutoff:3.500A) removed outlier: 6.399A pdb=" N ARG V 143 " --> pdb=" O ILE V 129 " (cutoff:3.500A) Processing sheet with id=AH8, first strand: chain 'V' and resid 75 through 76 WARNING: can't find start of bonding for strands! previous: chain 'V' and resid 75 through 76 current: chain 'V' and resid 62 through 72 Processing sheet with id=AH9, first strand: chain 'V' and resid 92 through 93 Processing sheet with id=AI1, first strand: chain 'V' and resid 107 through 110 removed outlier: 3.501A pdb=" N THR V 166 " --> pdb=" O GLN V 100 " (cutoff:3.500A) Processing sheet with id=AI2, first strand: chain 'W' and resid 75 through 76 WARNING: can't find start of bonding for strands! previous: chain 'W' and resid 75 through 76 current: chain 'W' and resid 62 through 72 removed outlier: 5.449A pdb=" N ILE W 64 " --> pdb=" O ARG W 84 " (cutoff:3.500A) removed outlier: 6.753A pdb=" N ARG W 84 " --> pdb=" O ILE W 64 " (cutoff:3.500A) removed outlier: 3.703A pdb=" N SER W 66 " --> pdb=" O THR W 82 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N ASN W 70 " --> pdb=" O TYR W 78 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N TYR W 78 " --> pdb=" O ASN W 70 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N ILE W 144 " --> pdb=" O VAL W 83 " (cutoff:3.500A) removed outlier: 6.515A pdb=" N ARG W 143 " --> pdb=" O ILE W 129 " (cutoff:3.500A) removed outlier: 5.147A pdb=" N TYR W 149 " --> pdb=" O ASN W 123 " (cutoff:3.500A) removed outlier: 7.445A pdb=" N ASN W 123 " --> pdb=" O TYR W 149 " (cutoff:3.500A) removed outlier: 7.829A pdb=" N PHE W 124 " --> pdb=" O THR W 109 " (cutoff:3.500A) removed outlier: 6.289A pdb=" N THR W 111 " --> pdb=" O PHE W 124 " (cutoff:3.500A) removed outlier: 7.976A pdb=" N THR W 126 " --> pdb=" O THR W 111 " (cutoff:3.500A) Processing sheet with id=AI3, first strand: chain 'W' and resid 75 through 76 WARNING: can't find start of bonding for strands! previous: chain 'W' and resid 75 through 76 current: chain 'W' and resid 62 through 72 Processing sheet with id=AI4, first strand: chain 'W' and resid 92 through 93 Processing sheet with id=AI5, first strand: chain 'X' and resid 175 through 180 removed outlier: 7.681A pdb=" N PHE X 124 " --> pdb=" O THR X 109 " (cutoff:3.500A) removed outlier: 6.389A pdb=" N THR X 111 " --> pdb=" O PHE X 124 " (cutoff:3.500A) removed outlier: 8.214A pdb=" N THR X 126 " --> pdb=" O THR X 111 " (cutoff:3.500A) removed outlier: 7.167A pdb=" N ASN X 123 " --> pdb=" O TYR X 149 " (cutoff:3.500A) removed outlier: 4.954A pdb=" N TYR X 149 " --> pdb=" O ASN X 123 " (cutoff:3.500A) removed outlier: 6.286A pdb=" N ARG X 143 " --> pdb=" O ILE X 129 " (cutoff:3.500A) removed outlier: 3.969A pdb=" N TYR X 78 " --> pdb=" O ASN X 70 " (cutoff:3.500A) removed outlier: 3.755A pdb=" N SER X 66 " --> pdb=" O THR X 82 " (cutoff:3.500A) removed outlier: 6.762A pdb=" N ARG X 84 " --> pdb=" O ILE X 64 " (cutoff:3.500A) removed outlier: 5.298A pdb=" N ILE X 64 " --> pdb=" O ARG X 84 " (cutoff:3.500A) Processing sheet with id=AI6, first strand: chain 'X' and resid 92 through 93 Processing sheet with id=AI7, first strand: chain 'Y' and resid 75 through 76 WARNING: can't find start of bonding for strands! previous: chain 'Y' and resid 75 through 76 current: chain 'Y' and resid 62 through 72 removed outlier: 6.880A pdb=" N THR Y 82 " --> pdb=" O VAL Y 65 " (cutoff:3.500A) removed outlier: 4.502A pdb=" N ALA Y 67 " --> pdb=" O ASN Y 80 " (cutoff:3.500A) removed outlier: 6.774A pdb=" N ASN Y 80 " --> pdb=" O ALA Y 67 " (cutoff:3.500A) removed outlier: 4.371A pdb=" N GLY Y 69 " --> pdb=" O TYR Y 78 " (cutoff:3.500A) removed outlier: 6.334A pdb=" N TYR Y 78 " --> pdb=" O GLY Y 69 " (cutoff:3.500A) removed outlier: 6.181A pdb=" N ARG Y 143 " --> pdb=" O ILE Y 129 " (cutoff:3.500A) Processing sheet with id=AI8, first strand: chain 'Y' and resid 75 through 76 WARNING: can't find start of bonding for strands! previous: chain 'Y' and resid 75 through 76 current: chain 'Y' and resid 62 through 72 Processing sheet with id=AI9, first strand: chain 'Y' and resid 92 through 93 Processing sheet with id=AJ1, first strand: chain 'Y' and resid 107 through 110 1854 hydrogen bonds defined for protein. 5367 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 0 hydrogen bonds 0 hydrogen bond angles 0 basepair planarities 0 basepair parallelities 0 stacking parallelities Total time for adding SS restraints: 13.47 Time building geometry restraints manager: 11.10 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.22 - 1.34: 10383 1.34 - 1.46: 5739 1.46 - 1.58: 16679 1.58 - 1.70: 0 1.70 - 1.81: 98 Bond restraints: 32899 Sorted by residual: bond pdb=" C6 BDP r 2 " pdb=" O6A BDP r 2 " ideal model delta sigma weight residual 1.261 1.419 -0.158 2.00e-02 2.50e+03 6.25e+01 bond pdb=" C6 BDP t 2 " pdb=" O6A BDP t 2 " ideal model delta sigma weight residual 1.261 1.419 -0.158 2.00e-02 2.50e+03 6.25e+01 bond pdb=" C6 BDP p 2 " pdb=" O6A BDP p 2 " ideal model delta sigma weight residual 1.261 1.419 -0.158 2.00e-02 2.50e+03 6.25e+01 bond pdb=" C6 BDPFA 2 " pdb=" O6A BDPFA 2 " ideal model delta sigma weight residual 1.261 1.419 -0.158 2.00e-02 2.50e+03 6.24e+01 bond pdb=" C6 BDPBA 2 " pdb=" O6A BDPBA 2 " ideal model delta sigma weight residual 1.261 1.419 -0.158 2.00e-02 2.50e+03 6.24e+01 ... (remaining 32894 not shown) Histogram of bond angle deviations from ideal: 0.00 - 2.31: 43914 2.31 - 4.62: 675 4.62 - 6.93: 35 6.93 - 9.24: 56 9.24 - 11.55: 55 Bond angle restraints: 44735 Sorted by residual: angle pdb=" O6A BDP n 2 " pdb=" C6 BDP n 2 " pdb=" O6B BDP n 2 " ideal model delta sigma weight residual 127.00 115.45 11.55 3.00e+00 1.11e-01 1.48e+01 angle pdb=" O6A BDP 1 2 " pdb=" C6 BDP 1 2 " pdb=" O6B BDP 1 2 " ideal model delta sigma weight residual 127.00 115.52 11.48 3.00e+00 1.11e-01 1.46e+01 angle pdb=" O6A BDPFA 2 " pdb=" C6 BDPFA 2 " pdb=" O6B BDPFA 2 " ideal model delta sigma weight residual 127.00 115.58 11.42 3.00e+00 1.11e-01 1.45e+01 angle pdb=" O6A BDP r 2 " pdb=" C6 BDP r 2 " pdb=" O6B BDP r 2 " ideal model delta sigma weight residual 127.00 115.58 11.42 3.00e+00 1.11e-01 1.45e+01 angle pdb=" O6A BDP m 2 " pdb=" C6 BDP m 2 " pdb=" O6B BDP m 2 " ideal model delta sigma weight residual 127.00 115.59 11.41 3.00e+00 1.11e-01 1.45e+01 ... (remaining 44730 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.95: 18904 17.95 - 35.91: 1629 35.91 - 53.86: 484 53.86 - 71.81: 130 71.81 - 89.77: 116 Dihedral angle restraints: 21263 sinusoidal: 8445 harmonic: 12818 Sorted by residual: dihedral pdb=" CA ASN S 70 " pdb=" C ASN S 70 " pdb=" N VAL S 71 " pdb=" CA VAL S 71 " ideal model delta harmonic sigma weight residual -180.00 -159.23 -20.77 0 5.00e+00 4.00e-02 1.73e+01 dihedral pdb=" CA ASN B 123 " pdb=" CB ASN B 123 " pdb=" CG ASN B 123 " pdb=" OD1 ASN B 123 " ideal model delta sinusoidal sigma weight residual -90.00 -164.65 74.65 2 2.00e+01 2.50e-03 1.12e+01 dihedral pdb=" CA ASN A 63 " pdb=" CB ASN A 63 " pdb=" CG ASN A 63 " pdb=" OD1 ASN A 63 " ideal model delta sinusoidal sigma weight residual 120.00 -166.32 -73.68 2 2.00e+01 2.50e-03 1.11e+01 ... (remaining 21260 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.043: 4612 0.043 - 0.087: 961 0.087 - 0.130: 417 0.130 - 0.174: 58 0.174 - 0.217: 8 Chirality restraints: 6056 Sorted by residual: chirality pdb=" C1 BDP 8 2 " pdb=" O4 BGC 8 1 " pdb=" C2 BDP 8 2 " pdb=" O5 BDP 8 2 " both_signs ideal model delta sigma weight residual False -2.40 -2.21 -0.19 2.00e-02 2.50e+03 9.40e+01 chirality pdb=" C1 BDPDA 2 " pdb=" O4 BGCDA 1 " pdb=" C2 BDPDA 2 " pdb=" O5 BDPDA 2 " both_signs ideal model delta sigma weight residual False -2.40 -2.21 -0.19 2.00e-02 2.50e+03 8.61e+01 chirality pdb=" C1 BDP r 2 " pdb=" O4 BGC r 1 " pdb=" C2 BDP r 2 " pdb=" O5 BDP r 2 " both_signs ideal model delta sigma weight residual False -2.40 -2.22 -0.18 2.00e-02 2.50e+03 8.30e+01 ... (remaining 6053 not shown) Planarity restraints: 5580 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C5 BDP m 2 " 0.087 2.00e-02 2.50e+03 1.74e-01 3.01e+02 pdb=" C6 BDP m 2 " -0.300 2.00e-02 2.50e+03 pdb=" O6A BDP m 2 " 0.101 2.00e-02 2.50e+03 pdb=" O6B BDP m 2 " 0.112 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C5 BDP s 2 " 0.087 2.00e-02 2.50e+03 1.73e-01 3.01e+02 pdb=" C6 BDP s 2 " -0.300 2.00e-02 2.50e+03 pdb=" O6A BDP s 2 " 0.101 2.00e-02 2.50e+03 pdb=" O6B BDP s 2 " 0.112 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C5 BDP b 2 " -0.087 2.00e-02 2.50e+03 1.73e-01 3.01e+02 pdb=" C6 BDP b 2 " 0.300 2.00e-02 2.50e+03 pdb=" O6A BDP b 2 " -0.101 2.00e-02 2.50e+03 pdb=" O6B BDP b 2 " -0.112 2.00e-02 2.50e+03 ... (remaining 5577 not shown) Histogram of nonbonded interaction distances: 2.19 - 2.73: 2147 2.73 - 3.27: 32158 3.27 - 3.81: 52962 3.81 - 4.36: 63671 4.36 - 4.90: 114880 Nonbonded interactions: 265818 Sorted by model distance: nonbonded pdb=" O GLN O 44 " pdb=" OG SER O 48 " model vdw 2.187 3.040 nonbonded pdb=" O GLN N 44 " pdb=" OG SER N 48 " model vdw 2.194 3.040 nonbonded pdb=" O SER N 55 " pdb=" OG SER N 59 " model vdw 2.197 3.040 nonbonded pdb=" O GLY X 51 " pdb=" OG SER X 55 " model vdw 2.197 3.040 nonbonded pdb=" O GLY Y 51 " pdb=" OG SER Y 55 " model vdw 2.204 3.040 ... (remaining 265813 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: 0.01 Found NCS groups: ncs_group { reference = chain '0' selection = chain '1' selection = chain '2' selection = chain '3' selection = chain '4' selection = chain '5' selection = chain '6' selection = chain '7' selection = chain '8' selection = chain '9' selection = chain 'AA' selection = chain 'BA' selection = chain 'CA' selection = chain 'DA' selection = chain 'EA' selection = chain 'FA' selection = chain 'GA' selection = chain 'HA' selection = chain 'IA' selection = chain 'JA' selection = chain 'KA' selection = chain 'LA' selection = chain 'MA' 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 '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' } ncs_group { reference = (chain 'A' and (resid 13 through 69 or (resid 70 and (name N or name CA or name \ C or name O or name CB )) or resid 71 or resid 72 through 94 or resid 95 through \ 105 or resid 106 through 112 or resid 113 through 131 or resid 132 through 150 \ or resid 151 through 191 or resid 192 through 193)) selection = (chain 'B' and (resid 13 through 24 or (resid 25 and (name N or name CA or name \ C or name O or name CB )) or resid 26 through 69 or (resid 70 and (name N or nam \ e CA or name C or name O or name CB )) or resid 71 or resid 72 through 94 or res \ id 95 through 105 or resid 106 through 112 or resid 113 through 120 or resid 122 \ through 131 or resid 132 through 150 or resid 151 through 191 or resid 192 thro \ ugh 193)) selection = (chain 'C' and (resid 13 through 24 or (resid 25 and (name N or name CA or name \ C or name O or name CB )) or resid 26 through 69 or (resid 70 and (name N or nam \ e CA or name C or name O or name CB )) or resid 71 or resid 72 through 94 or res \ id 95 through 105 or resid 106 through 112 or resid 113 through 131 or resid 132 \ through 150 or resid 151 through 191 or resid 192 through 193)) selection = (chain 'D' and (resid 13 through 24 or (resid 25 and (name N or name CA or name \ C or name O or name CB )) or resid 26 through 69 or (resid 70 and (name N or nam \ e CA or name C or name O or name CB )) or resid 71 or resid 72 through 94 or res \ id 95 through 105 or resid 106 through 112 or resid 113 through 131 or resid 132 \ through 150 or resid 151 through 191 or resid 192 through 193)) selection = (chain 'E' and (resid 13 through 24 or (resid 25 and (name N or name CA or name \ C or name O or name CB )) or resid 26 through 69 or (resid 70 and (name N or nam \ e CA or name C or name O or name CB )) or resid 71 or resid 72 through 94 or res \ id 95 through 105 or resid 106 through 112 or resid 113 through 120 or resid 122 \ through 131 or resid 132 through 150 or resid 151 through 191 or resid 192 thro \ ugh 193)) selection = (chain 'F' and (resid 13 through 24 or (resid 25 and (name N or name CA or name \ C or name O or name CB )) or resid 26 through 69 or (resid 70 and (name N or nam \ e CA or name C or name O or name CB )) or resid 71 or resid 72 through 94 or res \ id 95 through 105 or resid 106 through 112 or resid 113 through 131 or resid 132 \ through 150 or resid 151 through 191 or resid 192 through 193)) selection = (chain 'G' and (resid 13 through 24 or (resid 25 and (name N or name CA or name \ C or name O or name CB )) or resid 26 through 69 or (resid 70 and (name N or nam \ e CA or name C or name O or name CB )) or resid 71 or resid 72 through 94 or res \ id 95 through 105 or resid 106 through 112 or resid 113 through 131 or resid 132 \ through 150 or resid 151 through 191 or resid 192 through 193)) selection = (chain 'H' and (resid 13 through 24 or (resid 25 and (name N or name CA or name \ C or name O or name CB )) or resid 26 through 69 or (resid 70 and (name N or nam \ e CA or name C or name O or name CB )) or resid 71 or resid 72 through 94 or res \ id 95 through 105 or resid 106 through 112 or resid 113 through 120 or resid 122 \ through 131 or resid 132 through 150 or resid 151 through 191 or resid 192 thro \ ugh 193)) selection = (chain 'I' and (resid 13 through 24 or (resid 25 and (name N or name CA or name \ C or name O or name CB )) or resid 26 through 69 or (resid 70 and (name N or nam \ e CA or name C or name O or name CB )) or resid 71 or resid 72 through 94 or res \ id 95 through 105 or resid 106 through 112 or resid 113 through 131 or resid 132 \ through 150 or resid 151 through 191 or resid 192 through 193)) selection = (chain 'J' and (resid 13 through 24 or (resid 25 and (name N or name CA or name \ C or name O or name CB )) or resid 26 through 69 or (resid 70 and (name N or nam \ e CA or name C or name O or name CB )) or resid 71 or resid 72 through 94 or res \ id 95 through 105 or resid 106 through 112 or resid 113 through 131 or resid 132 \ through 150 or resid 151 through 191 or resid 192 through 193)) selection = (chain 'K' and (resid 13 through 24 or (resid 25 and (name N or name CA or name \ C or name O or name CB )) or resid 26 through 69 or (resid 70 and (name N or nam \ e CA or name C or name O or name CB )) or resid 71 or resid 72 through 94 or res \ id 95 through 105 or resid 106 through 112 or resid 113 through 131 or resid 132 \ through 150 or resid 151 through 191 or resid 192 through 193)) selection = (chain 'L' and (resid 13 through 24 or (resid 25 and (name N or name CA or name \ C or name O or name CB )) or resid 26 through 69 or (resid 70 and (name N or nam \ e CA or name C or name O or name CB )) or resid 71 or resid 72 through 94 or res \ id 95 through 105 or resid 106 through 112 or resid 113 through 131 or resid 132 \ through 150 or resid 151 through 191 or resid 192 through 193)) selection = (chain 'M' and (resid 13 through 24 or (resid 25 and (name N or name CA or name \ C or name O or name CB )) or resid 26 through 69 or (resid 70 and (name N or nam \ e CA or name C or name O or name CB )) or resid 71 or resid 72 through 94 or res \ id 95 through 105 or resid 106 through 112 or resid 113 through 131 or resid 132 \ through 150 or resid 151 through 191 or resid 192 through 193)) selection = (chain 'N' and (resid 13 through 24 or (resid 25 and (name N or name CA or name \ C or name O or name CB )) or resid 26 through 69 or (resid 70 and (name N or nam \ e CA or name C or name O or name CB )) or resid 71 or resid 72 through 94 or res \ id 95 through 105 or resid 106 through 112 or resid 113 through 131 or resid 132 \ through 150 or resid 151 through 191 or resid 192 through 193)) selection = (chain 'O' and (resid 13 through 24 or (resid 25 and (name N or name CA or name \ C or name O or name CB )) or resid 26 through 69 or (resid 70 and (name N or nam \ e CA or name C or name O or name CB )) or resid 71 or resid 72 through 94 or res \ id 95 through 105 or resid 106 through 112 or resid 113 through 131 or resid 132 \ through 150 or resid 151 through 191 or resid 192 through 193)) selection = (chain 'P' and (resid 13 through 24 or (resid 25 and (name N or name CA or name \ C or name O or name CB )) or resid 26 through 69 or (resid 70 and (name N or nam \ e CA or name C or name O or name CB )) or resid 71 or resid 72 through 94 or res \ id 95 through 105 or resid 106 through 112 or resid 113 through 131 or resid 132 \ through 150 or resid 151 through 191 or resid 192 through 193)) selection = (chain 'Q' and (resid 13 through 24 or (resid 25 and (name N or name CA or name \ C or name O or name CB )) or resid 26 through 69 or (resid 70 and (name N or nam \ e CA or name C or name O or name CB )) or resid 71 or resid 72 through 94 or res \ id 95 through 105 or resid 106 through 112 or resid 113 through 131 or resid 132 \ through 150 or resid 151 through 191 or resid 192 through 193)) selection = (chain 'R' and (resid 13 through 24 or (resid 25 and (name N or name CA or name \ C or name O or name CB )) or resid 26 through 69 or (resid 70 and (name N or nam \ e CA or name C or name O or name CB )) or resid 71 or resid 72 through 94 or res \ id 95 through 105 or resid 106 through 112 or resid 113 through 131 or resid 132 \ through 150 or resid 151 through 191 or resid 192 through 193)) selection = (chain 'S' and (resid 13 through 24 or (resid 25 and (name N or name CA or name \ C or name O or name CB )) or resid 26 through 69 or (resid 70 and (name N or nam \ e CA or name C or name O or name CB )) or resid 71 or resid 72 through 94 or res \ id 95 through 105 or resid 106 through 112 or resid 113 through 131 or resid 132 \ through 150 or resid 151 through 191 or resid 192 through 193)) selection = (chain 'T' and (resid 13 through 24 or (resid 25 and (name N or name CA or name \ C or name O or name CB )) or resid 26 through 71 or resid 72 through 94 or resid \ 95 through 105 or resid 106 through 112 or resid 113 through 131 or resid 132 t \ hrough 150 or resid 151 through 191 or resid 192 through 193)) selection = (chain 'U' and (resid 13 through 24 or (resid 25 and (name N or name CA or name \ C or name O or name CB )) or resid 26 through 69 or (resid 70 and (name N or nam \ e CA or name C or name O or name CB )) or resid 71 or resid 72 through 94 or res \ id 95 through 105 or resid 106 through 112 or resid 113 through 131 or resid 132 \ through 150 or resid 151 through 191 or resid 192 through 193)) selection = (chain 'V' and (resid 13 through 24 or (resid 25 and (name N or name CA or name \ C or name O or name CB )) or resid 26 through 69 or (resid 70 and (name N or nam \ e CA or name C or name O or name CB )) or resid 71 or resid 72 through 94 or res \ id 95 through 105 or resid 106 through 112 or resid 113 through 120 or resid 122 \ through 131 or resid 132 through 150 or resid 151 through 191 or resid 192 thro \ ugh 193)) selection = (chain 'W' and (resid 13 through 24 or (resid 25 and (name N or name CA or name \ C or name O or name CB )) or resid 26 through 69 or (resid 70 and (name N or nam \ e CA or name C or name O or name CB )) or resid 71 or resid 72 through 94 or res \ id 95 through 105 or resid 106 through 112 or resid 113 through 120 or resid 122 \ through 131 or resid 132 through 150 or resid 151 through 191 or resid 192 thro \ ugh 193)) selection = (chain 'X' and (resid 13 through 24 or (resid 25 and (name N or name CA or name \ C or name O or name CB )) or resid 26 through 69 or (resid 70 and (name N or nam \ e CA or name C or name O or name CB )) or resid 71 or resid 72 through 94 or res \ id 95 through 105 or resid 106 through 112 or resid 113 through 120 or resid 122 \ through 131 or resid 132 through 150 or resid 151 through 191 or resid 192 thro \ ugh 193)) selection = (chain 'Y' and (resid 13 through 24 or (resid 25 and (name N or name CA or name \ C or name O or name CB )) or resid 26 through 69 or (resid 70 and (name N or nam \ e CA or name C or name O or name CB )) or resid 71 or resid 72 through 94 or res \ id 95 through 105 or resid 106 through 112 or resid 113 through 131 or resid 132 \ through 150 or resid 151 through 191 or resid 192 through 193)) } 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: 4.030 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.020 Extract box with map and model: 1.230 Check model and map are aligned: 0.220 Set scattering table: 0.290 Process input model: 75.130 Find NCS groups from input model: 3.760 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: 0.000 Load rotamer database and sin/cos tables:2.820 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 87.980 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8226 moved from start: 0.0000 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.008 0.158 33175 Z= 0.393 Angle : 0.908 15.125 45410 Z= 0.360 Chirality : 0.044 0.217 6056 Planarity : 0.017 0.174 5405 Dihedral : 16.108 89.765 12476 Min Nonbonded Distance : 2.187 Molprobity Statistics. All-atom Clashscore : 7.73 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.30 % Favored : 98.70 % Rotamer: Outliers : 0.36 % Allowed : 25.22 % Favored : 74.42 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.01 (0.14), residues: 3300 helix: 2.28 (0.14), residues: 1150 sheet: -1.37 (0.30), residues: 300 loop : -1.30 (0.13), residues: 1850 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.001 TRP Y 101 PHE 0.017 0.001 PHE F 124 TYR 0.023 0.001 TYR I 112 ARG 0.014 0.001 ARG I 61 Details of bonding type rmsd link_TRANS : bond 0.00106 ( 175) link_TRANS : angle 0.34815 ( 525) link_BETA1-4 : bond 0.04451 ( 50) link_BETA1-4 : angle 7.85152 ( 150) hydrogen bonds : bond 0.24581 ( 1851) hydrogen bonds : angle 8.63702 ( 5367) covalent geometry : bond 0.00778 (32899) covalent geometry : angle 0.79245 (44735) Misc. bond : bond 0.00166 ( 51) *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6600 Ramachandran restraints generated. 3300 Oldfield, 0 Emsley, 3300 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6600 Ramachandran restraints generated. 3300 Oldfield, 0 Emsley, 3300 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 650 residues out of total 3075 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 11 poor density : 639 time to evaluate : 3.260 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 44 GLN cc_start: 0.8317 (tt0) cc_final: 0.8076 (tt0) REVERT: C 25 MET cc_start: 0.8436 (mtt) cc_final: 0.8093 (mtt) REVERT: H 55 SER cc_start: 0.9140 (t) cc_final: 0.8853 (m) REVERT: K 78 TYR cc_start: 0.8511 (m-80) cc_final: 0.7440 (m-80) REVERT: L 78 TYR cc_start: 0.8570 (m-80) cc_final: 0.8096 (m-80) REVERT: N 122 GLU cc_start: 0.7695 (mm-30) cc_final: 0.7336 (tp30) REVERT: O 108 THR cc_start: 0.8811 (p) cc_final: 0.8498 (t) REVERT: Q 142 ASP cc_start: 0.8188 (m-30) cc_final: 0.7777 (m-30) REVERT: R 96 LYS cc_start: 0.8722 (mtpp) cc_final: 0.8454 (mtmt) REVERT: S 63 ASN cc_start: 0.8059 (m-40) cc_final: 0.7854 (m-40) REVERT: T 129 ILE cc_start: 0.8751 (mm) cc_final: 0.8451 (mt) REVERT: V 53 GLU cc_start: 0.7206 (mt-10) cc_final: 0.6999 (mt-10) outliers start: 11 outliers final: 4 residues processed: 647 average time/residue: 0.4137 time to fit residues: 441.1273 Evaluate side-chains 576 residues out of total 3075 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 4 poor density : 572 time to evaluate : 3.226 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 145 LYS Chi-restraints excluded: chain I residue 97 SER Chi-restraints excluded: chain K residue 59 SER Chi-restraints excluded: chain L residue 59 SER Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 300 random chunks: chunk 253 optimal weight: 1.9990 chunk 227 optimal weight: 7.9990 chunk 126 optimal weight: 5.9990 chunk 77 optimal weight: 4.9990 chunk 153 optimal weight: 2.9990 chunk 121 optimal weight: 0.5980 chunk 235 optimal weight: 4.9990 chunk 90 optimal weight: 0.5980 chunk 142 optimal weight: 3.9990 chunk 175 optimal weight: 1.9990 chunk 272 optimal weight: 6.9990 overall best weight: 1.6386 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 38 ASN A 63 ASN B 13 GLN C 63 ASN D 13 GLN E 13 GLN E 60 ASN F 13 GLN F 60 ASN G 13 GLN G 63 ASN H 44 GLN ** K 13 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 63 ASN L 13 GLN N 13 GLN O 13 GLN ** O 60 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 63 ASN P 63 ASN R 63 ASN S 13 GLN S 38 ASN S 60 ASN T 63 ASN ** W 13 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** X 63 ASN Total number of N/Q/H flips: 24 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3810 r_free = 0.3810 target = 0.139556 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 46)----------------| | r_work = 0.3472 r_free = 0.3472 target = 0.113636 restraints weight = 45360.868| |-----------------------------------------------------------------------------| r_work (start): 0.3499 rms_B_bonded: 2.68 r_work: 0.3389 rms_B_bonded: 2.98 restraints_weight: 0.5000 r_work: 0.3251 rms_B_bonded: 4.99 restraints_weight: 0.2500 r_work (final): 0.3251 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8404 moved from start: 0.1578 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.057 33175 Z= 0.190 Angle : 0.631 11.664 45410 Z= 0.321 Chirality : 0.042 0.190 6056 Planarity : 0.004 0.046 5405 Dihedral : 13.471 89.500 6488 Min Nonbonded Distance : 2.130 Molprobity Statistics. All-atom Clashscore : 6.60 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.24 % Favored : 98.76 % Rotamer: Outliers : 4.23 % Allowed : 20.27 % Favored : 75.50 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.55 (0.14), residues: 3300 helix: 3.15 (0.13), residues: 1150 sheet: -1.46 (0.29), residues: 300 loop : -1.22 (0.13), residues: 1850 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.020 0.002 TRP A 101 PHE 0.016 0.002 PHE S 22 TYR 0.021 0.001 TYR U 112 ARG 0.008 0.001 ARG T 61 Details of bonding type rmsd link_TRANS : bond 0.00154 ( 175) link_TRANS : angle 0.34912 ( 525) link_BETA1-4 : bond 0.00380 ( 50) link_BETA1-4 : angle 2.08995 ( 150) hydrogen bonds : bond 0.06082 ( 1851) hydrogen bonds : angle 5.83743 ( 5367) covalent geometry : bond 0.00432 (32899) covalent geometry : angle 0.62347 (44735) Misc. bond : bond 0.00139 ( 51) *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6600 Ramachandran restraints generated. 3300 Oldfield, 0 Emsley, 3300 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6600 Ramachandran restraints generated. 3300 Oldfield, 0 Emsley, 3300 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 763 residues out of total 3075 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 130 poor density : 633 time to evaluate : 3.317 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 25 MET cc_start: 0.8844 (mtt) cc_final: 0.8434 (mtm) REVERT: B 111 THR cc_start: 0.7997 (OUTLIER) cc_final: 0.7765 (t) REVERT: B 162 GLU cc_start: 0.7141 (OUTLIER) cc_final: 0.6423 (mm-30) REVERT: C 78 TYR cc_start: 0.8875 (m-80) cc_final: 0.8606 (m-80) REVERT: F 16 ILE cc_start: 0.8246 (OUTLIER) cc_final: 0.7614 (mm) REVERT: F 100 GLN cc_start: 0.8941 (OUTLIER) cc_final: 0.8348 (tt0) REVERT: G 149 TYR cc_start: 0.8002 (t80) cc_final: 0.7613 (t80) REVERT: K 59 SER cc_start: 0.9315 (m) cc_final: 0.9056 (m) REVERT: L 78 TYR cc_start: 0.8873 (m-80) cc_final: 0.8291 (m-80) REVERT: N 122 GLU cc_start: 0.7844 (mm-30) cc_final: 0.7499 (tp30) REVERT: N 147 ILE cc_start: 0.8022 (OUTLIER) cc_final: 0.7707 (mt) REVERT: N 171 TYR cc_start: 0.8380 (m-80) cc_final: 0.8137 (m-80) REVERT: Q 142 ASP cc_start: 0.8647 (m-30) cc_final: 0.8168 (m-30) REVERT: S 61 ARG cc_start: 0.8343 (ttm110) cc_final: 0.8131 (ttm110) REVERT: T 61 ARG cc_start: 0.8505 (ttm110) cc_final: 0.8100 (mtp-110) REVERT: V 180 GLN cc_start: 0.8245 (OUTLIER) cc_final: 0.7859 (tp40) REVERT: W 25 MET cc_start: 0.7568 (mpp) cc_final: 0.7269 (mpp) REVERT: W 38 ASN cc_start: 0.8045 (m-40) cc_final: 0.7788 (m-40) REVERT: Y 52 GLU cc_start: 0.7473 (OUTLIER) cc_final: 0.7221 (mp0) REVERT: Y 139 ASP cc_start: 0.7668 (m-30) cc_final: 0.7441 (m-30) outliers start: 130 outliers final: 67 residues processed: 718 average time/residue: 0.4060 time to fit residues: 482.2574 Evaluate side-chains 664 residues out of total 3075 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 74 poor density : 590 time to evaluate : 3.168 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 43 LEU Chi-restraints excluded: chain A residue 55 SER Chi-restraints excluded: chain A residue 166 THR Chi-restraints excluded: chain A residue 184 SER Chi-restraints excluded: chain B residue 111 THR Chi-restraints excluded: chain B residue 162 GLU Chi-restraints excluded: chain B residue 166 THR Chi-restraints excluded: chain B residue 169 THR Chi-restraints excluded: chain B residue 191 VAL Chi-restraints excluded: chain C residue 111 THR Chi-restraints excluded: chain C residue 138 VAL Chi-restraints excluded: chain C residue 163 VAL Chi-restraints excluded: chain C residue 191 VAL Chi-restraints excluded: chain D residue 76 VAL Chi-restraints excluded: chain D residue 136 VAL Chi-restraints excluded: chain D residue 173 SER Chi-restraints excluded: chain D residue 191 VAL Chi-restraints excluded: chain E residue 13 GLN Chi-restraints excluded: chain E residue 18 THR Chi-restraints excluded: chain E residue 71 VAL Chi-restraints excluded: chain E residue 97 SER Chi-restraints excluded: chain E residue 173 SER Chi-restraints excluded: chain F residue 16 ILE Chi-restraints excluded: chain F residue 100 GLN Chi-restraints excluded: chain F residue 166 THR Chi-restraints excluded: chain G residue 53 GLU Chi-restraints excluded: chain G residue 125 THR Chi-restraints excluded: chain G residue 176 THR Chi-restraints excluded: chain G residue 191 VAL Chi-restraints excluded: chain H residue 62 ILE Chi-restraints excluded: chain H residue 79 VAL Chi-restraints excluded: chain H residue 97 SER Chi-restraints excluded: chain H residue 166 THR Chi-restraints excluded: chain H residue 176 THR Chi-restraints excluded: chain I residue 35 VAL Chi-restraints excluded: chain I residue 157 LEU Chi-restraints excluded: chain I residue 180 GLN Chi-restraints excluded: chain J residue 138 VAL Chi-restraints excluded: chain J residue 185 LEU Chi-restraints excluded: chain K residue 26 VAL Chi-restraints excluded: chain L residue 173 SER Chi-restraints excluded: chain M residue 53 GLU Chi-restraints excluded: chain M residue 97 SER Chi-restraints excluded: chain M residue 138 VAL Chi-restraints excluded: chain M residue 149 TYR Chi-restraints excluded: chain M residue 170 GLN Chi-restraints excluded: chain N residue 50 THR Chi-restraints excluded: chain N residue 147 ILE Chi-restraints excluded: chain O residue 100 GLN Chi-restraints excluded: chain O residue 166 THR Chi-restraints excluded: chain P residue 111 THR Chi-restraints excluded: chain P residue 138 VAL Chi-restraints excluded: chain P residue 180 GLN Chi-restraints excluded: chain Q residue 55 SER Chi-restraints excluded: chain Q residue 138 VAL Chi-restraints excluded: chain Q residue 176 THR Chi-restraints excluded: chain Q residue 184 SER Chi-restraints excluded: chain R residue 176 THR Chi-restraints excluded: chain S residue 48 SER Chi-restraints excluded: chain S residue 91 ASN Chi-restraints excluded: chain S residue 173 SER Chi-restraints excluded: chain S residue 185 LEU Chi-restraints excluded: chain T residue 63 ASN Chi-restraints excluded: chain T residue 138 VAL Chi-restraints excluded: chain U residue 173 SER Chi-restraints excluded: chain V residue 44 GLN Chi-restraints excluded: chain V residue 100 GLN Chi-restraints excluded: chain V residue 111 THR Chi-restraints excluded: chain V residue 180 GLN Chi-restraints excluded: chain V residue 184 SER Chi-restraints excluded: chain W residue 53 GLU Chi-restraints excluded: chain W residue 128 SER Chi-restraints excluded: chain Y residue 52 GLU Chi-restraints excluded: chain Y residue 128 SER Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 300 random chunks: chunk 64 optimal weight: 3.9990 chunk 37 optimal weight: 0.6980 chunk 228 optimal weight: 9.9990 chunk 75 optimal weight: 2.9990 chunk 247 optimal weight: 6.9990 chunk 166 optimal weight: 2.9990 chunk 61 optimal weight: 3.9990 chunk 207 optimal weight: 0.8980 chunk 290 optimal weight: 5.9990 chunk 154 optimal weight: 6.9990 chunk 204 optimal weight: 0.7980 overall best weight: 1.6784 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: D 70 ASN E 60 ASN ** K 13 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 60 ASN ** W 13 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 63 ASN X 63 ASN Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3802 r_free = 0.3802 target = 0.138385 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 48)----------------| | r_work = 0.3471 r_free = 0.3471 target = 0.113131 restraints weight = 45286.382| |-----------------------------------------------------------------------------| r_work (start): 0.3468 rms_B_bonded: 2.59 r_work: 0.3355 rms_B_bonded: 2.92 restraints_weight: 0.5000 r_work: 0.3215 rms_B_bonded: 4.88 restraints_weight: 0.2500 r_work (final): 0.3215 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8465 moved from start: 0.2123 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.043 33175 Z= 0.182 Angle : 0.586 11.225 45410 Z= 0.297 Chirality : 0.041 0.202 6056 Planarity : 0.003 0.043 5405 Dihedral : 10.805 89.942 6481 Min Nonbonded Distance : 2.186 Molprobity Statistics. All-atom Clashscore : 6.20 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.42 % Favored : 98.58 % Rotamer: Outliers : 4.59 % Allowed : 20.08 % Favored : 75.33 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.59 (0.14), residues: 3300 helix: 3.32 (0.13), residues: 1150 sheet: -1.25 (0.28), residues: 350 loop : -1.33 (0.13), residues: 1800 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.018 0.002 TRP A 101 PHE 0.015 0.002 PHE S 22 TYR 0.016 0.001 TYR J 78 ARG 0.007 0.001 ARG M 61 Details of bonding type rmsd link_TRANS : bond 0.00156 ( 175) link_TRANS : angle 0.34868 ( 525) link_BETA1-4 : bond 0.00515 ( 50) link_BETA1-4 : angle 2.22523 ( 150) hydrogen bonds : bond 0.05596 ( 1851) hydrogen bonds : angle 5.39668 ( 5367) covalent geometry : bond 0.00419 (32899) covalent geometry : angle 0.57496 (44735) Misc. bond : bond 0.00113 ( 51) *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6600 Ramachandran restraints generated. 3300 Oldfield, 0 Emsley, 3300 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6600 Ramachandran restraints generated. 3300 Oldfield, 0 Emsley, 3300 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 759 residues out of total 3075 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 141 poor density : 618 time to evaluate : 3.219 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 25 MET cc_start: 0.8858 (mtt) cc_final: 0.8504 (mtm) REVERT: B 111 THR cc_start: 0.7861 (OUTLIER) cc_final: 0.7618 (t) REVERT: B 162 GLU cc_start: 0.7258 (OUTLIER) cc_final: 0.6627 (mm-30) REVERT: C 78 TYR cc_start: 0.8867 (m-80) cc_final: 0.8612 (m-80) REVERT: D 16 ILE cc_start: 0.8220 (OUTLIER) cc_final: 0.7772 (mm) REVERT: F 16 ILE cc_start: 0.8224 (OUTLIER) cc_final: 0.7557 (mm) REVERT: F 53 GLU cc_start: 0.8613 (OUTLIER) cc_final: 0.7914 (mt-10) REVERT: F 100 GLN cc_start: 0.9010 (OUTLIER) cc_final: 0.8461 (tt0) REVERT: G 145 LYS cc_start: 0.8596 (OUTLIER) cc_final: 0.8337 (tmtt) REVERT: G 149 TYR cc_start: 0.8037 (t80) cc_final: 0.7699 (t80) REVERT: G 183 GLU cc_start: 0.6180 (OUTLIER) cc_final: 0.5947 (mp0) REVERT: H 66 SER cc_start: 0.9169 (t) cc_final: 0.8960 (p) REVERT: H 149 TYR cc_start: 0.8026 (t80) cc_final: 0.7375 (t80) REVERT: K 59 SER cc_start: 0.9258 (m) cc_final: 0.8993 (m) REVERT: L 78 TYR cc_start: 0.8965 (m-80) cc_final: 0.8264 (m-80) REVERT: M 189 ASN cc_start: 0.7334 (m-40) cc_final: 0.6947 (t0) REVERT: N 16 ILE cc_start: 0.8293 (OUTLIER) cc_final: 0.7890 (mm) REVERT: N 122 GLU cc_start: 0.7859 (OUTLIER) cc_final: 0.7548 (tp30) REVERT: Q 100 GLN cc_start: 0.9071 (tt0) cc_final: 0.8829 (tt0) REVERT: Q 142 ASP cc_start: 0.8721 (m-30) cc_final: 0.8247 (m-30) REVERT: S 100 GLN cc_start: 0.8845 (OUTLIER) cc_final: 0.8585 (tt0) REVERT: T 68 TYR cc_start: 0.7925 (p90) cc_final: 0.7678 (p90) REVERT: U 81 LEU cc_start: 0.8742 (mp) cc_final: 0.8534 (mt) REVERT: W 38 ASN cc_start: 0.8031 (m-40) cc_final: 0.7778 (m-40) outliers start: 141 outliers final: 79 residues processed: 713 average time/residue: 0.3952 time to fit residues: 468.9146 Evaluate side-chains 669 residues out of total 3075 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 90 poor density : 579 time to evaluate : 3.224 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 37 ILE Chi-restraints excluded: chain A residue 43 LEU Chi-restraints excluded: chain A residue 166 THR Chi-restraints excluded: chain B residue 55 SER Chi-restraints excluded: chain B residue 111 THR Chi-restraints excluded: chain B residue 141 SER Chi-restraints excluded: chain B residue 145 LYS Chi-restraints excluded: chain B residue 162 GLU Chi-restraints excluded: chain B residue 166 THR Chi-restraints excluded: chain B residue 169 THR Chi-restraints excluded: chain B residue 191 VAL Chi-restraints excluded: chain C residue 111 THR Chi-restraints excluded: chain C residue 138 VAL Chi-restraints excluded: chain C residue 163 VAL Chi-restraints excluded: chain C residue 191 VAL Chi-restraints excluded: chain D residue 16 ILE Chi-restraints excluded: chain D residue 76 VAL Chi-restraints excluded: chain D residue 110 LEU Chi-restraints excluded: chain D residue 173 SER Chi-restraints excluded: chain E residue 18 THR Chi-restraints excluded: chain E residue 71 VAL Chi-restraints excluded: chain E residue 97 SER Chi-restraints excluded: chain E residue 169 THR Chi-restraints excluded: chain E residue 173 SER Chi-restraints excluded: chain F residue 16 ILE Chi-restraints excluded: chain F residue 53 GLU Chi-restraints excluded: chain F residue 55 SER Chi-restraints excluded: chain F residue 85 GLN Chi-restraints excluded: chain F residue 100 GLN Chi-restraints excluded: chain F residue 163 VAL Chi-restraints excluded: chain F residue 165 LEU Chi-restraints excluded: chain F residue 166 THR Chi-restraints excluded: chain G residue 53 GLU Chi-restraints excluded: chain G residue 80 ASN Chi-restraints excluded: chain G residue 125 THR Chi-restraints excluded: chain G residue 145 LYS Chi-restraints excluded: chain G residue 165 LEU Chi-restraints excluded: chain G residue 183 GLU Chi-restraints excluded: chain G residue 191 VAL Chi-restraints excluded: chain H residue 62 ILE Chi-restraints excluded: chain H residue 97 SER Chi-restraints excluded: chain H residue 166 THR Chi-restraints excluded: chain I residue 35 VAL Chi-restraints excluded: chain I residue 55 SER Chi-restraints excluded: chain I residue 79 VAL Chi-restraints excluded: chain I residue 157 LEU Chi-restraints excluded: chain I residue 180 GLN Chi-restraints excluded: chain J residue 138 VAL Chi-restraints excluded: chain J residue 185 LEU Chi-restraints excluded: chain K residue 26 VAL Chi-restraints excluded: chain K residue 71 VAL Chi-restraints excluded: chain L residue 173 SER Chi-restraints excluded: chain M residue 53 GLU Chi-restraints excluded: chain M residue 80 ASN Chi-restraints excluded: chain M residue 97 SER Chi-restraints excluded: chain M residue 138 VAL Chi-restraints excluded: chain M residue 149 TYR Chi-restraints excluded: chain M residue 170 GLN Chi-restraints excluded: chain N residue 16 ILE Chi-restraints excluded: chain N residue 122 GLU Chi-restraints excluded: chain O residue 100 GLN Chi-restraints excluded: chain O residue 140 GLN Chi-restraints excluded: chain O residue 166 THR Chi-restraints excluded: chain P residue 111 THR Chi-restraints excluded: chain P residue 180 GLN Chi-restraints excluded: chain Q residue 55 SER Chi-restraints excluded: chain Q residue 138 VAL Chi-restraints excluded: chain Q residue 176 THR Chi-restraints excluded: chain Q residue 184 SER Chi-restraints excluded: chain R residue 14 VAL Chi-restraints excluded: chain R residue 176 THR Chi-restraints excluded: chain S residue 14 VAL Chi-restraints excluded: chain S residue 48 SER Chi-restraints excluded: chain S residue 91 ASN Chi-restraints excluded: chain S residue 100 GLN Chi-restraints excluded: chain S residue 136 VAL Chi-restraints excluded: chain S residue 185 LEU Chi-restraints excluded: chain T residue 27 LEU Chi-restraints excluded: chain T residue 37 ILE Chi-restraints excluded: chain T residue 138 VAL Chi-restraints excluded: chain T residue 184 SER Chi-restraints excluded: chain V residue 44 GLN Chi-restraints excluded: chain V residue 100 GLN Chi-restraints excluded: chain V residue 111 THR Chi-restraints excluded: chain V residue 180 GLN Chi-restraints excluded: chain V residue 184 SER Chi-restraints excluded: chain W residue 53 GLU Chi-restraints excluded: chain W residue 90 ASP Chi-restraints excluded: chain Y residue 138 VAL Chi-restraints excluded: chain Y residue 176 THR Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 300 random chunks: chunk 132 optimal weight: 0.7980 chunk 189 optimal weight: 5.9990 chunk 205 optimal weight: 0.6980 chunk 153 optimal weight: 2.9990 chunk 62 optimal weight: 0.9980 chunk 221 optimal weight: 2.9990 chunk 297 optimal weight: 5.9990 chunk 222 optimal weight: 4.9990 chunk 86 optimal weight: 1.9990 chunk 238 optimal weight: 0.9980 chunk 157 optimal weight: 0.7980 overall best weight: 0.8580 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: D 70 ASN J 38 ASN J 63 ASN ** K 13 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 60 ASN U 13 GLN ** W 13 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 63 ASN X 63 ASN Total number of N/Q/H flips: 7 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3805 r_free = 0.3805 target = 0.139322 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 43)----------------| | r_work = 0.3473 r_free = 0.3473 target = 0.113818 restraints weight = 45332.361| |-----------------------------------------------------------------------------| r_work (start): 0.3497 rms_B_bonded: 2.64 r_work: 0.3388 rms_B_bonded: 2.94 restraints_weight: 0.5000 r_work: 0.3251 rms_B_bonded: 4.93 restraints_weight: 0.2500 r_work (final): 0.3251 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8376 moved from start: 0.2482 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.042 33175 Z= 0.127 Angle : 0.540 12.054 45410 Z= 0.272 Chirality : 0.039 0.198 6056 Planarity : 0.003 0.035 5405 Dihedral : 8.401 81.289 6481 Min Nonbonded Distance : 2.267 Molprobity Statistics. All-atom Clashscore : 6.01 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.30 % Favored : 98.70 % Rotamer: Outliers : 4.00 % Allowed : 20.01 % Favored : 75.98 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.81 (0.14), residues: 3300 helix: 3.60 (0.13), residues: 1150 sheet: -1.12 (0.28), residues: 350 loop : -1.28 (0.13), residues: 1800 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.002 TRP A 101 PHE 0.016 0.001 PHE S 22 TYR 0.016 0.001 TYR X 68 ARG 0.006 0.001 ARG M 61 Details of bonding type rmsd link_TRANS : bond 0.00095 ( 175) link_TRANS : angle 0.33718 ( 525) link_BETA1-4 : bond 0.00479 ( 50) link_BETA1-4 : angle 2.00413 ( 150) hydrogen bonds : bond 0.04738 ( 1851) hydrogen bonds : angle 5.03618 ( 5367) covalent geometry : bond 0.00275 (32899) covalent geometry : angle 0.52978 (44735) Misc. bond : bond 0.00104 ( 51) *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6600 Ramachandran restraints generated. 3300 Oldfield, 0 Emsley, 3300 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6600 Ramachandran restraints generated. 3300 Oldfield, 0 Emsley, 3300 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 760 residues out of total 3075 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 123 poor density : 637 time to evaluate : 3.146 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 46 LYS cc_start: 0.7397 (OUTLIER) cc_final: 0.6697 (tmtt) REVERT: B 25 MET cc_start: 0.8772 (mtt) cc_final: 0.8434 (mtm) REVERT: B 111 THR cc_start: 0.7793 (OUTLIER) cc_final: 0.7546 (t) REVERT: B 162 GLU cc_start: 0.7197 (OUTLIER) cc_final: 0.6762 (mm-30) REVERT: C 78 TYR cc_start: 0.8836 (m-80) cc_final: 0.8598 (m-80) REVERT: C 174 LYS cc_start: 0.9138 (mtpp) cc_final: 0.8816 (mtmm) REVERT: D 66 SER cc_start: 0.8794 (t) cc_final: 0.8386 (p) REVERT: E 50 THR cc_start: 0.8650 (m) cc_final: 0.8401 (m) REVERT: F 16 ILE cc_start: 0.7941 (OUTLIER) cc_final: 0.7404 (mm) REVERT: F 53 GLU cc_start: 0.8619 (OUTLIER) cc_final: 0.7913 (mt-10) REVERT: F 100 GLN cc_start: 0.9036 (OUTLIER) cc_final: 0.8400 (tt0) REVERT: G 53 GLU cc_start: 0.8499 (OUTLIER) cc_final: 0.8207 (mt-10) REVERT: G 145 LYS cc_start: 0.8472 (OUTLIER) cc_final: 0.8100 (tmtt) REVERT: G 149 TYR cc_start: 0.8011 (t80) cc_final: 0.7705 (t80) REVERT: G 183 GLU cc_start: 0.6274 (OUTLIER) cc_final: 0.6036 (mp0) REVERT: H 21 VAL cc_start: 0.9089 (OUTLIER) cc_final: 0.8664 (m) REVERT: H 149 TYR cc_start: 0.8077 (t80) cc_final: 0.7534 (t80) REVERT: K 59 SER cc_start: 0.9122 (m) cc_final: 0.8836 (m) REVERT: K 142 ASP cc_start: 0.8755 (m-30) cc_final: 0.8546 (m-30) REVERT: L 78 TYR cc_start: 0.8926 (m-80) cc_final: 0.8248 (m-80) REVERT: M 189 ASN cc_start: 0.7354 (m-40) cc_final: 0.6807 (t0) REVERT: N 122 GLU cc_start: 0.7844 (OUTLIER) cc_final: 0.7514 (tp30) REVERT: N 171 TYR cc_start: 0.8382 (m-80) cc_final: 0.8001 (m-80) REVERT: P 91 ASN cc_start: 0.9157 (m110) cc_final: 0.8894 (m-40) REVERT: Q 100 GLN cc_start: 0.9100 (tt0) cc_final: 0.8831 (tt0) REVERT: Q 142 ASP cc_start: 0.8720 (m-30) cc_final: 0.8178 (m-30) REVERT: S 100 GLN cc_start: 0.8796 (OUTLIER) cc_final: 0.8588 (tt0) REVERT: T 25 MET cc_start: 0.8178 (mmm) cc_final: 0.7973 (mmm) REVERT: T 68 TYR cc_start: 0.7861 (p90) cc_final: 0.7630 (p90) REVERT: V 100 GLN cc_start: 0.8412 (OUTLIER) cc_final: 0.8188 (tt0) REVERT: V 142 ASP cc_start: 0.8180 (OUTLIER) cc_final: 0.7890 (m-30) REVERT: W 38 ASN cc_start: 0.7891 (m-40) cc_final: 0.7330 (m110) REVERT: Y 139 ASP cc_start: 0.8027 (m-30) cc_final: 0.7098 (m-30) outliers start: 123 outliers final: 75 residues processed: 718 average time/residue: 0.3947 time to fit residues: 468.8153 Evaluate side-chains 685 residues out of total 3075 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 89 poor density : 596 time to evaluate : 3.533 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 37 ILE Chi-restraints excluded: chain A residue 43 LEU Chi-restraints excluded: chain A residue 46 LYS Chi-restraints excluded: chain A residue 59 SER Chi-restraints excluded: chain B residue 55 SER Chi-restraints excluded: chain B residue 111 THR Chi-restraints excluded: chain B residue 145 LYS Chi-restraints excluded: chain B residue 162 GLU Chi-restraints excluded: chain B residue 166 THR Chi-restraints excluded: chain B residue 169 THR Chi-restraints excluded: chain C residue 111 THR Chi-restraints excluded: chain C residue 138 VAL Chi-restraints excluded: chain C residue 147 ILE Chi-restraints excluded: chain C residue 163 VAL Chi-restraints excluded: chain C residue 191 VAL Chi-restraints excluded: chain D residue 76 VAL Chi-restraints excluded: chain D residue 136 VAL Chi-restraints excluded: chain D residue 173 SER Chi-restraints excluded: chain E residue 18 THR Chi-restraints excluded: chain E residue 71 VAL Chi-restraints excluded: chain E residue 97 SER Chi-restraints excluded: chain E residue 169 THR Chi-restraints excluded: chain E residue 173 SER Chi-restraints excluded: chain E residue 174 LYS Chi-restraints excluded: chain F residue 16 ILE Chi-restraints excluded: chain F residue 53 GLU Chi-restraints excluded: chain F residue 100 GLN Chi-restraints excluded: chain F residue 165 LEU Chi-restraints excluded: chain F residue 166 THR Chi-restraints excluded: chain G residue 53 GLU Chi-restraints excluded: chain G residue 80 ASN Chi-restraints excluded: chain G residue 125 THR Chi-restraints excluded: chain G residue 145 LYS Chi-restraints excluded: chain G residue 183 GLU Chi-restraints excluded: chain G residue 191 VAL Chi-restraints excluded: chain H residue 21 VAL Chi-restraints excluded: chain H residue 62 ILE Chi-restraints excluded: chain H residue 97 SER Chi-restraints excluded: chain H residue 111 THR Chi-restraints excluded: chain I residue 55 SER Chi-restraints excluded: chain I residue 138 VAL Chi-restraints excluded: chain I residue 157 LEU Chi-restraints excluded: chain I residue 180 GLN Chi-restraints excluded: chain K residue 26 VAL Chi-restraints excluded: chain K residue 71 VAL Chi-restraints excluded: chain L residue 173 SER Chi-restraints excluded: chain M residue 53 GLU Chi-restraints excluded: chain M residue 97 SER Chi-restraints excluded: chain M residue 138 VAL Chi-restraints excluded: chain M residue 149 TYR Chi-restraints excluded: chain M residue 170 GLN Chi-restraints excluded: chain N residue 50 THR Chi-restraints excluded: chain N residue 122 GLU Chi-restraints excluded: chain N residue 139 ASP Chi-restraints excluded: chain O residue 55 SER Chi-restraints excluded: chain O residue 100 GLN Chi-restraints excluded: chain O residue 140 GLN Chi-restraints excluded: chain O residue 166 THR Chi-restraints excluded: chain P residue 111 THR Chi-restraints excluded: chain P residue 138 VAL Chi-restraints excluded: chain P residue 180 GLN Chi-restraints excluded: chain Q residue 138 VAL Chi-restraints excluded: chain Q residue 184 SER Chi-restraints excluded: chain S residue 14 VAL Chi-restraints excluded: chain S residue 48 SER Chi-restraints excluded: chain S residue 81 LEU Chi-restraints excluded: chain S residue 91 ASN Chi-restraints excluded: chain S residue 100 GLN Chi-restraints excluded: chain S residue 185 LEU Chi-restraints excluded: chain T residue 27 LEU Chi-restraints excluded: chain T residue 37 ILE Chi-restraints excluded: chain T residue 138 VAL Chi-restraints excluded: chain T residue 184 SER Chi-restraints excluded: chain U residue 97 SER Chi-restraints excluded: chain U residue 138 VAL Chi-restraints excluded: chain V residue 44 GLN Chi-restraints excluded: chain V residue 100 GLN Chi-restraints excluded: chain V residue 142 ASP Chi-restraints excluded: chain V residue 180 GLN Chi-restraints excluded: chain V residue 184 SER Chi-restraints excluded: chain W residue 53 GLU Chi-restraints excluded: chain W residue 71 VAL Chi-restraints excluded: chain W residue 90 ASP Chi-restraints excluded: chain W residue 110 LEU Chi-restraints excluded: chain W residue 128 SER Chi-restraints excluded: chain W residue 184 SER Chi-restraints excluded: chain X residue 170 GLN Chi-restraints excluded: chain Y residue 138 VAL Chi-restraints excluded: chain Y residue 165 LEU Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 300 random chunks: chunk 40 optimal weight: 4.9990 chunk 30 optimal weight: 0.7980 chunk 82 optimal weight: 3.9990 chunk 79 optimal weight: 4.9990 chunk 113 optimal weight: 5.9990 chunk 225 optimal weight: 8.9990 chunk 281 optimal weight: 1.9990 chunk 215 optimal weight: 0.9980 chunk 120 optimal weight: 2.9990 chunk 140 optimal weight: 7.9990 chunk 1 optimal weight: 7.9990 overall best weight: 2.1586 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 38 ASN ** C 13 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 70 ASN E 60 ASN J 63 ASN ** K 13 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 63 ASN P 63 ASN S 38 ASN ** W 13 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 7 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3752 r_free = 0.3752 target = 0.134714 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 49)----------------| | r_work = 0.3416 r_free = 0.3416 target = 0.109563 restraints weight = 45137.461| |-----------------------------------------------------------------------------| r_work (start): 0.3425 rms_B_bonded: 2.54 r_work: 0.3318 rms_B_bonded: 2.82 restraints_weight: 0.5000 r_work: 0.3183 rms_B_bonded: 4.72 restraints_weight: 0.2500 r_work (final): 0.3183 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8516 moved from start: 0.2880 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.092 33175 Z= 0.214 Angle : 0.621 12.434 45410 Z= 0.310 Chirality : 0.042 0.188 6056 Planarity : 0.003 0.040 5405 Dihedral : 6.587 68.421 6481 Min Nonbonded Distance : 2.158 Molprobity Statistics. All-atom Clashscore : 6.26 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.76 % Favored : 98.24 % Rotamer: Outliers : 4.46 % Allowed : 20.63 % Favored : 74.91 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.60 (0.14), residues: 3300 helix: 3.33 (0.13), residues: 1150 sheet: -1.21 (0.28), residues: 350 loop : -1.34 (0.13), residues: 1800 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.017 0.002 TRP A 101 PHE 0.017 0.002 PHE C 22 TYR 0.015 0.001 TYR D 78 ARG 0.003 0.001 ARG H 61 Details of bonding type rmsd link_TRANS : bond 0.00203 ( 175) link_TRANS : angle 0.42669 ( 525) link_BETA1-4 : bond 0.00436 ( 50) link_BETA1-4 : angle 2.18643 ( 150) hydrogen bonds : bond 0.05273 ( 1851) hydrogen bonds : angle 5.18867 ( 5367) covalent geometry : bond 0.00513 (32899) covalent geometry : angle 0.61100 (44735) Misc. bond : bond 0.00225 ( 51) *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6600 Ramachandran restraints generated. 3300 Oldfield, 0 Emsley, 3300 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6600 Ramachandran restraints generated. 3300 Oldfield, 0 Emsley, 3300 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 745 residues out of total 3075 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 137 poor density : 608 time to evaluate : 3.509 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 25 MET cc_start: 0.8917 (mtt) cc_final: 0.8596 (mtm) REVERT: B 42 TYR cc_start: 0.9118 (t80) cc_final: 0.8873 (t80) REVERT: B 162 GLU cc_start: 0.7314 (OUTLIER) cc_final: 0.6842 (mm-30) REVERT: C 77 ASP cc_start: 0.8451 (t70) cc_final: 0.8144 (t0) REVERT: C 174 LYS cc_start: 0.9261 (mtpp) cc_final: 0.8966 (mtmm) REVERT: D 66 SER cc_start: 0.8913 (t) cc_final: 0.8536 (p) REVERT: E 50 THR cc_start: 0.8650 (m) cc_final: 0.8390 (m) REVERT: F 16 ILE cc_start: 0.8166 (OUTLIER) cc_final: 0.7517 (mm) REVERT: F 53 GLU cc_start: 0.8690 (OUTLIER) cc_final: 0.8189 (mt-10) REVERT: F 100 GLN cc_start: 0.9111 (OUTLIER) cc_final: 0.8501 (tt0) REVERT: G 53 GLU cc_start: 0.8604 (OUTLIER) cc_final: 0.8339 (mt-10) REVERT: G 149 TYR cc_start: 0.8030 (t80) cc_final: 0.7830 (t80) REVERT: G 183 GLU cc_start: 0.6232 (OUTLIER) cc_final: 0.6023 (mp0) REVERT: H 21 VAL cc_start: 0.9130 (OUTLIER) cc_final: 0.8775 (m) REVERT: H 149 TYR cc_start: 0.8261 (t80) cc_final: 0.7662 (t80) REVERT: I 180 GLN cc_start: 0.8263 (OUTLIER) cc_final: 0.8058 (tt0) REVERT: K 59 SER cc_start: 0.9168 (m) cc_final: 0.8900 (m) REVERT: L 78 TYR cc_start: 0.8976 (m-80) cc_final: 0.8239 (m-80) REVERT: N 122 GLU cc_start: 0.7896 (OUTLIER) cc_final: 0.7509 (tp30) REVERT: O 140 GLN cc_start: 0.8473 (OUTLIER) cc_final: 0.8163 (tp-100) REVERT: Q 100 GLN cc_start: 0.8981 (tt0) cc_final: 0.8734 (tt0) REVERT: Q 105 ASP cc_start: 0.8984 (m-30) cc_final: 0.8763 (m-30) REVERT: Q 142 ASP cc_start: 0.8726 (m-30) cc_final: 0.8268 (m-30) REVERT: R 189 ASN cc_start: 0.7577 (t0) cc_final: 0.7204 (t0) REVERT: S 100 GLN cc_start: 0.8877 (OUTLIER) cc_final: 0.8605 (tt0) REVERT: T 25 MET cc_start: 0.8184 (mmm) cc_final: 0.7961 (mmm) REVERT: T 68 TYR cc_start: 0.8024 (p90) cc_final: 0.7817 (p90) REVERT: U 25 MET cc_start: 0.7464 (mmm) cc_final: 0.7203 (mmm) REVERT: V 100 GLN cc_start: 0.8529 (OUTLIER) cc_final: 0.8310 (tt0) REVERT: V 142 ASP cc_start: 0.8235 (OUTLIER) cc_final: 0.7940 (m-30) REVERT: W 38 ASN cc_start: 0.8038 (m-40) cc_final: 0.7831 (m-40) REVERT: W 53 GLU cc_start: 0.8213 (OUTLIER) cc_final: 0.7501 (mt-10) REVERT: X 122 GLU cc_start: 0.7495 (tm-30) cc_final: 0.6983 (tm-30) REVERT: Y 180 GLN cc_start: 0.8393 (mt0) cc_final: 0.8080 (mt0) outliers start: 137 outliers final: 91 residues processed: 709 average time/residue: 0.4168 time to fit residues: 492.9190 Evaluate side-chains 684 residues out of total 3075 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 105 poor density : 579 time to evaluate : 3.769 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 43 LEU Chi-restraints excluded: chain A residue 165 LEU Chi-restraints excluded: chain B residue 55 SER Chi-restraints excluded: chain B residue 71 VAL Chi-restraints excluded: chain B residue 101 TRP Chi-restraints excluded: chain B residue 141 SER Chi-restraints excluded: chain B residue 145 LYS Chi-restraints excluded: chain B residue 162 GLU Chi-restraints excluded: chain B residue 166 THR Chi-restraints excluded: chain B residue 169 THR Chi-restraints excluded: chain C residue 111 THR Chi-restraints excluded: chain C residue 138 VAL Chi-restraints excluded: chain C residue 147 ILE Chi-restraints excluded: chain C residue 163 VAL Chi-restraints excluded: chain C residue 170 GLN Chi-restraints excluded: chain C residue 191 VAL Chi-restraints excluded: chain D residue 44 GLN Chi-restraints excluded: chain D residue 76 VAL Chi-restraints excluded: chain D residue 110 LEU Chi-restraints excluded: chain D residue 136 VAL Chi-restraints excluded: chain D residue 173 SER Chi-restraints excluded: chain E residue 18 THR Chi-restraints excluded: chain E residue 71 VAL Chi-restraints excluded: chain E residue 97 SER Chi-restraints excluded: chain E residue 147 ILE Chi-restraints excluded: chain E residue 169 THR Chi-restraints excluded: chain E residue 173 SER Chi-restraints excluded: chain E residue 174 LYS Chi-restraints excluded: chain E residue 191 VAL Chi-restraints excluded: chain F residue 16 ILE Chi-restraints excluded: chain F residue 53 GLU Chi-restraints excluded: chain F residue 55 SER Chi-restraints excluded: chain F residue 100 GLN Chi-restraints excluded: chain F residue 111 THR Chi-restraints excluded: chain F residue 163 VAL Chi-restraints excluded: chain F residue 165 LEU Chi-restraints excluded: chain F residue 166 THR Chi-restraints excluded: chain F residue 170 GLN Chi-restraints excluded: chain G residue 53 GLU Chi-restraints excluded: chain G residue 80 ASN Chi-restraints excluded: chain G residue 125 THR Chi-restraints excluded: chain G residue 183 GLU Chi-restraints excluded: chain G residue 191 VAL Chi-restraints excluded: chain H residue 21 VAL Chi-restraints excluded: chain H residue 62 ILE Chi-restraints excluded: chain H residue 90 ASP Chi-restraints excluded: chain H residue 97 SER Chi-restraints excluded: chain H residue 111 THR Chi-restraints excluded: chain H residue 125 THR Chi-restraints excluded: chain I residue 55 SER Chi-restraints excluded: chain I residue 180 GLN Chi-restraints excluded: chain J residue 185 LEU Chi-restraints excluded: chain K residue 71 VAL Chi-restraints excluded: chain L residue 173 SER Chi-restraints excluded: chain M residue 80 ASN Chi-restraints excluded: chain M residue 97 SER Chi-restraints excluded: chain M residue 138 VAL Chi-restraints excluded: chain M residue 149 TYR Chi-restraints excluded: chain M residue 170 GLN Chi-restraints excluded: chain N residue 50 THR Chi-restraints excluded: chain N residue 122 GLU Chi-restraints excluded: chain O residue 55 SER Chi-restraints excluded: chain O residue 97 SER Chi-restraints excluded: chain O residue 100 GLN Chi-restraints excluded: chain O residue 140 GLN Chi-restraints excluded: chain O residue 166 THR Chi-restraints excluded: chain P residue 111 THR Chi-restraints excluded: chain P residue 180 GLN Chi-restraints excluded: chain Q residue 138 VAL Chi-restraints excluded: chain Q residue 173 SER Chi-restraints excluded: chain Q residue 184 SER Chi-restraints excluded: chain R residue 14 VAL Chi-restraints excluded: chain R residue 35 VAL Chi-restraints excluded: chain R residue 176 THR Chi-restraints excluded: chain S residue 14 VAL Chi-restraints excluded: chain S residue 44 GLN Chi-restraints excluded: chain S residue 48 SER Chi-restraints excluded: chain S residue 81 LEU Chi-restraints excluded: chain S residue 91 ASN Chi-restraints excluded: chain S residue 100 GLN Chi-restraints excluded: chain S residue 136 VAL Chi-restraints excluded: chain S residue 173 SER Chi-restraints excluded: chain S residue 185 LEU Chi-restraints excluded: chain T residue 27 LEU Chi-restraints excluded: chain T residue 138 VAL Chi-restraints excluded: chain T residue 184 SER Chi-restraints excluded: chain U residue 97 SER Chi-restraints excluded: chain U residue 138 VAL Chi-restraints excluded: chain U residue 173 SER Chi-restraints excluded: chain V residue 44 GLN Chi-restraints excluded: chain V residue 100 GLN Chi-restraints excluded: chain V residue 142 ASP Chi-restraints excluded: chain V residue 180 GLN Chi-restraints excluded: chain V residue 184 SER Chi-restraints excluded: chain W residue 53 GLU Chi-restraints excluded: chain W residue 71 VAL Chi-restraints excluded: chain W residue 90 ASP Chi-restraints excluded: chain W residue 128 SER Chi-restraints excluded: chain W residue 184 SER Chi-restraints excluded: chain Y residue 62 ILE Chi-restraints excluded: chain Y residue 138 VAL Chi-restraints excluded: chain Y residue 165 LEU Chi-restraints excluded: chain Y residue 176 THR Chi-restraints excluded: chain Y residue 184 SER Chi-restraints excluded: chain Y residue 185 LEU Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 300 random chunks: chunk 57 optimal weight: 5.9990 chunk 70 optimal weight: 4.9990 chunk 31 optimal weight: 3.9990 chunk 158 optimal weight: 0.7980 chunk 273 optimal weight: 3.9990 chunk 283 optimal weight: 1.9990 chunk 128 optimal weight: 7.9990 chunk 105 optimal weight: 5.9990 chunk 75 optimal weight: 0.8980 chunk 210 optimal weight: 0.5980 chunk 181 optimal weight: 0.9990 overall best weight: 1.0584 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 63 ASN ** C 13 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 38 ASN E 60 ASN J 63 ASN ** K 13 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 63 ASN Q 60 ASN T 63 ASN ** W 13 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 7 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3763 r_free = 0.3763 target = 0.136367 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 49)----------------| | r_work = 0.3431 r_free = 0.3431 target = 0.110923 restraints weight = 45216.409| |-----------------------------------------------------------------------------| r_work (start): 0.3451 rms_B_bonded: 2.62 r_work: 0.3341 rms_B_bonded: 2.93 restraints_weight: 0.5000 r_work: 0.3205 rms_B_bonded: 4.89 restraints_weight: 0.2500 r_work (final): 0.3205 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8457 moved from start: 0.3074 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.064 33175 Z= 0.135 Angle : 0.547 13.930 45410 Z= 0.276 Chirality : 0.039 0.196 6056 Planarity : 0.003 0.035 5405 Dihedral : 5.630 55.565 6481 Min Nonbonded Distance : 2.258 Molprobity Statistics. All-atom Clashscore : 6.04 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.15 % Favored : 98.85 % Rotamer: Outliers : 3.90 % Allowed : 21.67 % Favored : 74.42 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.80 (0.14), residues: 3300 helix: 3.58 (0.13), residues: 1150 sheet: -1.09 (0.28), residues: 350 loop : -1.28 (0.13), residues: 1800 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.001 TRP E 101 PHE 0.017 0.002 PHE S 22 TYR 0.023 0.001 TYR U 112 ARG 0.004 0.000 ARG M 61 Details of bonding type rmsd link_TRANS : bond 0.00112 ( 175) link_TRANS : angle 0.34769 ( 525) link_BETA1-4 : bond 0.00403 ( 50) link_BETA1-4 : angle 1.87753 ( 150) hydrogen bonds : bond 0.04655 ( 1851) hydrogen bonds : angle 4.95133 ( 5367) covalent geometry : bond 0.00301 (32899) covalent geometry : angle 0.53882 (44735) Misc. bond : bond 0.00203 ( 51) *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6600 Ramachandran restraints generated. 3300 Oldfield, 0 Emsley, 3300 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6600 Ramachandran restraints generated. 3300 Oldfield, 0 Emsley, 3300 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 739 residues out of total 3075 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 120 poor density : 619 time to evaluate : 3.449 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 25 MET cc_start: 0.8843 (mtt) cc_final: 0.8523 (mtm) REVERT: B 42 TYR cc_start: 0.9051 (t80) cc_final: 0.8820 (t80) REVERT: B 162 GLU cc_start: 0.7295 (OUTLIER) cc_final: 0.6828 (mm-30) REVERT: C 77 ASP cc_start: 0.8437 (t70) cc_final: 0.8090 (t0) REVERT: C 174 LYS cc_start: 0.9233 (mtpp) cc_final: 0.8934 (mtmm) REVERT: D 66 SER cc_start: 0.8855 (t) cc_final: 0.8491 (p) REVERT: E 50 THR cc_start: 0.8591 (m) cc_final: 0.8348 (m) REVERT: F 16 ILE cc_start: 0.7937 (OUTLIER) cc_final: 0.7356 (mm) REVERT: F 53 GLU cc_start: 0.8695 (OUTLIER) cc_final: 0.8215 (mt-10) REVERT: F 100 GLN cc_start: 0.9109 (OUTLIER) cc_final: 0.8518 (tt0) REVERT: G 53 GLU cc_start: 0.8546 (OUTLIER) cc_final: 0.8278 (mt-10) REVERT: G 149 TYR cc_start: 0.8005 (t80) cc_final: 0.7793 (t80) REVERT: G 183 GLU cc_start: 0.6201 (OUTLIER) cc_final: 0.5996 (mp0) REVERT: H 149 TYR cc_start: 0.8190 (t80) cc_final: 0.7594 (t80) REVERT: K 59 SER cc_start: 0.9132 (m) cc_final: 0.8892 (m) REVERT: K 142 ASP cc_start: 0.8786 (m-30) cc_final: 0.8582 (m-30) REVERT: L 78 TYR cc_start: 0.8898 (m-80) cc_final: 0.8205 (m-80) REVERT: N 122 GLU cc_start: 0.7807 (OUTLIER) cc_final: 0.7394 (tp30) REVERT: O 140 GLN cc_start: 0.8483 (OUTLIER) cc_final: 0.8187 (tp-100) REVERT: P 91 ASN cc_start: 0.9227 (m110) cc_final: 0.8970 (m-40) REVERT: Q 100 GLN cc_start: 0.8967 (tt0) cc_final: 0.8655 (tt0) REVERT: Q 142 ASP cc_start: 0.8775 (m-30) cc_final: 0.8308 (m-30) REVERT: R 189 ASN cc_start: 0.7531 (t0) cc_final: 0.7161 (t0) REVERT: S 68 TYR cc_start: 0.8338 (p90) cc_final: 0.7611 (p90) REVERT: S 100 GLN cc_start: 0.8830 (OUTLIER) cc_final: 0.8586 (tt0) REVERT: S 178 TRP cc_start: 0.8219 (m-90) cc_final: 0.7940 (m-90) REVERT: S 180 GLN cc_start: 0.7989 (OUTLIER) cc_final: 0.7781 (mp10) REVERT: T 25 MET cc_start: 0.8216 (mmm) cc_final: 0.7961 (mmm) REVERT: T 68 TYR cc_start: 0.7984 (p90) cc_final: 0.7781 (p90) REVERT: U 25 MET cc_start: 0.7577 (mmm) cc_final: 0.7331 (mmm) REVERT: V 100 GLN cc_start: 0.8516 (OUTLIER) cc_final: 0.8297 (tt0) REVERT: V 142 ASP cc_start: 0.8217 (OUTLIER) cc_final: 0.7937 (m-30) REVERT: V 184 SER cc_start: 0.8409 (t) cc_final: 0.8160 (m) REVERT: W 38 ASN cc_start: 0.7946 (m-40) cc_final: 0.7701 (m-40) REVERT: X 122 GLU cc_start: 0.7464 (tm-30) cc_final: 0.6968 (tm-30) REVERT: Y 84 ARG cc_start: 0.8772 (ttp80) cc_final: 0.8572 (ptt-90) outliers start: 120 outliers final: 86 residues processed: 703 average time/residue: 0.3920 time to fit residues: 459.1172 Evaluate side-chains 687 residues out of total 3075 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 98 poor density : 589 time to evaluate : 3.179 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 43 LEU Chi-restraints excluded: chain B residue 55 SER Chi-restraints excluded: chain B residue 71 VAL Chi-restraints excluded: chain B residue 80 ASN Chi-restraints excluded: chain B residue 101 TRP Chi-restraints excluded: chain B residue 141 SER Chi-restraints excluded: chain B residue 162 GLU Chi-restraints excluded: chain B residue 166 THR Chi-restraints excluded: chain B residue 169 THR Chi-restraints excluded: chain C residue 111 THR Chi-restraints excluded: chain C residue 138 VAL Chi-restraints excluded: chain C residue 147 ILE Chi-restraints excluded: chain C residue 163 VAL Chi-restraints excluded: chain C residue 170 GLN Chi-restraints excluded: chain C residue 191 VAL Chi-restraints excluded: chain D residue 44 GLN Chi-restraints excluded: chain D residue 76 VAL Chi-restraints excluded: chain D residue 110 LEU Chi-restraints excluded: chain D residue 136 VAL Chi-restraints excluded: chain D residue 157 LEU Chi-restraints excluded: chain D residue 173 SER Chi-restraints excluded: chain E residue 18 THR Chi-restraints excluded: chain E residue 71 VAL Chi-restraints excluded: chain E residue 97 SER Chi-restraints excluded: chain E residue 149 TYR Chi-restraints excluded: chain E residue 169 THR Chi-restraints excluded: chain E residue 173 SER Chi-restraints excluded: chain E residue 174 LYS Chi-restraints excluded: chain F residue 16 ILE Chi-restraints excluded: chain F residue 53 GLU Chi-restraints excluded: chain F residue 55 SER Chi-restraints excluded: chain F residue 100 GLN Chi-restraints excluded: chain F residue 163 VAL Chi-restraints excluded: chain F residue 165 LEU Chi-restraints excluded: chain F residue 166 THR Chi-restraints excluded: chain F residue 170 GLN Chi-restraints excluded: chain G residue 53 GLU Chi-restraints excluded: chain G residue 80 ASN Chi-restraints excluded: chain G residue 125 THR Chi-restraints excluded: chain G residue 183 GLU Chi-restraints excluded: chain H residue 97 SER Chi-restraints excluded: chain H residue 111 THR Chi-restraints excluded: chain H residue 125 THR Chi-restraints excluded: chain I residue 55 SER Chi-restraints excluded: chain I residue 157 LEU Chi-restraints excluded: chain I residue 170 GLN Chi-restraints excluded: chain J residue 138 VAL Chi-restraints excluded: chain K residue 26 VAL Chi-restraints excluded: chain K residue 71 VAL Chi-restraints excluded: chain L residue 173 SER Chi-restraints excluded: chain M residue 53 GLU Chi-restraints excluded: chain M residue 80 ASN Chi-restraints excluded: chain M residue 97 SER Chi-restraints excluded: chain M residue 138 VAL Chi-restraints excluded: chain M residue 149 TYR Chi-restraints excluded: chain M residue 170 GLN Chi-restraints excluded: chain N residue 50 THR Chi-restraints excluded: chain N residue 122 GLU Chi-restraints excluded: chain N residue 139 ASP Chi-restraints excluded: chain O residue 55 SER Chi-restraints excluded: chain O residue 100 GLN Chi-restraints excluded: chain O residue 140 GLN Chi-restraints excluded: chain O residue 166 THR Chi-restraints excluded: chain P residue 111 THR Chi-restraints excluded: chain P residue 180 GLN Chi-restraints excluded: chain Q residue 138 VAL Chi-restraints excluded: chain Q residue 169 THR Chi-restraints excluded: chain Q residue 173 SER Chi-restraints excluded: chain Q residue 184 SER Chi-restraints excluded: chain R residue 14 VAL Chi-restraints excluded: chain S residue 14 VAL Chi-restraints excluded: chain S residue 44 GLN Chi-restraints excluded: chain S residue 48 SER Chi-restraints excluded: chain S residue 81 LEU Chi-restraints excluded: chain S residue 91 ASN Chi-restraints excluded: chain S residue 100 GLN Chi-restraints excluded: chain S residue 136 VAL Chi-restraints excluded: chain S residue 173 SER Chi-restraints excluded: chain S residue 180 GLN Chi-restraints excluded: chain S residue 185 LEU Chi-restraints excluded: chain T residue 27 LEU Chi-restraints excluded: chain T residue 63 ASN Chi-restraints excluded: chain T residue 138 VAL Chi-restraints excluded: chain T residue 184 SER Chi-restraints excluded: chain U residue 138 VAL Chi-restraints excluded: chain U residue 167 VAL Chi-restraints excluded: chain V residue 44 GLN Chi-restraints excluded: chain V residue 100 GLN Chi-restraints excluded: chain V residue 142 ASP Chi-restraints excluded: chain V residue 180 GLN Chi-restraints excluded: chain W residue 53 GLU Chi-restraints excluded: chain W residue 71 VAL Chi-restraints excluded: chain W residue 90 ASP Chi-restraints excluded: chain W residue 128 SER Chi-restraints excluded: chain W residue 184 SER Chi-restraints excluded: chain X residue 170 GLN Chi-restraints excluded: chain Y residue 138 VAL Chi-restraints excluded: chain Y residue 185 LEU Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 300 random chunks: chunk 33 optimal weight: 5.9990 chunk 221 optimal weight: 2.9990 chunk 13 optimal weight: 0.8980 chunk 117 optimal weight: 1.9990 chunk 176 optimal weight: 9.9990 chunk 160 optimal weight: 3.9990 chunk 116 optimal weight: 6.9990 chunk 154 optimal weight: 5.9990 chunk 189 optimal weight: 2.9990 chunk 32 optimal weight: 8.9990 chunk 30 optimal weight: 5.9990 overall best weight: 2.5788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 63 ASN ** C 13 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 70 ASN E 60 ASN H 44 GLN J 63 ASN ** K 13 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 38 ASN P 63 ASN T 63 ASN ** U 13 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 13 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 8 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3721 r_free = 0.3721 target = 0.132800 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 41)----------------| | r_work = 0.3383 r_free = 0.3383 target = 0.107331 restraints weight = 45734.991| |-----------------------------------------------------------------------------| r_work (start): 0.3391 rms_B_bonded: 2.62 r_work: 0.3282 rms_B_bonded: 2.91 restraints_weight: 0.5000 r_work: 0.3145 rms_B_bonded: 4.84 restraints_weight: 0.2500 r_work (final): 0.3145 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8526 moved from start: 0.3319 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.058 33175 Z= 0.245 Angle : 0.647 13.085 45410 Z= 0.325 Chirality : 0.043 0.232 6056 Planarity : 0.003 0.044 5405 Dihedral : 5.364 39.820 6481 Min Nonbonded Distance : 2.145 Molprobity Statistics. All-atom Clashscore : 6.41 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.97 % Favored : 98.03 % Rotamer: Outliers : 4.36 % Allowed : 21.58 % Favored : 74.06 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.50 (0.14), residues: 3300 helix: 3.18 (0.13), residues: 1150 sheet: -1.22 (0.28), residues: 350 loop : -1.36 (0.13), residues: 1800 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.018 0.002 TRP A 101 PHE 0.018 0.003 PHE C 22 TYR 0.025 0.002 TYR I 68 ARG 0.010 0.001 ARG T 84 Details of bonding type rmsd link_TRANS : bond 0.00238 ( 175) link_TRANS : angle 0.47156 ( 525) link_BETA1-4 : bond 0.00424 ( 50) link_BETA1-4 : angle 2.00567 ( 150) hydrogen bonds : bond 0.05379 ( 1851) hydrogen bonds : angle 5.19539 ( 5367) covalent geometry : bond 0.00587 (32899) covalent geometry : angle 0.63955 (44735) Misc. bond : bond 0.00203 ( 51) *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6600 Ramachandran restraints generated. 3300 Oldfield, 0 Emsley, 3300 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6600 Ramachandran restraints generated. 3300 Oldfield, 0 Emsley, 3300 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 735 residues out of total 3075 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 134 poor density : 601 time to evaluate : 3.238 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 25 MET cc_start: 0.8924 (mtt) cc_final: 0.8602 (mtm) REVERT: B 42 TYR cc_start: 0.9185 (t80) cc_final: 0.8968 (t80) REVERT: B 162 GLU cc_start: 0.7332 (OUTLIER) cc_final: 0.6788 (mm-30) REVERT: C 77 ASP cc_start: 0.8502 (t70) cc_final: 0.8152 (t0) REVERT: C 174 LYS cc_start: 0.9271 (mtpp) cc_final: 0.8970 (mtmm) REVERT: D 66 SER cc_start: 0.8857 (t) cc_final: 0.8486 (p) REVERT: E 22 PHE cc_start: 0.6532 (OUTLIER) cc_final: 0.6180 (t80) REVERT: E 50 THR cc_start: 0.8605 (m) cc_final: 0.8341 (m) REVERT: F 16 ILE cc_start: 0.8152 (OUTLIER) cc_final: 0.7467 (mm) REVERT: F 53 GLU cc_start: 0.8654 (OUTLIER) cc_final: 0.8181 (mt-10) REVERT: F 100 GLN cc_start: 0.9160 (OUTLIER) cc_final: 0.8476 (tt0) REVERT: G 183 GLU cc_start: 0.6202 (OUTLIER) cc_final: 0.5942 (mp0) REVERT: H 149 TYR cc_start: 0.8230 (t80) cc_final: 0.7511 (t80) REVERT: K 59 SER cc_start: 0.9201 (m) cc_final: 0.8988 (m) REVERT: L 187 ASP cc_start: 0.7761 (t0) cc_final: 0.7476 (m-30) REVERT: N 53 GLU cc_start: 0.7845 (mt-10) cc_final: 0.7467 (mt-10) REVERT: N 96 LYS cc_start: 0.8972 (mttm) cc_final: 0.8750 (mttt) REVERT: N 122 GLU cc_start: 0.7916 (OUTLIER) cc_final: 0.7541 (tp30) REVERT: O 140 GLN cc_start: 0.8539 (OUTLIER) cc_final: 0.8240 (tp-100) REVERT: Q 100 GLN cc_start: 0.9004 (tt0) cc_final: 0.8707 (tt0) REVERT: Q 142 ASP cc_start: 0.8835 (m-30) cc_final: 0.8415 (m-30) REVERT: R 189 ASN cc_start: 0.7663 (t0) cc_final: 0.7415 (t0) REVERT: S 180 GLN cc_start: 0.8121 (OUTLIER) cc_final: 0.7833 (mp10) REVERT: T 25 MET cc_start: 0.8186 (mmm) cc_final: 0.7940 (mmm) REVERT: U 25 MET cc_start: 0.7608 (mmm) cc_final: 0.7337 (mmm) REVERT: V 100 GLN cc_start: 0.8609 (OUTLIER) cc_final: 0.8389 (tt0) REVERT: V 142 ASP cc_start: 0.8281 (OUTLIER) cc_final: 0.7980 (m-30) REVERT: V 184 SER cc_start: 0.8343 (t) cc_final: 0.8124 (m) REVERT: W 53 GLU cc_start: 0.8214 (OUTLIER) cc_final: 0.7595 (mt-10) REVERT: X 25 MET cc_start: 0.4890 (tpt) cc_final: 0.4634 (tpt) REVERT: X 122 GLU cc_start: 0.7529 (tm-30) cc_final: 0.7017 (tm-30) REVERT: X 183 GLU cc_start: 0.8111 (mm-30) cc_final: 0.7870 (mm-30) outliers start: 134 outliers final: 100 residues processed: 697 average time/residue: 0.3994 time to fit residues: 462.7188 Evaluate side-chains 698 residues out of total 3075 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 112 poor density : 586 time to evaluate : 3.479 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 36 LEU Chi-restraints excluded: chain A residue 43 LEU Chi-restraints excluded: chain A residue 165 LEU Chi-restraints excluded: chain A residue 184 SER Chi-restraints excluded: chain B residue 55 SER Chi-restraints excluded: chain B residue 80 ASN Chi-restraints excluded: chain B residue 101 TRP Chi-restraints excluded: chain B residue 141 SER Chi-restraints excluded: chain B residue 162 GLU Chi-restraints excluded: chain B residue 166 THR Chi-restraints excluded: chain B residue 169 THR Chi-restraints excluded: chain C residue 111 THR Chi-restraints excluded: chain C residue 138 VAL Chi-restraints excluded: chain C residue 147 ILE Chi-restraints excluded: chain C residue 163 VAL Chi-restraints excluded: chain C residue 170 GLN Chi-restraints excluded: chain C residue 191 VAL Chi-restraints excluded: chain D residue 44 GLN Chi-restraints excluded: chain D residue 76 VAL Chi-restraints excluded: chain D residue 110 LEU Chi-restraints excluded: chain D residue 111 THR Chi-restraints excluded: chain D residue 136 VAL Chi-restraints excluded: chain D residue 157 LEU Chi-restraints excluded: chain D residue 173 SER Chi-restraints excluded: chain E residue 18 THR Chi-restraints excluded: chain E residue 22 PHE Chi-restraints excluded: chain E residue 71 VAL Chi-restraints excluded: chain E residue 97 SER Chi-restraints excluded: chain E residue 149 TYR Chi-restraints excluded: chain E residue 169 THR Chi-restraints excluded: chain E residue 173 SER Chi-restraints excluded: chain E residue 174 LYS Chi-restraints excluded: chain F residue 16 ILE Chi-restraints excluded: chain F residue 53 GLU Chi-restraints excluded: chain F residue 55 SER Chi-restraints excluded: chain F residue 100 GLN Chi-restraints excluded: chain F residue 111 THR Chi-restraints excluded: chain F residue 125 THR Chi-restraints excluded: chain F residue 163 VAL Chi-restraints excluded: chain F residue 165 LEU Chi-restraints excluded: chain F residue 166 THR Chi-restraints excluded: chain F residue 170 GLN Chi-restraints excluded: chain G residue 53 GLU Chi-restraints excluded: chain G residue 55 SER Chi-restraints excluded: chain G residue 125 THR Chi-restraints excluded: chain G residue 183 GLU Chi-restraints excluded: chain G residue 191 VAL Chi-restraints excluded: chain H residue 62 ILE Chi-restraints excluded: chain H residue 90 ASP Chi-restraints excluded: chain H residue 97 SER Chi-restraints excluded: chain H residue 111 THR Chi-restraints excluded: chain H residue 125 THR Chi-restraints excluded: chain I residue 55 SER Chi-restraints excluded: chain I residue 157 LEU Chi-restraints excluded: chain J residue 138 VAL Chi-restraints excluded: chain J residue 185 LEU Chi-restraints excluded: chain K residue 71 VAL Chi-restraints excluded: chain L residue 173 SER Chi-restraints excluded: chain L residue 184 SER Chi-restraints excluded: chain M residue 53 GLU Chi-restraints excluded: chain M residue 80 ASN Chi-restraints excluded: chain M residue 97 SER Chi-restraints excluded: chain M residue 138 VAL Chi-restraints excluded: chain M residue 166 THR Chi-restraints excluded: chain M residue 170 GLN Chi-restraints excluded: chain M residue 184 SER Chi-restraints excluded: chain N residue 50 THR Chi-restraints excluded: chain N residue 122 GLU Chi-restraints excluded: chain O residue 55 SER Chi-restraints excluded: chain O residue 97 SER Chi-restraints excluded: chain O residue 100 GLN Chi-restraints excluded: chain O residue 140 GLN Chi-restraints excluded: chain O residue 166 THR Chi-restraints excluded: chain P residue 55 SER Chi-restraints excluded: chain P residue 111 THR Chi-restraints excluded: chain P residue 139 ASP Chi-restraints excluded: chain P residue 180 GLN Chi-restraints excluded: chain Q residue 138 VAL Chi-restraints excluded: chain Q residue 173 SER Chi-restraints excluded: chain Q residue 184 SER Chi-restraints excluded: chain R residue 14 VAL Chi-restraints excluded: chain R residue 35 VAL Chi-restraints excluded: chain S residue 14 VAL Chi-restraints excluded: chain S residue 44 GLN Chi-restraints excluded: chain S residue 48 SER Chi-restraints excluded: chain S residue 81 LEU Chi-restraints excluded: chain S residue 91 ASN Chi-restraints excluded: chain S residue 136 VAL Chi-restraints excluded: chain S residue 173 SER Chi-restraints excluded: chain S residue 180 GLN Chi-restraints excluded: chain S residue 185 LEU Chi-restraints excluded: chain T residue 27 LEU Chi-restraints excluded: chain T residue 138 VAL Chi-restraints excluded: chain T residue 184 SER Chi-restraints excluded: chain U residue 97 SER Chi-restraints excluded: chain U residue 138 VAL Chi-restraints excluded: chain U residue 167 VAL Chi-restraints excluded: chain V residue 44 GLN Chi-restraints excluded: chain V residue 100 GLN Chi-restraints excluded: chain V residue 142 ASP Chi-restraints excluded: chain V residue 180 GLN Chi-restraints excluded: chain W residue 53 GLU Chi-restraints excluded: chain W residue 71 VAL Chi-restraints excluded: chain W residue 90 ASP Chi-restraints excluded: chain W residue 128 SER Chi-restraints excluded: chain W residue 184 SER Chi-restraints excluded: chain Y residue 128 SER Chi-restraints excluded: chain Y residue 138 VAL Chi-restraints excluded: chain Y residue 165 LEU Chi-restraints excluded: chain Y residue 176 THR Chi-restraints excluded: chain Y residue 184 SER Chi-restraints excluded: chain Y residue 185 LEU Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 300 random chunks: chunk 98 optimal weight: 1.9990 chunk 41 optimal weight: 0.9980 chunk 260 optimal weight: 5.9990 chunk 140 optimal weight: 6.9990 chunk 90 optimal weight: 0.1980 chunk 211 optimal weight: 0.7980 chunk 152 optimal weight: 7.9990 chunk 170 optimal weight: 5.9990 chunk 119 optimal weight: 0.8980 chunk 249 optimal weight: 2.9990 chunk 64 optimal weight: 4.9990 overall best weight: 0.9782 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** C 13 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 70 ASN E 60 ASN J 63 ASN ** K 13 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 63 ASN Q 60 ASN T 63 ASN ** W 13 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3754 r_free = 0.3754 target = 0.135480 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 49)----------------| | r_work = 0.3421 r_free = 0.3421 target = 0.110145 restraints weight = 45193.158| |-----------------------------------------------------------------------------| r_work (start): 0.3421 rms_B_bonded: 2.61 r_work: 0.3307 rms_B_bonded: 2.93 restraints_weight: 0.5000 r_work: 0.3166 rms_B_bonded: 4.92 restraints_weight: 0.2500 r_work (final): 0.3166 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8515 moved from start: 0.3409 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.049 33175 Z= 0.138 Angle : 0.569 14.256 45410 Z= 0.286 Chirality : 0.040 0.201 6056 Planarity : 0.003 0.034 5405 Dihedral : 5.093 38.251 6481 Min Nonbonded Distance : 2.239 Molprobity Statistics. All-atom Clashscore : 6.69 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.18 % Favored : 98.82 % Rotamer: Outliers : 4.13 % Allowed : 21.97 % Favored : 73.90 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.69 (0.14), residues: 3300 helix: 3.46 (0.13), residues: 1150 sheet: -1.17 (0.28), residues: 350 loop : -1.31 (0.13), residues: 1800 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.001 TRP R 101 PHE 0.016 0.002 PHE S 22 TYR 0.025 0.001 TYR U 112 ARG 0.005 0.000 ARG I 61 Details of bonding type rmsd link_TRANS : bond 0.00117 ( 175) link_TRANS : angle 0.39006 ( 525) link_BETA1-4 : bond 0.00442 ( 50) link_BETA1-4 : angle 1.77763 ( 150) hydrogen bonds : bond 0.04736 ( 1851) hydrogen bonds : angle 4.99519 ( 5367) covalent geometry : bond 0.00306 (32899) covalent geometry : angle 0.56208 (44735) Misc. bond : bond 0.00172 ( 51) *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6600 Ramachandran restraints generated. 3300 Oldfield, 0 Emsley, 3300 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6600 Ramachandran restraints generated. 3300 Oldfield, 0 Emsley, 3300 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 724 residues out of total 3075 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 127 poor density : 597 time to evaluate : 3.131 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: B 25 MET cc_start: 0.8897 (mtt) cc_final: 0.8585 (mtm) REVERT: B 42 TYR cc_start: 0.9117 (t80) cc_final: 0.8908 (t80) REVERT: B 162 GLU cc_start: 0.7348 (OUTLIER) cc_final: 0.6856 (mm-30) REVERT: C 77 ASP cc_start: 0.8477 (t70) cc_final: 0.8126 (t0) REVERT: C 174 LYS cc_start: 0.9273 (mtpp) cc_final: 0.8979 (mtmm) REVERT: D 66 SER cc_start: 0.8879 (t) cc_final: 0.8528 (p) REVERT: E 22 PHE cc_start: 0.6399 (OUTLIER) cc_final: 0.6045 (t80) REVERT: E 50 THR cc_start: 0.8607 (m) cc_final: 0.8366 (m) REVERT: F 16 ILE cc_start: 0.7967 (OUTLIER) cc_final: 0.7321 (mm) REVERT: F 53 GLU cc_start: 0.8707 (OUTLIER) cc_final: 0.8256 (mt-10) REVERT: F 100 GLN cc_start: 0.9132 (OUTLIER) cc_final: 0.8480 (tt0) REVERT: G 53 GLU cc_start: 0.8595 (OUTLIER) cc_final: 0.8328 (mt-10) REVERT: G 183 GLU cc_start: 0.6220 (OUTLIER) cc_final: 0.5948 (mp0) REVERT: H 149 TYR cc_start: 0.8211 (t80) cc_final: 0.7458 (t80) REVERT: L 78 TYR cc_start: 0.8949 (m-80) cc_final: 0.8233 (m-80) REVERT: N 122 GLU cc_start: 0.7829 (OUTLIER) cc_final: 0.7479 (tp30) REVERT: O 140 GLN cc_start: 0.8570 (OUTLIER) cc_final: 0.8321 (tp-100) REVERT: P 91 ASN cc_start: 0.9188 (m110) cc_final: 0.8905 (m-40) REVERT: Q 100 GLN cc_start: 0.8967 (tt0) cc_final: 0.8633 (tt0) REVERT: Q 142 ASP cc_start: 0.8812 (m-30) cc_final: 0.8390 (m-30) REVERT: R 189 ASN cc_start: 0.7632 (t0) cc_final: 0.7391 (t0) REVERT: S 180 GLN cc_start: 0.8073 (OUTLIER) cc_final: 0.7839 (mp10) REVERT: U 25 MET cc_start: 0.7653 (mmm) cc_final: 0.7374 (mmm) REVERT: V 142 ASP cc_start: 0.8238 (OUTLIER) cc_final: 0.7946 (m-30) REVERT: V 184 SER cc_start: 0.8355 (t) cc_final: 0.8086 (m) REVERT: W 53 GLU cc_start: 0.8240 (OUTLIER) cc_final: 0.7523 (mt-10) REVERT: X 25 MET cc_start: 0.5060 (tpt) cc_final: 0.4792 (tpt) REVERT: X 122 GLU cc_start: 0.7572 (tm-30) cc_final: 0.7123 (tm-30) REVERT: X 183 GLU cc_start: 0.8199 (mm-30) cc_final: 0.7929 (mm-30) outliers start: 127 outliers final: 94 residues processed: 684 average time/residue: 0.3909 time to fit residues: 445.3600 Evaluate side-chains 689 residues out of total 3075 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 106 poor density : 583 time to evaluate : 3.002 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 165 LEU Chi-restraints excluded: chain A residue 184 SER Chi-restraints excluded: chain B residue 55 SER Chi-restraints excluded: chain B residue 101 TRP Chi-restraints excluded: chain B residue 141 SER Chi-restraints excluded: chain B residue 162 GLU Chi-restraints excluded: chain B residue 166 THR Chi-restraints excluded: chain B residue 169 THR Chi-restraints excluded: chain B residue 191 VAL Chi-restraints excluded: chain C residue 111 THR Chi-restraints excluded: chain C residue 138 VAL Chi-restraints excluded: chain C residue 147 ILE Chi-restraints excluded: chain C residue 163 VAL Chi-restraints excluded: chain C residue 170 GLN Chi-restraints excluded: chain C residue 191 VAL Chi-restraints excluded: chain D residue 44 GLN Chi-restraints excluded: chain D residue 76 VAL Chi-restraints excluded: chain D residue 110 LEU Chi-restraints excluded: chain D residue 136 VAL Chi-restraints excluded: chain D residue 157 LEU Chi-restraints excluded: chain D residue 173 SER Chi-restraints excluded: chain E residue 18 THR Chi-restraints excluded: chain E residue 22 PHE Chi-restraints excluded: chain E residue 71 VAL Chi-restraints excluded: chain E residue 97 SER Chi-restraints excluded: chain E residue 169 THR Chi-restraints excluded: chain E residue 173 SER Chi-restraints excluded: chain E residue 174 LYS Chi-restraints excluded: chain F residue 16 ILE Chi-restraints excluded: chain F residue 53 GLU Chi-restraints excluded: chain F residue 55 SER Chi-restraints excluded: chain F residue 100 GLN Chi-restraints excluded: chain F residue 163 VAL Chi-restraints excluded: chain F residue 165 LEU Chi-restraints excluded: chain F residue 166 THR Chi-restraints excluded: chain F residue 170 GLN Chi-restraints excluded: chain G residue 53 GLU Chi-restraints excluded: chain G residue 55 SER Chi-restraints excluded: chain G residue 125 THR Chi-restraints excluded: chain G residue 183 GLU Chi-restraints excluded: chain H residue 62 ILE Chi-restraints excluded: chain H residue 90 ASP Chi-restraints excluded: chain H residue 97 SER Chi-restraints excluded: chain H residue 111 THR Chi-restraints excluded: chain H residue 125 THR Chi-restraints excluded: chain I residue 55 SER Chi-restraints excluded: chain I residue 138 VAL Chi-restraints excluded: chain I residue 157 LEU Chi-restraints excluded: chain I residue 170 GLN Chi-restraints excluded: chain J residue 90 ASP Chi-restraints excluded: chain J residue 138 VAL Chi-restraints excluded: chain K residue 71 VAL Chi-restraints excluded: chain L residue 27 LEU Chi-restraints excluded: chain L residue 173 SER Chi-restraints excluded: chain L residue 184 SER Chi-restraints excluded: chain M residue 53 GLU Chi-restraints excluded: chain M residue 97 SER Chi-restraints excluded: chain M residue 138 VAL Chi-restraints excluded: chain M residue 149 TYR Chi-restraints excluded: chain M residue 170 GLN Chi-restraints excluded: chain M residue 184 SER Chi-restraints excluded: chain N residue 50 THR Chi-restraints excluded: chain N residue 122 GLU Chi-restraints excluded: chain O residue 55 SER Chi-restraints excluded: chain O residue 97 SER Chi-restraints excluded: chain O residue 100 GLN Chi-restraints excluded: chain O residue 140 GLN Chi-restraints excluded: chain O residue 166 THR Chi-restraints excluded: chain P residue 55 SER Chi-restraints excluded: chain P residue 111 THR Chi-restraints excluded: chain P residue 136 VAL Chi-restraints excluded: chain P residue 139 ASP Chi-restraints excluded: chain Q residue 138 VAL Chi-restraints excluded: chain Q residue 169 THR Chi-restraints excluded: chain Q residue 173 SER Chi-restraints excluded: chain Q residue 184 SER Chi-restraints excluded: chain R residue 14 VAL Chi-restraints excluded: chain R residue 176 THR Chi-restraints excluded: chain S residue 44 GLN Chi-restraints excluded: chain S residue 48 SER Chi-restraints excluded: chain S residue 81 LEU Chi-restraints excluded: chain S residue 91 ASN Chi-restraints excluded: chain S residue 136 VAL Chi-restraints excluded: chain S residue 173 SER Chi-restraints excluded: chain S residue 180 GLN Chi-restraints excluded: chain S residue 185 LEU Chi-restraints excluded: chain T residue 27 LEU Chi-restraints excluded: chain T residue 90 ASP Chi-restraints excluded: chain T residue 138 VAL Chi-restraints excluded: chain T residue 184 SER Chi-restraints excluded: chain U residue 138 VAL Chi-restraints excluded: chain U residue 167 VAL Chi-restraints excluded: chain V residue 44 GLN Chi-restraints excluded: chain V residue 142 ASP Chi-restraints excluded: chain V residue 180 GLN Chi-restraints excluded: chain W residue 53 GLU Chi-restraints excluded: chain W residue 71 VAL Chi-restraints excluded: chain W residue 90 ASP Chi-restraints excluded: chain W residue 110 LEU Chi-restraints excluded: chain W residue 128 SER Chi-restraints excluded: chain W residue 184 SER Chi-restraints excluded: chain Y residue 138 VAL Chi-restraints excluded: chain Y residue 165 LEU Chi-restraints excluded: chain Y residue 176 THR Chi-restraints excluded: chain Y residue 184 SER Chi-restraints excluded: chain Y residue 185 LEU Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 300 random chunks: chunk 175 optimal weight: 4.9990 chunk 75 optimal weight: 0.9990 chunk 40 optimal weight: 0.7980 chunk 139 optimal weight: 0.9990 chunk 145 optimal weight: 1.9990 chunk 199 optimal weight: 0.8980 chunk 31 optimal weight: 4.9990 chunk 238 optimal weight: 0.9990 chunk 67 optimal weight: 0.1980 chunk 263 optimal weight: 5.9990 chunk 49 optimal weight: 3.9990 overall best weight: 0.7784 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** C 13 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 70 ASN E 60 ASN G 13 GLN ** K 13 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 38 ASN ** W 13 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3790 r_free = 0.3790 target = 0.138153 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 38)----------------| | r_work = 0.3465 r_free = 0.3465 target = 0.112957 restraints weight = 45094.953| |-----------------------------------------------------------------------------| r_work (start): 0.3467 rms_B_bonded: 2.62 r_work: 0.3359 rms_B_bonded: 2.91 restraints_weight: 0.5000 r_work: 0.3223 rms_B_bonded: 4.88 restraints_weight: 0.2500 r_work (final): 0.3223 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8420 moved from start: 0.3550 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.037 33175 Z= 0.121 Angle : 0.544 14.274 45410 Z= 0.275 Chirality : 0.039 0.192 6056 Planarity : 0.003 0.034 5405 Dihedral : 4.790 36.452 6481 Min Nonbonded Distance : 2.258 Molprobity Statistics. All-atom Clashscore : 6.42 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.27 % Favored : 98.73 % Rotamer: Outliers : 3.48 % Allowed : 22.62 % Favored : 73.90 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.88 (0.14), residues: 3300 helix: 3.67 (0.13), residues: 1150 sheet: -1.03 (0.28), residues: 350 loop : -1.25 (0.13), residues: 1800 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.001 TRP B 101 PHE 0.018 0.002 PHE S 22 TYR 0.023 0.001 TYR A 112 ARG 0.006 0.000 ARG E 61 Details of bonding type rmsd link_TRANS : bond 0.00092 ( 175) link_TRANS : angle 0.35918 ( 525) link_BETA1-4 : bond 0.00488 ( 50) link_BETA1-4 : angle 1.60163 ( 150) hydrogen bonds : bond 0.04346 ( 1851) hydrogen bonds : angle 4.82376 ( 5367) covalent geometry : bond 0.00262 (32899) covalent geometry : angle 0.53883 (44735) Misc. bond : bond 0.00148 ( 51) *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6600 Ramachandran restraints generated. 3300 Oldfield, 0 Emsley, 3300 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6600 Ramachandran restraints generated. 3300 Oldfield, 0 Emsley, 3300 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 735 residues out of total 3075 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 107 poor density : 628 time to evaluate : 3.529 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 25 MET cc_start: 0.8792 (mtt) cc_final: 0.8488 (mtm) REVERT: B 162 GLU cc_start: 0.7311 (OUTLIER) cc_final: 0.6925 (mm-30) REVERT: C 77 ASP cc_start: 0.8458 (t70) cc_final: 0.8111 (t0) REVERT: C 174 LYS cc_start: 0.9215 (mtpp) cc_final: 0.8908 (mtmm) REVERT: D 66 SER cc_start: 0.8779 (t) cc_final: 0.8462 (p) REVERT: D 90 ASP cc_start: 0.8518 (t0) cc_final: 0.8292 (t0) REVERT: E 50 THR cc_start: 0.8524 (m) cc_final: 0.8308 (m) REVERT: F 16 ILE cc_start: 0.7699 (OUTLIER) cc_final: 0.7185 (mm) REVERT: F 53 GLU cc_start: 0.8661 (OUTLIER) cc_final: 0.8185 (mt-10) REVERT: F 100 GLN cc_start: 0.9119 (OUTLIER) cc_final: 0.8437 (tt0) REVERT: G 53 GLU cc_start: 0.8480 (OUTLIER) cc_final: 0.8200 (mt-10) REVERT: G 181 VAL cc_start: 0.7725 (t) cc_final: 0.7420 (t) REVERT: G 183 GLU cc_start: 0.6157 (OUTLIER) cc_final: 0.5896 (mp0) REVERT: H 149 TYR cc_start: 0.8131 (t80) cc_final: 0.7375 (t80) REVERT: L 78 TYR cc_start: 0.8916 (m-80) cc_final: 0.8218 (m-80) REVERT: N 53 GLU cc_start: 0.7751 (mt-10) cc_final: 0.7391 (mt-10) REVERT: N 122 GLU cc_start: 0.7887 (OUTLIER) cc_final: 0.7511 (tp30) REVERT: O 140 GLN cc_start: 0.8548 (OUTLIER) cc_final: 0.8269 (tp-100) REVERT: Q 25 MET cc_start: 0.7801 (mtp) cc_final: 0.7591 (mtt) REVERT: Q 100 GLN cc_start: 0.9001 (tt0) cc_final: 0.8677 (tt0) REVERT: Q 142 ASP cc_start: 0.8784 (m-30) cc_final: 0.8325 (m-30) REVERT: R 189 ASN cc_start: 0.7537 (t0) cc_final: 0.7286 (t0) REVERT: S 100 GLN cc_start: 0.8692 (tt0) cc_final: 0.8320 (tt0) REVERT: T 25 MET cc_start: 0.8425 (mmm) cc_final: 0.8216 (mmm) REVERT: U 25 MET cc_start: 0.7738 (mmm) cc_final: 0.7465 (mmm) REVERT: V 142 ASP cc_start: 0.8210 (OUTLIER) cc_final: 0.7929 (m-30) REVERT: W 53 GLU cc_start: 0.8190 (OUTLIER) cc_final: 0.7402 (mt-10) REVERT: W 148 MET cc_start: 0.9214 (mtm) cc_final: 0.8831 (mtm) REVERT: X 122 GLU cc_start: 0.7569 (tm-30) cc_final: 0.7148 (tm-30) REVERT: Y 111 THR cc_start: 0.8940 (m) cc_final: 0.8599 (p) outliers start: 107 outliers final: 84 residues processed: 698 average time/residue: 0.3847 time to fit residues: 448.3347 Evaluate side-chains 690 residues out of total 3075 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 94 poor density : 596 time to evaluate : 3.938 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 165 LEU Chi-restraints excluded: chain B residue 55 SER Chi-restraints excluded: chain B residue 80 ASN Chi-restraints excluded: chain B residue 101 TRP Chi-restraints excluded: chain B residue 162 GLU Chi-restraints excluded: chain B residue 166 THR Chi-restraints excluded: chain B residue 169 THR Chi-restraints excluded: chain B residue 191 VAL Chi-restraints excluded: chain C residue 111 THR Chi-restraints excluded: chain C residue 147 ILE Chi-restraints excluded: chain C residue 163 VAL Chi-restraints excluded: chain C residue 170 GLN Chi-restraints excluded: chain C residue 191 VAL Chi-restraints excluded: chain D residue 53 GLU Chi-restraints excluded: chain D residue 76 VAL Chi-restraints excluded: chain D residue 110 LEU Chi-restraints excluded: chain D residue 136 VAL Chi-restraints excluded: chain D residue 157 LEU Chi-restraints excluded: chain D residue 173 SER Chi-restraints excluded: chain E residue 18 THR Chi-restraints excluded: chain E residue 71 VAL Chi-restraints excluded: chain E residue 149 TYR Chi-restraints excluded: chain E residue 169 THR Chi-restraints excluded: chain E residue 173 SER Chi-restraints excluded: chain E residue 174 LYS Chi-restraints excluded: chain F residue 16 ILE Chi-restraints excluded: chain F residue 53 GLU Chi-restraints excluded: chain F residue 55 SER Chi-restraints excluded: chain F residue 100 GLN Chi-restraints excluded: chain F residue 163 VAL Chi-restraints excluded: chain F residue 166 THR Chi-restraints excluded: chain F residue 170 GLN Chi-restraints excluded: chain G residue 53 GLU Chi-restraints excluded: chain G residue 55 SER Chi-restraints excluded: chain G residue 125 THR Chi-restraints excluded: chain G residue 183 GLU Chi-restraints excluded: chain H residue 97 SER Chi-restraints excluded: chain H residue 111 THR Chi-restraints excluded: chain H residue 125 THR Chi-restraints excluded: chain I residue 55 SER Chi-restraints excluded: chain I residue 138 VAL Chi-restraints excluded: chain I residue 170 GLN Chi-restraints excluded: chain K residue 26 VAL Chi-restraints excluded: chain K residue 71 VAL Chi-restraints excluded: chain K residue 90 ASP Chi-restraints excluded: chain L residue 27 LEU Chi-restraints excluded: chain L residue 173 SER Chi-restraints excluded: chain L residue 184 SER Chi-restraints excluded: chain M residue 53 GLU Chi-restraints excluded: chain M residue 97 SER Chi-restraints excluded: chain M residue 138 VAL Chi-restraints excluded: chain M residue 149 TYR Chi-restraints excluded: chain M residue 166 THR Chi-restraints excluded: chain M residue 170 GLN Chi-restraints excluded: chain N residue 50 THR Chi-restraints excluded: chain N residue 122 GLU Chi-restraints excluded: chain N residue 139 ASP Chi-restraints excluded: chain O residue 55 SER Chi-restraints excluded: chain O residue 100 GLN Chi-restraints excluded: chain O residue 140 GLN Chi-restraints excluded: chain O residue 166 THR Chi-restraints excluded: chain P residue 55 SER Chi-restraints excluded: chain P residue 111 THR Chi-restraints excluded: chain P residue 136 VAL Chi-restraints excluded: chain P residue 139 ASP Chi-restraints excluded: chain Q residue 138 VAL Chi-restraints excluded: chain Q residue 169 THR Chi-restraints excluded: chain Q residue 173 SER Chi-restraints excluded: chain Q residue 184 SER Chi-restraints excluded: chain R residue 14 VAL Chi-restraints excluded: chain R residue 176 THR Chi-restraints excluded: chain S residue 44 GLN Chi-restraints excluded: chain S residue 48 SER Chi-restraints excluded: chain S residue 81 LEU Chi-restraints excluded: chain S residue 91 ASN Chi-restraints excluded: chain S residue 173 SER Chi-restraints excluded: chain S residue 185 LEU Chi-restraints excluded: chain T residue 27 LEU Chi-restraints excluded: chain T residue 90 ASP Chi-restraints excluded: chain T residue 138 VAL Chi-restraints excluded: chain U residue 138 VAL Chi-restraints excluded: chain U residue 167 VAL Chi-restraints excluded: chain V residue 142 ASP Chi-restraints excluded: chain V residue 180 GLN Chi-restraints excluded: chain W residue 53 GLU Chi-restraints excluded: chain W residue 90 ASP Chi-restraints excluded: chain W residue 110 LEU Chi-restraints excluded: chain W residue 128 SER Chi-restraints excluded: chain W residue 184 SER Chi-restraints excluded: chain Y residue 62 ILE Chi-restraints excluded: chain Y residue 138 VAL Chi-restraints excluded: chain Y residue 165 LEU Chi-restraints excluded: chain Y residue 176 THR Chi-restraints excluded: chain Y residue 185 LEU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 300 random chunks: chunk 154 optimal weight: 6.9990 chunk 81 optimal weight: 10.0000 chunk 202 optimal weight: 0.0050 chunk 89 optimal weight: 10.0000 chunk 184 optimal weight: 3.9990 chunk 222 optimal weight: 2.9990 chunk 115 optimal weight: 2.9990 chunk 299 optimal weight: 0.7980 chunk 75 optimal weight: 0.5980 chunk 188 optimal weight: 10.0000 chunk 284 optimal weight: 10.0000 overall best weight: 1.4798 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** C 13 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 70 ASN E 60 ASN J 63 ASN ** K 13 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 13 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3763 r_free = 0.3763 target = 0.135961 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 43)----------------| | r_work = 0.3432 r_free = 0.3432 target = 0.110679 restraints weight = 45228.489| |-----------------------------------------------------------------------------| r_work (start): 0.3436 rms_B_bonded: 2.62 r_work: 0.3328 rms_B_bonded: 2.90 restraints_weight: 0.5000 r_work: 0.3191 rms_B_bonded: 4.85 restraints_weight: 0.2500 r_work (final): 0.3191 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8453 moved from start: 0.3606 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.051 33175 Z= 0.162 Angle : 0.572 14.616 45410 Z= 0.289 Chirality : 0.040 0.201 6056 Planarity : 0.003 0.034 5405 Dihedral : 4.817 36.615 6481 Min Nonbonded Distance : 2.198 Molprobity Statistics. All-atom Clashscore : 6.48 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.30 % Favored : 98.70 % Rotamer: Outliers : 3.51 % Allowed : 23.20 % Favored : 73.28 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.80 (0.14), residues: 3300 helix: 3.54 (0.13), residues: 1150 sheet: -1.06 (0.28), residues: 350 loop : -1.25 (0.13), residues: 1800 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.002 TRP A 101 PHE 0.016 0.002 PHE S 22 TYR 0.019 0.001 TYR S 112 ARG 0.007 0.000 ARG I 61 Details of bonding type rmsd link_TRANS : bond 0.00141 ( 175) link_TRANS : angle 0.39803 ( 525) link_BETA1-4 : bond 0.00429 ( 50) link_BETA1-4 : angle 1.56876 ( 150) hydrogen bonds : bond 0.04611 ( 1851) hydrogen bonds : angle 4.89367 ( 5367) covalent geometry : bond 0.00377 (32899) covalent geometry : angle 0.56764 (44735) Misc. bond : bond 0.00150 ( 51) ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6600 Ramachandran restraints generated. 3300 Oldfield, 0 Emsley, 3300 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6600 Ramachandran restraints generated. 3300 Oldfield, 0 Emsley, 3300 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 708 residues out of total 3075 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 108 poor density : 600 time to evaluate : 3.339 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 25 MET cc_start: 0.8803 (mtt) cc_final: 0.8509 (mtm) REVERT: B 145 LYS cc_start: 0.7952 (ttmt) cc_final: 0.7690 (ttmt) REVERT: B 162 GLU cc_start: 0.7351 (OUTLIER) cc_final: 0.7008 (mm-30) REVERT: C 42 TYR cc_start: 0.8307 (t80) cc_final: 0.8088 (t80) REVERT: C 77 ASP cc_start: 0.8475 (t70) cc_final: 0.8121 (t0) REVERT: C 174 LYS cc_start: 0.9234 (mtpp) cc_final: 0.8928 (mtmm) REVERT: D 66 SER cc_start: 0.8747 (t) cc_final: 0.8444 (p) REVERT: D 90 ASP cc_start: 0.8497 (t0) cc_final: 0.8270 (t0) REVERT: E 50 THR cc_start: 0.8562 (m) cc_final: 0.8346 (m) REVERT: F 16 ILE cc_start: 0.7805 (OUTLIER) cc_final: 0.7205 (mm) REVERT: F 53 GLU cc_start: 0.8662 (OUTLIER) cc_final: 0.8162 (mt-10) REVERT: F 100 GLN cc_start: 0.9130 (OUTLIER) cc_final: 0.8424 (tt0) REVERT: G 53 GLU cc_start: 0.8486 (OUTLIER) cc_final: 0.8206 (mt-10) REVERT: G 181 VAL cc_start: 0.7729 (t) cc_final: 0.7433 (t) REVERT: G 183 GLU cc_start: 0.6209 (OUTLIER) cc_final: 0.5946 (mp0) REVERT: H 149 TYR cc_start: 0.8181 (t80) cc_final: 0.7390 (t80) REVERT: L 78 TYR cc_start: 0.8950 (m-80) cc_final: 0.8260 (m-80) REVERT: N 53 GLU cc_start: 0.7793 (mt-10) cc_final: 0.7396 (mt-10) REVERT: N 122 GLU cc_start: 0.7928 (OUTLIER) cc_final: 0.7546 (tp30) REVERT: O 140 GLN cc_start: 0.8525 (OUTLIER) cc_final: 0.8245 (tp-100) REVERT: P 91 ASN cc_start: 0.9144 (m110) cc_final: 0.8856 (m-40) REVERT: Q 100 GLN cc_start: 0.9005 (tt0) cc_final: 0.8662 (tt0) REVERT: Q 142 ASP cc_start: 0.8817 (m-30) cc_final: 0.8347 (m-30) REVERT: R 189 ASN cc_start: 0.7587 (t0) cc_final: 0.7338 (t0) REVERT: U 25 MET cc_start: 0.7770 (mmm) cc_final: 0.7483 (mmm) REVERT: V 142 ASP cc_start: 0.8231 (OUTLIER) cc_final: 0.7919 (m-30) REVERT: W 53 GLU cc_start: 0.8215 (OUTLIER) cc_final: 0.7438 (mt-10) REVERT: W 148 MET cc_start: 0.9256 (mtm) cc_final: 0.8869 (mtm) REVERT: X 25 MET cc_start: 0.4943 (tpt) cc_final: 0.4164 (tpt) REVERT: X 122 GLU cc_start: 0.7598 (tm-30) cc_final: 0.7125 (tm-30) REVERT: X 183 GLU cc_start: 0.8126 (mm-30) cc_final: 0.7846 (mm-30) outliers start: 108 outliers final: 93 residues processed: 671 average time/residue: 0.4242 time to fit residues: 475.9321 Evaluate side-chains 695 residues out of total 3075 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 103 poor density : 592 time to evaluate : 3.156 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 165 LEU Chi-restraints excluded: chain B residue 55 SER Chi-restraints excluded: chain B residue 80 ASN Chi-restraints excluded: chain B residue 101 TRP Chi-restraints excluded: chain B residue 162 GLU Chi-restraints excluded: chain B residue 166 THR Chi-restraints excluded: chain B residue 169 THR Chi-restraints excluded: chain B residue 191 VAL Chi-restraints excluded: chain C residue 111 THR Chi-restraints excluded: chain C residue 147 ILE Chi-restraints excluded: chain C residue 163 VAL Chi-restraints excluded: chain C residue 170 GLN Chi-restraints excluded: chain C residue 191 VAL Chi-restraints excluded: chain D residue 53 GLU Chi-restraints excluded: chain D residue 76 VAL Chi-restraints excluded: chain D residue 110 LEU Chi-restraints excluded: chain D residue 111 THR Chi-restraints excluded: chain D residue 136 VAL Chi-restraints excluded: chain D residue 148 MET Chi-restraints excluded: chain D residue 157 LEU Chi-restraints excluded: chain D residue 173 SER Chi-restraints excluded: chain E residue 18 THR Chi-restraints excluded: chain E residue 71 VAL Chi-restraints excluded: chain E residue 149 TYR Chi-restraints excluded: chain E residue 169 THR Chi-restraints excluded: chain E residue 173 SER Chi-restraints excluded: chain E residue 174 LYS Chi-restraints excluded: chain F residue 16 ILE Chi-restraints excluded: chain F residue 53 GLU Chi-restraints excluded: chain F residue 55 SER Chi-restraints excluded: chain F residue 100 GLN Chi-restraints excluded: chain F residue 163 VAL Chi-restraints excluded: chain F residue 166 THR Chi-restraints excluded: chain F residue 170 GLN Chi-restraints excluded: chain G residue 53 GLU Chi-restraints excluded: chain G residue 55 SER Chi-restraints excluded: chain G residue 125 THR Chi-restraints excluded: chain G residue 183 GLU Chi-restraints excluded: chain H residue 62 ILE Chi-restraints excluded: chain H residue 90 ASP Chi-restraints excluded: chain H residue 97 SER Chi-restraints excluded: chain H residue 111 THR Chi-restraints excluded: chain H residue 125 THR Chi-restraints excluded: chain I residue 55 SER Chi-restraints excluded: chain I residue 138 VAL Chi-restraints excluded: chain I residue 170 GLN Chi-restraints excluded: chain J residue 90 ASP Chi-restraints excluded: chain K residue 26 VAL Chi-restraints excluded: chain K residue 71 VAL Chi-restraints excluded: chain K residue 90 ASP Chi-restraints excluded: chain K residue 147 ILE Chi-restraints excluded: chain L residue 27 LEU Chi-restraints excluded: chain L residue 170 GLN Chi-restraints excluded: chain L residue 173 SER Chi-restraints excluded: chain L residue 184 SER Chi-restraints excluded: chain M residue 53 GLU Chi-restraints excluded: chain M residue 97 SER Chi-restraints excluded: chain M residue 138 VAL Chi-restraints excluded: chain M residue 149 TYR Chi-restraints excluded: chain M residue 166 THR Chi-restraints excluded: chain M residue 170 GLN Chi-restraints excluded: chain M residue 184 SER Chi-restraints excluded: chain N residue 50 THR Chi-restraints excluded: chain N residue 122 GLU Chi-restraints excluded: chain O residue 55 SER Chi-restraints excluded: chain O residue 62 ILE Chi-restraints excluded: chain O residue 97 SER Chi-restraints excluded: chain O residue 100 GLN Chi-restraints excluded: chain O residue 140 GLN Chi-restraints excluded: chain O residue 166 THR Chi-restraints excluded: chain P residue 55 SER Chi-restraints excluded: chain P residue 111 THR Chi-restraints excluded: chain P residue 136 VAL Chi-restraints excluded: chain P residue 139 ASP Chi-restraints excluded: chain Q residue 138 VAL Chi-restraints excluded: chain Q residue 169 THR Chi-restraints excluded: chain Q residue 173 SER Chi-restraints excluded: chain Q residue 184 SER Chi-restraints excluded: chain R residue 14 VAL Chi-restraints excluded: chain R residue 176 THR Chi-restraints excluded: chain S residue 44 GLN Chi-restraints excluded: chain S residue 48 SER Chi-restraints excluded: chain S residue 81 LEU Chi-restraints excluded: chain S residue 91 ASN Chi-restraints excluded: chain S residue 173 SER Chi-restraints excluded: chain S residue 185 LEU Chi-restraints excluded: chain T residue 27 LEU Chi-restraints excluded: chain T residue 90 ASP Chi-restraints excluded: chain T residue 138 VAL Chi-restraints excluded: chain U residue 138 VAL Chi-restraints excluded: chain U residue 167 VAL Chi-restraints excluded: chain V residue 142 ASP Chi-restraints excluded: chain V residue 180 GLN Chi-restraints excluded: chain W residue 53 GLU Chi-restraints excluded: chain W residue 90 ASP Chi-restraints excluded: chain W residue 110 LEU Chi-restraints excluded: chain W residue 128 SER Chi-restraints excluded: chain W residue 184 SER Chi-restraints excluded: chain Y residue 62 ILE Chi-restraints excluded: chain Y residue 138 VAL Chi-restraints excluded: chain Y residue 165 LEU Chi-restraints excluded: chain Y residue 176 THR Chi-restraints excluded: chain Y residue 185 LEU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 300 random chunks: chunk 3 optimal weight: 0.7980 chunk 54 optimal weight: 6.9990 chunk 164 optimal weight: 7.9990 chunk 40 optimal weight: 0.7980 chunk 43 optimal weight: 0.7980 chunk 206 optimal weight: 0.7980 chunk 23 optimal weight: 10.0000 chunk 176 optimal weight: 10.0000 chunk 145 optimal weight: 0.9990 chunk 119 optimal weight: 0.3980 chunk 39 optimal weight: 0.9990 overall best weight: 0.7180 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** C 13 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 70 ASN E 60 ASN ** K 13 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 38 ASN U 13 GLN ** W 13 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3791 r_free = 0.3791 target = 0.137876 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 48)----------------| | r_work = 0.3468 r_free = 0.3468 target = 0.113174 restraints weight = 44735.057| |-----------------------------------------------------------------------------| r_work (start): 0.3470 rms_B_bonded: 2.54 r_work: 0.3363 rms_B_bonded: 2.84 restraints_weight: 0.5000 r_work: 0.3227 rms_B_bonded: 4.76 restraints_weight: 0.2500 r_work (final): 0.3227 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8458 moved from start: 0.3680 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.059 33175 Z= 0.119 Angle : 0.544 14.792 45410 Z= 0.277 Chirality : 0.039 0.199 6056 Planarity : 0.003 0.035 5405 Dihedral : 4.743 43.059 6481 Min Nonbonded Distance : 2.249 Molprobity Statistics. All-atom Clashscore : 6.81 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.00 % Favored : 99.00 % Rotamer: Outliers : 3.29 % Allowed : 23.46 % Favored : 73.25 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.91 (0.14), residues: 3300 helix: 3.66 (0.13), residues: 1150 sheet: -0.99 (0.29), residues: 350 loop : -1.21 (0.13), residues: 1800 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.001 TRP R 101 PHE 0.018 0.002 PHE S 22 TYR 0.019 0.001 TYR U 42 ARG 0.008 0.000 ARG I 61 Details of bonding type rmsd link_TRANS : bond 0.00086 ( 175) link_TRANS : angle 0.37010 ( 525) link_BETA1-4 : bond 0.00472 ( 50) link_BETA1-4 : angle 1.45509 ( 150) hydrogen bonds : bond 0.04302 ( 1851) hydrogen bonds : angle 4.79371 ( 5367) covalent geometry : bond 0.00260 (32899) covalent geometry : angle 0.54031 (44735) Misc. bond : bond 0.00153 ( 51) Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 17507.07 seconds wall clock time: 303 minutes 54.94 seconds (18234.94 seconds total)