Starting phenix.real_space_refine on Sat Jun 28 09:52:56 2025 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/9esm_19943/06_2025/9esm_19943.cif Found real_map, /net/cci-nas-00/data/ceres_data/9esm_19943/06_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_19943/06_2025/9esm_19943.map" default_real_map = "/net/cci-nas-00/data/ceres_data/9esm_19943/06_2025/9esm_19943.map" model { file = "/net/cci-nas-00/data/ceres_data/9esm_19943/06_2025/9esm_19943.cif" } default_model = "/net/cci-nas-00/data/ceres_data/9esm_19943/06_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-5710/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: 19.85, per 1000 atoms: 0.61 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: 9.04 Conformation dependent library (CDL) restraints added in 3.3 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: 4.91 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: 13.63 Time building geometry restraints manager: 10.44 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: 6.640 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.030 Extract box with map and model: 1.330 Check model and map are aligned: 0.250 Set scattering table: 0.340 Process input model: 74.900 Find NCS groups from input model: 3.450 Set up NCS constraints: 0.470 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.010 Load rotamer database and sin/cos tables:3.020 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 90.440 ------------------------------------------------------------------------------- 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 : 3.559 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: 0.4336 time to fit residues: 462.5576 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 : 3.596 ------------------------------------------------------------------------------- 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 = 0.113657 restraints weight = 45360.868| |-----------------------------------------------------------------------------| r_work (start): 0.3500 rms_B_bonded: 2.68 r_work: 0.3390 rms_B_bonded: 2.98 restraints_weight: 0.5000 r_work: 0.3252 rms_B_bonded: 4.98 restraints_weight: 0.2500 r_work (final): 0.3252 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8378 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 : 3.323 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: 0.8821 (mtt) cc_final: 0.8409 (mtm) REVERT: B 111 THR cc_start: 0.7982 (OUTLIER) cc_final: 0.7735 (t) REVERT: B 162 GLU cc_start: 0.7136 (OUTLIER) cc_final: 0.6404 (mm-30) REVERT: C 78 TYR cc_start: 0.8863 (m-80) cc_final: 0.8598 (m-80) REVERT: F 16 ILE cc_start: 0.8222 (OUTLIER) cc_final: 0.7592 (mm) REVERT: F 100 GLN cc_start: 0.8936 (OUTLIER) cc_final: 0.8340 (tt0) REVERT: G 149 TYR cc_start: 0.8010 (t80) cc_final: 0.7609 (t80) REVERT: K 59 SER cc_start: 0.9304 (m) cc_final: 0.9040 (m) REVERT: L 78 TYR cc_start: 0.8865 (m-80) cc_final: 0.8277 (m-80) REVERT: N 122 GLU cc_start: 0.7857 (mm-30) cc_final: 0.7496 (tp30) REVERT: N 147 ILE cc_start: 0.7991 (OUTLIER) cc_final: 0.7679 (mt) REVERT: N 171 TYR cc_start: 0.8376 (m-80) cc_final: 0.8109 (m-80) REVERT: Q 142 ASP cc_start: 0.8674 (m-30) cc_final: 0.8172 (m-30) REVERT: S 61 ARG cc_start: 0.8321 (ttm110) cc_final: 0.8105 (ttm110) REVERT: S 63 ASN cc_start: 0.8823 (m-40) cc_final: 0.8617 (m-40) REVERT: T 61 ARG cc_start: 0.8497 (ttm110) cc_final: 0.8074 (mtp-110) REVERT: V 180 GLN cc_start: 0.8240 (OUTLIER) cc_final: 0.7840 (tp40) REVERT: W 25 MET cc_start: 0.7559 (mpp) cc_final: 0.7255 (mpp) REVERT: W 38 ASN cc_start: 0.8008 (m-40) cc_final: 0.7746 (m-40) REVERT: Y 52 GLU cc_start: 0.7440 (OUTLIER) cc_final: 0.7187 (mp0) REVERT: Y 139 ASP cc_start: 0.7634 (m-30) cc_final: 0.7411 (m-30) outliers start: 130 outliers final: 67 residues processed: 718 average time/residue: 0.4092 time to fit residues: 485.3762 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 : 3.343 ------------------------------------------------------------------------------- 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 S 63 ASN ** W 13 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 63 ASN X 63 ASN Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3802 r_free = 0.3802 target = 0.138347 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 47)----------------| | r_work = 0.3464 r_free = 0.3464 target = 0.112642 restraints weight = 45353.799| |-----------------------------------------------------------------------------| r_work (start): 0.3467 rms_B_bonded: 2.69 r_work: 0.3356 rms_B_bonded: 2.99 restraints_weight: 0.5000 r_work (final): 0.3356 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8372 moved from start: 0.2139 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.062 33175 Z= 0.183 Angle : 0.587 11.257 45410 Z= 0.297 Chirality : 0.041 0.217 6056 Planarity : 0.003 0.045 5405 Dihedral : 10.723 89.880 6481 Min Nonbonded Distance : 2.184 Molprobity Statistics. All-atom Clashscore : 6.23 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.39 % Favored : 98.61 % Rotamer: Outliers : 4.62 % Allowed : 20.11 % Favored : 75.27 % 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: -1.25 (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 0.017 0.001 TYR J 78 ARG 0.006 0.001 ARG M 61 Details of bonding type rmsd link_TRANS : bond 0.00160 ( 175) link_TRANS : angle 0.35814 ( 525) link_BETA1-4 : bond 0.00544 ( 50) link_BETA1-4 : angle 2.22740 ( 150) hydrogen bonds : bond 0.05582 ( 1851) hydrogen bonds : angle 5.39045 ( 5367) covalent geometry : bond 0.00423 (32899) covalent geometry : angle 0.57590 (44735) Misc. bond : bond 0.00118 ( 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 757 residues out of total 3075 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 142 poor density : 615 time to evaluate : 3.225 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: 0.8807 (mtt) cc_final: 0.8462 (mtm) REVERT: B 111 THR cc_start: 0.7781 (OUTLIER) cc_final: 0.7571 (t) REVERT: B 162 GLU cc_start: 0.7186 (OUTLIER) cc_final: 0.6565 (mm-30) REVERT: C 78 TYR cc_start: 0.8844 (m-80) cc_final: 0.8577 (m-80) REVERT: D 16 ILE cc_start: 0.8130 (OUTLIER) cc_final: 0.7713 (mm) REVERT: F 16 ILE cc_start: 0.8066 (OUTLIER) cc_final: 0.7430 (mm) REVERT: F 53 GLU cc_start: 0.8625 (OUTLIER) cc_final: 0.7923 (mt-10) REVERT: F 100 GLN cc_start: 0.8948 (OUTLIER) cc_final: 0.8383 (tt0) REVERT: G 145 LYS cc_start: 0.8536 (OUTLIER) cc_final: 0.8264 (tmtt) REVERT: G 149 TYR cc_start: 0.8000 (t80) cc_final: 0.7680 (t80) REVERT: G 183 GLU cc_start: 0.6071 (OUTLIER) cc_final: 0.5865 (mp0) REVERT: H 149 TYR cc_start: 0.7933 (t80) cc_final: 0.7275 (t80) REVERT: K 59 SER cc_start: 0.9240 (m) cc_final: 0.8970 (m) REVERT: L 78 TYR cc_start: 0.8824 (m-80) cc_final: 0.8091 (m-80) REVERT: M 189 ASN cc_start: 0.7281 (m-40) cc_final: 0.6935 (t0) REVERT: N 16 ILE cc_start: 0.8232 (OUTLIER) cc_final: 0.7840 (mm) REVERT: N 122 GLU cc_start: 0.7775 (OUTLIER) cc_final: 0.7489 (tp30) REVERT: Q 78 TYR cc_start: 0.8608 (m-80) cc_final: 0.8408 (m-80) REVERT: Q 100 GLN cc_start: 0.8987 (tt0) cc_final: 0.8762 (tt0) REVERT: Q 142 ASP cc_start: 0.8581 (m-30) cc_final: 0.8140 (m-30) REVERT: S 63 ASN cc_start: 0.8770 (m110) cc_final: 0.8542 (m-40) REVERT: S 100 GLN cc_start: 0.8788 (OUTLIER) cc_final: 0.8515 (tt0) REVERT: T 68 TYR cc_start: 0.7787 (p90) cc_final: 0.7558 (p90) REVERT: V 142 ASP cc_start: 0.8003 (OUTLIER) cc_final: 0.7716 (m-30) REVERT: W 38 ASN cc_start: 0.7969 (m-40) cc_final: 0.7712 (m-40) REVERT: Y 100 GLN cc_start: 0.8098 (mm110) cc_final: 0.7777 (mm110) outliers start: 142 outliers final: 78 residues processed: 711 average time/residue: 0.4369 time to fit residues: 523.8724 Evaluate side-chains 665 residues out of total 3075 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 90 poor density : 575 time to evaluate : 3.244 ------------------------------------------------------------------------------- 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 173 SER 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 100 GLN Chi-restraints excluded: chain V residue 111 THR 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 90 ASP Chi-restraints excluded: chain Y residue 138 VAL Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 300 random chunks: chunk 132 optimal weight: 0.6980 chunk 189 optimal weight: 5.9990 chunk 205 optimal weight: 0.8980 chunk 153 optimal weight: 5.9990 chunk 62 optimal weight: 0.8980 chunk 221 optimal weight: 3.9990 chunk 297 optimal weight: 6.9990 chunk 222 optimal weight: 5.9990 chunk 86 optimal weight: 1.9990 chunk 238 optimal weight: 0.9990 chunk 157 optimal weight: 0.7980 overall best weight: 0.8582 ------------------------------------------------------------------------------- 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 = 0.3832 r_free = 0.3832 target = 0.141174 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 52)----------------| | r_work = 0.3503 r_free = 0.3503 target = 0.115678 restraints weight = 45364.821| |-----------------------------------------------------------------------------| r_work (start): 0.3496 rms_B_bonded: 2.66 r_work: 0.3386 rms_B_bonded: 2.96 restraints_weight: 0.5000 r_work: 0.3248 rms_B_bonded: 4.97 restraints_weight: 0.2500 r_work (final): 0.3248 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8391 moved from start: 0.2495 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.033 33175 Z= 0.126 Angle : 0.539 12.065 45410 Z= 0.272 Chirality : 0.039 0.189 6056 Planarity : 0.003 0.035 5405 Dihedral : 8.298 80.796 6481 Min Nonbonded Distance : 2.264 Molprobity Statistics. All-atom Clashscore : 6.17 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.27 % Favored : 98.73 % Rotamer: Outliers : 4.07 % Allowed : 19.98 % Favored : 75.95 % 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: 0.82 (0.14), residues: 3300 helix: 3.62 (0.13), residues: 1150 sheet: -1.13 (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 0.017 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 0.00102 ( 175) link_TRANS : angle 0.33528 ( 525) link_BETA1-4 : bond 0.00451 ( 50) link_BETA1-4 : angle 2.01273 ( 150) hydrogen bonds : bond 0.04720 ( 1851) hydrogen bonds : angle 5.02638 ( 5367) covalent geometry : bond 0.00272 (32899) covalent geometry : angle 0.52896 (44735) Misc. bond : bond 0.00144 ( 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: 125 poor density : 635 time to evaluate : 3.119 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 46 LYS cc_start: 0.7409 (OUTLIER) cc_final: 0.6671 (tmtt) REVERT: B 25 MET cc_start: 0.8783 (mtt) cc_final: 0.8448 (mtm) REVERT: B 111 THR cc_start: 0.7803 (OUTLIER) cc_final: 0.7561 (t) REVERT: B 162 GLU cc_start: 0.7207 (OUTLIER) cc_final: 0.6771 (mm-30) REVERT: C 78 TYR cc_start: 0.8840 (m-80) cc_final: 0.8596 (m-80) REVERT: C 174 LYS cc_start: 0.9150 (mtpp) cc_final: 0.8830 (mtmm) REVERT: D 66 SER cc_start: 0.8814 (t) cc_final: 0.8412 (p) REVERT: E 50 THR cc_start: 0.8656 (m) cc_final: 0.8406 (m) REVERT: F 16 ILE cc_start: 0.7945 (OUTLIER) cc_final: 0.7406 (mm) REVERT: F 53 GLU cc_start: 0.8632 (OUTLIER) cc_final: 0.7936 (mt-10) REVERT: F 100 GLN cc_start: 0.9040 (OUTLIER) cc_final: 0.8408 (tt0) REVERT: G 53 GLU cc_start: 0.8510 (OUTLIER) cc_final: 0.8222 (mt-10) REVERT: G 145 LYS cc_start: 0.8499 (OUTLIER) cc_final: 0.8246 (tmtt) REVERT: G 149 TYR cc_start: 0.8007 (t80) cc_final: 0.7704 (t80) REVERT: G 183 GLU cc_start: 0.6273 (OUTLIER) cc_final: 0.6037 (mp0) REVERT: H 21 VAL cc_start: 0.9104 (OUTLIER) cc_final: 0.8684 (m) REVERT: H 149 TYR cc_start: 0.8087 (t80) cc_final: 0.7545 (t80) REVERT: K 59 SER cc_start: 0.9136 (m) cc_final: 0.8862 (m) REVERT: K 142 ASP cc_start: 0.8753 (m-30) cc_final: 0.8550 (m-30) REVERT: L 78 TYR cc_start: 0.8932 (m-80) cc_final: 0.8261 (m-80) REVERT: M 189 ASN cc_start: 0.7358 (m-40) cc_final: 0.6819 (t0) REVERT: N 122 GLU cc_start: 0.7845 (OUTLIER) cc_final: 0.7522 (tp30) REVERT: P 91 ASN cc_start: 0.9159 (m110) cc_final: 0.8896 (m-40) REVERT: Q 100 GLN cc_start: 0.9093 (tt0) cc_final: 0.8822 (tt0) REVERT: Q 142 ASP cc_start: 0.8706 (m-30) cc_final: 0.8179 (m-30) REVERT: S 63 ASN cc_start: 0.8944 (m110) cc_final: 0.8721 (m-40) REVERT: S 100 GLN cc_start: 0.8803 (OUTLIER) cc_final: 0.8595 (tt0) REVERT: T 25 MET cc_start: 0.8170 (mmm) cc_final: 0.7955 (mmm) REVERT: T 68 TYR cc_start: 0.7878 (p90) cc_final: 0.7649 (p90) REVERT: V 100 GLN cc_start: 0.8422 (OUTLIER) cc_final: 0.8192 (tt0) REVERT: V 184 SER cc_start: 0.8397 (OUTLIER) cc_final: 0.8190 (m) REVERT: W 38 ASN cc_start: 0.7904 (m-40) cc_final: 0.7562 (m-40) REVERT: Y 139 ASP cc_start: 0.8037 (m-30) cc_final: 0.7096 (m-30) outliers start: 125 outliers final: 76 residues processed: 718 average time/residue: 0.4008 time to fit residues: 476.5281 Evaluate side-chains 684 residues out of total 3075 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 90 poor density : 594 time to evaluate : 3.355 ------------------------------------------------------------------------------- Set rotamer restraints ********************** 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 170 GLN Chi-restraints excluded: chain C residue 191 VAL 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 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 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 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 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 184 SER Chi-restraints excluded: chain R residue 14 VAL 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 138 VAL Chi-restraints excluded: chain V residue 44 GLN Chi-restraints excluded: chain V residue 100 GLN 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 Chi-restraints excluded: chain Y residue 176 THR 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: 6.9990 chunk 82 optimal weight: 5.9990 chunk 79 optimal weight: 0.9990 chunk 113 optimal weight: 6.9990 chunk 225 optimal weight: 8.9990 chunk 281 optimal weight: 0.9990 chunk 215 optimal weight: 0.6980 chunk 120 optimal weight: 2.9990 chunk 140 optimal weight: 7.9990 chunk 1 optimal weight: 7.9990 overall best weight: 2.1388 ------------------------------------------------------------------------------- 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** C 38 ASN D 70 ASN E 60 ASN J 63 ASN ** K 13 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 63 ASN P 63 ASN Q 60 ASN S 13 GLN S 38 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: 11 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3736 r_free = 0.3736 target = 0.133963 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 50)----------------| | r_work = 0.3396 r_free = 0.3396 target = 0.108503 restraints weight = 45369.429| |-----------------------------------------------------------------------------| r_work (start): 0.3422 rms_B_bonded: 2.58 r_work: 0.3315 rms_B_bonded: 2.86 restraints_weight: 0.5000 r_work: 0.3180 rms_B_bonded: 4.78 restraints_weight: 0.2500 r_work (final): 0.3180 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8506 moved from start: 0.2857 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.052 33175 Z= 0.214 Angle : 0.621 12.657 45410 Z= 0.310 Chirality : 0.042 0.205 6056 Planarity : 0.003 0.040 5405 Dihedral : 6.641 68.908 6481 Min Nonbonded Distance : 2.160 Molprobity Statistics. All-atom Clashscore : 6.28 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.76 % Favored : 98.24 % Rotamer: Outliers : 4.49 % Allowed : 20.34 % Favored : 75.17 % 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: 0.61 (0.14), residues: 3300 helix: 3.34 (0.13), residues: 1150 sheet: -1.20 (0.28), residues: 350 loop : -1.34 (0.13), residues: 1800 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.018 0.002 TRP A 101 PHE 0.017 0.002 PHE C 22 TYR 0.017 0.001 TYR J 78 ARG 0.004 0.001 ARG H 61 Details of bonding type rmsd link_TRANS : bond 0.00199 ( 175) link_TRANS : angle 0.41780 ( 525) link_BETA1-4 : bond 0.00420 ( 50) link_BETA1-4 : angle 2.18744 ( 150) hydrogen bonds : bond 0.05265 ( 1851) hydrogen bonds : angle 5.17426 ( 5367) covalent geometry : bond 0.00516 (32899) covalent geometry : angle 0.61063 (44735) Misc. bond : bond 0.00208 ( 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 744 residues out of total 3075 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 138 poor density : 606 time to evaluate : 3.354 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 25 MET cc_start: 0.8909 (mtt) cc_final: 0.8589 (mtm) REVERT: B 42 TYR cc_start: 0.9119 (t80) cc_final: 0.8876 (t80) REVERT: B 162 GLU cc_start: 0.7288 (OUTLIER) cc_final: 0.6866 (mm-30) REVERT: C 25 MET cc_start: 0.8383 (mtt) cc_final: 0.8173 (mtt) REVERT: C 77 ASP cc_start: 0.8456 (t70) cc_final: 0.8102 (t0) REVERT: C 174 LYS cc_start: 0.9244 (mtpp) cc_final: 0.8946 (mtmm) REVERT: D 66 SER cc_start: 0.8883 (t) cc_final: 0.8503 (p) REVERT: E 50 THR cc_start: 0.8650 (m) cc_final: 0.8388 (m) REVERT: F 16 ILE cc_start: 0.8151 (OUTLIER) cc_final: 0.7529 (mm) REVERT: F 53 GLU cc_start: 0.8699 (OUTLIER) cc_final: 0.8194 (mt-10) REVERT: F 100 GLN cc_start: 0.9101 (OUTLIER) cc_final: 0.8501 (tt0) REVERT: G 53 GLU cc_start: 0.8600 (OUTLIER) cc_final: 0.8331 (mt-10) REVERT: G 149 TYR cc_start: 0.8029 (t80) cc_final: 0.7792 (t80) REVERT: G 183 GLU cc_start: 0.6227 (OUTLIER) cc_final: 0.6012 (mp0) REVERT: H 149 TYR cc_start: 0.8249 (t80) cc_final: 0.7655 (t80) REVERT: K 59 SER cc_start: 0.9176 (m) cc_final: 0.8896 (m) REVERT: L 78 TYR cc_start: 0.8978 (m-80) cc_final: 0.8239 (m-80) REVERT: M 189 ASN cc_start: 0.7479 (m-40) cc_final: 0.7133 (t0) REVERT: N 122 GLU cc_start: 0.7907 (OUTLIER) cc_final: 0.7597 (tp30) REVERT: Q 100 GLN cc_start: 0.9001 (tt0) cc_final: 0.8751 (tt0) REVERT: Q 105 ASP cc_start: 0.8992 (m-30) cc_final: 0.8769 (m-30) REVERT: Q 142 ASP cc_start: 0.8743 (m-30) cc_final: 0.8273 (m-30) REVERT: R 189 ASN cc_start: 0.7572 (t0) cc_final: 0.7197 (t0) REVERT: S 100 GLN cc_start: 0.8878 (OUTLIER) cc_final: 0.8635 (tt0) REVERT: T 25 MET cc_start: 0.8197 (mmm) cc_final: 0.7976 (mmm) REVERT: T 68 TYR cc_start: 0.8014 (p90) cc_final: 0.7804 (p90) REVERT: U 25 MET cc_start: 0.7482 (mmm) cc_final: 0.7224 (mmm) REVERT: V 100 GLN cc_start: 0.8574 (OUTLIER) cc_final: 0.8338 (tt0) REVERT: V 142 ASP cc_start: 0.8244 (OUTLIER) cc_final: 0.7959 (m-30) REVERT: W 38 ASN cc_start: 0.8022 (m-40) cc_final: 0.7811 (m-40) REVERT: W 53 GLU cc_start: 0.8203 (OUTLIER) cc_final: 0.7480 (mt-10) REVERT: X 122 GLU cc_start: 0.7497 (tm-30) cc_final: 0.6972 (tm-30) REVERT: Y 180 GLN cc_start: 0.8385 (mt0) cc_final: 0.8078 (mt0) outliers start: 138 outliers final: 94 residues processed: 705 average time/residue: 0.4020 time to fit residues: 470.9897 Evaluate side-chains 687 residues out of total 3075 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 105 poor density : 582 time to evaluate : 3.346 ------------------------------------------------------------------------------- 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 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 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 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 27 LEU 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 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 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 185 LEU Chi-restraints excluded: chain T residue 27 LEU Chi-restraints excluded: chain T residue 37 ILE 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 97 SER Chi-restraints excluded: chain U residue 138 VAL Chi-restraints excluded: chain U residue 167 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: 6.9990 chunk 70 optimal weight: 0.9990 chunk 31 optimal weight: 3.9990 chunk 158 optimal weight: 0.6980 chunk 273 optimal weight: 4.9990 chunk 283 optimal weight: 0.8980 chunk 128 optimal weight: 6.9990 chunk 105 optimal weight: 5.9990 chunk 75 optimal weight: 0.9980 chunk 210 optimal weight: 0.9980 chunk 181 optimal weight: 0.7980 overall best weight: 0.8780 ------------------------------------------------------------------------------- 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** E 60 ASN G 13 GLN J 63 ASN ** K 13 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 60 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** P 63 ASN Q 60 ASN S 13 GLN ** 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 = 0.3776 r_free = 0.3776 target = 0.137229 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 47)----------------| | r_work = 0.3442 r_free = 0.3442 target = 0.111742 restraints weight = 45183.870| |-----------------------------------------------------------------------------| r_work (start): 0.3458 rms_B_bonded: 2.63 r_work: 0.3349 rms_B_bonded: 2.93 restraints_weight: 0.5000 r_work: 0.3212 rms_B_bonded: 4.89 restraints_weight: 0.2500 r_work (final): 0.3212 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8423 moved from start: 0.3044 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.058 33175 Z= 0.127 Angle : 0.543 13.697 45410 Z= 0.274 Chirality : 0.039 0.229 6056 Planarity : 0.003 0.035 5405 Dihedral : 5.682 56.449 6481 Min Nonbonded Distance : 2.263 Molprobity Statistics. All-atom Clashscore : 5.96 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.21 % Favored : 98.79 % Rotamer: Outliers : 3.84 % Allowed : 21.44 % Favored : 74.72 % 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: 0.83 (0.14), residues: 3300 helix: 3.62 (0.13), residues: 1150 sheet: -1.05 (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 0.024 0.001 TYR U 112 ARG 0.005 0.000 ARG E 61 Details of bonding type rmsd link_TRANS : bond 0.00101 ( 175) link_TRANS : angle 0.34362 ( 525) link_BETA1-4 : bond 0.00445 ( 50) link_BETA1-4 : angle 1.86884 ( 150) hydrogen bonds : bond 0.04591 ( 1851) hydrogen bonds : angle 4.92926 ( 5367) covalent geometry : bond 0.00280 (32899) covalent geometry : angle 0.53534 (44735) Misc. bond : bond 0.00195 ( 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 738 residues out of total 3075 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 118 poor density : 620 time to evaluate : 3.224 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 25 MET cc_start: 0.8801 (mtt) cc_final: 0.8478 (mtm) REVERT: B 42 TYR cc_start: 0.9023 (t80) cc_final: 0.8785 (t80) REVERT: B 162 GLU cc_start: 0.7267 (OUTLIER) cc_final: 0.6811 (mm-30) REVERT: C 77 ASP cc_start: 0.8414 (t70) cc_final: 0.8061 (t0) REVERT: C 174 LYS cc_start: 0.9216 (mtpp) cc_final: 0.8920 (mtmm) REVERT: D 66 SER cc_start: 0.8817 (t) cc_final: 0.8450 (p) REVERT: E 50 THR cc_start: 0.8570 (m) cc_final: 0.8327 (m) REVERT: F 16 ILE cc_start: 0.7933 (OUTLIER) cc_final: 0.7383 (mm) REVERT: F 53 GLU cc_start: 0.8685 (OUTLIER) cc_final: 0.8190 (mt-10) REVERT: F 100 GLN cc_start: 0.9112 (OUTLIER) cc_final: 0.8529 (tt0) REVERT: G 53 GLU cc_start: 0.8516 (OUTLIER) cc_final: 0.8243 (mt-10) REVERT: G 149 TYR cc_start: 0.8016 (t80) cc_final: 0.7773 (t80) REVERT: G 183 GLU cc_start: 0.6195 (OUTLIER) cc_final: 0.5988 (mp0) REVERT: H 149 TYR cc_start: 0.8153 (t80) cc_final: 0.7535 (t80) REVERT: K 59 SER cc_start: 0.9093 (m) cc_final: 0.8836 (m) REVERT: K 142 ASP cc_start: 0.8794 (m-30) cc_final: 0.8583 (m-30) REVERT: L 78 TYR cc_start: 0.8882 (m-80) cc_final: 0.8169 (m-80) REVERT: M 189 ASN cc_start: 0.7390 (m-40) cc_final: 0.6884 (t0) REVERT: N 122 GLU cc_start: 0.7878 (OUTLIER) cc_final: 0.7592 (tp30) REVERT: P 91 ASN cc_start: 0.9252 (m110) cc_final: 0.8992 (m-40) REVERT: Q 100 GLN cc_start: 0.8990 (tt0) cc_final: 0.8679 (tt0) REVERT: Q 142 ASP cc_start: 0.8789 (m-30) cc_final: 0.8299 (m-30) REVERT: R 189 ASN cc_start: 0.7471 (t0) cc_final: 0.7096 (t0) REVERT: S 100 GLN cc_start: 0.8822 (OUTLIER) cc_final: 0.8589 (tt0) REVERT: S 180 GLN cc_start: 0.7985 (OUTLIER) cc_final: 0.7780 (mp10) REVERT: T 25 MET cc_start: 0.8205 (mmm) cc_final: 0.7946 (mmm) REVERT: T 68 TYR cc_start: 0.7928 (p90) cc_final: 0.7710 (p90) REVERT: U 25 MET cc_start: 0.7622 (mmm) cc_final: 0.7376 (mmm) REVERT: V 100 GLN cc_start: 0.8521 (OUTLIER) cc_final: 0.8315 (tt0) REVERT: V 184 SER cc_start: 0.8394 (t) cc_final: 0.8143 (m) REVERT: W 38 ASN cc_start: 0.7893 (m-40) cc_final: 0.7632 (m-40) REVERT: X 25 MET cc_start: 0.4233 (tpt) cc_final: 0.3999 (tpt) REVERT: X 122 GLU cc_start: 0.7474 (tm-30) cc_final: 0.6945 (tm-30) REVERT: Y 44 GLN cc_start: 0.8501 (tt0) cc_final: 0.8198 (tt0) REVERT: Y 180 GLN cc_start: 0.8326 (mt0) cc_final: 0.8010 (mt0) outliers start: 118 outliers final: 88 residues processed: 700 average time/residue: 0.4506 time to fit residues: 526.5520 Evaluate side-chains 694 residues out of total 3075 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 98 poor density : 596 time to evaluate : 3.752 ------------------------------------------------------------------------------- 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 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 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 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 62 ILE 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 I residue 180 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 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 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 97 SER Chi-restraints excluded: chain O residue 100 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 180 GLN Chi-restraints excluded: chain Q residue 138 VAL Chi-restraints excluded: chain Q residue 169 THR 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 180 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 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 V residue 44 GLN Chi-restraints excluded: chain V residue 100 GLN 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 165 LEU Chi-restraints excluded: chain Y residue 176 THR 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: 6.9990 chunk 221 optimal weight: 0.5980 chunk 13 optimal weight: 0.6980 chunk 117 optimal weight: 6.9990 chunk 176 optimal weight: 10.0000 chunk 160 optimal weight: 3.9990 chunk 116 optimal weight: 6.9990 chunk 154 optimal weight: 5.9990 chunk 189 optimal weight: 3.9990 chunk 32 optimal weight: 9.9990 chunk 30 optimal weight: 5.9990 overall best weight: 3.0586 ------------------------------------------------------------------------------- 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 O 38 ASN P 63 ASN U 13 GLN ** W 13 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 9 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3711 r_free = 0.3711 target = 0.131971 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 50)----------------| | r_work = 0.3372 r_free = 0.3372 target = 0.106651 restraints weight = 45843.153| |-----------------------------------------------------------------------------| r_work (start): 0.3359 rms_B_bonded: 2.57 r_work: 0.3251 rms_B_bonded: 2.86 restraints_weight: 0.5000 r_work: 0.3113 rms_B_bonded: 4.77 restraints_weight: 0.2500 r_work (final): 0.3113 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8552 moved from start: 0.3321 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.054 33175 Z= 0.278 Angle : 0.677 13.414 45410 Z= 0.339 Chirality : 0.044 0.257 6056 Planarity : 0.004 0.049 5405 Dihedral : 5.444 36.704 6481 Min Nonbonded Distance : 2.134 Molprobity Statistics. All-atom Clashscore : 6.74 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.06 % Favored : 97.94 % Rotamer: Outliers : 4.46 % Allowed : 21.18 % Favored : 74.36 % 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: 0.42 (0.14), residues: 3300 helix: 3.08 (0.13), residues: 1150 sheet: -1.24 (0.28), residues: 350 loop : -1.39 (0.13), residues: 1800 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.018 0.002 TRP A 101 PHE 0.019 0.003 PHE C 22 TYR 0.022 0.002 TYR U 112 ARG 0.005 0.001 ARG I 61 Details of bonding type rmsd link_TRANS : bond 0.00262 ( 175) link_TRANS : angle 0.50232 ( 525) link_BETA1-4 : bond 0.00410 ( 50) link_BETA1-4 : angle 2.07463 ( 150) hydrogen bonds : bond 0.05569 ( 1851) hydrogen bonds : angle 5.27971 ( 5367) covalent geometry : bond 0.00671 (32899) covalent geometry : angle 0.66887 (44735) Misc. bond : bond 0.00167 ( 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 730 residues out of total 3075 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 137 poor density : 593 time to evaluate : 3.174 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 42 TYR cc_start: 0.9210 (t80) cc_final: 0.9003 (t80) REVERT: B 162 GLU cc_start: 0.7352 (OUTLIER) cc_final: 0.6772 (mm-30) REVERT: C 25 MET cc_start: 0.8437 (mtt) cc_final: 0.8213 (mtt) REVERT: C 77 ASP cc_start: 0.8503 (t70) cc_final: 0.8132 (t0) REVERT: C 174 LYS cc_start: 0.9294 (mtpp) cc_final: 0.8995 (mtmm) REVERT: D 66 SER cc_start: 0.8894 (t) cc_final: 0.8521 (p) REVERT: E 22 PHE cc_start: 0.6550 (OUTLIER) cc_final: 0.6165 (t80) REVERT: E 25 MET cc_start: 0.8137 (mtp) cc_final: 0.7822 (mtt) REVERT: E 50 THR cc_start: 0.8622 (m) cc_final: 0.8353 (m) REVERT: F 16 ILE cc_start: 0.8195 (OUTLIER) cc_final: 0.7513 (mm) REVERT: F 53 GLU cc_start: 0.8663 (OUTLIER) cc_final: 0.8167 (mt-10) REVERT: F 100 GLN cc_start: 0.9180 (OUTLIER) cc_final: 0.8526 (tt0) REVERT: G 183 GLU cc_start: 0.6206 (OUTLIER) cc_final: 0.5948 (mp0) REVERT: H 149 TYR cc_start: 0.8277 (t80) cc_final: 0.7548 (t80) REVERT: I 180 GLN cc_start: 0.8224 (OUTLIER) cc_final: 0.7908 (mt0) REVERT: K 59 SER cc_start: 0.9214 (m) cc_final: 0.8997 (m) REVERT: L 187 ASP cc_start: 0.7778 (t0) cc_final: 0.7492 (m-30) REVERT: N 96 LYS cc_start: 0.9029 (mttm) cc_final: 0.8816 (mttt) REVERT: N 122 GLU cc_start: 0.7955 (OUTLIER) cc_final: 0.7729 (tp30) REVERT: O 140 GLN cc_start: 0.8530 (OUTLIER) cc_final: 0.8265 (tp-100) REVERT: Q 100 GLN cc_start: 0.9003 (tt0) cc_final: 0.8721 (tt0) REVERT: Q 142 ASP cc_start: 0.8797 (m-30) cc_final: 0.8341 (m-30) REVERT: R 189 ASN cc_start: 0.7689 (t0) cc_final: 0.7444 (t0) REVERT: S 55 SER cc_start: 0.9193 (t) cc_final: 0.8893 (p) REVERT: S 100 GLN cc_start: 0.8923 (OUTLIER) cc_final: 0.8664 (tt0) REVERT: S 180 GLN cc_start: 0.8113 (OUTLIER) cc_final: 0.7813 (mp10) REVERT: T 25 MET cc_start: 0.8194 (mmm) cc_final: 0.7937 (mmm) REVERT: V 53 GLU cc_start: 0.7266 (mt-10) cc_final: 0.7039 (mt-10) REVERT: V 100 GLN cc_start: 0.8645 (OUTLIER) cc_final: 0.8405 (tt0) REVERT: V 142 ASP cc_start: 0.8253 (OUTLIER) cc_final: 0.7963 (m-30) REVERT: V 183 GLU cc_start: 0.7411 (mm-30) cc_final: 0.7167 (mm-30) REVERT: W 53 GLU cc_start: 0.8229 (OUTLIER) cc_final: 0.7618 (mt-10) REVERT: X 122 GLU cc_start: 0.7529 (tm-30) cc_final: 0.7014 (tm-30) REVERT: X 183 GLU cc_start: 0.8116 (mm-30) cc_final: 0.7882 (mm-30) REVERT: Y 44 GLN cc_start: 0.8577 (tt0) cc_final: 0.8277 (tt0) REVERT: Y 111 THR cc_start: 0.9023 (OUTLIER) cc_final: 0.8720 (p) REVERT: Y 180 GLN cc_start: 0.8408 (mt0) cc_final: 0.8121 (mt0) outliers start: 137 outliers final: 99 residues processed: 689 average time/residue: 0.4081 time to fit residues: 468.8629 Evaluate side-chains 690 residues out of total 3075 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 114 poor density : 576 time to evaluate : 3.384 ------------------------------------------------------------------------------- Set rotamer restraints ********************** 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 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 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 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 35 VAL 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 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 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 80 ASN Chi-restraints excluded: chain M residue 97 SER Chi-restraints excluded: chain M residue 138 VAL 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 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 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 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 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 37 ILE Chi-restraints excluded: chain T residue 138 VAL Chi-restraints excluded: chain T residue 176 THR 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 111 THR 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: 4.9990 chunk 140 optimal weight: 6.9990 chunk 90 optimal weight: 0.8980 chunk 211 optimal weight: 0.6980 chunk 152 optimal weight: 6.9990 chunk 170 optimal weight: 1.9990 chunk 119 optimal weight: 0.9990 chunk 249 optimal weight: 0.9990 chunk 64 optimal weight: 4.9990 overall best weight: 0.9184 ------------------------------------------------------------------------------- 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 38 ASN U 13 GLN ** 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 = 0.3760 r_free = 0.3760 target = 0.135859 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 41)----------------| | r_work = 0.3427 r_free = 0.3427 target = 0.110651 restraints weight = 45175.690| |-----------------------------------------------------------------------------| r_work (start): 0.3432 rms_B_bonded: 2.58 r_work: 0.3324 rms_B_bonded: 2.87 restraints_weight: 0.5000 r_work: 0.3187 rms_B_bonded: 4.80 restraints_weight: 0.2500 r_work (final): 0.3187 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8493 moved from start: 0.3416 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.053 33175 Z= 0.133 Angle : 0.562 14.518 45410 Z= 0.283 Chirality : 0.039 0.227 6056 Planarity : 0.003 0.034 5405 Dihedral : 5.091 39.222 6481 Min Nonbonded Distance : 2.256 Molprobity Statistics. All-atom Clashscore : 6.67 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.03 % Favored : 98.97 % Rotamer: Outliers : 3.87 % Allowed : 22.19 % Favored : 73.93 % 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: 0.70 (0.14), residues: 3300 helix: 3.46 (0.13), residues: 1150 sheet: -1.14 (0.28), residues: 350 loop : -1.32 (0.13), residues: 1800 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.001 TRP R 101 PHE 0.017 0.002 PHE S 22 TYR 0.023 0.001 TYR U 112 ARG 0.006 0.000 ARG I 61 Details of bonding type rmsd link_TRANS : bond 0.00115 ( 175) link_TRANS : angle 0.36984 ( 525) link_BETA1-4 : bond 0.00444 ( 50) link_BETA1-4 : angle 1.75427 ( 150) hydrogen bonds : bond 0.04701 ( 1851) hydrogen bonds : angle 4.99098 ( 5367) covalent geometry : bond 0.00291 (32899) covalent geometry : angle 0.55548 (44735) Misc. bond : bond 0.00181 ( 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 728 residues out of total 3075 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 119 poor density : 609 time to evaluate : 3.768 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 25 MET cc_start: 0.8856 (mtt) cc_final: 0.8556 (mtm) REVERT: B 42 TYR cc_start: 0.9112 (t80) cc_final: 0.8896 (t80) REVERT: B 97 SER cc_start: 0.8997 (t) cc_final: 0.8791 (m) REVERT: B 162 GLU cc_start: 0.7316 (OUTLIER) cc_final: 0.6815 (mm-30) REVERT: C 77 ASP cc_start: 0.8474 (t70) cc_final: 0.8120 (t0) REVERT: C 174 LYS cc_start: 0.9258 (mtpp) cc_final: 0.8962 (mtmm) REVERT: D 66 SER cc_start: 0.8890 (t) cc_final: 0.8541 (p) REVERT: E 22 PHE cc_start: 0.6491 (OUTLIER) cc_final: 0.6139 (t80) REVERT: E 25 MET cc_start: 0.8067 (mtp) cc_final: 0.7806 (mtt) REVERT: E 50 THR cc_start: 0.8598 (m) cc_final: 0.8359 (m) REVERT: F 16 ILE cc_start: 0.7909 (OUTLIER) cc_final: 0.7300 (mm) REVERT: F 53 GLU cc_start: 0.8682 (OUTLIER) cc_final: 0.8222 (mt-10) REVERT: F 100 GLN cc_start: 0.9127 (OUTLIER) cc_final: 0.8452 (tt0) REVERT: G 53 GLU cc_start: 0.8558 (OUTLIER) cc_final: 0.8296 (mt-10) REVERT: G 183 GLU cc_start: 0.6189 (OUTLIER) cc_final: 0.5929 (mp0) REVERT: H 149 TYR cc_start: 0.8186 (t80) cc_final: 0.7432 (t80) REVERT: L 78 TYR cc_start: 0.8935 (m-80) cc_final: 0.8201 (m-80) REVERT: M 189 ASN cc_start: 0.7513 (m-40) cc_final: 0.7011 (t0) REVERT: N 122 GLU cc_start: 0.7834 (OUTLIER) cc_final: 0.7463 (tp30) REVERT: O 140 GLN cc_start: 0.8545 (OUTLIER) cc_final: 0.8289 (tp-100) REVERT: P 91 ASN cc_start: 0.9182 (m110) cc_final: 0.8897 (m-40) REVERT: Q 100 GLN cc_start: 0.8971 (tt0) cc_final: 0.8641 (tt0) REVERT: Q 142 ASP cc_start: 0.8802 (m-30) cc_final: 0.8386 (m-30) REVERT: R 189 ASN cc_start: 0.7597 (t0) cc_final: 0.7349 (t0) REVERT: S 100 GLN cc_start: 0.8825 (OUTLIER) cc_final: 0.8610 (tt0) REVERT: V 53 GLU cc_start: 0.7222 (mt-10) cc_final: 0.6938 (mt-10) REVERT: V 184 SER cc_start: 0.8372 (t) cc_final: 0.8097 (m) REVERT: W 53 GLU cc_start: 0.8227 (OUTLIER) cc_final: 0.7490 (mt-10) REVERT: W 148 MET cc_start: 0.9223 (mtm) cc_final: 0.8808 (mtt) REVERT: X 122 GLU cc_start: 0.7593 (tm-30) cc_final: 0.7148 (tm-30) REVERT: X 183 GLU cc_start: 0.8188 (mm-30) cc_final: 0.7918 (mm-30) REVERT: Y 111 THR cc_start: 0.8922 (OUTLIER) cc_final: 0.8640 (p) outliers start: 119 outliers final: 91 residues processed: 688 average time/residue: 0.4995 time to fit residues: 576.4503 Evaluate side-chains 693 residues out of total 3075 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 103 poor density : 590 time to evaluate : 3.852 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 36 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 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 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 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 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 157 LEU Chi-restraints excluded: chain I residue 170 GLN 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 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 122 GLU Chi-restraints excluded: chain N residue 139 ASP 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 Q residue 138 VAL Chi-restraints excluded: chain Q residue 169 THR Chi-restraints excluded: chain Q residue 184 SER Chi-restraints excluded: chain R residue 14 VAL Chi-restraints excluded: chain R residue 65 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 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 U residue 138 VAL Chi-restraints excluded: chain V residue 44 GLN 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 111 THR 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 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: 0.7980 chunk 40 optimal weight: 2.9990 chunk 139 optimal weight: 0.8980 chunk 145 optimal weight: 4.9990 chunk 199 optimal weight: 1.9990 chunk 31 optimal weight: 4.9990 chunk 238 optimal weight: 4.9990 chunk 67 optimal weight: 1.9990 chunk 263 optimal weight: 0.5980 chunk 49 optimal weight: 0.9980 overall best weight: 1.0582 ------------------------------------------------------------------------------- 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** S 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 = 0.3772 r_free = 0.3772 target = 0.136619 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 54)----------------| | r_work = 0.3441 r_free = 0.3441 target = 0.111308 restraints weight = 45216.833| |-----------------------------------------------------------------------------| r_work (start): 0.3450 rms_B_bonded: 2.63 r_work: 0.3341 rms_B_bonded: 2.92 restraints_weight: 0.5000 r_work: 0.3204 rms_B_bonded: 4.87 restraints_weight: 0.2500 r_work (final): 0.3204 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8470 moved from start: 0.3531 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.041 33175 Z= 0.137 Angle : 0.561 14.171 45410 Z= 0.283 Chirality : 0.040 0.219 6056 Planarity : 0.003 0.034 5405 Dihedral : 4.861 38.727 6481 Min Nonbonded Distance : 2.225 Molprobity Statistics. All-atom Clashscore : 6.56 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.24 % Favored : 98.76 % Rotamer: Outliers : 3.58 % Allowed : 22.45 % Favored : 73.97 % 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: 0.78 (0.14), residues: 3300 helix: 3.54 (0.13), residues: 1150 sheet: -1.07 (0.28), residues: 350 loop : -1.28 (0.13), residues: 1800 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.001 TRP B 101 PHE 0.017 0.002 PHE S 22 TYR 0.022 0.001 TYR U 42 ARG 0.006 0.000 ARG E 61 Details of bonding type rmsd link_TRANS : bond 0.00111 ( 175) link_TRANS : angle 0.37582 ( 525) link_BETA1-4 : bond 0.00480 ( 50) link_BETA1-4 : angle 1.65771 ( 150) hydrogen bonds : bond 0.04548 ( 1851) hydrogen bonds : angle 4.90559 ( 5367) covalent geometry : bond 0.00309 (32899) covalent geometry : angle 0.55525 (44735) Misc. bond : bond 0.00155 ( 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 717 residues out of total 3075 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 110 poor density : 607 time to evaluate : 3.692 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: 0.8851 (mtt) cc_final: 0.8542 (mtm) REVERT: B 97 SER cc_start: 0.8984 (t) cc_final: 0.8781 (m) REVERT: B 162 GLU cc_start: 0.7331 (OUTLIER) cc_final: 0.6932 (mm-30) REVERT: C 77 ASP cc_start: 0.8481 (t70) cc_final: 0.8131 (t0) REVERT: C 174 LYS cc_start: 0.9237 (mtpp) cc_final: 0.8934 (mtmm) REVERT: D 66 SER cc_start: 0.8859 (t) cc_final: 0.8538 (p) REVERT: D 90 ASP cc_start: 0.8548 (t0) cc_final: 0.8319 (t0) REVERT: E 25 MET cc_start: 0.8035 (mtp) cc_final: 0.7805 (mtt) REVERT: E 50 THR cc_start: 0.8573 (m) cc_final: 0.8342 (m) REVERT: F 16 ILE cc_start: 0.7800 (OUTLIER) cc_final: 0.7238 (mm) REVERT: F 53 GLU cc_start: 0.8677 (OUTLIER) cc_final: 0.8202 (mt-10) REVERT: F 100 GLN cc_start: 0.9130 (OUTLIER) cc_final: 0.8435 (tt0) REVERT: G 53 GLU cc_start: 0.8523 (OUTLIER) cc_final: 0.8247 (mt-10) REVERT: G 181 VAL cc_start: 0.7775 (t) cc_final: 0.7477 (t) REVERT: G 183 GLU cc_start: 0.6155 (OUTLIER) cc_final: 0.5913 (mp0) REVERT: H 149 TYR cc_start: 0.8199 (t80) cc_final: 0.7433 (t80) REVERT: I 180 GLN cc_start: 0.8119 (OUTLIER) cc_final: 0.7794 (mt0) REVERT: L 78 TYR cc_start: 0.8953 (m-80) cc_final: 0.8267 (m-80) REVERT: M 189 ASN cc_start: 0.7526 (m-40) cc_final: 0.7045 (t0) REVERT: N 122 GLU cc_start: 0.7846 (OUTLIER) cc_final: 0.7468 (tp30) REVERT: O 140 GLN cc_start: 0.8534 (OUTLIER) cc_final: 0.8274 (tp-100) REVERT: P 91 ASN cc_start: 0.9143 (m110) cc_final: 0.8859 (m-40) REVERT: Q 100 GLN cc_start: 0.9002 (tt0) cc_final: 0.8667 (tt0) REVERT: Q 142 ASP cc_start: 0.8794 (m-30) cc_final: 0.8309 (m-30) REVERT: R 189 ASN cc_start: 0.7600 (t0) cc_final: 0.7346 (t0) REVERT: S 100 GLN cc_start: 0.8749 (OUTLIER) cc_final: 0.8515 (tt0) REVERT: T 25 MET cc_start: 0.8436 (mmm) cc_final: 0.8209 (mmm) REVERT: W 53 GLU cc_start: 0.8256 (OUTLIER) cc_final: 0.7490 (mt-10) REVERT: W 148 MET cc_start: 0.9233 (mtm) cc_final: 0.8853 (mtm) REVERT: X 122 GLU cc_start: 0.7603 (tm-30) cc_final: 0.7157 (tm-30) REVERT: X 183 GLU cc_start: 0.8158 (mm-30) cc_final: 0.7881 (mm-30) REVERT: Y 111 THR cc_start: 0.8904 (OUTLIER) cc_final: 0.8609 (p) outliers start: 110 outliers final: 90 residues processed: 678 average time/residue: 0.4064 time to fit residues: 461.0238 Evaluate side-chains 693 residues out of total 3075 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 102 poor density : 591 time to evaluate : 3.447 ------------------------------------------------------------------------------- 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 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 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 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 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 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 142 ASP Chi-restraints excluded: chain I residue 170 GLN Chi-restraints excluded: chain I residue 180 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 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 122 GLU Chi-restraints excluded: chain N residue 139 ASP 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 184 SER Chi-restraints excluded: chain R residue 65 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 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 U residue 138 VAL Chi-restraints excluded: chain V residue 44 GLN Chi-restraints excluded: chain V residue 180 GLN Chi-restraints excluded: chain W residue 27 LEU 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 111 THR 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: 1.9990 chunk 89 optimal weight: 6.9990 chunk 184 optimal weight: 0.6980 chunk 222 optimal weight: 2.9990 chunk 115 optimal weight: 2.9990 chunk 299 optimal weight: 1.9990 chunk 75 optimal weight: 0.8980 chunk 188 optimal weight: 8.9990 chunk 284 optimal weight: 8.9990 overall best weight: 1.7186 ------------------------------------------------------------------------------- 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 T 63 ASN ** W 13 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3748 r_free = 0.3748 target = 0.134742 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 46)----------------| | r_work = 0.3415 r_free = 0.3415 target = 0.109428 restraints weight = 45359.529| |-----------------------------------------------------------------------------| r_work (start): 0.3425 rms_B_bonded: 2.63 r_work: 0.3316 rms_B_bonded: 2.90 restraints_weight: 0.5000 r_work: 0.3179 rms_B_bonded: 4.85 restraints_weight: 0.2500 r_work (final): 0.3179 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8496 moved from start: 0.3610 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.055 33175 Z= 0.179 Angle : 0.594 14.350 45410 Z= 0.299 Chirality : 0.041 0.235 6056 Planarity : 0.003 0.034 5405 Dihedral : 4.914 38.828 6481 Min Nonbonded Distance : 2.190 Molprobity Statistics. All-atom Clashscore : 6.58 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.36 % Favored : 98.64 % Rotamer: Outliers : 3.58 % Allowed : 23.01 % Favored : 73.41 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (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: 0.66 (0.14), residues: 3300 helix: 3.38 (0.13), residues: 1150 sheet: -1.17 (0.28), residues: 350 loop : -1.29 (0.13), residues: 1800 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.002 TRP A 101 PHE 0.016 0.002 PHE S 22 TYR 0.019 0.001 TYR A 112 ARG 0.006 0.000 ARG I 61 Details of bonding type rmsd link_TRANS : bond 0.00162 ( 175) link_TRANS : angle 0.41387 ( 525) link_BETA1-4 : bond 0.00437 ( 50) link_BETA1-4 : angle 1.63022 ( 150) hydrogen bonds : bond 0.04819 ( 1851) hydrogen bonds : angle 4.99508 ( 5367) covalent geometry : bond 0.00421 (32899) covalent geometry : angle 0.58950 (44735) Misc. bond : bond 0.00172 ( 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 707 residues out of total 3075 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 110 poor density : 597 time to evaluate : 3.413 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: 0.8863 (mtt) cc_final: 0.8547 (mtm) REVERT: B 97 SER cc_start: 0.9044 (t) cc_final: 0.8813 (m) REVERT: B 162 GLU cc_start: 0.7373 (OUTLIER) cc_final: 0.6965 (mm-30) REVERT: C 25 MET cc_start: 0.8364 (mtt) cc_final: 0.8126 (mtt) REVERT: C 77 ASP cc_start: 0.8488 (t70) cc_final: 0.8150 (t0) REVERT: C 174 LYS cc_start: 0.9262 (mtpp) cc_final: 0.8960 (mtmm) REVERT: D 66 SER cc_start: 0.8860 (t) cc_final: 0.8549 (p) REVERT: D 90 ASP cc_start: 0.8518 (t0) cc_final: 0.8290 (t0) REVERT: E 25 MET cc_start: 0.8055 (mtp) cc_final: 0.7833 (mtt) REVERT: E 50 THR cc_start: 0.8607 (m) cc_final: 0.8390 (m) REVERT: F 16 ILE cc_start: 0.7948 (OUTLIER) cc_final: 0.7296 (mm) REVERT: F 53 GLU cc_start: 0.8676 (OUTLIER) cc_final: 0.8197 (mt-10) REVERT: F 100 GLN cc_start: 0.9131 (OUTLIER) cc_final: 0.8456 (tt0) REVERT: G 53 GLU cc_start: 0.8563 (OUTLIER) cc_final: 0.8289 (mt-10) REVERT: G 149 TYR cc_start: 0.8082 (t80) cc_final: 0.7878 (t80) REVERT: G 181 VAL cc_start: 0.7724 (t) cc_final: 0.7424 (t) REVERT: G 183 GLU cc_start: 0.6212 (OUTLIER) cc_final: 0.5954 (mp0) REVERT: H 149 TYR cc_start: 0.8230 (t80) cc_final: 0.7421 (t80) REVERT: I 180 GLN cc_start: 0.8064 (OUTLIER) cc_final: 0.7769 (tm-30) REVERT: L 187 ASP cc_start: 0.7722 (t0) cc_final: 0.7462 (m-30) REVERT: M 189 ASN cc_start: 0.7674 (m-40) cc_final: 0.7131 (t0) REVERT: N 122 GLU cc_start: 0.7896 (OUTLIER) cc_final: 0.7672 (tp30) REVERT: O 140 GLN cc_start: 0.8555 (OUTLIER) cc_final: 0.8305 (tp-100) REVERT: P 91 ASN cc_start: 0.9147 (m110) cc_final: 0.8872 (m-40) REVERT: Q 100 GLN cc_start: 0.9002 (tt0) cc_final: 0.8678 (tt0) REVERT: Q 142 ASP cc_start: 0.8819 (m-30) cc_final: 0.8357 (m-30) REVERT: R 189 ASN cc_start: 0.7638 (t0) cc_final: 0.7378 (t0) REVERT: W 53 GLU cc_start: 0.8275 (OUTLIER) cc_final: 0.7527 (mt-10) REVERT: X 122 GLU cc_start: 0.7517 (tm-30) cc_final: 0.7083 (tm-30) REVERT: X 183 GLU cc_start: 0.8133 (mm-30) cc_final: 0.7872 (mm-30) REVERT: Y 111 THR cc_start: 0.8942 (OUTLIER) cc_final: 0.8661 (p) outliers start: 110 outliers final: 90 residues processed: 669 average time/residue: 0.4105 time to fit residues: 459.1824 Evaluate side-chains 695 residues out of total 3075 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 101 poor density : 594 time to evaluate : 3.350 ------------------------------------------------------------------------------- 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 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 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 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 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 I residue 180 GLN Chi-restraints excluded: chain J residue 90 ASP Chi-restraints excluded: chain K residue 71 VAL 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 N residue 139 ASP 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 184 SER 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 185 LEU Chi-restraints excluded: chain T residue 27 LEU Chi-restraints excluded: chain T residue 37 ILE 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 V residue 44 GLN 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 X residue 44 GLN Chi-restraints excluded: chain Y residue 111 THR 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=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 300 random chunks: chunk 3 optimal weight: 0.7980 chunk 54 optimal weight: 0.7980 chunk 164 optimal weight: 7.9990 chunk 40 optimal weight: 0.9980 chunk 43 optimal weight: 0.9980 chunk 206 optimal weight: 0.7980 chunk 23 optimal weight: 10.0000 chunk 176 optimal weight: 9.9990 chunk 145 optimal weight: 3.9990 chunk 119 optimal weight: 0.0870 chunk 39 optimal weight: 0.7980 overall best weight: 0.6558 ------------------------------------------------------------------------------- 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** C 44 GLN D 70 ASN E 60 ASN J 63 ASN ** K 13 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 63 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 = 0.3749 r_free = 0.3749 target = 0.134818 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 36)----------------| | r_work = 0.3417 r_free = 0.3417 target = 0.109558 restraints weight = 45185.873| |-----------------------------------------------------------------------------| r_work (start): 0.3427 rms_B_bonded: 2.61 r_work: 0.3319 rms_B_bonded: 2.89 restraints_weight: 0.5000 r_work: 0.3183 rms_B_bonded: 4.83 restraints_weight: 0.2500 r_work (final): 0.3183 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8494 moved from start: 0.3618 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.191 33175 Z= 0.191 Angle : 0.716 59.194 45410 Z= 0.391 Chirality : 0.041 0.481 6056 Planarity : 0.003 0.034 5405 Dihedral : 4.918 38.826 6481 Min Nonbonded Distance : 1.961 Molprobity Statistics. All-atom Clashscore : 7.26 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.39 % Favored : 98.61 % Rotamer: Outliers : 3.48 % Allowed : 23.17 % Favored : 73.35 % Cbeta Deviations : 0.02 % 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: 0.67 (0.14), residues: 3300 helix: 3.39 (0.13), residues: 1150 sheet: -1.17 (0.28), residues: 350 loop : -1.30 (0.13), residues: 1800 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.002 TRP A 101 PHE 0.016 0.002 PHE S 22 TYR 0.016 0.001 TYR J 78 ARG 0.005 0.000 ARG I 61 Details of bonding type rmsd link_TRANS : bond 0.00139 ( 175) link_TRANS : angle 0.42858 ( 525) link_BETA1-4 : bond 0.00418 ( 50) link_BETA1-4 : angle 1.62433 ( 150) hydrogen bonds : bond 0.04784 ( 1851) hydrogen bonds : angle 4.99702 ( 5367) covalent geometry : bond 0.00420 (32899) covalent geometry : angle 0.71409 (44735) Misc. bond : bond 0.00215 ( 51) Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 18123.84 seconds wall clock time: 315 minutes 6.04 seconds (18906.04 seconds total)