Starting phenix.real_space_refine on Fri Dec 8 15:29:07 2023 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6rvw_4444/12_2023/6rvw_4444.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6rvw_4444/12_2023/6rvw_4444.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.7 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6rvw_4444/12_2023/6rvw_4444.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6rvw_4444/12_2023/6rvw_4444.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6rvw_4444/12_2023/6rvw_4444.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6rvw_4444/12_2023/6rvw_4444.pdb" } resolution = 3.7 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= 0.003 sd= 0.024 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: 5 Type Number sf(0) Gaussians Au 120 10.57 5 S 264 5.16 5 C 69432 2.51 5 N 18216 2.21 5 O 22176 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped None Time to flip residues: 0.23s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-1.21rc1-5172/modules/chem_data/mon_lib" Total number of atoms: 110208 Number of models: 1 Model: "" Number of chains: 384 Chain: "AA" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "AB" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "AC" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "AD" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "AE" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "AF" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "AG" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "AH" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "AI" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "AJ" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "AK" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "BA" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "BB" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "BC" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "BD" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "BE" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "BF" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "BG" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "BH" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "BI" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "BJ" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "BK" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "CA" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "CB" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "CC" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "CD" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "CE" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "CF" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "CG" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "CH" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "CI" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "CJ" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "CK" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "DA" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "DB" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "DC" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "DD" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "DE" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "DF" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "DG" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "DH" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "DI" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "DJ" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "DK" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "EA" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "EB" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "EC" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "ED" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "EE" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "EF" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "EG" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "EH" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "EI" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "EJ" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "EK" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "FA" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "FB" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "FC" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "FD" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "FE" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "FF" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "FG" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "FH" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "FI" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "FJ" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "FK" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "GA" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "GB" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "GC" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "GD" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "GE" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "GF" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "GG" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "GH" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "GI" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "GJ" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "GK" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "HA" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "HB" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "HC" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "HD" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "HE" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "HF" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "HG" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "HH" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "HI" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "HJ" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "HK" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "IA" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "IB" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "IC" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "ID" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "IE" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "IF" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "IG" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "IH" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "II" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "IJ" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "IK" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "JA" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "JB" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "JC" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "JD" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "JE" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "JF" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "JG" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "JH" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "JI" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "JJ" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "JK" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "KA" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "KB" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "KC" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "KD" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "KE" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "KF" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "KG" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "KH" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "KI" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "KJ" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "KK" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "LA" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "LB" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "LC" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "LD" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "LE" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "LF" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "LG" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "LH" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "LI" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "LJ" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "LK" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "MA" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "MB" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "MC" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "MD" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "ME" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "MF" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "MG" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "MH" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "MI" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "MJ" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "MK" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "NA" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "NB" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "NC" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "ND" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "NE" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "NF" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "NG" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "NH" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "NI" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "NJ" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "NK" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "OA" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "OB" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "OC" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "OD" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "OE" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "OF" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "OG" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "OH" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "OI" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "OJ" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "OK" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "PA" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "PB" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "PC" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "PD" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "PE" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "PF" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "PG" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "PH" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "PI" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "PJ" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "PK" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "QA" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "QB" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "QC" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "QD" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "QE" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "QF" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "QG" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "QH" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "QI" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "QJ" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "QK" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "RA" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "RB" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "RC" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "RD" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "RE" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "RF" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "RG" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "RH" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "RI" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "RJ" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "RK" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "SA" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "SB" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "SC" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "SD" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "SE" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "SF" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "SG" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "SH" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "SI" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "SJ" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "SK" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "TA" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "TB" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "TC" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "TD" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "TE" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "TF" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "TG" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "TH" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "TI" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "TJ" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "TK" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "UA" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "UB" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "UC" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "UD" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "UE" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "UF" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "UG" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "UH" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "UI" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "UJ" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "UK" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "VA" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "VB" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "VC" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "VD" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "VE" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "VF" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "VG" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "VH" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "VI" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "VJ" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "VK" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "WA" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "WB" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "WC" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "WD" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "WE" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "WF" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "WG" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "WH" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "WI" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "WJ" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "WK" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "XA" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "XB" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "XC" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "XD" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "XE" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "XF" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "XG" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "XH" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "XI" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "XJ" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "XK" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 417 Classifications: {'peptide': 55} Link IDs: {'TRANS': 54} Chain breaks: 1 Chain: "AA" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "AB" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "AC" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "AD" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "AE" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "AF" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "AG" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "AH" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "AI" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "AJ" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "BA" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "BB" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "BC" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "BD" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "BE" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "BF" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "BG" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "BH" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "BI" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "BJ" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "CA" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "CB" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "CC" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "CD" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "CE" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "CF" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "CI" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "CJ" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "DA" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "DB" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "DC" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "DD" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "DE" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "DF" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "DG" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "DH" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "DI" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "DJ" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "EE" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "EF" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "EG" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "EH" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "EI" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "EJ" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "FA" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "FB" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "FE" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "FF" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "FG" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "FH" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "FI" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "FJ" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "GC" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "GD" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "GG" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "GH" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "GI" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "GJ" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "HA" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "HB" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "HC" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "HD" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "HG" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "HH" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "HI" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "HJ" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "IA" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "IB" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "IE" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "IF" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "IG" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "IH" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "II" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "IJ" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "JC" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "JD" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "JE" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "JF" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "KC" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "KD" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "KE" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "KF" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "LA" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "LB" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "LC" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "LD" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "LI" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "LJ" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "ME" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "MF" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "NA" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "NB" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "NC" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "ND" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "OE" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "OF" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "OG" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "OH" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "OI" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "OJ" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "PC" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "PD" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "PE" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "PF" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "PG" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "PH" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "QG" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "QH" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "RA" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "RB" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "RC" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "RD" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "SE" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "SF" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "TA" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "TB" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "TI" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "TJ" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "WI" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} Chain: "WJ" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' AU': 1} Classifications: {'undetermined': 1} List of CYS excluded from plausible disulfide bonds: (reason: may participate in coordination) ATOM 139 SG CYSAA 35 151.578 219.889 127.090 1.00 82.62 S ATOM 58936 SG CYSMJ 35 149.403 220.137 131.244 1.00 80.61 S ATOM 556 SG CYSAB 35 170.744 211.500 132.532 1.00 76.09 S ATOM 58519 SG CYSMI 35 168.735 212.121 136.749 1.00 73.12 S ATOM 973 SG CYSAC 35 188.269 200.424 126.142 1.00 76.40 S ATOM 38086 SG CYSID 35 190.235 198.546 130.260 1.00 73.15 S ATOM 1390 SG CYSAD 35 198.531 190.221 110.060 1.00 73.21 S ATOM 37669 SG CYSIC 35 200.371 188.369 114.098 1.00 77.03 S ATOM 1807 SG CYSAE 35 198.167 184.080 89.116 1.00 64.66 S ATOM 48928 SG CYSKH 35 200.984 180.280 88.846 1.00 68.84 S ATOM 2224 SG CYSAF 35 187.812 184.356 70.327 1.00 68.37 S ATOM 48511 SG CYSKG 35 190.735 180.809 70.003 1.00 63.63 S ATOM 2641 SG CYSAG 35 170.114 190.774 59.378 1.00 70.31 S ATOM 89377 SG CYSTF 35 169.681 187.857 55.792 1.00 66.61 S ATOM 3058 SG CYSAH 35 151.132 200.834 59.882 1.00 79.60 S ATOM 88960 SG CYSTE 35 150.982 198.178 55.953 1.00 71.33 S ATOM 3475 SG CYSAI 35 136.651 211.882 71.607 1.00 78.48 S ATOM 41839 SG CYSJB 35 132.535 211.502 69.322 1.00 79.49 S ATOM 3892 SG CYSAJ 35 131.220 220.156 90.663 1.00 80.60 S ATOM 41422 SG CYSJA 35 127.069 219.898 88.538 1.00 88.97 S ATOM 4726 SG CYSBA 35 88.458 219.914 113.051 1.00 82.17 S ATOM 45175 SG CYSJJ 35 90.701 220.110 108.874 1.00 81.34 S ATOM 5143 SG CYSBB 35 69.299 211.489 107.643 1.00 74.49 S ATOM 44758 SG CYSJI 35 71.407 212.017 103.410 1.00 73.50 S ATOM 5560 SG CYSBC 35 51.740 200.277 114.111 1.00 76.65 S ATOM 19738 SG CYSED 35 49.971 198.506 109.978 1.00 73.47 S ATOM 5977 SG CYSBD 35 41.718 190.130 130.053 1.00 73.41 S ATOM 19321 SG CYSEC 35 39.720 188.237 126.122 1.00 77.59 S ATOM 6394 SG CYSBE 35 41.954 183.982 150.915 1.00 65.69 S ATOM 12232 SG CYSCH 35 39.268 180.305 151.229 1.00 67.79 S ATOM 6811 SG CYSBF 35 52.303 184.413 169.782 1.00 68.06 S ATOM 11815 SG CYSCG 35 49.397 180.741 170.165 1.00 63.14 S ATOM 7228 SG CYSBG 35 69.939 190.846 180.813 1.00 69.90 S ATOM 52681 SG CYSLF 35 70.341 187.811 184.394 1.00 66.39 S ATOM 7645 SG CYSBH 35 88.995 200.897 180.288 1.00 77.87 S ATOM 52264 SG CYSLE 35 89.163 198.242 184.195 1.00 70.79 S ATOM 8062 SG CYSBI 35 103.441 211.906 168.534 1.00 77.46 S ATOM 55600 SG CYSMB 35 107.646 211.452 170.782 1.00 79.13 S ATOM 8479 SG CYSBJ 35 108.902 220.152 149.501 1.00 81.74 S ATOM 55183 SG CYSMA 35 112.996 219.748 151.678 1.00 88.77 S ATOM 9313 SG CYSCA 35 20.233 112.938 151.728 1.00 90.17 S ATOM 77284 SG CYSQJ 35 19.970 108.918 149.537 1.00 81.87 S ATOM 9730 SG CYSCB 35 28.648 107.601 170.923 1.00 79.02 S ATOM 76867 SG CYSQI 35 28.160 103.426 168.582 1.00 78.47 S ATOM 10147 SG CYSCC 35 39.801 114.035 188.415 1.00 79.45 S ATOM A01S0 SG CYSWD 35 41.575 110.192 190.261 1.00 73.22 S ATOM 10564 SG CYSCD 35 49.916 130.085 198.540 1.00 83.86 S ATOM A01GF SG CYSWC 35 51.931 126.170 200.284 1.00 73.66 S ATOM 10981 SG CYSCE 35 56.022 150.919 198.164 1.00 69.89 S ATOM 53515 SG CYSLH 35 59.763 151.132 200.929 1.00 78.68 S ATOM 11398 SG CYSCF 35 55.762 169.681 187.708 1.00 66.10 S ATOM 53098 SG CYSLG 35 59.292 170.169 190.664 1.00 74.07 S ATOM 12649 SG CYSCI 35 28.202 168.687 136.771 1.00 73.36 S ATOM 18904 SG CYSEB 35 28.635 170.787 132.538 1.00 76.82 S ATOM 13066 SG CYSCJ 35 19.968 149.412 131.294 1.00 80.07 S ATOM 18487 SG CYSEA 35 20.150 151.775 127.083 1.00 82.16 S ATOM 13900 SG CYSDA 35 127.164 88.451 20.215 1.00 82.76 S ATOM 95632 SG CYSUJ 35 131.250 90.701 19.813 1.00 82.16 S ATOM 14317 SG CYSDB 35 132.480 69.356 28.660 1.00 72.49 S ATOM 95215 SG CYSUI 35 136.704 71.382 27.942 1.00 75.85 S ATOM 14734 SG CYSDC 35 126.219 51.746 39.841 1.00 72.07 S ATOM 24325 SG CYSFD 35 130.066 49.920 41.620 1.00 82.59 S ATOM 15151 SG CYSDD 35 110.140 41.531 49.929 1.00 75.06 S ATOM 23908 SG CYSFC 35 114.028 39.832 51.770 1.00 78.13 S ATOM 15568 SG CYSDE 35 89.189 41.798 55.929 1.00 72.63 S ATOM 62689 SG CYSNH 35 88.974 39.082 59.692 1.00 79.60 S ATOM 15985 SG CYSDF 35 70.424 52.270 55.743 1.00 68.35 S ATOM 62272 SG CYSNG 35 70.006 49.364 59.326 1.00 70.99 S ATOM 16402 SG CYSDG 35 59.284 69.876 49.344 1.00 72.75 S ATOM 29746 SG CYSGF 35 55.788 70.365 52.346 1.00 66.06 S ATOM 16819 SG CYSDH 35 59.643 88.927 39.100 1.00 77.95 S ATOM 29329 SG CYSGE 35 55.998 89.079 41.898 1.00 69.64 S ATOM 17236 SG CYSDI 35 71.430 103.458 28.048 1.00 75.29 S ATOM 96883 SG CYSVB 35 69.333 107.625 28.660 1.00 71.90 S ATOM 17653 SG CYSDJ 35 90.641 108.838 19.995 1.00 82.30 S ATOM 96466 SG CYSVA 35 88.368 112.992 20.241 1.00 81.78 S ATOM 20155 SG CYSEE 35 56.032 198.243 89.212 1.00 64.05 S ATOM 44341 SG CYSJH 35 59.744 200.986 88.924 1.00 67.65 S ATOM 20572 SG CYSEF 35 55.665 188.028 70.238 1.00 69.15 S ATOM 43924 SG CYSJG 35 59.364 190.743 70.021 1.00 62.03 S ATOM 20989 SG CYSEG 35 49.311 170.201 59.383 1.00 71.12 S ATOM 98551 SG CYSVF 35 52.277 169.753 55.819 1.00 68.28 S ATOM 21406 SG CYSEH 35 39.285 151.134 59.786 1.00 78.64 S ATOM 98134 SG CYSVE 35 41.848 151.008 56.000 1.00 72.57 S ATOM 21823 SG CYSEI 35 27.955 136.637 71.504 1.00 78.98 S ATOM 28078 SG CYSGB 35 28.618 132.521 69.398 1.00 79.13 S ATOM 22240 SG CYSEJ 35 19.830 131.243 90.665 1.00 80.29 S ATOM 27661 SG CYSGA 35 20.136 127.096 88.322 1.00 88.14 S ATOM 23074 SG CYSFA 35 112.999 20.209 88.395 1.00 88.97 S ATOM 63523 SG CYSNJ 35 108.862 19.830 90.606 1.00 80.55 S ATOM 23491 SG CYSFB 35 107.663 28.660 69.309 1.00 78.69 S ATOM 63106 SG CYSNI 35 103.503 27.997 71.524 1.00 78.40 S ATOM 24742 SG CYSFE 35 151.085 55.876 41.778 1.00 68.90 S ATOM 94798 SG CYSUH 35 151.187 59.713 39.031 1.00 78.56 S ATOM 25159 SG CYSFF 35 169.731 55.806 52.362 1.00 65.94 S ATOM 94381 SG CYSUG 35 170.211 59.312 49.331 1.00 73.17 S ATOM 25576 SG CYSFG 35 180.770 49.446 69.919 1.00 62.80 S ATOM 34333 SG CYSHF 35 184.413 52.299 70.262 1.00 68.92 S ATOM 25993 SG CYSFH 35 180.359 39.200 88.878 1.00 68.04 S ATOM 33916 SG CYSHE 35 184.248 41.741 89.051 1.00 64.17 S ATOM 26410 SG CYSFI 35 168.662 28.107 103.433 1.00 73.10 S ATOM 64774 SG CYSOB 35 170.815 28.637 107.620 1.00 73.10 S ATOM 26827 SG CYSFJ 35 149.421 19.892 108.852 1.00 80.06 S ATOM 64357 SG CYSOA 35 151.762 20.163 113.064 1.00 81.31 S ATOM 28495 SG CYSGC 35 39.847 126.071 51.915 1.00 81.09 S ATOM 97717 SG CYSVD 35 41.573 130.041 49.882 1.00 73.94 S ATOM 28912 SG CYSGD 35 49.993 110.128 41.625 1.00 83.01 S ATOM 97300 SG CYSVC 35 51.836 114.057 39.877 1.00 72.73 S ATOM 30163 SG CYSGG 35 49.462 59.385 69.922 1.00 61.98 S ATOM 61855 SG CYSNF 35 52.168 55.550 70.196 1.00 68.44 S ATOM 30580 SG CYSGH 35 39.082 59.721 88.879 1.00 68.47 S ATOM 61438 SG CYSNE 35 41.853 55.910 89.255 1.00 64.01 S ATOM 30997 SG CYSGI 35 28.116 71.454 103.477 1.00 73.61 S ATOM 73948 SG CYSQB 35 28.632 69.228 107.604 1.00 75.19 S ATOM 31414 SG CYSGJ 35 19.902 90.700 108.885 1.00 79.60 S ATOM 73531 SG CYSQA 35 20.217 88.549 113.006 1.00 81.59 S ATOM 32248 SG CYSHA 35 219.842 88.585 127.141 1.00 82.37 S ATOM 86458 SG CYSSJ 35 220.152 90.756 131.272 1.00 79.45 S ATOM 32665 SG CYSHB 35 211.486 69.406 132.531 1.00 75.43 S ATOM 86041 SG CYSSI 35 212.093 71.485 136.752 1.00 72.66 S ATOM 33082 SG CYSHC 35 200.426 51.744 126.084 1.00 78.37 S ATOM 65608 SG CYSOD 35 198.468 50.038 130.271 1.00 73.02 S ATOM 33499 SG CYSHD 35 190.224 41.560 110.029 1.00 74.22 S ATOM 65191 SG CYSOC 35 188.306 39.760 114.080 1.00 77.81 S ATOM 34750 SG CYSHG 35 190.754 70.035 59.403 1.00 70.75 S ATOM 93964 SG CYSUF 35 187.901 70.426 55.778 1.00 67.57 S ATOM 35167 SG CYSHH 35 200.957 89.026 59.820 1.00 78.02 S ATOM 93547 SG CYSUE 35 198.159 89.247 56.094 1.00 71.93 S ATOM 35584 SG CYSHI 35 211.890 103.459 71.548 1.00 78.92 S ATOM 46426 SG CYSKB 35 211.477 107.593 69.279 1.00 78.93 S ATOM 36001 SG CYSHJ 35 220.134 108.939 90.612 1.00 81.91 S ATOM 46009 SG CYSKA 35 219.773 112.996 88.433 1.00 89.25 S ATOM 36835 SG CYSIA 35 220.032 151.796 112.977 1.00 82.85 S ATOM 49762 SG CYSKJ 35 220.290 149.451 108.804 1.00 80.16 S ATOM 37252 SG CYSIB 35 211.480 170.865 107.616 1.00 75.80 S ATOM 49345 SG CYSKI 35 211.955 168.734 103.416 1.00 74.32 S ATOM 38503 SG CYSIE 35 184.102 198.239 151.014 1.00 63.22 S ATOM 58102 SG CYSMH 35 180.350 200.929 151.223 1.00 67.89 S ATOM 38920 SG CYSIF 35 184.385 187.854 169.718 1.00 68.09 S ATOM 57685 SG CYSMG 35 180.744 190.701 170.142 1.00 63.86 S ATOM 39337 SG CYSIG 35 190.809 170.137 180.881 1.00 69.44 S ATOM 80203 SG CYSRF 35 187.840 169.868 184.446 1.00 66.88 S ATOM 39754 SG CYSIH 35 200.789 151.105 180.240 1.00 77.67 S ATOM 79786 SG CYSRE 35 198.203 150.983 184.181 1.00 70.84 S ATOM 40171 SG CYSII 35 211.931 136.677 168.604 1.00 79.06 S ATOM 83122 SG CYSSB 35 211.531 132.512 170.853 1.00 78.94 S ATOM 40588 SG CYSIJ 35 220.033 131.248 149.566 1.00 81.74 S ATOM 82705 SG CYSSA 35 219.920 127.151 151.702 1.00 88.49 S ATOM 42256 SG CYSJC 35 126.044 200.279 51.898 1.00 80.45 S ATOM 88543 SG CYSTD 35 129.941 198.445 50.030 1.00 73.96 S ATOM 42673 SG CYSJD 35 110.106 190.162 41.726 1.00 82.36 S ATOM 88126 SG CYSTC 35 114.052 188.296 39.903 1.00 72.31 S ATOM 43090 SG CYSJE 35 89.084 184.011 42.050 1.00 69.56 S ATOM 99385 SG CYSVH 35 89.020 180.318 39.215 1.00 78.99 S ATOM 43507 SG CYSJF 35 70.286 184.391 52.405 1.00 66.93 S ATOM 98968 SG CYSVG 35 69.899 180.777 49.452 1.00 76.09 S ATOM 46843 SG CYSKC 35 200.312 114.047 51.800 1.00 81.65 S ATOM 93130 SG CYSUD 35 198.435 110.188 49.988 1.00 73.62 S ATOM 47260 SG CYSKD 35 190.166 130.212 41.640 1.00 83.45 S ATOM 92713 SG CYSUC 35 188.270 126.183 39.767 1.00 71.57 S ATOM 47677 SG CYSKE 35 184.079 150.973 42.003 1.00 69.23 S ATOM 90211 SG CYSTH 35 180.251 151.145 39.203 1.00 77.73 S ATOM 48094 SG CYSKF 35 184.409 169.777 52.489 1.00 66.43 S ATOM 89794 SG CYSTG 35 180.868 170.261 49.345 1.00 73.81 S ATOM 50596 SG CYSLA 35 127.176 151.797 219.855 1.00 82.56 S ATOM 81871 SG CYSRJ 35 131.198 149.351 219.849 1.00 83.47 S ATOM 51013 SG CYSLB 35 132.478 170.814 211.456 1.00 72.78 S ATOM 81454 SG CYSRI 35 136.570 168.826 212.091 1.00 76.82 S ATOM 51430 SG CYSLC 35 126.123 188.370 200.254 1.00 72.13 S ATOM 56434 SG CYSMD 35 130.083 190.218 198.488 1.00 81.88 S ATOM 51847 SG CYSLD 35 110.195 198.477 190.070 1.00 72.37 S ATOM 56017 SG CYSMC 35 114.008 200.356 188.372 1.00 78.70 S ATOM 53932 SG CYSLI 35 71.472 136.713 212.026 1.00 74.78 S ATOM A014U SG CYSWB 35 69.477 132.527 211.427 1.00 70.99 S ATOM 54349 SG CYSLJ 35 90.675 131.151 220.036 1.00 82.12 S ATOM A00T9 SG CYSWA 35 88.434 127.106 219.883 1.00 82.28 S ATOM 56851 SG CYSME 35 151.033 184.070 198.131 1.00 69.85 S ATOM 81037 SG CYSRH 35 151.166 180.357 201.021 1.00 79.90 S ATOM 57268 SG CYSMF 35 169.816 184.414 187.810 1.00 67.04 S ATOM 80620 SG CYSRG 35 170.206 180.778 190.618 1.00 73.84 S ATOM 59770 SG CYSNA 35 88.516 20.288 127.131 1.00 81.84 S ATOM 72697 SG CYSPJ 35 90.785 19.893 131.266 1.00 80.82 S ATOM 60187 SG CYSNB 35 69.346 28.640 132.491 1.00 73.39 S ATOM 72280 SG CYSPI 35 71.526 28.230 136.701 1.00 72.68 S ATOM 60604 SG CYSNC 35 51.919 39.758 126.038 1.00 76.46 S ATOM 74782 SG CYSQD 35 50.018 41.560 130.075 1.00 73.61 S ATOM 61021 SG CYSND 35 41.588 49.891 109.881 1.00 73.35 S ATOM 74365 SG CYSQC 35 39.787 51.995 113.955 1.00 78.84 S ATOM 66025 SG CYSOE 35 198.321 55.879 150.948 1.00 64.64 S ATOM 85624 SG CYSSH 35 200.949 59.808 151.202 1.00 68.34 S ATOM 66442 SG CYSOF 35 187.965 55.597 169.944 1.00 69.61 S ATOM 85207 SG CYSSG 35 190.650 59.326 170.235 1.00 64.76 S ATOM 66859 SG CYSOG 35 170.253 49.414 180.803 1.00 69.66 S ATOM A05YL SG CYSXF 35 169.780 52.295 184.400 1.00 66.91 S ATOM 67276 SG CYSOH 35 151.174 39.224 180.333 1.00 77.81 S ATOM A05N0 SG CYSXE 35 151.002 41.710 184.248 1.00 71.63 S ATOM 67693 SG CYSOI 35 136.724 28.084 168.644 1.00 78.18 S ATOM 69361 SG CYSPB 35 132.489 28.550 170.884 1.00 78.28 S ATOM 68110 SG CYSOJ 35 131.296 19.800 149.533 1.00 81.23 S ATOM 68944 SG CYSPA 35 127.136 20.126 151.729 1.00 89.20 S ATOM 69778 SG CYSPC 35 126.075 39.778 188.447 1.00 78.82 S ATOM A05BF SG CYSXD 35 130.103 41.360 190.387 1.00 73.95 S ATOM 70195 SG CYSPD 35 110.074 49.954 198.438 1.00 82.93 S ATOM A04ZU SG CYSXC 35 113.925 51.966 200.304 1.00 72.94 S ATOM 70612 SG CYSPE 35 89.117 55.928 198.342 1.00 69.08 S ATOM A032C SG CYSWH 35 89.000 59.698 201.132 1.00 78.53 S ATOM 71029 SG CYSPF 35 70.433 55.750 187.839 1.00 66.09 S ATOM A02QR SG CYSWG 35 69.910 59.326 190.708 1.00 71.85 S ATOM 71446 SG CYSPG 35 59.315 49.365 170.188 1.00 63.29 S ATOM 75616 SG CYSQF 35 55.658 52.184 169.895 1.00 68.69 S ATOM 71863 SG CYSPH 35 59.807 39.261 151.226 1.00 68.66 S ATOM 75199 SG CYSQE 35 55.889 41.713 151.145 1.00 65.77 S ATOM 76033 SG CYSQG 35 49.422 69.991 180.840 1.00 69.54 S ATOM A02F6 SG CYSWF 35 52.214 70.313 184.390 1.00 68.00 S ATOM 76450 SG CYSQH 35 39.137 88.980 180.376 1.00 78.39 S ATOM A023L SG CYSWE 35 41.912 89.240 184.075 1.00 72.17 S ATOM 78118 SG CYSRA 35 151.767 113.002 219.921 1.00 81.86 S ATOM A078X SG CYSXJ 35 149.521 108.863 220.190 1.00 82.16 S ATOM 78535 SG CYSRB 35 170.776 107.626 211.430 1.00 72.23 S ATOM A06XC SG CYSXI 35 168.656 103.515 211.920 1.00 75.84 S ATOM 78952 SG CYSRC 35 188.284 114.047 200.235 1.00 72.74 S ATOM 83956 SG CYSSD 35 190.162 110.181 198.443 1.00 83.60 S ATOM 79369 SG CYSRD 35 198.520 130.077 190.304 1.00 72.68 S ATOM 83539 SG CYSSC 35 200.325 126.102 188.313 1.00 79.63 S ATOM 84373 SG CYSSE 35 184.033 89.159 198.219 1.00 71.91 S ATOM A06LR SG CYSXH 35 180.366 88.833 201.005 1.00 78.21 S ATOM 84790 SG CYSSF 35 184.370 70.424 187.743 1.00 66.50 S ATOM A06A6 SG CYSXG 35 180.790 69.948 190.802 1.00 72.21 S ATOM 87292 SG CYSTA 35 112.932 151.852 20.378 1.00 83.06 S ATOM A0063 SG CYSVJ 35 108.841 149.366 20.183 1.00 81.89 S ATOM 87709 SG CYSTB 35 107.609 170.876 28.736 1.00 74.37 S ATOM 99802 SG CYSVI 35 103.525 168.818 28.113 1.00 77.02 S ATOM 90628 SG CYSTI 35 168.673 136.618 28.069 1.00 76.13 S ATOM 92296 SG CYSUB 35 170.713 132.517 28.691 1.00 71.33 S ATOM 91045 SG CYSTJ 35 149.337 131.162 20.032 1.00 82.79 S ATOM 91879 SG CYSUA 35 151.695 127.171 20.268 1.00 82.54 S ATOM A03DX SG CYSWI 35 103.461 71.387 212.217 1.00 76.17 S ATOM A04O9 SG CYSXB 35 107.658 69.411 211.493 1.00 72.76 S ATOM A03PI SG CYSWJ 35 108.804 90.726 220.374 1.00 83.00 S ATOM A04CO SG CYSXA 35 112.978 88.516 219.934 1.00 83.61 S Time building chain proxies: 39.65, per 1000 atoms: 0.36 Number of scatterers: 110208 At special positions: 0 Unit cell: (241.86, 241.86, 241.86, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 5 Type Number sf(0) Au 120 78.96 S 264 16.00 O 22176 8.00 N 18216 7.00 C 69432 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 - 3.50 Amino acid : False - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 26.68 Conformation dependent library (CDL) restraints added in 13.3 seconds 26928 Ramachandran restraints generated. 13464 Oldfield, 0 Emsley, 13464 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 26400 Finding SS restraints... Secondary structure from input PDB file: 0 helices and 264 sheets defined 0.0% alpha, 45.5% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 11.76 Creating SS restraints... Processing sheet with id=AA1, first strand: chain 'AA' and resid 66 through 70 Processing sheet with id=AA2, first strand: chain 'AA' and resid 34 through 36 Processing sheet with id=AA3, first strand: chain 'AB' and resid 66 through 70 Processing sheet with id=AA4, first strand: chain 'AC' and resid 66 through 70 Processing sheet with id=AA5, first strand: chain 'AD' and resid 66 through 70 Processing sheet with id=AA6, first strand: chain 'AE' and resid 66 through 70 Processing sheet with id=AA7, first strand: chain 'AF' and resid 66 through 70 Processing sheet with id=AA8, first strand: chain 'AG' and resid 66 through 70 Processing sheet with id=AA9, first strand: chain 'AH' and resid 66 through 70 Processing sheet with id=AB1, first strand: chain 'AI' and resid 66 through 70 Processing sheet with id=AB2, first strand: chain 'AJ' and resid 66 through 70 Processing sheet with id=AB3, first strand: chain 'BA' and resid 66 through 70 Processing sheet with id=AB4, first strand: chain 'BA' and resid 34 through 36 Processing sheet with id=AB5, first strand: chain 'BB' and resid 66 through 70 Processing sheet with id=AB6, first strand: chain 'BC' and resid 66 through 70 Processing sheet with id=AB7, first strand: chain 'BD' and resid 66 through 70 Processing sheet with id=AB8, first strand: chain 'BE' and resid 66 through 70 Processing sheet with id=AB9, first strand: chain 'BF' and resid 66 through 70 Processing sheet with id=AC1, first strand: chain 'BG' and resid 66 through 70 Processing sheet with id=AC2, first strand: chain 'BH' and resid 66 through 70 Processing sheet with id=AC3, first strand: chain 'BI' and resid 66 through 70 Processing sheet with id=AC4, first strand: chain 'BJ' and resid 66 through 70 Processing sheet with id=AC5, first strand: chain 'CA' and resid 66 through 70 Processing sheet with id=AC6, first strand: chain 'CA' and resid 34 through 36 Processing sheet with id=AC7, first strand: chain 'CB' and resid 66 through 70 Processing sheet with id=AC8, first strand: chain 'CC' and resid 66 through 70 Processing sheet with id=AC9, first strand: chain 'CD' and resid 66 through 70 Processing sheet with id=AD1, first strand: chain 'CE' and resid 66 through 70 Processing sheet with id=AD2, first strand: chain 'CF' and resid 66 through 70 Processing sheet with id=AD3, first strand: chain 'CG' and resid 66 through 70 Processing sheet with id=AD4, first strand: chain 'CH' and resid 66 through 70 Processing sheet with id=AD5, first strand: chain 'CI' and resid 66 through 70 Processing sheet with id=AD6, first strand: chain 'CJ' and resid 66 through 70 Processing sheet with id=AD7, first strand: chain 'DA' and resid 66 through 70 Processing sheet with id=AD8, first strand: chain 'DA' and resid 34 through 36 Processing sheet with id=AD9, first strand: chain 'DB' and resid 66 through 70 Processing sheet with id=AE1, first strand: chain 'DC' and resid 66 through 70 Processing sheet with id=AE2, first strand: chain 'DD' and resid 66 through 70 Processing sheet with id=AE3, first strand: chain 'DE' and resid 66 through 70 Processing sheet with id=AE4, first strand: chain 'DF' and resid 66 through 70 Processing sheet with id=AE5, first strand: chain 'DG' and resid 66 through 70 Processing sheet with id=AE6, first strand: chain 'DH' and resid 66 through 70 Processing sheet with id=AE7, first strand: chain 'DI' and resid 66 through 70 Processing sheet with id=AE8, first strand: chain 'DJ' and resid 66 through 70 Processing sheet with id=AE9, first strand: chain 'EA' and resid 66 through 70 Processing sheet with id=AF1, first strand: chain 'EA' and resid 34 through 36 Processing sheet with id=AF2, first strand: chain 'EB' and resid 66 through 70 Processing sheet with id=AF3, first strand: chain 'EC' and resid 66 through 70 Processing sheet with id=AF4, first strand: chain 'ED' and resid 66 through 70 Processing sheet with id=AF5, first strand: chain 'EE' and resid 66 through 70 Processing sheet with id=AF6, first strand: chain 'EF' and resid 66 through 70 Processing sheet with id=AF7, first strand: chain 'EG' and resid 66 through 70 Processing sheet with id=AF8, first strand: chain 'EH' and resid 66 through 70 Processing sheet with id=AF9, first strand: chain 'EI' and resid 66 through 70 Processing sheet with id=AG1, first strand: chain 'EJ' and resid 66 through 70 Processing sheet with id=AG2, first strand: chain 'FA' and resid 66 through 70 Processing sheet with id=AG3, first strand: chain 'FA' and resid 34 through 36 Processing sheet with id=AG4, first strand: chain 'FB' and resid 66 through 70 Processing sheet with id=AG5, first strand: chain 'FC' and resid 66 through 70 Processing sheet with id=AG6, first strand: chain 'FD' and resid 66 through 70 Processing sheet with id=AG7, first strand: chain 'FE' and resid 66 through 70 Processing sheet with id=AG8, first strand: chain 'FF' and resid 66 through 70 Processing sheet with id=AG9, first strand: chain 'FG' and resid 66 through 70 Processing sheet with id=AH1, first strand: chain 'FH' and resid 66 through 70 Processing sheet with id=AH2, first strand: chain 'FI' and resid 66 through 70 Processing sheet with id=AH3, first strand: chain 'FJ' and resid 66 through 70 Processing sheet with id=AH4, first strand: chain 'GA' and resid 66 through 70 Processing sheet with id=AH5, first strand: chain 'GA' and resid 34 through 36 Processing sheet with id=AH6, first strand: chain 'GB' and resid 66 through 70 Processing sheet with id=AH7, first strand: chain 'GC' and resid 66 through 70 Processing sheet with id=AH8, first strand: chain 'GD' and resid 66 through 70 Processing sheet with id=AH9, first strand: chain 'GE' and resid 66 through 70 Processing sheet with id=AI1, first strand: chain 'GF' and resid 66 through 70 Processing sheet with id=AI2, first strand: chain 'GG' and resid 66 through 70 Processing sheet with id=AI3, first strand: chain 'GH' and resid 66 through 70 Processing sheet with id=AI4, first strand: chain 'GI' and resid 66 through 70 Processing sheet with id=AI5, first strand: chain 'GJ' and resid 66 through 70 Processing sheet with id=AI6, first strand: chain 'HA' and resid 66 through 70 Processing sheet with id=AI7, first strand: chain 'HA' and resid 34 through 36 Processing sheet with id=AI8, first strand: chain 'HB' and resid 66 through 70 Processing sheet with id=AI9, first strand: chain 'HC' and resid 66 through 70 Processing sheet with id=AJ1, first strand: chain 'HD' and resid 66 through 70 Processing sheet with id=AJ2, first strand: chain 'HE' and resid 66 through 70 Processing sheet with id=AJ3, first strand: chain 'HF' and resid 66 through 70 Processing sheet with id=AJ4, first strand: chain 'HG' and resid 66 through 70 Processing sheet with id=AJ5, first strand: chain 'HH' and resid 66 through 70 Processing sheet with id=AJ6, first strand: chain 'HI' and resid 66 through 70 Processing sheet with id=AJ7, first strand: chain 'HJ' and resid 66 through 70 Processing sheet with id=AJ8, first strand: chain 'IA' and resid 66 through 70 Processing sheet with id=AJ9, first strand: chain 'IA' and resid 34 through 36 Processing sheet with id=AK1, first strand: chain 'IB' and resid 66 through 70 Processing sheet with id=AK2, first strand: chain 'IC' and resid 66 through 70 Processing sheet with id=AK3, first strand: chain 'ID' and resid 66 through 70 Processing sheet with id=AK4, first strand: chain 'IE' and resid 66 through 70 Processing sheet with id=AK5, first strand: chain 'IF' and resid 66 through 70 Processing sheet with id=AK6, first strand: chain 'IG' and resid 66 through 70 Processing sheet with id=AK7, first strand: chain 'IH' and resid 66 through 70 Processing sheet with id=AK8, first strand: chain 'II' and resid 66 through 70 Processing sheet with id=AK9, first strand: chain 'IJ' and resid 66 through 70 Processing sheet with id=AL1, first strand: chain 'JA' and resid 66 through 70 Processing sheet with id=AL2, first strand: chain 'JA' and resid 34 through 36 Processing sheet with id=AL3, first strand: chain 'JB' and resid 66 through 70 Processing sheet with id=AL4, first strand: chain 'JC' and resid 66 through 70 Processing sheet with id=AL5, first strand: chain 'JD' and resid 66 through 70 Processing sheet with id=AL6, first strand: chain 'JE' and resid 66 through 70 Processing sheet with id=AL7, first strand: chain 'JF' and resid 66 through 70 Processing sheet with id=AL8, first strand: chain 'JG' and resid 66 through 70 Processing sheet with id=AL9, first strand: chain 'JH' and resid 66 through 70 Processing sheet with id=AM1, first strand: chain 'JI' and resid 66 through 70 Processing sheet with id=AM2, first strand: chain 'JJ' and resid 66 through 70 Processing sheet with id=AM3, first strand: chain 'KA' and resid 66 through 70 Processing sheet with id=AM4, first strand: chain 'KA' and resid 34 through 36 Processing sheet with id=AM5, first strand: chain 'KB' and resid 66 through 70 Processing sheet with id=AM6, first strand: chain 'KC' and resid 66 through 70 Processing sheet with id=AM7, first strand: chain 'KD' and resid 66 through 70 Processing sheet with id=AM8, first strand: chain 'KE' and resid 66 through 70 Processing sheet with id=AM9, first strand: chain 'KF' and resid 66 through 70 Processing sheet with id=AN1, first strand: chain 'KG' and resid 66 through 70 Processing sheet with id=AN2, first strand: chain 'KH' and resid 66 through 70 Processing sheet with id=AN3, first strand: chain 'KI' and resid 66 through 70 Processing sheet with id=AN4, first strand: chain 'KJ' and resid 66 through 70 Processing sheet with id=AN5, first strand: chain 'LA' and resid 66 through 70 Processing sheet with id=AN6, first strand: chain 'LA' and resid 34 through 36 Processing sheet with id=AN7, first strand: chain 'LB' and resid 66 through 70 Processing sheet with id=AN8, first strand: chain 'LC' and resid 66 through 70 Processing sheet with id=AN9, first strand: chain 'LD' and resid 66 through 70 Processing sheet with id=AO1, first strand: chain 'LE' and resid 66 through 70 Processing sheet with id=AO2, first strand: chain 'LF' and resid 66 through 70 Processing sheet with id=AO3, first strand: chain 'LG' and resid 66 through 70 Processing sheet with id=AO4, first strand: chain 'LH' and resid 66 through 70 Processing sheet with id=AO5, first strand: chain 'LI' and resid 66 through 70 Processing sheet with id=AO6, first strand: chain 'LJ' and resid 66 through 70 Processing sheet with id=AO7, first strand: chain 'MA' and resid 66 through 70 Processing sheet with id=AO8, first strand: chain 'MA' and resid 34 through 36 Processing sheet with id=AO9, first strand: chain 'MB' and resid 66 through 70 Processing sheet with id=AP1, first strand: chain 'MC' and resid 66 through 70 Processing sheet with id=AP2, first strand: chain 'MD' and resid 66 through 70 Processing sheet with id=AP3, first strand: chain 'ME' and resid 66 through 70 Processing sheet with id=AP4, first strand: chain 'MF' and resid 66 through 70 Processing sheet with id=AP5, first strand: chain 'MG' and resid 66 through 70 Processing sheet with id=AP6, first strand: chain 'MH' and resid 66 through 70 Processing sheet with id=AP7, first strand: chain 'MI' and resid 66 through 70 Processing sheet with id=AP8, first strand: chain 'MJ' and resid 66 through 70 Processing sheet with id=AP9, first strand: chain 'NA' and resid 66 through 70 Processing sheet with id=AQ1, first strand: chain 'NA' and resid 34 through 36 Processing sheet with id=AQ2, first strand: chain 'NB' and resid 66 through 70 Processing sheet with id=AQ3, first strand: chain 'NC' and resid 66 through 70 Processing sheet with id=AQ4, first strand: chain 'ND' and resid 66 through 70 Processing sheet with id=AQ5, first strand: chain 'NE' and resid 66 through 70 Processing sheet with id=AQ6, first strand: chain 'NF' and resid 66 through 70 Processing sheet with id=AQ7, first strand: chain 'NG' and resid 66 through 70 Processing sheet with id=AQ8, first strand: chain 'NH' and resid 66 through 70 Processing sheet with id=AQ9, first strand: chain 'NI' and resid 66 through 70 Processing sheet with id=AR1, first strand: chain 'NJ' and resid 66 through 70 Processing sheet with id=AR2, first strand: chain 'OA' and resid 66 through 70 Processing sheet with id=AR3, first strand: chain 'OA' and resid 34 through 36 Processing sheet with id=AR4, first strand: chain 'OB' and resid 66 through 70 Processing sheet with id=AR5, first strand: chain 'OC' and resid 66 through 70 Processing sheet with id=AR6, first strand: chain 'OD' and resid 66 through 70 Processing sheet with id=AR7, first strand: chain 'OE' and resid 66 through 70 Processing sheet with id=AR8, first strand: chain 'OF' and resid 66 through 70 Processing sheet with id=AR9, first strand: chain 'OG' and resid 66 through 70 Processing sheet with id=AS1, first strand: chain 'OH' and resid 66 through 70 Processing sheet with id=AS2, first strand: chain 'OI' and resid 66 through 70 Processing sheet with id=AS3, first strand: chain 'OJ' and resid 66 through 70 Processing sheet with id=AS4, first strand: chain 'PA' and resid 66 through 70 Processing sheet with id=AS5, first strand: chain 'PA' and resid 34 through 36 Processing sheet with id=AS6, first strand: chain 'PB' and resid 66 through 70 Processing sheet with id=AS7, first strand: chain 'PC' and resid 66 through 70 Processing sheet with id=AS8, first strand: chain 'PD' and resid 66 through 70 Processing sheet with id=AS9, first strand: chain 'PE' and resid 66 through 70 Processing sheet with id=AT1, first strand: chain 'PF' and resid 66 through 70 Processing sheet with id=AT2, first strand: chain 'PG' and resid 66 through 70 Processing sheet with id=AT3, first strand: chain 'PH' and resid 66 through 70 Processing sheet with id=AT4, first strand: chain 'PI' and resid 66 through 70 Processing sheet with id=AT5, first strand: chain 'PJ' and resid 66 through 70 Processing sheet with id=AT6, first strand: chain 'QA' and resid 66 through 70 Processing sheet with id=AT7, first strand: chain 'QA' and resid 34 through 36 Processing sheet with id=AT8, first strand: chain 'QB' and resid 66 through 70 Processing sheet with id=AT9, first strand: chain 'QC' and resid 66 through 70 Processing sheet with id=AU1, first strand: chain 'QD' and resid 66 through 70 Processing sheet with id=AU2, first strand: chain 'QE' and resid 66 through 70 Processing sheet with id=AU3, first strand: chain 'QF' and resid 66 through 70 Processing sheet with id=AU4, first strand: chain 'QG' and resid 66 through 70 Processing sheet with id=AU5, first strand: chain 'QH' and resid 66 through 70 Processing sheet with id=AU6, first strand: chain 'QI' and resid 66 through 70 Processing sheet with id=AU7, first strand: chain 'QJ' and resid 66 through 70 Processing sheet with id=AU8, first strand: chain 'RA' and resid 66 through 70 Processing sheet with id=AU9, first strand: chain 'RA' and resid 34 through 36 Processing sheet with id=AV1, first strand: chain 'RB' and resid 66 through 70 Processing sheet with id=AV2, first strand: chain 'RC' and resid 66 through 70 Processing sheet with id=AV3, first strand: chain 'RD' and resid 66 through 70 Processing sheet with id=AV4, first strand: chain 'RE' and resid 66 through 70 Processing sheet with id=AV5, first strand: chain 'RF' and resid 66 through 70 Processing sheet with id=AV6, first strand: chain 'RG' and resid 66 through 70 Processing sheet with id=AV7, first strand: chain 'RH' and resid 66 through 70 Processing sheet with id=AV8, first strand: chain 'RI' and resid 66 through 70 Processing sheet with id=AV9, first strand: chain 'RJ' and resid 66 through 70 Processing sheet with id=AW1, first strand: chain 'SA' and resid 66 through 70 Processing sheet with id=AW2, first strand: chain 'SA' and resid 34 through 36 Processing sheet with id=AW3, first strand: chain 'SB' and resid 66 through 70 Processing sheet with id=AW4, first strand: chain 'SC' and resid 66 through 70 Processing sheet with id=AW5, first strand: chain 'SD' and resid 66 through 70 Processing sheet with id=AW6, first strand: chain 'SE' and resid 66 through 70 Processing sheet with id=AW7, first strand: chain 'SF' and resid 66 through 70 Processing sheet with id=AW8, first strand: chain 'SG' and resid 66 through 70 Processing sheet with id=AW9, first strand: chain 'SH' and resid 66 through 70 Processing sheet with id=AX1, first strand: chain 'SI' and resid 66 through 70 Processing sheet with id=AX2, first strand: chain 'SJ' and resid 66 through 70 Processing sheet with id=AX3, first strand: chain 'TA' and resid 66 through 70 Processing sheet with id=AX4, first strand: chain 'TA' and resid 34 through 36 Processing sheet with id=AX5, first strand: chain 'TB' and resid 66 through 70 Processing sheet with id=AX6, first strand: chain 'TC' and resid 66 through 70 Processing sheet with id=AX7, first strand: chain 'TD' and resid 66 through 70 Processing sheet with id=AX8, first strand: chain 'TE' and resid 66 through 70 Processing sheet with id=AX9, first strand: chain 'TF' and resid 66 through 70 Processing sheet with id=AY1, first strand: chain 'TG' and resid 66 through 70 Processing sheet with id=AY2, first strand: chain 'TH' and resid 66 through 70 Processing sheet with id=AY3, first strand: chain 'TI' and resid 66 through 70 Processing sheet with id=AY4, first strand: chain 'TJ' and resid 66 through 70 Processing sheet with id=AY5, first strand: chain 'UA' and resid 66 through 70 Processing sheet with id=AY6, first strand: chain 'UA' and resid 34 through 36 Processing sheet with id=AY7, first strand: chain 'UB' and resid 66 through 70 Processing sheet with id=AY8, first strand: chain 'UC' and resid 66 through 70 Processing sheet with id=AY9, first strand: chain 'UD' and resid 66 through 70 Processing sheet with id=AZ1, first strand: chain 'UE' and resid 66 through 70 Processing sheet with id=AZ2, first strand: chain 'UF' and resid 66 through 70 Processing sheet with id=AZ3, first strand: chain 'UG' and resid 66 through 70 Processing sheet with id=AZ4, first strand: chain 'UH' and resid 66 through 70 Processing sheet with id=AZ5, first strand: chain 'UI' and resid 66 through 70 Processing sheet with id=AZ6, first strand: chain 'UJ' and resid 66 through 70 Processing sheet with id=AZ7, first strand: chain 'VA' and resid 66 through 70 Processing sheet with id=AZ8, first strand: chain 'VA' and resid 34 through 36 Processing sheet with id=AZ9, first strand: chain 'VB' and resid 66 through 70 Processing sheet with id=BA1, first strand: chain 'VC' and resid 66 through 70 Processing sheet with id=BA2, first strand: chain 'VD' and resid 66 through 70 Processing sheet with id=BA3, first strand: chain 'VE' and resid 66 through 70 Processing sheet with id=BA4, first strand: chain 'VF' and resid 66 through 70 Processing sheet with id=BA5, first strand: chain 'VG' and resid 66 through 70 Processing sheet with id=BA6, first strand: chain 'VH' and resid 66 through 70 Processing sheet with id=BA7, first strand: chain 'VI' and resid 66 through 70 Processing sheet with id=BA8, first strand: chain 'VJ' and resid 66 through 70 Processing sheet with id=BA9, first strand: chain 'WA' and resid 66 through 70 Processing sheet with id=BB1, first strand: chain 'WA' and resid 34 through 36 Processing sheet with id=BB2, first strand: chain 'WB' and resid 66 through 70 Processing sheet with id=BB3, first strand: chain 'WC' and resid 66 through 70 Processing sheet with id=BB4, first strand: chain 'WD' and resid 66 through 70 Processing sheet with id=BB5, first strand: chain 'WE' and resid 66 through 70 Processing sheet with id=BB6, first strand: chain 'WF' and resid 66 through 70 Processing sheet with id=BB7, first strand: chain 'WG' and resid 66 through 70 Processing sheet with id=BB8, first strand: chain 'WH' and resid 66 through 70 Processing sheet with id=BB9, first strand: chain 'WI' and resid 66 through 70 Processing sheet with id=BC1, first strand: chain 'WJ' and resid 66 through 70 Processing sheet with id=BC2, first strand: chain 'XA' and resid 66 through 70 Processing sheet with id=BC3, first strand: chain 'XA' and resid 34 through 36 Processing sheet with id=BC4, first strand: chain 'XB' and resid 66 through 70 Processing sheet with id=BC5, first strand: chain 'XC' and resid 66 through 70 Processing sheet with id=BC6, first strand: chain 'XD' and resid 66 through 70 Processing sheet with id=BC7, first strand: chain 'XE' and resid 66 through 70 Processing sheet with id=BC8, first strand: chain 'XF' and resid 66 through 70 Processing sheet with id=BC9, first strand: chain 'XG' and resid 66 through 70 Processing sheet with id=BD1, first strand: chain 'XH' and resid 66 through 70 Processing sheet with id=BD2, first strand: chain 'XI' and resid 66 through 70 Processing sheet with id=BD3, first strand: chain 'XJ' and resid 66 through 70 6336 hydrogen bonds defined for protein. 15048 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: 84.52 Time building geometry restraints manager: 29.86 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.23 - 1.34: 36696 1.34 - 1.46: 22720 1.46 - 1.57: 51200 1.57 - 1.69: 0 1.69 - 1.81: 264 Bond restraints: 110880 Sorted by residual: bond pdb=" CB ILEMG 43 " pdb=" CG2 ILEMG 43 " ideal model delta sigma weight residual 1.521 1.483 0.038 3.30e-02 9.18e+02 1.32e+00 bond pdb=" CB ILEVG 43 " pdb=" CG2 ILEVG 43 " ideal model delta sigma weight residual 1.521 1.483 0.038 3.30e-02 9.18e+02 1.32e+00 bond pdb=" CB ILEQF 43 " pdb=" CG2 ILEQF 43 " ideal model delta sigma weight residual 1.521 1.483 0.038 3.30e-02 9.18e+02 1.31e+00 bond pdb=" CB ILEAJ 43 " pdb=" CG2 ILEAJ 43 " ideal model delta sigma weight residual 1.521 1.483 0.038 3.30e-02 9.18e+02 1.31e+00 bond pdb=" CB ILEKB 43 " pdb=" CG2 ILEKB 43 " ideal model delta sigma weight residual 1.521 1.483 0.038 3.30e-02 9.18e+02 1.31e+00 ... (remaining 110875 not shown) Histogram of bond angle deviations from ideal: 105.99 - 111.07: 51110 111.07 - 116.15: 27869 116.15 - 121.24: 37393 121.24 - 126.32: 31996 126.32 - 131.40: 528 Bond angle restraints: 148896 Sorted by residual: angle pdb=" N HISKC 49 " pdb=" CA HISKC 49 " pdb=" C HISKC 49 " ideal model delta sigma weight residual 111.03 113.04 -2.01 1.11e+00 8.12e-01 3.27e+00 angle pdb=" NE ARGRJ 56 " pdb=" CZ ARGRJ 56 " pdb=" NH1 ARGRJ 56 " ideal model delta sigma weight residual 121.50 119.70 1.80 1.00e+00 1.00e+00 3.23e+00 angle pdb=" C LYSUK 11 " pdb=" N ALAUK 12 " pdb=" CA ALAUK 12 " ideal model delta sigma weight residual 121.99 119.31 2.68 1.49e+00 4.50e-01 3.23e+00 angle pdb=" C LYSQB 11 " pdb=" N ALAQB 12 " pdb=" CA ALAQB 12 " ideal model delta sigma weight residual 121.99 119.32 2.67 1.49e+00 4.50e-01 3.22e+00 angle pdb=" N HISAK 49 " pdb=" CA HISAK 49 " pdb=" C HISAK 49 " ideal model delta sigma weight residual 111.03 113.02 -1.99 1.11e+00 8.12e-01 3.22e+00 ... (remaining 148891 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 8.94: 49235 8.94 - 17.89: 8455 17.89 - 26.83: 4878 26.83 - 35.78: 1848 35.78 - 44.72: 1584 Dihedral angle restraints: 66000 sinusoidal: 25344 harmonic: 40656 Sorted by residual: dihedral pdb=" CA GLNUJ 62 " pdb=" CB GLNUJ 62 " pdb=" CG GLNUJ 62 " pdb=" CD GLNUJ 62 " ideal model delta sinusoidal sigma weight residual -180.00 -142.00 -38.00 3 1.50e+01 4.44e-03 6.67e+00 dihedral pdb=" CA GLNHH 62 " pdb=" CB GLNHH 62 " pdb=" CG GLNHH 62 " pdb=" CD GLNHH 62 " ideal model delta sinusoidal sigma weight residual -180.00 -142.02 -37.98 3 1.50e+01 4.44e-03 6.67e+00 dihedral pdb=" CA GLNDH 62 " pdb=" CB GLNDH 62 " pdb=" CG GLNDH 62 " pdb=" CD GLNDH 62 " ideal model delta sinusoidal sigma weight residual -180.00 -142.02 -37.98 3 1.50e+01 4.44e-03 6.67e+00 ... (remaining 65997 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.025: 9445 0.025 - 0.049: 4177 0.049 - 0.074: 1416 0.074 - 0.099: 1728 0.099 - 0.123: 1450 Chirality restraints: 18216 Sorted by residual: chirality pdb=" CA ILEWJ 68 " pdb=" N ILEWJ 68 " pdb=" C ILEWJ 68 " pdb=" CB ILEWJ 68 " both_signs ideal model delta sigma weight residual False 2.43 2.56 -0.12 2.00e-01 2.50e+01 3.80e-01 chirality pdb=" CA ILERK 68 " pdb=" N ILERK 68 " pdb=" C ILERK 68 " pdb=" CB ILERK 68 " both_signs ideal model delta sigma weight residual False 2.43 2.56 -0.12 2.00e-01 2.50e+01 3.74e-01 chirality pdb=" CA ILEIA 68 " pdb=" N ILEIA 68 " pdb=" C ILEIA 68 " pdb=" CB ILEIA 68 " both_signs ideal model delta sigma weight residual False 2.43 2.56 -0.12 2.00e-01 2.50e+01 3.74e-01 ... (remaining 18213 not shown) Planarity restraints: 18744 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CB PHEFE 7 " 0.006 2.00e-02 2.50e+03 5.57e-03 5.43e-01 pdb=" CG PHEFE 7 " -0.013 2.00e-02 2.50e+03 pdb=" CD1 PHEFE 7 " 0.002 2.00e-02 2.50e+03 pdb=" CD2 PHEFE 7 " 0.002 2.00e-02 2.50e+03 pdb=" CE1 PHEFE 7 " 0.001 2.00e-02 2.50e+03 pdb=" CE2 PHEFE 7 " 0.001 2.00e-02 2.50e+03 pdb=" CZ PHEFE 7 " 0.000 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB PHEDI 7 " 0.006 2.00e-02 2.50e+03 5.56e-03 5.42e-01 pdb=" CG PHEDI 7 " -0.013 2.00e-02 2.50e+03 pdb=" CD1 PHEDI 7 " 0.003 2.00e-02 2.50e+03 pdb=" CD2 PHEDI 7 " 0.002 2.00e-02 2.50e+03 pdb=" CE1 PHEDI 7 " 0.001 2.00e-02 2.50e+03 pdb=" CE2 PHEDI 7 " 0.001 2.00e-02 2.50e+03 pdb=" CZ PHEDI 7 " 0.001 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB PHELB 7 " -0.006 2.00e-02 2.50e+03 5.56e-03 5.41e-01 pdb=" CG PHELB 7 " 0.013 2.00e-02 2.50e+03 pdb=" CD1 PHELB 7 " -0.002 2.00e-02 2.50e+03 pdb=" CD2 PHELB 7 " -0.002 2.00e-02 2.50e+03 pdb=" CE1 PHELB 7 " -0.001 2.00e-02 2.50e+03 pdb=" CE2 PHELB 7 " -0.001 2.00e-02 2.50e+03 pdb=" CZ PHELB 7 " -0.001 2.00e-02 2.50e+03 ... (remaining 18741 not shown) Histogram of nonbonded interaction distances: 2.26 - 2.79: 25622 2.79 - 3.32: 78749 3.32 - 3.85: 170876 3.85 - 4.37: 190332 4.37 - 4.90: 365047 Nonbonded interactions: 830626 Sorted by model distance: nonbonded pdb=" SG CYSWF 35 " pdb="AU AUQG 101 " model vdw 2.263 2.980 nonbonded pdb=" SG CYSQG 35 " pdb="AU AUQG 101 " model vdw 2.266 2.980 nonbonded pdb=" SG CYSCH 35 " pdb="AU AUBE 101 " model vdw 2.281 2.980 nonbonded pdb=" SG CYSBE 35 " pdb="AU AUBE 101 " model vdw 2.283 2.980 nonbonded pdb=" O PHEIH 7 " pdb=" NE2 HISII 65 " model vdw 2.284 2.520 ... (remaining 830621 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Found NCS groups: ncs_group { reference = (chain 'AA' and resid 6 through 71) selection = (chain 'AB' and resid 6 through 71) selection = (chain 'AC' and resid 6 through 71) selection = (chain 'AD' and resid 6 through 71) selection = (chain 'AE' and resid 6 through 71) selection = (chain 'AF' and resid 6 through 71) selection = (chain 'AG' and resid 6 through 71) selection = (chain 'AH' and resid 6 through 71) selection = (chain 'AI' and resid 6 through 71) selection = (chain 'AJ' and resid 6 through 71) selection = chain 'AK' selection = (chain 'BA' and resid 6 through 71) selection = (chain 'BB' and resid 6 through 71) selection = (chain 'BC' and resid 6 through 71) selection = (chain 'BD' and resid 6 through 71) selection = (chain 'BE' and resid 6 through 71) selection = (chain 'BF' and resid 6 through 71) selection = (chain 'BG' and resid 6 through 71) selection = (chain 'BH' and resid 6 through 71) selection = (chain 'BI' and resid 6 through 71) selection = (chain 'BJ' and resid 6 through 71) selection = chain 'BK' selection = (chain 'CA' and resid 6 through 71) selection = (chain 'CB' and resid 6 through 71) selection = (chain 'CC' and resid 6 through 71) selection = (chain 'CD' and resid 6 through 71) selection = (chain 'CE' and resid 6 through 71) selection = (chain 'CF' and resid 6 through 71) selection = chain 'CG' selection = chain 'CH' selection = (chain 'CI' and resid 6 through 71) selection = (chain 'CJ' and resid 6 through 71) selection = chain 'CK' selection = (chain 'DA' and resid 6 through 71) selection = (chain 'DB' and resid 6 through 71) selection = (chain 'DC' and resid 6 through 71) selection = (chain 'DD' and resid 6 through 71) selection = (chain 'DE' and resid 6 through 71) selection = (chain 'DF' and resid 6 through 71) selection = (chain 'DG' and resid 6 through 71) selection = (chain 'DH' and resid 6 through 71) selection = (chain 'DI' and resid 6 through 71) selection = (chain 'DJ' and resid 6 through 71) selection = chain 'DK' selection = chain 'EA' selection = chain 'EB' selection = chain 'EC' selection = chain 'ED' selection = (chain 'EE' and resid 6 through 71) selection = (chain 'EF' and resid 6 through 71) selection = (chain 'EG' and resid 6 through 71) selection = (chain 'EH' and resid 6 through 71) selection = (chain 'EI' and resid 6 through 71) selection = (chain 'EJ' and resid 6 through 71) selection = chain 'EK' selection = (chain 'FA' and resid 6 through 71) selection = (chain 'FB' and resid 6 through 71) selection = chain 'FC' selection = chain 'FD' selection = (chain 'FE' and resid 6 through 71) selection = (chain 'FF' and resid 6 through 71) selection = (chain 'FG' and resid 6 through 71) selection = (chain 'FH' and resid 6 through 71) selection = (chain 'FI' and resid 6 through 71) selection = (chain 'FJ' and resid 6 through 71) selection = chain 'FK' selection = chain 'GA' selection = chain 'GB' selection = (chain 'GC' and resid 6 through 71) selection = (chain 'GD' and resid 6 through 71) selection = chain 'GE' selection = chain 'GF' selection = (chain 'GG' and resid 6 through 71) selection = (chain 'GH' and resid 6 through 71) selection = (chain 'GI' and resid 6 through 71) selection = (chain 'GJ' and resid 6 through 71) selection = chain 'GK' selection = (chain 'HA' and resid 6 through 71) selection = (chain 'HB' and resid 6 through 71) selection = (chain 'HC' and resid 6 through 71) selection = (chain 'HD' and resid 6 through 71) selection = chain 'HE' selection = chain 'HF' selection = (chain 'HG' and resid 6 through 71) selection = (chain 'HH' and resid 6 through 71) selection = (chain 'HI' and resid 6 through 71) selection = (chain 'HJ' and resid 6 through 71) selection = chain 'HK' selection = (chain 'IA' and resid 6 through 71) selection = (chain 'IB' and resid 6 through 71) selection = chain 'IC' selection = chain 'ID' selection = (chain 'IE' and resid 6 through 71) selection = (chain 'IF' and resid 6 through 71) selection = (chain 'IG' and resid 6 through 71) selection = (chain 'IH' and resid 6 through 71) selection = (chain 'II' and resid 6 through 71) selection = (chain 'IJ' and resid 6 through 71) selection = chain 'IK' selection = chain 'JA' selection = chain 'JB' selection = (chain 'JC' and resid 6 through 71) selection = (chain 'JD' and resid 6 through 71) selection = (chain 'JE' and resid 6 through 71) selection = (chain 'JF' and resid 6 through 71) selection = chain 'JG' selection = chain 'JH' selection = chain 'JI' selection = chain 'JJ' selection = chain 'JK' selection = chain 'KA' selection = chain 'KB' selection = (chain 'KC' and resid 6 through 71) selection = (chain 'KD' and resid 6 through 71) selection = (chain 'KE' and resid 6 through 71) selection = (chain 'KF' and resid 6 through 71) selection = chain 'KG' selection = chain 'KH' selection = chain 'KI' selection = chain 'KJ' selection = chain 'KK' selection = (chain 'LA' and resid 6 through 71) selection = (chain 'LB' and resid 6 through 71) selection = (chain 'LC' and resid 6 through 71) selection = (chain 'LD' and resid 6 through 71) selection = chain 'LE' selection = chain 'LF' selection = chain 'LG' selection = chain 'LH' selection = (chain 'LI' and resid 6 through 71) selection = (chain 'LJ' and resid 6 through 71) selection = chain 'LK' selection = chain 'MA' selection = chain 'MB' selection = chain 'MC' selection = chain 'MD' selection = (chain 'ME' and resid 6 through 71) selection = (chain 'MF' and resid 6 through 71) selection = chain 'MG' selection = chain 'MH' selection = chain 'MI' selection = chain 'MJ' selection = chain 'MK' selection = (chain 'NA' and resid 6 through 71) selection = (chain 'NB' and resid 6 through 71) selection = (chain 'NC' and resid 6 through 71) selection = (chain 'ND' and resid 6 through 71) selection = chain 'NE' selection = chain 'NF' selection = chain 'NG' selection = chain 'NH' selection = chain 'NI' selection = chain 'NJ' selection = chain 'NK' selection = chain 'OA' selection = chain 'OB' selection = chain 'OC' selection = chain 'OD' selection = (chain 'OE' and resid 6 through 71) selection = (chain 'OF' and resid 6 through 71) selection = (chain 'OG' and resid 6 through 71) selection = (chain 'OH' and resid 6 through 71) selection = (chain 'OI' and resid 6 through 71) selection = (chain 'OJ' and resid 6 through 71) selection = chain 'OK' selection = chain 'PA' selection = chain 'PB' selection = (chain 'PC' and resid 6 through 71) selection = (chain 'PD' and resid 6 through 71) selection = (chain 'PE' and resid 6 through 71) selection = (chain 'PF' and resid 6 through 71) selection = (chain 'PG' and resid 6 through 71) selection = (chain 'PH' and resid 6 through 71) selection = chain 'PI' selection = chain 'PJ' selection = chain 'PK' selection = chain 'QA' selection = chain 'QB' selection = chain 'QC' selection = chain 'QD' selection = chain 'QE' selection = chain 'QF' selection = (chain 'QG' and resid 6 through 71) selection = (chain 'QH' and resid 6 through 71) selection = chain 'QI' selection = chain 'QJ' selection = chain 'QK' selection = (chain 'RA' and resid 6 through 71) selection = (chain 'RB' and resid 6 through 71) selection = (chain 'RC' and resid 6 through 71) selection = (chain 'RD' and resid 6 through 71) selection = chain 'RE' selection = chain 'RF' selection = chain 'RG' selection = chain 'RH' selection = chain 'RI' selection = chain 'RJ' selection = chain 'RK' selection = chain 'SA' selection = chain 'SB' selection = chain 'SC' selection = chain 'SD' selection = (chain 'SE' and resid 6 through 71) selection = (chain 'SF' and resid 6 through 71) selection = chain 'SG' selection = chain 'SH' selection = chain 'SI' selection = chain 'SJ' selection = chain 'SK' selection = (chain 'TA' and resid 6 through 71) selection = (chain 'TB' and resid 6 through 71) selection = chain 'TC' selection = chain 'TD' selection = chain 'TE' selection = chain 'TF' selection = chain 'TG' selection = chain 'TH' selection = (chain 'TI' and resid 6 through 71) selection = (chain 'TJ' and resid 6 through 71) selection = chain 'TK' selection = chain 'UA' selection = chain 'UB' selection = chain 'UC' selection = chain 'UD' selection = chain 'UE' selection = chain 'UF' selection = chain 'UG' selection = chain 'UH' selection = chain 'UI' selection = chain 'UJ' selection = chain 'UK' selection = chain 'VA' selection = chain 'VB' selection = chain 'VC' selection = chain 'VD' selection = chain 'VE' selection = chain 'VF' selection = chain 'VG' selection = chain 'VH' selection = chain 'VI' selection = chain 'VJ' selection = chain 'VK' selection = chain 'WA' selection = chain 'WB' selection = chain 'WC' selection = chain 'WD' selection = chain 'WE' selection = chain 'WF' selection = chain 'WG' selection = chain 'WH' selection = (chain 'WI' and resid 6 through 71) selection = (chain 'WJ' and resid 6 through 71) selection = chain 'WK' selection = chain 'XA' selection = chain 'XB' selection = chain 'XC' selection = chain 'XD' selection = chain 'XE' selection = chain 'XF' selection = chain 'XG' selection = chain 'XH' selection = chain 'XI' selection = chain 'XJ' selection = chain 'XK' } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as group one per residue Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.010 Normalize map: mean=0, sd=1: 0.410 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: 0.090 Extract box with map and model: 6.950 Check model and map are aligned: 1.180 Set scattering table: 0.750 Process input model: 247.250 Find NCS groups from input model: 8.440 Set up NCS constraints: 5.200 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: 0.020 Load rotamer database and sin/cos tables:2.530 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 272.830 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7908 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 0.038 110880 Z= 0.493 Angle : 0.663 3.086 148896 Z= 0.406 Chirality : 0.049 0.123 18216 Planarity : 0.002 0.006 18744 Dihedral : 14.123 44.723 39600 Min Nonbonded Distance : 2.263 Molprobity Statistics. All-atom Clashscore : 1.75 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.96 % Favored : 98.04 % Rotamer: Outliers : 0.00 % Allowed : 4.99 % Favored : 95.01 % 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: -2.37 (0.06), residues: 13464 helix: None (None), residues: 0 sheet: -1.30 (0.05), residues: 8712 loop : -1.76 (0.06), residues: 4752 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.001 0.000 HISBG 65 PHE 0.013 0.002 PHEFE 7 TYR 0.010 0.002 TYRFH 60 ARG 0.002 0.000 ARGUI 56 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26928 Ramachandran restraints generated. 13464 Oldfield, 0 Emsley, 13464 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26928 Ramachandran restraints generated. 13464 Oldfield, 0 Emsley, 13464 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 5341 residues out of total 12144 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 5341 time to evaluate : 9.267 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: 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: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash outliers start: 0 outliers final: 0 residues processed: 5341 average time/residue: 0.9443 time to fit residues: 8688.3068 Evaluate side-chains 3236 residues out of total 12144 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 3236 time to evaluate : 8.980 Switching outliers to nearest non-outliers outliers start: 0 outliers final: 0 residues processed: 0 time to fit residues: 11.0333 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1320 random chunks: chunk 1114 optimal weight: 5.9990 chunk 1000 optimal weight: 4.9990 chunk 555 optimal weight: 10.0000 chunk 341 optimal weight: 10.0000 chunk 674 optimal weight: 0.6980 chunk 534 optimal weight: 9.9990 chunk 1034 optimal weight: 3.9990 chunk 400 optimal weight: 3.9990 chunk 629 optimal weight: 9.9990 chunk 770 optimal weight: 8.9990 chunk 1198 optimal weight: 1.9990 overall best weight: 3.1388 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: AB 62 GLN AE 49 HIS AG 62 GLN AI 62 GLN BD 62 GLN BE 49 HIS BG 62 GLN BI 62 GLN CE 49 HIS CG 62 GLN CI 62 GLN DB 62 GLN DE 49 HIS DF 49 HIS DG 62 GLN DI 62 GLN EC 49 HIS ED 62 GLN EE 49 HIS EG 62 GLN EI 62 GLN FE 49 HIS FG 62 GLN FI 62 GLN GB 62 GLN GC 49 HIS GD 62 GLN GE 49 HIS GG 62 GLN GI 62 GLN HB 62 GLN HG 62 GLN HI 62 GLN IE 49 HIS IG 62 GLN II 62 GLN IJ 49 HIS JD 62 GLN JE 49 HIS JG 62 GLN JI 62 GLN JJ 49 HIS KE 49 HIS KG 62 GLN KI 62 GLN LC 49 HIS LE 49 HIS LI 62 GLN MC 49 HIS MD 62 GLN ME 49 HIS MG 62 GLN MI 62 GLN ND 62 GLN NE 49 HIS NG 62 GLN NI 62 GLN OB 62 GLN OI 62 GLN PE 49 HIS PG 62 GLN PI 49 HIS PI 62 GLN QB 62 GLN QC 49 HIS QI 62 GLN RA 62 GLN RE 49 HIS RI 62 GLN SC 49 HIS SE 49 HIS SI 62 GLN TE 49 HIS UD 62 GLN UE 49 HIS UI 62 GLN VA 62 GLN VE 49 HIS WE 49 HIS WG 62 GLN WI 62 GLN XD 62 GLN XG 62 GLN XI 62 GLN Total number of N/Q/H flips: 84 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8003 moved from start: 0.4059 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.034 110880 Z= 0.254 Angle : 0.538 7.063 148896 Z= 0.291 Chirality : 0.052 0.166 18216 Planarity : 0.003 0.046 18744 Dihedral : 4.283 14.081 14520 Min Nonbonded Distance : 2.137 Molprobity Statistics. All-atom Clashscore : 8.35 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.41 % Favored : 99.59 % Rotamer: Outliers : 5.85 % Allowed : 20.47 % Favored : 73.68 % 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: -1.75 (0.07), residues: 13464 helix: None (None), residues: 0 sheet: -1.02 (0.05), residues: 8712 loop : -1.10 (0.08), residues: 4752 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.006 0.001 HISFI 49 PHE 0.026 0.002 PHEHG 7 TYR 0.022 0.004 TYRMK 60 ARG 0.011 0.001 ARGHD 56 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26928 Ramachandran restraints generated. 13464 Oldfield, 0 Emsley, 13464 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26928 Ramachandran restraints generated. 13464 Oldfield, 0 Emsley, 13464 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 4418 residues out of total 12144 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 710 poor density : 3708 time to evaluate : 10.397 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: 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: 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: 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: 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: 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: 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 outliers start: 710 outliers final: 540 residues processed: 3995 average time/residue: 0.9364 time to fit residues: 6501.8112 Evaluate side-chains 3723 residues out of total 12144 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 540 poor density : 3183 time to evaluate : 9.910 Switching outliers to nearest non-outliers revert: symmetry clash outliers start: 540 outliers final: 1 residues processed: 540 average time/residue: 0.7771 time to fit residues: 803.3423 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1320 random chunks: chunk 666 optimal weight: 8.9990 chunk 372 optimal weight: 9.9990 chunk 997 optimal weight: 10.0000 chunk 816 optimal weight: 9.9990 chunk 330 optimal weight: 10.0000 chunk 1200 optimal weight: 10.0000 chunk 1297 optimal weight: 4.9990 chunk 1069 optimal weight: 9.9990 chunk 1190 optimal weight: 9.9990 chunk 409 optimal weight: 9.9990 chunk 963 optimal weight: 10.0000 overall best weight: 8.7990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: AC 49 HIS AI 62 GLN BD 62 GLN BF 49 HIS BG 62 GLN BI 62 GLN CI 62 GLN DG 62 GLN DI 62 GLN EC 49 HIS ED 62 GLN EI 62 GLN FG 62 GLN FI 62 GLN GB 62 GLN GC 49 HIS GD 62 GLN GG 62 GLN GI 62 GLN HC 49 HIS HI 62 GLN IG 62 GLN II 62 GLN JD 62 GLN JF 49 HIS JG 62 GLN JI 62 GLN KF 49 HIS KG 62 GLN KI 62 GLN LC 49 HIS LI 62 GLN MC 49 HIS MG 62 GLN MI 62 GLN NG 62 GLN NI 62 GLN OC 49 HIS OI 62 GLN PI 62 GLN QC 49 HIS QI 62 GLN RA 62 GLN RI 62 GLN SC 49 HIS SI 62 GLN TC 49 HIS TJ 62 GLN UI 62 GLN VA 62 GLN WI 62 GLN XD 62 GLN XI 62 GLN Total number of N/Q/H flips: 53 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8104 moved from start: 0.5040 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.009 0.061 110880 Z= 0.613 Angle : 0.715 10.405 148896 Z= 0.388 Chirality : 0.055 0.171 18216 Planarity : 0.004 0.047 18744 Dihedral : 5.198 16.662 14520 Min Nonbonded Distance : 2.101 Molprobity Statistics. All-atom Clashscore : 11.00 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.39 % Favored : 98.61 % Rotamer: Outliers : 5.37 % Allowed : 27.40 % Favored : 67.23 % 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: -1.83 (0.07), residues: 13464 helix: None (None), residues: 0 sheet: -0.96 (0.05), residues: 10032 loop : -1.43 (0.09), residues: 3432 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.008 0.002 HISVE 65 PHE 0.023 0.003 PHEKD 7 TYR 0.024 0.004 TYRMK 60 ARG 0.008 0.001 ARGWK 56 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26928 Ramachandran restraints generated. 13464 Oldfield, 0 Emsley, 13464 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26928 Ramachandran restraints generated. 13464 Oldfield, 0 Emsley, 13464 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 4078 residues out of total 12144 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 652 poor density : 3426 time to evaluate : 9.346 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: 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: 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: 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: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash outliers start: 652 outliers final: 369 residues processed: 3822 average time/residue: 0.9047 time to fit residues: 6128.0514 Evaluate side-chains 3529 residues out of total 12144 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 369 poor density : 3160 time to evaluate : 9.448 Switching outliers to nearest non-outliers outliers start: 369 outliers final: 0 residues processed: 369 average time/residue: 0.7835 time to fit residues: 556.5513 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1320 random chunks: chunk 1186 optimal weight: 3.9990 chunk 902 optimal weight: 2.9990 chunk 623 optimal weight: 4.9990 chunk 132 optimal weight: 0.9990 chunk 573 optimal weight: 2.9990 chunk 806 optimal weight: 10.0000 chunk 1205 optimal weight: 6.9990 chunk 1275 optimal weight: 0.9980 chunk 629 optimal weight: 0.9990 chunk 1142 optimal weight: 3.9990 chunk 343 optimal weight: 7.9990 overall best weight: 1.7988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: AB 62 GLN AI 62 GLN BG 62 GLN BI 62 GLN CF 18 ASN CG 49 HIS CG 62 GLN CI 62 GLN CI 65 HIS CJ 49 HIS DB 62 GLN DG 62 GLN DI 62 GLN EG 62 GLN EI 62 GLN EJ 49 HIS EJ 62 GLN FI 62 GLN GC 49 HIS GI 62 GLN GI 65 HIS GJ 49 HIS HB 62 GLN HF 18 ASN HG 49 HIS HI 62 GLN ** HI 65 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** HJ 62 GLN IF 49 HIS IG 49 HIS II 62 GLN JF 18 ASN JI 62 GLN ** JI 65 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** KI 62 GLN KJ 49 HIS LC 49 HIS LI 62 GLN MC 49 HIS MF 18 ASN MI 62 GLN ** MI 65 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** MJ 49 HIS NI 62 GLN OA 62 GLN OB 62 GLN OI 62 GLN PI 62 GLN QB 62 GLN QI 62 GLN ** QI 65 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** QJ 62 GLN RF 18 ASN RI 62 GLN RJ 49 HIS SI 62 GLN SI 65 HIS TI 62 GLN TJ 49 HIS UD 62 GLN UI 62 GLN VI 62 GLN VJ 49 HIS WG 62 GLN WI 62 GLN XG 62 GLN XI 62 GLN Total number of N/Q/H flips: 63 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8033 moved from start: 0.5141 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.028 110880 Z= 0.177 Angle : 0.516 8.040 148896 Z= 0.280 Chirality : 0.051 0.163 18216 Planarity : 0.002 0.038 18744 Dihedral : 4.090 16.959 14520 Min Nonbonded Distance : 2.138 Molprobity Statistics. All-atom Clashscore : 8.93 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.09 % Favored : 99.91 % Rotamer: Outliers : 3.80 % Allowed : 26.89 % Favored : 69.30 % 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: -1.37 (0.07), residues: 13464 helix: None (None), residues: 0 sheet: -0.63 (0.05), residues: 10032 loop : -1.25 (0.10), residues: 3432 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.007 0.001 HISIG 49 PHE 0.023 0.002 PHETA 7 TYR 0.023 0.004 TYRAG 60 ARG 0.007 0.001 ARGUK 56 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26928 Ramachandran restraints generated. 13464 Oldfield, 0 Emsley, 13464 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26928 Ramachandran restraints generated. 13464 Oldfield, 0 Emsley, 13464 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 4045 residues out of total 12144 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 462 poor density : 3583 time to evaluate : 9.599 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: 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: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash outliers start: 462 outliers final: 261 residues processed: 3804 average time/residue: 0.8827 time to fit residues: 5923.8620 Evaluate side-chains 3477 residues out of total 12144 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 261 poor density : 3216 time to evaluate : 9.386 Switching outliers to nearest non-outliers outliers start: 261 outliers final: 0 residues processed: 261 average time/residue: 0.7564 time to fit residues: 387.9962 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1320 random chunks: chunk 1062 optimal weight: 1.9990 chunk 724 optimal weight: 7.9990 chunk 18 optimal weight: 10.0000 chunk 950 optimal weight: 10.0000 chunk 526 optimal weight: 2.9990 chunk 1088 optimal weight: 9.9990 chunk 881 optimal weight: 7.9990 chunk 1 optimal weight: 20.0000 chunk 651 optimal weight: 9.9990 chunk 1145 optimal weight: 10.0000 chunk 321 optimal weight: 9.9990 overall best weight: 6.1990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: AA 49 HIS AC 49 HIS AG 62 GLN CI 62 GLN DG 62 GLN DI 62 GLN EI 62 GLN FI 62 GLN GC 49 HIS GI 62 GLN HG 49 HIS HI 62 GLN HI 65 HIS II 62 GLN JA 49 HIS JG 49 HIS JI 62 GLN JI 65 HIS KG 62 GLN KI 62 GLN LC 49 HIS LI 62 GLN LJ 62 GLN MC 49 HIS MD 62 GLN MI 65 HIS ND 62 GLN NI 62 GLN OA 62 GLN OC 49 HIS OI 62 GLN PG 62 GLN PI 62 GLN QG 49 HIS QI 62 GLN ** QI 65 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** RI 62 GLN RJ 49 HIS SC 49 HIS SG 62 GLN TG 62 GLN TI 62 GLN UI 62 GLN VI 62 GLN VJ 49 HIS WI 62 GLN XG 62 GLN XI 62 GLN Total number of N/Q/H flips: 47 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8096 moved from start: 0.5423 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.060 110880 Z= 0.444 Angle : 0.620 8.105 148896 Z= 0.335 Chirality : 0.052 0.156 18216 Planarity : 0.003 0.037 18744 Dihedral : 4.708 18.524 14520 Min Nonbonded Distance : 2.065 Molprobity Statistics. All-atom Clashscore : 10.36 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.48 % Favored : 98.52 % Rotamer: Outliers : 5.42 % Allowed : 28.63 % Favored : 65.95 % 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: -1.44 (0.07), residues: 13464 helix: None (None), residues: 0 sheet: -0.58 (0.05), residues: 9768 loop : -1.61 (0.09), residues: 3696 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.008 0.001 HISHG 49 PHE 0.028 0.002 PHEPA 7 TYR 0.028 0.004 TYRVK 60 ARG 0.008 0.001 ARGDK 56 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26928 Ramachandran restraints generated. 13464 Oldfield, 0 Emsley, 13464 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26928 Ramachandran restraints generated. 13464 Oldfield, 0 Emsley, 13464 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 4015 residues out of total 12144 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 658 poor density : 3357 time to evaluate : 9.439 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: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash outliers start: 658 outliers final: 424 residues processed: 3732 average time/residue: 0.8789 time to fit residues: 5832.2252 Evaluate side-chains 3579 residues out of total 12144 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 424 poor density : 3155 time to evaluate : 9.356 Switching outliers to nearest non-outliers outliers start: 424 outliers final: 0 residues processed: 424 average time/residue: 0.7735 time to fit residues: 632.1955 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1320 random chunks: chunk 429 optimal weight: 8.9990 chunk 1149 optimal weight: 7.9990 chunk 252 optimal weight: 0.8980 chunk 749 optimal weight: 2.9990 chunk 314 optimal weight: 6.9990 chunk 1277 optimal weight: 7.9990 chunk 1060 optimal weight: 0.9990 chunk 591 optimal weight: 9.9990 chunk 106 optimal weight: 9.9990 chunk 422 optimal weight: 4.9990 chunk 670 optimal weight: 7.9990 overall best weight: 3.3788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: AC 49 HIS AG 62 GLN BG 49 HIS CI 62 GLN DB 62 GLN DG 62 GLN DI 62 GLN FJ 62 GLN GC 49 HIS GI 62 GLN HG 49 HIS HI 62 GLN IG 49 HIS II 62 GLN JG 49 HIS JI 62 GLN KG 49 HIS KG 62 GLN KI 62 GLN LB 62 GLN LC 49 HIS MC 49 HIS NI 62 GLN OA 62 GLN OC 49 HIS OI 62 GLN PG 49 HIS PI 62 GLN PJ 62 GLN QG 49 HIS QI 62 GLN QI 65 HIS RJ 49 HIS SC 49 HIS TF 49 HIS TI 62 GLN UI 62 GLN VF 49 HIS WI 62 GLN Total number of N/Q/H flips: 39 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8067 moved from start: 0.5494 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.045 110880 Z= 0.266 Angle : 0.556 8.122 148896 Z= 0.298 Chirality : 0.051 0.152 18216 Planarity : 0.002 0.042 18744 Dihedral : 4.309 18.070 14520 Min Nonbonded Distance : 2.109 Molprobity Statistics. All-atom Clashscore : 10.06 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.70 % Favored : 99.30 % Rotamer: Outliers : 3.06 % Allowed : 30.27 % Favored : 66.67 % 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: -1.37 (0.07), residues: 13464 helix: None (None), residues: 0 sheet: -0.57 (0.05), residues: 10032 loop : -1.50 (0.09), residues: 3432 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.008 0.001 HISIG 49 PHE 0.027 0.002 PHEGA 7 TYR 0.025 0.004 TYRJK 60 ARG 0.009 0.001 ARGDK 56 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26928 Ramachandran restraints generated. 13464 Oldfield, 0 Emsley, 13464 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26928 Ramachandran restraints generated. 13464 Oldfield, 0 Emsley, 13464 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3744 residues out of total 12144 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 372 poor density : 3372 time to evaluate : 10.772 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: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash outliers start: 372 outliers final: 244 residues processed: 3538 average time/residue: 0.9188 time to fit residues: 5792.0402 Evaluate side-chains 3401 residues out of total 12144 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 244 poor density : 3157 time to evaluate : 9.380 Switching outliers to nearest non-outliers outliers start: 244 outliers final: 0 residues processed: 244 average time/residue: 0.7527 time to fit residues: 364.0438 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1320 random chunks: chunk 1231 optimal weight: 8.9990 chunk 143 optimal weight: 10.0000 chunk 727 optimal weight: 10.0000 chunk 932 optimal weight: 9.9990 chunk 722 optimal weight: 3.9990 chunk 1075 optimal weight: 7.9990 chunk 713 optimal weight: 8.9990 chunk 1272 optimal weight: 1.9990 chunk 796 optimal weight: 9.9990 chunk 775 optimal weight: 0.7980 chunk 587 optimal weight: 10.0000 overall best weight: 4.7588 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: AC 49 HIS AG 62 GLN BG 49 HIS BJ 62 GLN CG 49 HIS CI 62 GLN CJ 62 GLN DI 62 GLN GC 49 HIS GI 62 GLN HG 49 HIS HI 62 GLN IF 49 HIS IG 49 HIS II 62 GLN IJ 62 GLN JG 49 HIS JI 62 GLN JJ 62 GLN KG 49 HIS KI 62 GLN KJ 62 GLN LC 49 HIS MC 49 HIS MG 62 GLN NG 62 GLN OA 62 GLN OC 49 HIS OG 62 GLN OI 62 GLN OJ 62 GLN PG 62 GLN PI 62 GLN QG 49 HIS QI 62 GLN RJ 49 HIS RJ 62 GLN SC 49 HIS SG 62 GLN SJ 62 GLN TG 62 GLN TI 62 GLN UI 62 GLN VG 62 GLN VJ 62 GLN WI 62 GLN Total number of N/Q/H flips: 46 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8081 moved from start: 0.5627 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.048 110880 Z= 0.352 Angle : 0.594 12.534 148896 Z= 0.318 Chirality : 0.052 0.158 18216 Planarity : 0.003 0.045 18744 Dihedral : 4.501 17.939 14520 Min Nonbonded Distance : 2.131 Molprobity Statistics. All-atom Clashscore : 10.85 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.66 % Favored : 98.34 % Rotamer: Outliers : 3.44 % Allowed : 31.50 % Favored : 65.06 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.43 (0.07), residues: 13464 helix: None (None), residues: 0 sheet: -0.59 (0.05), residues: 10032 loop : -1.60 (0.09), residues: 3432 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.009 0.001 HISCG 49 PHE 0.026 0.002 PHEIA 7 TYR 0.026 0.004 TYRJK 60 ARG 0.010 0.001 ARGDK 56 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26928 Ramachandran restraints generated. 13464 Oldfield, 0 Emsley, 13464 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26928 Ramachandran restraints generated. 13464 Oldfield, 0 Emsley, 13464 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3650 residues out of total 12144 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 418 poor density : 3232 time to evaluate : 9.411 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: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash outliers start: 418 outliers final: 293 residues processed: 3422 average time/residue: 0.8759 time to fit residues: 5328.0885 Evaluate side-chains 3388 residues out of total 12144 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 293 poor density : 3095 time to evaluate : 9.446 Switching outliers to nearest non-outliers outliers start: 293 outliers final: 0 residues processed: 293 average time/residue: 0.7706 time to fit residues: 442.9520 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1320 random chunks: chunk 787 optimal weight: 9.9990 chunk 508 optimal weight: 10.0000 chunk 759 optimal weight: 6.9990 chunk 383 optimal weight: 20.0000 chunk 249 optimal weight: 7.9990 chunk 246 optimal weight: 9.9990 chunk 808 optimal weight: 10.0000 chunk 866 optimal weight: 10.0000 chunk 629 optimal weight: 9.9990 chunk 118 optimal weight: 9.9990 chunk 1000 optimal weight: 9.9990 overall best weight: 8.9990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: AG 62 GLN AI 62 GLN BG 49 HIS BI 62 GLN CG 49 HIS CJ 62 GLN DJ 62 GLN FG 62 GLN GC 49 HIS HG 49 HIS HG 62 GLN IG 49 HIS IJ 62 GLN JG 49 HIS JJ 62 GLN KG 49 HIS LC 49 HIS MC 49 HIS MI 62 GLN NI 62 GLN PG 49 HIS PG 62 GLN QG 49 HIS RG 62 GLN RJ 62 GLN SC 49 HIS SG 49 HIS SI 62 GLN TJ 62 GLN VJ 62 GLN XD 49 HIS XG 62 GLN Total number of N/Q/H flips: 32 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8124 moved from start: 0.5850 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.010 0.066 110880 Z= 0.626 Angle : 0.729 13.367 148896 Z= 0.394 Chirality : 0.055 0.166 18216 Planarity : 0.004 0.048 18744 Dihedral : 5.187 18.887 14520 Min Nonbonded Distance : 2.095 Molprobity Statistics. All-atom Clashscore : 12.54 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.10 % Favored : 96.90 % Rotamer: Outliers : 3.88 % Allowed : 31.60 % Favored : 64.52 % 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: -1.88 (0.07), residues: 13464 helix: None (None), residues: 0 sheet: -0.88 (0.05), residues: 10032 loop : -1.88 (0.09), residues: 3432 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.009 0.002 HISCG 49 PHE 0.027 0.003 PHEBE 7 TYR 0.034 0.004 TYRSB 60 ARG 0.011 0.001 ARGDK 56 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26928 Ramachandran restraints generated. 13464 Oldfield, 0 Emsley, 13464 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26928 Ramachandran restraints generated. 13464 Oldfield, 0 Emsley, 13464 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3710 residues out of total 12144 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 471 poor density : 3239 time to evaluate : 11.435 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: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash outliers start: 471 outliers final: 306 residues processed: 3466 average time/residue: 0.8709 time to fit residues: 5370.0098 Evaluate side-chains 3414 residues out of total 12144 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 306 poor density : 3108 time to evaluate : 9.427 Switching outliers to nearest non-outliers outliers start: 306 outliers final: 0 residues processed: 306 average time/residue: 0.7594 time to fit residues: 450.9280 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1320 random chunks: chunk 1157 optimal weight: 2.9990 chunk 1218 optimal weight: 7.9990 chunk 1112 optimal weight: 4.9990 chunk 1185 optimal weight: 4.9990 chunk 713 optimal weight: 5.9990 chunk 516 optimal weight: 9.9990 chunk 930 optimal weight: 0.9990 chunk 363 optimal weight: 4.9990 chunk 1071 optimal weight: 2.9990 chunk 1121 optimal weight: 9.9990 chunk 1181 optimal weight: 10.0000 overall best weight: 3.3990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: AC 49 HIS BG 49 HIS BI 62 GLN CG 49 HIS CJ 62 GLN GI 62 GLN HG 49 HIS HI 62 GLN IB 62 GLN IG 49 HIS IJ 62 GLN JG 49 HIS JI 62 GLN JJ 62 GLN KG 49 HIS LC 49 HIS LG 62 GLN MC 49 HIS MI 62 GLN NI 62 GLN NJ 62 GLN OC 49 HIS PG 49 HIS PG 62 GLN PJ 62 GLN QB 62 GLN QG 49 HIS QI 62 GLN RJ 49 HIS SG 49 HIS SI 62 GLN SJ 62 GLN TJ 62 GLN VJ 62 GLN WI 62 GLN WJ 62 GLN Total number of N/Q/H flips: 36 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8073 moved from start: 0.5838 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.038 110880 Z= 0.274 Angle : 0.606 12.702 148896 Z= 0.324 Chirality : 0.052 0.165 18216 Planarity : 0.002 0.048 18744 Dihedral : 4.563 18.766 14520 Min Nonbonded Distance : 2.139 Molprobity Statistics. All-atom Clashscore : 11.20 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.40 % Favored : 98.60 % Rotamer: Outliers : 1.58 % Allowed : 32.54 % Favored : 65.88 % 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: -1.60 (0.07), residues: 13464 helix: None (None), residues: 0 sheet: -0.71 (0.05), residues: 10032 loop : -1.65 (0.10), residues: 3432 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.010 0.001 HISHG 49 PHE 0.025 0.002 PHEOA 7 TYR 0.025 0.004 TYRJK 60 ARG 0.011 0.001 ARGFK 56 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26928 Ramachandran restraints generated. 13464 Oldfield, 0 Emsley, 13464 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26928 Ramachandran restraints generated. 13464 Oldfield, 0 Emsley, 13464 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3451 residues out of total 12144 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 192 poor density : 3259 time to evaluate : 9.395 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: symmetry clash revert: symmetry clash revert: symmetry clash outliers start: 192 outliers final: 129 residues processed: 3334 average time/residue: 0.9384 time to fit residues: 5572.2290 Evaluate side-chains 3236 residues out of total 12144 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 129 poor density : 3107 time to evaluate : 9.470 Switching outliers to nearest non-outliers outliers start: 129 outliers final: 0 residues processed: 129 average time/residue: 0.7918 time to fit residues: 207.1163 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1320 random chunks: chunk 778 optimal weight: 10.0000 chunk 1253 optimal weight: 0.9980 chunk 765 optimal weight: 9.9990 chunk 594 optimal weight: 7.9990 chunk 871 optimal weight: 7.9990 chunk 1315 optimal weight: 0.9990 chunk 1210 optimal weight: 10.0000 chunk 1047 optimal weight: 2.9990 chunk 108 optimal weight: 5.9990 chunk 808 optimal weight: 8.9990 chunk 642 optimal weight: 1.9990 overall best weight: 2.5988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: AC 49 HIS BG 49 HIS BG 62 GLN CG 49 HIS CI 62 GLN DI 62 GLN HG 49 HIS IB 62 GLN IF 49 HIS IG 49 HIS II 62 GLN JG 49 HIS JI 62 GLN KG 49 HIS KG 62 GLN LC 49 HIS MC 49 HIS ** NI 62 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** OC 49 HIS PG 49 HIS PJ 62 GLN QG 49 HIS QI 62 GLN SG 49 HIS TI 62 GLN WB 62 GLN Total number of N/Q/H flips: 25 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8058 moved from start: 0.5883 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.039 110880 Z= 0.230 Angle : 0.593 12.495 148896 Z= 0.316 Chirality : 0.052 0.167 18216 Planarity : 0.002 0.055 18744 Dihedral : 4.384 20.511 14520 Min Nonbonded Distance : 2.052 Molprobity Statistics. All-atom Clashscore : 11.18 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.05 % Favored : 98.95 % Rotamer: Outliers : 0.92 % Allowed : 34.21 % Favored : 64.86 % 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: -1.37 (0.07), residues: 13464 helix: None (None), residues: 0 sheet: -0.57 (0.05), residues: 10032 loop : -1.50 (0.10), residues: 3432 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.011 0.001 HISIG 49 PHE 0.028 0.002 PHEXA 7 TYR 0.025 0.004 TYRDK 60 ARG 0.012 0.001 ARGUK 56 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 26928 Ramachandran restraints generated. 13464 Oldfield, 0 Emsley, 13464 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 26928 Ramachandran restraints generated. 13464 Oldfield, 0 Emsley, 13464 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3281 residues out of total 12144 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 112 poor density : 3169 time to evaluate : 9.342 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: 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 outliers start: 112 outliers final: 64 residues processed: 3214 average time/residue: 0.8983 time to fit residues: 5115.3882 Evaluate side-chains 3137 residues out of total 12144 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 64 poor density : 3073 time to evaluate : 9.392 Switching outliers to nearest non-outliers outliers start: 64 outliers final: 0 residues processed: 64 average time/residue: 0.7710 time to fit residues: 106.4245 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1320 random chunks: chunk 831 optimal weight: 9.9990 chunk 1115 optimal weight: 7.9990 chunk 320 optimal weight: 4.9990 chunk 965 optimal weight: 8.9990 chunk 154 optimal weight: 2.9990 chunk 291 optimal weight: 10.0000 chunk 1048 optimal weight: 8.9990 chunk 438 optimal weight: 9.9990 chunk 1077 optimal weight: 6.9990 chunk 132 optimal weight: 6.9990 chunk 193 optimal weight: 7.9990 overall best weight: 5.9990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: AB 62 GLN AC 49 HIS BG 49 HIS BG 62 GLN BI 62 GLN CG 49 HIS CI 62 GLN CJ 62 GLN DI 62 GLN EA 62 GLN FB 62 GLN FJ 62 GLN GB 62 GLN GI 62 GLN HG 49 HIS HI 62 GLN IG 49 HIS II 62 GLN JG 49 HIS JJ 62 GLN KG 49 HIS LC 49 HIS MC 49 HIS MI 62 GLN NG 62 GLN NI 62 GLN OC 49 HIS OJ 62 GLN PG 49 HIS PJ 62 GLN QG 49 HIS SG 49 HIS TC 49 HIS TI 62 GLN UB 62 GLN UG 62 GLN VJ 62 GLN WB 62 GLN WI 62 GLN Total number of N/Q/H flips: 39 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4034 r_free = 0.4034 target = 0.137424 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 45)----------------| | r_work = 0.3704 r_free = 0.3704 target = 0.113166 restraints weight = 56973.657| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 28)----------------| | r_work = 0.3716 r_free = 0.3716 target = 0.113952 restraints weight = 49923.129| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 37)----------------| | r_work = 0.3725 r_free = 0.3725 target = 0.114555 restraints weight = 45096.347| |-----------------------------------------------------------------------------| r_work (final): 0.3688 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8133 moved from start: 0.5965 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.043 110880 Z= 0.434 Angle : 0.659 12.349 148896 Z= 0.353 Chirality : 0.053 0.179 18216 Planarity : 0.003 0.038 18744 Dihedral : 4.818 20.002 14520 Min Nonbonded Distance : 2.058 Molprobity Statistics. All-atom Clashscore : 12.50 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.34 % Favored : 97.66 % Rotamer: Outliers : 1.39 % Allowed : 34.82 % Favored : 63.78 % 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: -1.61 (0.07), residues: 13464 helix: None (None), residues: 0 sheet: -0.74 (0.05), residues: 10032 loop : -1.56 (0.10), residues: 3432 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.010 0.001 HISIG 49 PHE 0.032 0.002 PHEXA 7 TYR 0.030 0.004 TYRJB 60 ARG 0.012 0.001 ARGGK 56 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 70238.77 seconds wall clock time: 1202 minutes 18.24 seconds (72138.24 seconds total)