Starting phenix.real_space_refine on Sat Mar 16 07:18:56 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7mu1_24001/03_2024/7mu1_24001_updated.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7mu1_24001/03_2024/7mu1_24001.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.3 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7mu1_24001/03_2024/7mu1_24001.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7mu1_24001/03_2024/7mu1_24001.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7mu1_24001/03_2024/7mu1_24001_updated.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7mu1_24001/03_2024/7mu1_24001_updated.pdb" } resolution = 3.3 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= 0.000 sd= 0.004 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 P 60 5.49 5 S 240 5.16 5 C 83340 2.51 5 N 21720 2.21 5 O 24960 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "A GLU 16": "OE1" <-> "OE2" Residue "A GLU 64": "OE1" <-> "OE2" Residue "A GLU 261": "OE1" <-> "OE2" Residue "B GLU 16": "OE1" <-> "OE2" Residue "B GLU 64": "OE1" <-> "OE2" Residue "B GLU 261": "OE1" <-> "OE2" Residue "C GLU 16": "OE1" <-> "OE2" Residue "C GLU 64": "OE1" <-> "OE2" Residue "C GLU 261": "OE1" <-> "OE2" Residue "D GLU 16": "OE1" <-> "OE2" Residue "D GLU 64": "OE1" <-> "OE2" Residue "D GLU 261": "OE1" <-> "OE2" Residue "E GLU 16": "OE1" <-> "OE2" Residue "E GLU 64": "OE1" <-> "OE2" Residue "E GLU 261": "OE1" <-> "OE2" Residue "F GLU 16": "OE1" <-> "OE2" Residue "F GLU 64": "OE1" <-> "OE2" Residue "F GLU 261": "OE1" <-> "OE2" Residue "G GLU 16": "OE1" <-> "OE2" Residue "G GLU 64": "OE1" <-> "OE2" Residue "G GLU 261": "OE1" <-> "OE2" Residue "H GLU 16": "OE1" <-> "OE2" Residue "H GLU 64": "OE1" <-> "OE2" Residue "H GLU 261": "OE1" <-> "OE2" Residue "I GLU 16": "OE1" <-> "OE2" Residue "I GLU 64": "OE1" <-> "OE2" Residue "I GLU 261": "OE1" <-> "OE2" Residue "J GLU 16": "OE1" <-> "OE2" Residue "J GLU 64": "OE1" <-> "OE2" Residue "J GLU 261": "OE1" <-> "OE2" Residue "K GLU 16": "OE1" <-> "OE2" Residue "K GLU 64": "OE1" <-> "OE2" Residue "K GLU 261": "OE1" <-> "OE2" Residue "L GLU 16": "OE1" <-> "OE2" Residue "L GLU 64": "OE1" <-> "OE2" Residue "L GLU 261": "OE1" <-> "OE2" Residue "M GLU 16": "OE1" <-> "OE2" Residue "M GLU 64": "OE1" <-> "OE2" Residue "M GLU 261": "OE1" <-> "OE2" Residue "N GLU 16": "OE1" <-> "OE2" Residue "N GLU 64": "OE1" <-> "OE2" Residue "N GLU 261": "OE1" <-> "OE2" Residue "O GLU 16": "OE1" <-> "OE2" Residue "O GLU 64": "OE1" <-> "OE2" Residue "O GLU 261": "OE1" <-> "OE2" Residue "P GLU 16": "OE1" <-> "OE2" Residue "P GLU 64": "OE1" <-> "OE2" Residue "P GLU 261": "OE1" <-> "OE2" Residue "Q GLU 16": "OE1" <-> "OE2" Residue "Q GLU 64": "OE1" <-> "OE2" Residue "Q GLU 261": "OE1" <-> "OE2" Residue "R GLU 16": "OE1" <-> "OE2" Residue "R GLU 64": "OE1" <-> "OE2" Residue "R GLU 261": "OE1" <-> "OE2" Residue "S GLU 16": "OE1" <-> "OE2" Residue "S GLU 64": "OE1" <-> "OE2" Residue "S GLU 261": "OE1" <-> "OE2" Residue "T GLU 16": "OE1" <-> "OE2" Residue "T GLU 64": "OE1" <-> "OE2" Residue "T GLU 261": "OE1" <-> "OE2" Residue "U GLU 16": "OE1" <-> "OE2" Residue "U GLU 64": "OE1" <-> "OE2" Residue "U GLU 261": "OE1" <-> "OE2" Residue "V GLU 16": "OE1" <-> "OE2" Residue "V GLU 64": "OE1" <-> "OE2" Residue "V GLU 261": "OE1" <-> "OE2" Residue "W GLU 16": "OE1" <-> "OE2" Residue "W GLU 64": "OE1" <-> "OE2" Residue "W GLU 261": "OE1" <-> "OE2" Residue "X GLU 16": "OE1" <-> "OE2" Residue "X GLU 64": "OE1" <-> "OE2" Residue "X GLU 261": "OE1" <-> "OE2" Residue "Y GLU 16": "OE1" <-> "OE2" Residue "Y GLU 64": "OE1" <-> "OE2" Residue "Y GLU 261": "OE1" <-> "OE2" Residue "Z GLU 16": "OE1" <-> "OE2" Residue "Z GLU 64": "OE1" <-> "OE2" Residue "Z GLU 261": "OE1" <-> "OE2" Residue "0 GLU 16": "OE1" <-> "OE2" Residue "0 GLU 64": "OE1" <-> "OE2" Residue "0 GLU 261": "OE1" <-> "OE2" Residue "1 GLU 16": "OE1" <-> "OE2" Residue "1 GLU 64": "OE1" <-> "OE2" Residue "1 GLU 261": "OE1" <-> "OE2" Residue "2 GLU 16": "OE1" <-> "OE2" Residue "2 GLU 64": "OE1" <-> "OE2" Residue "2 GLU 261": "OE1" <-> "OE2" Residue "3 GLU 16": "OE1" <-> "OE2" Residue "3 GLU 64": "OE1" <-> "OE2" Residue "3 GLU 261": "OE1" <-> "OE2" Residue "4 GLU 16": "OE1" <-> "OE2" Residue "4 GLU 64": "OE1" <-> "OE2" Residue "4 GLU 261": "OE1" <-> "OE2" Residue "5 GLU 16": "OE1" <-> "OE2" Residue "5 GLU 64": "OE1" <-> "OE2" Residue "5 GLU 261": "OE1" <-> "OE2" Residue "6 GLU 16": "OE1" <-> "OE2" Residue "6 GLU 64": "OE1" <-> "OE2" Residue "6 GLU 261": "OE1" <-> "OE2" Residue "7 GLU 16": "OE1" <-> "OE2" Residue "7 GLU 64": "OE1" <-> "OE2" Residue "7 GLU 261": "OE1" <-> "OE2" Residue "8 GLU 16": "OE1" <-> "OE2" Residue "8 GLU 64": "OE1" <-> "OE2" Residue "8 GLU 261": "OE1" <-> "OE2" Residue "9 GLU 16": "OE1" <-> "OE2" Residue "9 GLU 64": "OE1" <-> "OE2" Residue "9 GLU 261": "OE1" <-> "OE2" Residue "a GLU 16": "OE1" <-> "OE2" Residue "a GLU 64": "OE1" <-> "OE2" Residue "a GLU 261": "OE1" <-> "OE2" Residue "b GLU 16": "OE1" <-> "OE2" Residue "b GLU 64": "OE1" <-> "OE2" Residue "b GLU 261": "OE1" <-> "OE2" Residue "c GLU 16": "OE1" <-> "OE2" Residue "c GLU 64": "OE1" <-> "OE2" Residue "c GLU 261": "OE1" <-> "OE2" Residue "d GLU 16": "OE1" <-> "OE2" Residue "d GLU 64": "OE1" <-> "OE2" Residue "d GLU 261": "OE1" <-> "OE2" Residue "e GLU 16": "OE1" <-> "OE2" Residue "e GLU 64": "OE1" <-> "OE2" Residue "e GLU 261": "OE1" <-> "OE2" Residue "f GLU 16": "OE1" <-> "OE2" Residue "f GLU 64": "OE1" <-> "OE2" Residue "f GLU 261": "OE1" <-> "OE2" Residue "g GLU 16": "OE1" <-> "OE2" Residue "g GLU 64": "OE1" <-> "OE2" Residue "g GLU 261": "OE1" <-> "OE2" Residue "h GLU 16": "OE1" <-> "OE2" Residue "h GLU 64": "OE1" <-> "OE2" Residue "h GLU 261": "OE1" <-> "OE2" Residue "i GLU 16": "OE1" <-> "OE2" Residue "i GLU 64": "OE1" <-> "OE2" Residue "i GLU 261": "OE1" <-> "OE2" Residue "j GLU 16": "OE1" <-> "OE2" Residue "j GLU 64": "OE1" <-> "OE2" Residue "j GLU 261": "OE1" <-> "OE2" Residue "k GLU 16": "OE1" <-> "OE2" Residue "k GLU 64": "OE1" <-> "OE2" Residue "k GLU 261": "OE1" <-> "OE2" Residue "l GLU 16": "OE1" <-> "OE2" Residue "l GLU 64": "OE1" <-> "OE2" Residue "l GLU 261": "OE1" <-> "OE2" Residue "m GLU 16": "OE1" <-> "OE2" Residue "m GLU 64": "OE1" <-> "OE2" Residue "m GLU 261": "OE1" <-> "OE2" Residue "n GLU 16": "OE1" <-> "OE2" Residue "n GLU 64": "OE1" <-> "OE2" Residue "n GLU 261": "OE1" <-> "OE2" Residue "o GLU 16": "OE1" <-> "OE2" Residue "o GLU 64": "OE1" <-> "OE2" Residue "o GLU 261": "OE1" <-> "OE2" Residue "p GLU 16": "OE1" <-> "OE2" Residue "p GLU 64": "OE1" <-> "OE2" Residue "p GLU 261": "OE1" <-> "OE2" Residue "q GLU 16": "OE1" <-> "OE2" Residue "q GLU 64": "OE1" <-> "OE2" Residue "q GLU 261": "OE1" <-> "OE2" Residue "r GLU 16": "OE1" <-> "OE2" Residue "r GLU 64": "OE1" <-> "OE2" Residue "r GLU 261": "OE1" <-> "OE2" Residue "s GLU 16": "OE1" <-> "OE2" Residue "s GLU 64": "OE1" <-> "OE2" Residue "s GLU 261": "OE1" <-> "OE2" Residue "t GLU 16": "OE1" <-> "OE2" Residue "t GLU 64": "OE1" <-> "OE2" Residue "t GLU 261": "OE1" <-> "OE2" Residue "u GLU 16": "OE1" <-> "OE2" Residue "u GLU 64": "OE1" <-> "OE2" Residue "u GLU 261": "OE1" <-> "OE2" Residue "v GLU 16": "OE1" <-> "OE2" Residue "v GLU 64": "OE1" <-> "OE2" Residue "v GLU 261": "OE1" <-> "OE2" Residue "w GLU 16": "OE1" <-> "OE2" Residue "w GLU 64": "OE1" <-> "OE2" Residue "w GLU 261": "OE1" <-> "OE2" Residue "x GLU 16": "OE1" <-> "OE2" Residue "x GLU 64": "OE1" <-> "OE2" Residue "x GLU 261": "OE1" <-> "OE2" Time to flip residues: 0.34s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/chem_data/mon_lib" Total number of atoms: 130320 Number of models: 1 Model: "" Number of chains: 60 Chain: "A" Number of atoms: 2172 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2172 Unusual residues: {'FMN': 1} Classifications: {'peptide': 264, 'undetermined': 1} Link IDs: {'PTRANS': 10, 'TRANS': 253, None: 1} Not linked: pdbres="LYS A 267 " pdbres="FMN A 301 " Chain: "B" Number of atoms: 2172 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2172 Unusual residues: {'FMN': 1} Classifications: {'peptide': 264, 'undetermined': 1} Link IDs: {'PTRANS': 10, 'TRANS': 253, None: 1} Not linked: pdbres="LYS B 267 " pdbres="FMN B 301 " Chain: "C" Number of atoms: 2172 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2172 Unusual residues: {'FMN': 1} Classifications: {'peptide': 264, 'undetermined': 1} Link IDs: {'PTRANS': 10, 'TRANS': 253, None: 1} Not linked: pdbres="LYS C 267 " pdbres="FMN C 301 " Chain: "D" Number of atoms: 2172 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2172 Unusual residues: {'FMN': 1} Classifications: {'peptide': 264, 'undetermined': 1} Link IDs: {'PTRANS': 10, 'TRANS': 253, None: 1} Not linked: pdbres="LYS D 267 " pdbres="FMN D 301 " Chain: "E" Number of atoms: 2172 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2172 Unusual residues: {'FMN': 1} Classifications: {'peptide': 264, 'undetermined': 1} Link IDs: {'PTRANS': 10, 'TRANS': 253, None: 1} Not linked: pdbres="LYS E 267 " pdbres="FMN E 301 " Chain: "F" Number of atoms: 2172 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2172 Unusual residues: {'FMN': 1} Classifications: {'peptide': 264, 'undetermined': 1} Link IDs: {'PTRANS': 10, 'TRANS': 253, None: 1} Not linked: pdbres="LYS F 267 " pdbres="FMN F 301 " Chain: "G" Number of atoms: 2172 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2172 Unusual residues: {'FMN': 1} Classifications: {'peptide': 264, 'undetermined': 1} Link IDs: {'PTRANS': 10, 'TRANS': 253, None: 1} Not linked: pdbres="LYS G 267 " pdbres="FMN G 301 " Chain: "H" Number of atoms: 2172 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2172 Unusual residues: {'FMN': 1} Classifications: {'peptide': 264, 'undetermined': 1} Link IDs: {'PTRANS': 10, 'TRANS': 253, None: 1} Not linked: pdbres="LYS H 267 " pdbres="FMN H 301 " Chain: "I" Number of atoms: 2172 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2172 Unusual residues: {'FMN': 1} Classifications: {'peptide': 264, 'undetermined': 1} Link IDs: {'PTRANS': 10, 'TRANS': 253, None: 1} Not linked: pdbres="LYS I 267 " pdbres="FMN I 301 " Chain: "J" Number of atoms: 2172 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2172 Unusual residues: {'FMN': 1} Classifications: {'peptide': 264, 'undetermined': 1} Link IDs: {'PTRANS': 10, 'TRANS': 253, None: 1} Not linked: pdbres="LYS J 267 " pdbres="FMN J 301 " Chain: "K" Number of atoms: 2172 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2172 Unusual residues: {'FMN': 1} Classifications: {'peptide': 264, 'undetermined': 1} Link IDs: {'PTRANS': 10, 'TRANS': 253, None: 1} Not linked: pdbres="LYS K 267 " pdbres="FMN K 301 " Chain: "L" Number of atoms: 2172 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2172 Unusual residues: {'FMN': 1} Classifications: {'peptide': 264, 'undetermined': 1} Link IDs: {'PTRANS': 10, 'TRANS': 253, None: 1} Not linked: pdbres="LYS L 267 " pdbres="FMN L 301 " Chain: "M" Number of atoms: 2172 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2172 Unusual residues: {'FMN': 1} Classifications: {'peptide': 264, 'undetermined': 1} Link IDs: {'PTRANS': 10, 'TRANS': 253, None: 1} Not linked: pdbres="LYS M 267 " pdbres="FMN M 301 " Chain: "N" Number of atoms: 2172 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2172 Unusual residues: {'FMN': 1} Classifications: {'peptide': 264, 'undetermined': 1} Link IDs: {'PTRANS': 10, 'TRANS': 253, None: 1} Not linked: pdbres="LYS N 267 " pdbres="FMN N 301 " Chain: "O" Number of atoms: 2172 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2172 Unusual residues: {'FMN': 1} Classifications: {'peptide': 264, 'undetermined': 1} Link IDs: {'PTRANS': 10, 'TRANS': 253, None: 1} Not linked: pdbres="LYS O 267 " pdbres="FMN O 301 " Chain: "P" Number of atoms: 2172 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2172 Unusual residues: {'FMN': 1} Classifications: {'peptide': 264, 'undetermined': 1} Link IDs: {'PTRANS': 10, 'TRANS': 253, None: 1} Not linked: pdbres="LYS P 267 " pdbres="FMN P 301 " Chain: "Q" Number of atoms: 2172 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2172 Unusual residues: {'FMN': 1} Classifications: {'peptide': 264, 'undetermined': 1} Link IDs: {'PTRANS': 10, 'TRANS': 253, None: 1} Not linked: pdbres="LYS Q 267 " pdbres="FMN Q 301 " Chain: "R" Number of atoms: 2172 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2172 Unusual residues: {'FMN': 1} Classifications: {'peptide': 264, 'undetermined': 1} Link IDs: {'PTRANS': 10, 'TRANS': 253, None: 1} Not linked: pdbres="LYS R 267 " pdbres="FMN R 301 " Chain: "S" Number of atoms: 2172 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2172 Unusual residues: {'FMN': 1} Classifications: {'peptide': 264, 'undetermined': 1} Link IDs: {'PTRANS': 10, 'TRANS': 253, None: 1} Not linked: pdbres="LYS S 267 " pdbres="FMN S 301 " Chain: "T" Number of atoms: 2172 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2172 Unusual residues: {'FMN': 1} Classifications: {'peptide': 264, 'undetermined': 1} Link IDs: {'PTRANS': 10, 'TRANS': 253, None: 1} Not linked: pdbres="LYS T 267 " pdbres="FMN T 301 " Chain: "U" Number of atoms: 2172 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2172 Unusual residues: {'FMN': 1} Classifications: {'peptide': 264, 'undetermined': 1} Link IDs: {'PTRANS': 10, 'TRANS': 253, None: 1} Not linked: pdbres="LYS U 267 " pdbres="FMN U 301 " Chain: "V" Number of atoms: 2172 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2172 Unusual residues: {'FMN': 1} Classifications: {'peptide': 264, 'undetermined': 1} Link IDs: {'PTRANS': 10, 'TRANS': 253, None: 1} Not linked: pdbres="LYS V 267 " pdbres="FMN V 301 " Chain: "W" Number of atoms: 2172 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2172 Unusual residues: {'FMN': 1} Classifications: {'peptide': 264, 'undetermined': 1} Link IDs: {'PTRANS': 10, 'TRANS': 253, None: 1} Not linked: pdbres="LYS W 267 " pdbres="FMN W 301 " Chain: "X" Number of atoms: 2172 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2172 Unusual residues: {'FMN': 1} Classifications: {'peptide': 264, 'undetermined': 1} Link IDs: {'PTRANS': 10, 'TRANS': 253, None: 1} Not linked: pdbres="LYS X 267 " pdbres="FMN X 301 " Chain: "Y" Number of atoms: 2172 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2172 Unusual residues: {'FMN': 1} Classifications: {'peptide': 264, 'undetermined': 1} Link IDs: {'PTRANS': 10, 'TRANS': 253, None: 1} Not linked: pdbres="LYS Y 267 " pdbres="FMN Y 301 " Chain: "Z" Number of atoms: 2172 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2172 Unusual residues: {'FMN': 1} Classifications: {'peptide': 264, 'undetermined': 1} Link IDs: {'PTRANS': 10, 'TRANS': 253, None: 1} Not linked: pdbres="LYS Z 267 " pdbres="FMN Z 301 " Chain: "0" Number of atoms: 2172 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2172 Unusual residues: {'FMN': 1} Classifications: {'peptide': 264, 'undetermined': 1} Link IDs: {'PTRANS': 10, 'TRANS': 253, None: 1} Not linked: pdbres="LYS 0 267 " pdbres="FMN 0 301 " Chain: "1" Number of atoms: 2172 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2172 Unusual residues: {'FMN': 1} Classifications: {'peptide': 264, 'undetermined': 1} Link IDs: {'PTRANS': 10, 'TRANS': 253, None: 1} Not linked: pdbres="LYS 1 267 " pdbres="FMN 1 301 " Chain: "2" Number of atoms: 2172 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2172 Unusual residues: {'FMN': 1} Classifications: {'peptide': 264, 'undetermined': 1} Link IDs: {'PTRANS': 10, 'TRANS': 253, None: 1} Not linked: pdbres="LYS 2 267 " pdbres="FMN 2 301 " Chain: "3" Number of atoms: 2172 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2172 Unusual residues: {'FMN': 1} Classifications: {'peptide': 264, 'undetermined': 1} Link IDs: {'PTRANS': 10, 'TRANS': 253, None: 1} Not linked: pdbres="LYS 3 267 " pdbres="FMN 3 301 " Chain: "4" Number of atoms: 2172 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2172 Unusual residues: {'FMN': 1} Classifications: {'peptide': 264, 'undetermined': 1} Link IDs: {'PTRANS': 10, 'TRANS': 253, None: 1} Not linked: pdbres="LYS 4 267 " pdbres="FMN 4 301 " Chain: "5" Number of atoms: 2172 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2172 Unusual residues: {'FMN': 1} Classifications: {'peptide': 264, 'undetermined': 1} Link IDs: {'PTRANS': 10, 'TRANS': 253, None: 1} Not linked: pdbres="LYS 5 267 " pdbres="FMN 5 301 " Chain: "6" Number of atoms: 2172 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2172 Unusual residues: {'FMN': 1} Classifications: {'peptide': 264, 'undetermined': 1} Link IDs: {'PTRANS': 10, 'TRANS': 253, None: 1} Not linked: pdbres="LYS 6 267 " pdbres="FMN 6 301 " Chain: "7" Number of atoms: 2172 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2172 Unusual residues: {'FMN': 1} Classifications: {'peptide': 264, 'undetermined': 1} Link IDs: {'PTRANS': 10, 'TRANS': 253, None: 1} Not linked: pdbres="LYS 7 267 " pdbres="FMN 7 301 " Chain: "8" Number of atoms: 2172 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2172 Unusual residues: {'FMN': 1} Classifications: {'peptide': 264, 'undetermined': 1} Link IDs: {'PTRANS': 10, 'TRANS': 253, None: 1} Not linked: pdbres="LYS 8 267 " pdbres="FMN 8 301 " Chain: "9" Number of atoms: 2172 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2172 Unusual residues: {'FMN': 1} Classifications: {'peptide': 264, 'undetermined': 1} Link IDs: {'PTRANS': 10, 'TRANS': 253, None: 1} Not linked: pdbres="LYS 9 267 " pdbres="FMN 9 301 " Chain: "a" Number of atoms: 2172 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2172 Unusual residues: {'FMN': 1} Classifications: {'peptide': 264, 'undetermined': 1} Link IDs: {'PTRANS': 10, 'TRANS': 253, None: 1} Not linked: pdbres="LYS a 267 " pdbres="FMN a 301 " Chain: "b" Number of atoms: 2172 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2172 Unusual residues: {'FMN': 1} Classifications: {'peptide': 264, 'undetermined': 1} Link IDs: {'PTRANS': 10, 'TRANS': 253, None: 1} Not linked: pdbres="LYS b 267 " pdbres="FMN b 301 " Chain: "c" Number of atoms: 2172 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2172 Unusual residues: {'FMN': 1} Classifications: {'peptide': 264, 'undetermined': 1} Link IDs: {'PTRANS': 10, 'TRANS': 253, None: 1} Not linked: pdbres="LYS c 267 " pdbres="FMN c 301 " Chain: "d" Number of atoms: 2172 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2172 Unusual residues: {'FMN': 1} Classifications: {'peptide': 264, 'undetermined': 1} Link IDs: {'PTRANS': 10, 'TRANS': 253, None: 1} Not linked: pdbres="LYS d 267 " pdbres="FMN d 301 " Chain: "e" Number of atoms: 2172 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2172 Unusual residues: {'FMN': 1} Classifications: {'peptide': 264, 'undetermined': 1} Link IDs: {'PTRANS': 10, 'TRANS': 253, None: 1} Not linked: pdbres="LYS e 267 " pdbres="FMN e 301 " Chain: "f" Number of atoms: 2172 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2172 Unusual residues: {'FMN': 1} Classifications: {'peptide': 264, 'undetermined': 1} Link IDs: {'PTRANS': 10, 'TRANS': 253, None: 1} Not linked: pdbres="LYS f 267 " pdbres="FMN f 301 " Chain: "g" Number of atoms: 2172 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2172 Unusual residues: {'FMN': 1} Classifications: {'peptide': 264, 'undetermined': 1} Link IDs: {'PTRANS': 10, 'TRANS': 253, None: 1} Not linked: pdbres="LYS g 267 " pdbres="FMN g 301 " Chain: "h" Number of atoms: 2172 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2172 Unusual residues: {'FMN': 1} Classifications: {'peptide': 264, 'undetermined': 1} Link IDs: {'PTRANS': 10, 'TRANS': 253, None: 1} Not linked: pdbres="LYS h 267 " pdbres="FMN h 301 " Chain: "i" Number of atoms: 2172 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2172 Unusual residues: {'FMN': 1} Classifications: {'peptide': 264, 'undetermined': 1} Link IDs: {'PTRANS': 10, 'TRANS': 253, None: 1} Not linked: pdbres="LYS i 267 " pdbres="FMN i 301 " Chain: "j" Number of atoms: 2172 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2172 Unusual residues: {'FMN': 1} Classifications: {'peptide': 264, 'undetermined': 1} Link IDs: {'PTRANS': 10, 'TRANS': 253, None: 1} Not linked: pdbres="LYS j 267 " pdbres="FMN j 301 " Chain: "k" Number of atoms: 2172 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2172 Unusual residues: {'FMN': 1} Classifications: {'peptide': 264, 'undetermined': 1} Link IDs: {'PTRANS': 10, 'TRANS': 253, None: 1} Not linked: pdbres="LYS k 267 " pdbres="FMN k 301 " Chain: "l" Number of atoms: 2172 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2172 Unusual residues: {'FMN': 1} Classifications: {'peptide': 264, 'undetermined': 1} Link IDs: {'PTRANS': 10, 'TRANS': 253, None: 1} Not linked: pdbres="LYS l 267 " pdbres="FMN l 301 " Chain: "m" Number of atoms: 2172 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2172 Unusual residues: {'FMN': 1} Classifications: {'peptide': 264, 'undetermined': 1} Link IDs: {'PTRANS': 10, 'TRANS': 253, None: 1} Not linked: pdbres="LYS m 267 " pdbres="FMN m 301 " Chain: "n" Number of atoms: 2172 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2172 Unusual residues: {'FMN': 1} Classifications: {'peptide': 264, 'undetermined': 1} Link IDs: {'PTRANS': 10, 'TRANS': 253, None: 1} Not linked: pdbres="LYS n 267 " pdbres="FMN n 301 " Chain: "o" Number of atoms: 2172 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2172 Unusual residues: {'FMN': 1} Classifications: {'peptide': 264, 'undetermined': 1} Link IDs: {'PTRANS': 10, 'TRANS': 253, None: 1} Not linked: pdbres="LYS o 267 " pdbres="FMN o 301 " Chain: "p" Number of atoms: 2172 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2172 Unusual residues: {'FMN': 1} Classifications: {'peptide': 264, 'undetermined': 1} Link IDs: {'PTRANS': 10, 'TRANS': 253, None: 1} Not linked: pdbres="LYS p 267 " pdbres="FMN p 301 " Chain: "q" Number of atoms: 2172 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2172 Unusual residues: {'FMN': 1} Classifications: {'peptide': 264, 'undetermined': 1} Link IDs: {'PTRANS': 10, 'TRANS': 253, None: 1} Not linked: pdbres="LYS q 267 " pdbres="FMN q 301 " Chain: "r" Number of atoms: 2172 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2172 Unusual residues: {'FMN': 1} Classifications: {'peptide': 264, 'undetermined': 1} Link IDs: {'PTRANS': 10, 'TRANS': 253, None: 1} Not linked: pdbres="LYS r 267 " pdbres="FMN r 301 " Chain: "s" Number of atoms: 2172 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2172 Unusual residues: {'FMN': 1} Classifications: {'peptide': 264, 'undetermined': 1} Link IDs: {'PTRANS': 10, 'TRANS': 253, None: 1} Not linked: pdbres="LYS s 267 " pdbres="FMN s 301 " Chain: "t" Number of atoms: 2172 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2172 Unusual residues: {'FMN': 1} Classifications: {'peptide': 264, 'undetermined': 1} Link IDs: {'PTRANS': 10, 'TRANS': 253, None: 1} Not linked: pdbres="LYS t 267 " pdbres="FMN t 301 " Chain: "u" Number of atoms: 2172 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2172 Unusual residues: {'FMN': 1} Classifications: {'peptide': 264, 'undetermined': 1} Link IDs: {'PTRANS': 10, 'TRANS': 253, None: 1} Not linked: pdbres="LYS u 267 " pdbres="FMN u 301 " Chain: "v" Number of atoms: 2172 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2172 Unusual residues: {'FMN': 1} Classifications: {'peptide': 264, 'undetermined': 1} Link IDs: {'PTRANS': 10, 'TRANS': 253, None: 1} Not linked: pdbres="LYS v 267 " pdbres="FMN v 301 " Chain: "w" Number of atoms: 2172 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2172 Unusual residues: {'FMN': 1} Classifications: {'peptide': 264, 'undetermined': 1} Link IDs: {'PTRANS': 10, 'TRANS': 253, None: 1} Not linked: pdbres="LYS w 267 " pdbres="FMN w 301 " Chain: "x" Number of atoms: 2172 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2172 Unusual residues: {'FMN': 1} Classifications: {'peptide': 264, 'undetermined': 1} Link IDs: {'PTRANS': 10, 'TRANS': 253, None: 1} Not linked: pdbres="LYS x 267 " pdbres="FMN x 301 " Time building chain proxies: 48.45, per 1000 atoms: 0.37 Number of scatterers: 130320 At special positions: 0 Unit cell: (241.9, 241.9, 241.9, 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) S 240 16.00 P 60 15.00 O 24960 8.00 N 21720 7.00 C 83340 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: 36.98 Conformation dependent library (CDL) restraints added in 16.7 seconds 31440 Ramachandran restraints generated. 15720 Oldfield, 0 Emsley, 15720 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 29400 Finding SS restraints... Warning!!! ksdssp method is not applicable for structures that cannot fit in PDB format. Switching to from_ca. running find_ss_from_ca liberal... Secondary structure from input PDB file: 480 helices and 240 sheets defined 40.9% alpha, 26.1% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 29.30 Creating SS restraints... Processing helix chain 'A' and resid 15 through 34 Processing helix chain 'A' and resid 35 through 40 removed outlier: 4.635A pdb=" N PHE A 39 " --> pdb=" O TYR A 35 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N VAL A 40 " --> pdb=" O GLY A 36 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 35 through 40' Processing helix chain 'A' and resid 88 through 98 removed outlier: 3.582A pdb=" N LEU A 92 " --> pdb=" O ASP A 88 " (cutoff:3.500A) Processing helix chain 'A' and resid 104 through 124 Processing helix chain 'A' and resid 147 through 166 Processing helix chain 'A' and resid 176 through 188 removed outlier: 4.569A pdb=" N ALA A 188 " --> pdb=" O LEU A 184 " (cutoff:3.500A) Processing helix chain 'A' and resid 192 through 202 Processing helix chain 'A' and resid 259 through 264 removed outlier: 4.680A pdb=" N LEU A 263 " --> pdb=" O ASN A 259 " (cutoff:3.500A) removed outlier: 5.256A pdb=" N ILE A 264 " --> pdb=" O PRO A 260 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 259 through 264' Processing helix chain 'B' and resid 15 through 34 Processing helix chain 'B' and resid 35 through 40 removed outlier: 4.635A pdb=" N PHE B 39 " --> pdb=" O TYR B 35 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N VAL B 40 " --> pdb=" O GLY B 36 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 35 through 40' Processing helix chain 'B' and resid 88 through 98 removed outlier: 3.582A pdb=" N LEU B 92 " --> pdb=" O ASP B 88 " (cutoff:3.500A) Processing helix chain 'B' and resid 104 through 124 Processing helix chain 'B' and resid 147 through 166 Processing helix chain 'B' and resid 176 through 188 removed outlier: 4.569A pdb=" N ALA B 188 " --> pdb=" O LEU B 184 " (cutoff:3.500A) Processing helix chain 'B' and resid 192 through 202 Processing helix chain 'B' and resid 259 through 264 removed outlier: 4.680A pdb=" N LEU B 263 " --> pdb=" O ASN B 259 " (cutoff:3.500A) removed outlier: 5.256A pdb=" N ILE B 264 " --> pdb=" O PRO B 260 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 259 through 264' Processing helix chain 'C' and resid 15 through 34 Processing helix chain 'C' and resid 35 through 40 removed outlier: 4.636A pdb=" N PHE C 39 " --> pdb=" O TYR C 35 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N VAL C 40 " --> pdb=" O GLY C 36 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 35 through 40' Processing helix chain 'C' and resid 88 through 98 removed outlier: 3.583A pdb=" N LEU C 92 " --> pdb=" O ASP C 88 " (cutoff:3.500A) Processing helix chain 'C' and resid 104 through 124 Processing helix chain 'C' and resid 147 through 166 Processing helix chain 'C' and resid 176 through 188 removed outlier: 4.569A pdb=" N ALA C 188 " --> pdb=" O LEU C 184 " (cutoff:3.500A) Processing helix chain 'C' and resid 192 through 202 Processing helix chain 'C' and resid 259 through 264 removed outlier: 4.680A pdb=" N LEU C 263 " --> pdb=" O ASN C 259 " (cutoff:3.500A) removed outlier: 5.255A pdb=" N ILE C 264 " --> pdb=" O PRO C 260 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 259 through 264' Processing helix chain 'D' and resid 15 through 34 Processing helix chain 'D' and resid 35 through 40 removed outlier: 4.636A pdb=" N PHE D 39 " --> pdb=" O TYR D 35 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N VAL D 40 " --> pdb=" O GLY D 36 " (cutoff:3.500A) No H-bonds generated for 'chain 'D' and resid 35 through 40' Processing helix chain 'D' and resid 88 through 98 removed outlier: 3.581A pdb=" N LEU D 92 " --> pdb=" O ASP D 88 " (cutoff:3.500A) Processing helix chain 'D' and resid 104 through 124 Processing helix chain 'D' and resid 147 through 166 Processing helix chain 'D' and resid 176 through 188 removed outlier: 4.569A pdb=" N ALA D 188 " --> pdb=" O LEU D 184 " (cutoff:3.500A) Processing helix chain 'D' and resid 192 through 202 Processing helix chain 'D' and resid 259 through 264 removed outlier: 4.680A pdb=" N LEU D 263 " --> pdb=" O ASN D 259 " (cutoff:3.500A) removed outlier: 5.256A pdb=" N ILE D 264 " --> pdb=" O PRO D 260 " (cutoff:3.500A) No H-bonds generated for 'chain 'D' and resid 259 through 264' Processing helix chain 'E' and resid 15 through 34 Processing helix chain 'E' and resid 35 through 40 removed outlier: 4.635A pdb=" N PHE E 39 " --> pdb=" O TYR E 35 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N VAL E 40 " --> pdb=" O GLY E 36 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 35 through 40' Processing helix chain 'E' and resid 88 through 98 removed outlier: 3.582A pdb=" N LEU E 92 " --> pdb=" O ASP E 88 " (cutoff:3.500A) Processing helix chain 'E' and resid 104 through 124 Processing helix chain 'E' and resid 147 through 166 Processing helix chain 'E' and resid 176 through 188 removed outlier: 4.569A pdb=" N ALA E 188 " --> pdb=" O LEU E 184 " (cutoff:3.500A) Processing helix chain 'E' and resid 192 through 202 Processing helix chain 'E' and resid 259 through 264 removed outlier: 4.680A pdb=" N LEU E 263 " --> pdb=" O ASN E 259 " (cutoff:3.500A) removed outlier: 5.256A pdb=" N ILE E 264 " --> pdb=" O PRO E 260 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 259 through 264' Processing helix chain 'F' and resid 15 through 34 Processing helix chain 'F' and resid 35 through 40 removed outlier: 4.635A pdb=" N PHE F 39 " --> pdb=" O TYR F 35 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N VAL F 40 " --> pdb=" O GLY F 36 " (cutoff:3.500A) No H-bonds generated for 'chain 'F' and resid 35 through 40' Processing helix chain 'F' and resid 88 through 98 removed outlier: 3.582A pdb=" N LEU F 92 " --> pdb=" O ASP F 88 " (cutoff:3.500A) Processing helix chain 'F' and resid 104 through 124 Processing helix chain 'F' and resid 147 through 166 Processing helix chain 'F' and resid 176 through 188 removed outlier: 4.569A pdb=" N ALA F 188 " --> pdb=" O LEU F 184 " (cutoff:3.500A) Processing helix chain 'F' and resid 192 through 202 Processing helix chain 'F' and resid 259 through 264 removed outlier: 4.680A pdb=" N LEU F 263 " --> pdb=" O ASN F 259 " (cutoff:3.500A) removed outlier: 5.256A pdb=" N ILE F 264 " --> pdb=" O PRO F 260 " (cutoff:3.500A) No H-bonds generated for 'chain 'F' and resid 259 through 264' Processing helix chain 'G' and resid 15 through 34 Processing helix chain 'G' and resid 35 through 40 removed outlier: 4.636A pdb=" N PHE G 39 " --> pdb=" O TYR G 35 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N VAL G 40 " --> pdb=" O GLY G 36 " (cutoff:3.500A) No H-bonds generated for 'chain 'G' and resid 35 through 40' Processing helix chain 'G' and resid 88 through 98 removed outlier: 3.583A pdb=" N LEU G 92 " --> pdb=" O ASP G 88 " (cutoff:3.500A) Processing helix chain 'G' and resid 104 through 124 Processing helix chain 'G' and resid 147 through 166 Processing helix chain 'G' and resid 176 through 188 removed outlier: 4.569A pdb=" N ALA G 188 " --> pdb=" O LEU G 184 " (cutoff:3.500A) Processing helix chain 'G' and resid 192 through 202 Processing helix chain 'G' and resid 259 through 264 removed outlier: 4.680A pdb=" N LEU G 263 " --> pdb=" O ASN G 259 " (cutoff:3.500A) removed outlier: 5.255A pdb=" N ILE G 264 " --> pdb=" O PRO G 260 " (cutoff:3.500A) No H-bonds generated for 'chain 'G' and resid 259 through 264' Processing helix chain 'H' and resid 15 through 34 Processing helix chain 'H' and resid 35 through 40 removed outlier: 4.636A pdb=" N PHE H 39 " --> pdb=" O TYR H 35 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N VAL H 40 " --> pdb=" O GLY H 36 " (cutoff:3.500A) No H-bonds generated for 'chain 'H' and resid 35 through 40' Processing helix chain 'H' and resid 88 through 98 removed outlier: 3.581A pdb=" N LEU H 92 " --> pdb=" O ASP H 88 " (cutoff:3.500A) Processing helix chain 'H' and resid 104 through 124 Processing helix chain 'H' and resid 147 through 166 Processing helix chain 'H' and resid 176 through 188 removed outlier: 4.569A pdb=" N ALA H 188 " --> pdb=" O LEU H 184 " (cutoff:3.500A) Processing helix chain 'H' and resid 192 through 202 Processing helix chain 'H' and resid 259 through 264 removed outlier: 4.680A pdb=" N LEU H 263 " --> pdb=" O ASN H 259 " (cutoff:3.500A) removed outlier: 5.256A pdb=" N ILE H 264 " --> pdb=" O PRO H 260 " (cutoff:3.500A) No H-bonds generated for 'chain 'H' and resid 259 through 264' Processing helix chain 'I' and resid 15 through 34 Processing helix chain 'I' and resid 35 through 40 removed outlier: 4.635A pdb=" N PHE I 39 " --> pdb=" O TYR I 35 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N VAL I 40 " --> pdb=" O GLY I 36 " (cutoff:3.500A) No H-bonds generated for 'chain 'I' and resid 35 through 40' Processing helix chain 'I' and resid 88 through 98 removed outlier: 3.582A pdb=" N LEU I 92 " --> pdb=" O ASP I 88 " (cutoff:3.500A) Processing helix chain 'I' and resid 104 through 124 Processing helix chain 'I' and resid 147 through 166 Processing helix chain 'I' and resid 176 through 188 removed outlier: 4.569A pdb=" N ALA I 188 " --> pdb=" O LEU I 184 " (cutoff:3.500A) Processing helix chain 'I' and resid 192 through 202 Processing helix chain 'I' and resid 259 through 264 removed outlier: 4.680A pdb=" N LEU I 263 " --> pdb=" O ASN I 259 " (cutoff:3.500A) removed outlier: 5.256A pdb=" N ILE I 264 " --> pdb=" O PRO I 260 " (cutoff:3.500A) No H-bonds generated for 'chain 'I' and resid 259 through 264' Processing helix chain 'J' and resid 15 through 34 Processing helix chain 'J' and resid 35 through 40 removed outlier: 4.635A pdb=" N PHE J 39 " --> pdb=" O TYR J 35 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N VAL J 40 " --> pdb=" O GLY J 36 " (cutoff:3.500A) No H-bonds generated for 'chain 'J' and resid 35 through 40' Processing helix chain 'J' and resid 88 through 98 removed outlier: 3.582A pdb=" N LEU J 92 " --> pdb=" O ASP J 88 " (cutoff:3.500A) Processing helix chain 'J' and resid 104 through 124 Processing helix chain 'J' and resid 147 through 166 Processing helix chain 'J' and resid 176 through 188 removed outlier: 4.569A pdb=" N ALA J 188 " --> pdb=" O LEU J 184 " (cutoff:3.500A) Processing helix chain 'J' and resid 192 through 202 Processing helix chain 'J' and resid 259 through 264 removed outlier: 4.680A pdb=" N LEU J 263 " --> pdb=" O ASN J 259 " (cutoff:3.500A) removed outlier: 5.256A pdb=" N ILE J 264 " --> pdb=" O PRO J 260 " (cutoff:3.500A) No H-bonds generated for 'chain 'J' and resid 259 through 264' Processing helix chain 'K' and resid 15 through 34 Processing helix chain 'K' and resid 35 through 40 removed outlier: 4.636A pdb=" N PHE K 39 " --> pdb=" O TYR K 35 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N VAL K 40 " --> pdb=" O GLY K 36 " (cutoff:3.500A) No H-bonds generated for 'chain 'K' and resid 35 through 40' Processing helix chain 'K' and resid 88 through 98 removed outlier: 3.583A pdb=" N LEU K 92 " --> pdb=" O ASP K 88 " (cutoff:3.500A) Processing helix chain 'K' and resid 104 through 124 Processing helix chain 'K' and resid 147 through 166 Processing helix chain 'K' and resid 176 through 188 removed outlier: 4.569A pdb=" N ALA K 188 " --> pdb=" O LEU K 184 " (cutoff:3.500A) Processing helix chain 'K' and resid 192 through 202 Processing helix chain 'K' and resid 259 through 264 removed outlier: 4.680A pdb=" N LEU K 263 " --> pdb=" O ASN K 259 " (cutoff:3.500A) removed outlier: 5.255A pdb=" N ILE K 264 " --> pdb=" O PRO K 260 " (cutoff:3.500A) No H-bonds generated for 'chain 'K' and resid 259 through 264' Processing helix chain 'L' and resid 15 through 34 Processing helix chain 'L' and resid 35 through 40 removed outlier: 4.636A pdb=" N PHE L 39 " --> pdb=" O TYR L 35 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N VAL L 40 " --> pdb=" O GLY L 36 " (cutoff:3.500A) No H-bonds generated for 'chain 'L' and resid 35 through 40' Processing helix chain 'L' and resid 88 through 98 removed outlier: 3.581A pdb=" N LEU L 92 " --> pdb=" O ASP L 88 " (cutoff:3.500A) Processing helix chain 'L' and resid 104 through 124 Processing helix chain 'L' and resid 147 through 166 Processing helix chain 'L' and resid 176 through 188 removed outlier: 4.569A pdb=" N ALA L 188 " --> pdb=" O LEU L 184 " (cutoff:3.500A) Processing helix chain 'L' and resid 192 through 202 Processing helix chain 'L' and resid 259 through 264 removed outlier: 4.680A pdb=" N LEU L 263 " --> pdb=" O ASN L 259 " (cutoff:3.500A) removed outlier: 5.256A pdb=" N ILE L 264 " --> pdb=" O PRO L 260 " (cutoff:3.500A) No H-bonds generated for 'chain 'L' and resid 259 through 264' Processing helix chain 'M' and resid 15 through 34 Processing helix chain 'M' and resid 35 through 40 removed outlier: 4.635A pdb=" N PHE M 39 " --> pdb=" O TYR M 35 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N VAL M 40 " --> pdb=" O GLY M 36 " (cutoff:3.500A) No H-bonds generated for 'chain 'M' and resid 35 through 40' Processing helix chain 'M' and resid 88 through 98 removed outlier: 3.582A pdb=" N LEU M 92 " --> pdb=" O ASP M 88 " (cutoff:3.500A) Processing helix chain 'M' and resid 104 through 124 Processing helix chain 'M' and resid 147 through 166 Processing helix chain 'M' and resid 176 through 188 removed outlier: 4.569A pdb=" N ALA M 188 " --> pdb=" O LEU M 184 " (cutoff:3.500A) Processing helix chain 'M' and resid 192 through 202 Processing helix chain 'M' and resid 259 through 264 removed outlier: 4.680A pdb=" N LEU M 263 " --> pdb=" O ASN M 259 " (cutoff:3.500A) removed outlier: 5.256A pdb=" N ILE M 264 " --> pdb=" O PRO M 260 " (cutoff:3.500A) No H-bonds generated for 'chain 'M' and resid 259 through 264' Processing helix chain 'N' and resid 15 through 34 Processing helix chain 'N' and resid 35 through 40 removed outlier: 4.635A pdb=" N PHE N 39 " --> pdb=" O TYR N 35 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N VAL N 40 " --> pdb=" O GLY N 36 " (cutoff:3.500A) No H-bonds generated for 'chain 'N' and resid 35 through 40' Processing helix chain 'N' and resid 88 through 98 removed outlier: 3.582A pdb=" N LEU N 92 " --> pdb=" O ASP N 88 " (cutoff:3.500A) Processing helix chain 'N' and resid 104 through 124 Processing helix chain 'N' and resid 147 through 166 Processing helix chain 'N' and resid 176 through 188 removed outlier: 4.569A pdb=" N ALA N 188 " --> pdb=" O LEU N 184 " (cutoff:3.500A) Processing helix chain 'N' and resid 192 through 202 Processing helix chain 'N' and resid 259 through 264 removed outlier: 4.680A pdb=" N LEU N 263 " --> pdb=" O ASN N 259 " (cutoff:3.500A) removed outlier: 5.256A pdb=" N ILE N 264 " --> pdb=" O PRO N 260 " (cutoff:3.500A) No H-bonds generated for 'chain 'N' and resid 259 through 264' Processing helix chain 'O' and resid 15 through 34 Processing helix chain 'O' and resid 35 through 40 removed outlier: 4.635A pdb=" N PHE O 39 " --> pdb=" O TYR O 35 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N VAL O 40 " --> pdb=" O GLY O 36 " (cutoff:3.500A) No H-bonds generated for 'chain 'O' and resid 35 through 40' Processing helix chain 'O' and resid 88 through 98 removed outlier: 3.582A pdb=" N LEU O 92 " --> pdb=" O ASP O 88 " (cutoff:3.500A) Processing helix chain 'O' and resid 104 through 124 Processing helix chain 'O' and resid 147 through 166 Processing helix chain 'O' and resid 176 through 188 removed outlier: 4.569A pdb=" N ALA O 188 " --> pdb=" O LEU O 184 " (cutoff:3.500A) Processing helix chain 'O' and resid 192 through 202 Processing helix chain 'O' and resid 259 through 264 removed outlier: 4.680A pdb=" N LEU O 263 " --> pdb=" O ASN O 259 " (cutoff:3.500A) removed outlier: 5.256A pdb=" N ILE O 264 " --> pdb=" O PRO O 260 " (cutoff:3.500A) No H-bonds generated for 'chain 'O' and resid 259 through 264' Processing helix chain 'P' and resid 15 through 34 Processing helix chain 'P' and resid 35 through 40 removed outlier: 4.636A pdb=" N PHE P 39 " --> pdb=" O TYR P 35 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N VAL P 40 " --> pdb=" O GLY P 36 " (cutoff:3.500A) No H-bonds generated for 'chain 'P' and resid 35 through 40' Processing helix chain 'P' and resid 88 through 98 removed outlier: 3.581A pdb=" N LEU P 92 " --> pdb=" O ASP P 88 " (cutoff:3.500A) Processing helix chain 'P' and resid 104 through 124 Processing helix chain 'P' and resid 147 through 166 Processing helix chain 'P' and resid 176 through 188 removed outlier: 4.569A pdb=" N ALA P 188 " --> pdb=" O LEU P 184 " (cutoff:3.500A) Processing helix chain 'P' and resid 192 through 202 Processing helix chain 'P' and resid 259 through 264 removed outlier: 4.680A pdb=" N LEU P 263 " --> pdb=" O ASN P 259 " (cutoff:3.500A) removed outlier: 5.256A pdb=" N ILE P 264 " --> pdb=" O PRO P 260 " (cutoff:3.500A) No H-bonds generated for 'chain 'P' and resid 259 through 264' Processing helix chain 'Q' and resid 15 through 34 Processing helix chain 'Q' and resid 35 through 40 removed outlier: 4.635A pdb=" N PHE Q 39 " --> pdb=" O TYR Q 35 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N VAL Q 40 " --> pdb=" O GLY Q 36 " (cutoff:3.500A) No H-bonds generated for 'chain 'Q' and resid 35 through 40' Processing helix chain 'Q' and resid 88 through 98 removed outlier: 3.582A pdb=" N LEU Q 92 " --> pdb=" O ASP Q 88 " (cutoff:3.500A) Processing helix chain 'Q' and resid 104 through 124 Processing helix chain 'Q' and resid 147 through 166 Processing helix chain 'Q' and resid 176 through 188 removed outlier: 4.569A pdb=" N ALA Q 188 " --> pdb=" O LEU Q 184 " (cutoff:3.500A) Processing helix chain 'Q' and resid 192 through 202 Processing helix chain 'Q' and resid 259 through 264 removed outlier: 4.680A pdb=" N LEU Q 263 " --> pdb=" O ASN Q 259 " (cutoff:3.500A) removed outlier: 5.256A pdb=" N ILE Q 264 " --> pdb=" O PRO Q 260 " (cutoff:3.500A) No H-bonds generated for 'chain 'Q' and resid 259 through 264' Processing helix chain 'R' and resid 15 through 34 Processing helix chain 'R' and resid 35 through 40 removed outlier: 4.635A pdb=" N PHE R 39 " --> pdb=" O TYR R 35 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N VAL R 40 " --> pdb=" O GLY R 36 " (cutoff:3.500A) No H-bonds generated for 'chain 'R' and resid 35 through 40' Processing helix chain 'R' and resid 88 through 98 removed outlier: 3.582A pdb=" N LEU R 92 " --> pdb=" O ASP R 88 " (cutoff:3.500A) Processing helix chain 'R' and resid 104 through 124 Processing helix chain 'R' and resid 147 through 166 Processing helix chain 'R' and resid 176 through 188 removed outlier: 4.569A pdb=" N ALA R 188 " --> pdb=" O LEU R 184 " (cutoff:3.500A) Processing helix chain 'R' and resid 192 through 202 Processing helix chain 'R' and resid 259 through 264 removed outlier: 4.680A pdb=" N LEU R 263 " --> pdb=" O ASN R 259 " (cutoff:3.500A) removed outlier: 5.256A pdb=" N ILE R 264 " --> pdb=" O PRO R 260 " (cutoff:3.500A) No H-bonds generated for 'chain 'R' and resid 259 through 264' Processing helix chain 'S' and resid 15 through 34 Processing helix chain 'S' and resid 35 through 40 removed outlier: 4.635A pdb=" N PHE S 39 " --> pdb=" O TYR S 35 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N VAL S 40 " --> pdb=" O GLY S 36 " (cutoff:3.500A) No H-bonds generated for 'chain 'S' and resid 35 through 40' Processing helix chain 'S' and resid 88 through 98 removed outlier: 3.582A pdb=" N LEU S 92 " --> pdb=" O ASP S 88 " (cutoff:3.500A) Processing helix chain 'S' and resid 104 through 124 Processing helix chain 'S' and resid 147 through 166 Processing helix chain 'S' and resid 176 through 188 removed outlier: 4.569A pdb=" N ALA S 188 " --> pdb=" O LEU S 184 " (cutoff:3.500A) Processing helix chain 'S' and resid 192 through 202 Processing helix chain 'S' and resid 259 through 264 removed outlier: 4.680A pdb=" N LEU S 263 " --> pdb=" O ASN S 259 " (cutoff:3.500A) removed outlier: 5.256A pdb=" N ILE S 264 " --> pdb=" O PRO S 260 " (cutoff:3.500A) No H-bonds generated for 'chain 'S' and resid 259 through 264' Processing helix chain 'T' and resid 15 through 34 Processing helix chain 'T' and resid 35 through 40 removed outlier: 4.636A pdb=" N PHE T 39 " --> pdb=" O TYR T 35 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N VAL T 40 " --> pdb=" O GLY T 36 " (cutoff:3.500A) No H-bonds generated for 'chain 'T' and resid 35 through 40' Processing helix chain 'T' and resid 88 through 98 removed outlier: 3.583A pdb=" N LEU T 92 " --> pdb=" O ASP T 88 " (cutoff:3.500A) Processing helix chain 'T' and resid 104 through 124 Processing helix chain 'T' and resid 147 through 166 Processing helix chain 'T' and resid 176 through 188 removed outlier: 4.569A pdb=" N ALA T 188 " --> pdb=" O LEU T 184 " (cutoff:3.500A) Processing helix chain 'T' and resid 192 through 202 Processing helix chain 'T' and resid 259 through 264 removed outlier: 4.680A pdb=" N LEU T 263 " --> pdb=" O ASN T 259 " (cutoff:3.500A) removed outlier: 5.255A pdb=" N ILE T 264 " --> pdb=" O PRO T 260 " (cutoff:3.500A) No H-bonds generated for 'chain 'T' and resid 259 through 264' Processing helix chain 'U' and resid 15 through 34 Processing helix chain 'U' and resid 35 through 40 removed outlier: 4.636A pdb=" N PHE U 39 " --> pdb=" O TYR U 35 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N VAL U 40 " --> pdb=" O GLY U 36 " (cutoff:3.500A) No H-bonds generated for 'chain 'U' and resid 35 through 40' Processing helix chain 'U' and resid 88 through 98 removed outlier: 3.581A pdb=" N LEU U 92 " --> pdb=" O ASP U 88 " (cutoff:3.500A) Processing helix chain 'U' and resid 104 through 124 Processing helix chain 'U' and resid 147 through 166 Processing helix chain 'U' and resid 176 through 188 removed outlier: 4.569A pdb=" N ALA U 188 " --> pdb=" O LEU U 184 " (cutoff:3.500A) Processing helix chain 'U' and resid 192 through 202 Processing helix chain 'U' and resid 259 through 264 removed outlier: 4.680A pdb=" N LEU U 263 " --> pdb=" O ASN U 259 " (cutoff:3.500A) removed outlier: 5.256A pdb=" N ILE U 264 " --> pdb=" O PRO U 260 " (cutoff:3.500A) No H-bonds generated for 'chain 'U' and resid 259 through 264' Processing helix chain 'V' and resid 15 through 34 Processing helix chain 'V' and resid 35 through 40 removed outlier: 4.635A pdb=" N PHE V 39 " --> pdb=" O TYR V 35 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N VAL V 40 " --> pdb=" O GLY V 36 " (cutoff:3.500A) No H-bonds generated for 'chain 'V' and resid 35 through 40' Processing helix chain 'V' and resid 88 through 98 removed outlier: 3.582A pdb=" N LEU V 92 " --> pdb=" O ASP V 88 " (cutoff:3.500A) Processing helix chain 'V' and resid 104 through 124 Processing helix chain 'V' and resid 147 through 166 Processing helix chain 'V' and resid 176 through 188 removed outlier: 4.569A pdb=" N ALA V 188 " --> pdb=" O LEU V 184 " (cutoff:3.500A) Processing helix chain 'V' and resid 192 through 202 Processing helix chain 'V' and resid 259 through 264 removed outlier: 4.680A pdb=" N LEU V 263 " --> pdb=" O ASN V 259 " (cutoff:3.500A) removed outlier: 5.256A pdb=" N ILE V 264 " --> pdb=" O PRO V 260 " (cutoff:3.500A) No H-bonds generated for 'chain 'V' and resid 259 through 264' Processing helix chain 'W' and resid 15 through 34 Processing helix chain 'W' and resid 35 through 40 removed outlier: 4.635A pdb=" N PHE W 39 " --> pdb=" O TYR W 35 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N VAL W 40 " --> pdb=" O GLY W 36 " (cutoff:3.500A) No H-bonds generated for 'chain 'W' and resid 35 through 40' Processing helix chain 'W' and resid 88 through 98 removed outlier: 3.582A pdb=" N LEU W 92 " --> pdb=" O ASP W 88 " (cutoff:3.500A) Processing helix chain 'W' and resid 104 through 124 Processing helix chain 'W' and resid 147 through 166 Processing helix chain 'W' and resid 176 through 188 removed outlier: 4.569A pdb=" N ALA W 188 " --> pdb=" O LEU W 184 " (cutoff:3.500A) Processing helix chain 'W' and resid 192 through 202 Processing helix chain 'W' and resid 259 through 264 removed outlier: 4.680A pdb=" N LEU W 263 " --> pdb=" O ASN W 259 " (cutoff:3.500A) removed outlier: 5.256A pdb=" N ILE W 264 " --> pdb=" O PRO W 260 " (cutoff:3.500A) No H-bonds generated for 'chain 'W' and resid 259 through 264' Processing helix chain 'X' and resid 15 through 34 Processing helix chain 'X' and resid 35 through 40 removed outlier: 4.635A pdb=" N PHE X 39 " --> pdb=" O TYR X 35 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N VAL X 40 " --> pdb=" O GLY X 36 " (cutoff:3.500A) No H-bonds generated for 'chain 'X' and resid 35 through 40' Processing helix chain 'X' and resid 88 through 98 removed outlier: 3.582A pdb=" N LEU X 92 " --> pdb=" O ASP X 88 " (cutoff:3.500A) Processing helix chain 'X' and resid 104 through 124 Processing helix chain 'X' and resid 147 through 166 Processing helix chain 'X' and resid 176 through 188 removed outlier: 4.569A pdb=" N ALA X 188 " --> pdb=" O LEU X 184 " (cutoff:3.500A) Processing helix chain 'X' and resid 192 through 202 Processing helix chain 'X' and resid 259 through 264 removed outlier: 4.680A pdb=" N LEU X 263 " --> pdb=" O ASN X 259 " (cutoff:3.500A) removed outlier: 5.256A pdb=" N ILE X 264 " --> pdb=" O PRO X 260 " (cutoff:3.500A) No H-bonds generated for 'chain 'X' and resid 259 through 264' Processing helix chain 'Y' and resid 15 through 34 Processing helix chain 'Y' and resid 35 through 40 removed outlier: 4.636A pdb=" N PHE Y 39 " --> pdb=" O TYR Y 35 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N VAL Y 40 " --> pdb=" O GLY Y 36 " (cutoff:3.500A) No H-bonds generated for 'chain 'Y' and resid 35 through 40' Processing helix chain 'Y' and resid 88 through 98 removed outlier: 3.583A pdb=" N LEU Y 92 " --> pdb=" O ASP Y 88 " (cutoff:3.500A) Processing helix chain 'Y' and resid 104 through 124 Processing helix chain 'Y' and resid 147 through 166 Processing helix chain 'Y' and resid 176 through 188 removed outlier: 4.569A pdb=" N ALA Y 188 " --> pdb=" O LEU Y 184 " (cutoff:3.500A) Processing helix chain 'Y' and resid 192 through 202 Processing helix chain 'Y' and resid 259 through 264 removed outlier: 4.680A pdb=" N LEU Y 263 " --> pdb=" O ASN Y 259 " (cutoff:3.500A) removed outlier: 5.255A pdb=" N ILE Y 264 " --> pdb=" O PRO Y 260 " (cutoff:3.500A) No H-bonds generated for 'chain 'Y' and resid 259 through 264' Processing helix chain 'Z' and resid 15 through 34 Processing helix chain 'Z' and resid 35 through 40 removed outlier: 4.636A pdb=" N PHE Z 39 " --> pdb=" O TYR Z 35 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N VAL Z 40 " --> pdb=" O GLY Z 36 " (cutoff:3.500A) No H-bonds generated for 'chain 'Z' and resid 35 through 40' Processing helix chain 'Z' and resid 88 through 98 removed outlier: 3.583A pdb=" N LEU Z 92 " --> pdb=" O ASP Z 88 " (cutoff:3.500A) Processing helix chain 'Z' and resid 104 through 124 Processing helix chain 'Z' and resid 147 through 166 Processing helix chain 'Z' and resid 176 through 188 removed outlier: 4.569A pdb=" N ALA Z 188 " --> pdb=" O LEU Z 184 " (cutoff:3.500A) Processing helix chain 'Z' and resid 192 through 202 Processing helix chain 'Z' and resid 259 through 264 removed outlier: 4.680A pdb=" N LEU Z 263 " --> pdb=" O ASN Z 259 " (cutoff:3.500A) removed outlier: 5.255A pdb=" N ILE Z 264 " --> pdb=" O PRO Z 260 " (cutoff:3.500A) No H-bonds generated for 'chain 'Z' and resid 259 through 264' Processing helix chain '0' and resid 15 through 34 Processing helix chain '0' and resid 35 through 40 removed outlier: 4.636A pdb=" N PHE 0 39 " --> pdb=" O TYR 0 35 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N VAL 0 40 " --> pdb=" O GLY 0 36 " (cutoff:3.500A) No H-bonds generated for 'chain '0' and resid 35 through 40' Processing helix chain '0' and resid 88 through 98 removed outlier: 3.581A pdb=" N LEU 0 92 " --> pdb=" O ASP 0 88 " (cutoff:3.500A) Processing helix chain '0' and resid 104 through 124 Processing helix chain '0' and resid 147 through 166 Processing helix chain '0' and resid 176 through 188 removed outlier: 4.569A pdb=" N ALA 0 188 " --> pdb=" O LEU 0 184 " (cutoff:3.500A) Processing helix chain '0' and resid 192 through 202 Processing helix chain '0' and resid 259 through 264 removed outlier: 4.680A pdb=" N LEU 0 263 " --> pdb=" O ASN 0 259 " (cutoff:3.500A) removed outlier: 5.256A pdb=" N ILE 0 264 " --> pdb=" O PRO 0 260 " (cutoff:3.500A) No H-bonds generated for 'chain '0' and resid 259 through 264' Processing helix chain '1' and resid 15 through 34 Processing helix chain '1' and resid 35 through 40 removed outlier: 4.635A pdb=" N PHE 1 39 " --> pdb=" O TYR 1 35 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N VAL 1 40 " --> pdb=" O GLY 1 36 " (cutoff:3.500A) No H-bonds generated for 'chain '1' and resid 35 through 40' Processing helix chain '1' and resid 88 through 98 removed outlier: 3.582A pdb=" N LEU 1 92 " --> pdb=" O ASP 1 88 " (cutoff:3.500A) Processing helix chain '1' and resid 104 through 124 Processing helix chain '1' and resid 147 through 166 Processing helix chain '1' and resid 176 through 188 removed outlier: 4.569A pdb=" N ALA 1 188 " --> pdb=" O LEU 1 184 " (cutoff:3.500A) Processing helix chain '1' and resid 192 through 202 Processing helix chain '1' and resid 259 through 264 removed outlier: 4.680A pdb=" N LEU 1 263 " --> pdb=" O ASN 1 259 " (cutoff:3.500A) removed outlier: 5.256A pdb=" N ILE 1 264 " --> pdb=" O PRO 1 260 " (cutoff:3.500A) No H-bonds generated for 'chain '1' and resid 259 through 264' Processing helix chain '2' and resid 15 through 34 Processing helix chain '2' and resid 35 through 40 removed outlier: 4.635A pdb=" N PHE 2 39 " --> pdb=" O TYR 2 35 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N VAL 2 40 " --> pdb=" O GLY 2 36 " (cutoff:3.500A) No H-bonds generated for 'chain '2' and resid 35 through 40' Processing helix chain '2' and resid 88 through 98 removed outlier: 3.582A pdb=" N LEU 2 92 " --> pdb=" O ASP 2 88 " (cutoff:3.500A) Processing helix chain '2' and resid 104 through 124 Processing helix chain '2' and resid 147 through 166 Processing helix chain '2' and resid 176 through 188 removed outlier: 4.569A pdb=" N ALA 2 188 " --> pdb=" O LEU 2 184 " (cutoff:3.500A) Processing helix chain '2' and resid 192 through 202 Processing helix chain '2' and resid 259 through 264 removed outlier: 4.680A pdb=" N LEU 2 263 " --> pdb=" O ASN 2 259 " (cutoff:3.500A) removed outlier: 5.256A pdb=" N ILE 2 264 " --> pdb=" O PRO 2 260 " (cutoff:3.500A) No H-bonds generated for 'chain '2' and resid 259 through 264' Processing helix chain '3' and resid 15 through 34 Processing helix chain '3' and resid 35 through 40 removed outlier: 4.635A pdb=" N PHE 3 39 " --> pdb=" O TYR 3 35 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N VAL 3 40 " --> pdb=" O GLY 3 36 " (cutoff:3.500A) No H-bonds generated for 'chain '3' and resid 35 through 40' Processing helix chain '3' and resid 88 through 98 removed outlier: 3.582A pdb=" N LEU 3 92 " --> pdb=" O ASP 3 88 " (cutoff:3.500A) Processing helix chain '3' and resid 104 through 124 Processing helix chain '3' and resid 147 through 166 Processing helix chain '3' and resid 176 through 188 removed outlier: 4.569A pdb=" N ALA 3 188 " --> pdb=" O LEU 3 184 " (cutoff:3.500A) Processing helix chain '3' and resid 192 through 202 Processing helix chain '3' and resid 259 through 264 removed outlier: 4.680A pdb=" N LEU 3 263 " --> pdb=" O ASN 3 259 " (cutoff:3.500A) removed outlier: 5.256A pdb=" N ILE 3 264 " --> pdb=" O PRO 3 260 " (cutoff:3.500A) No H-bonds generated for 'chain '3' and resid 259 through 264' Processing helix chain '4' and resid 15 through 34 Processing helix chain '4' and resid 35 through 40 removed outlier: 4.635A pdb=" N PHE 4 39 " --> pdb=" O TYR 4 35 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N VAL 4 40 " --> pdb=" O GLY 4 36 " (cutoff:3.500A) No H-bonds generated for 'chain '4' and resid 35 through 40' Processing helix chain '4' and resid 88 through 98 removed outlier: 3.582A pdb=" N LEU 4 92 " --> pdb=" O ASP 4 88 " (cutoff:3.500A) Processing helix chain '4' and resid 104 through 124 Processing helix chain '4' and resid 147 through 166 Processing helix chain '4' and resid 176 through 188 removed outlier: 4.569A pdb=" N ALA 4 188 " --> pdb=" O LEU 4 184 " (cutoff:3.500A) Processing helix chain '4' and resid 192 through 202 Processing helix chain '4' and resid 259 through 264 removed outlier: 4.680A pdb=" N LEU 4 263 " --> pdb=" O ASN 4 259 " (cutoff:3.500A) removed outlier: 5.256A pdb=" N ILE 4 264 " --> pdb=" O PRO 4 260 " (cutoff:3.500A) No H-bonds generated for 'chain '4' and resid 259 through 264' Processing helix chain '5' and resid 15 through 34 Processing helix chain '5' and resid 35 through 40 removed outlier: 4.636A pdb=" N PHE 5 39 " --> pdb=" O TYR 5 35 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N VAL 5 40 " --> pdb=" O GLY 5 36 " (cutoff:3.500A) No H-bonds generated for 'chain '5' and resid 35 through 40' Processing helix chain '5' and resid 88 through 98 removed outlier: 3.583A pdb=" N LEU 5 92 " --> pdb=" O ASP 5 88 " (cutoff:3.500A) Processing helix chain '5' and resid 104 through 124 Processing helix chain '5' and resid 147 through 166 Processing helix chain '5' and resid 176 through 188 removed outlier: 4.569A pdb=" N ALA 5 188 " --> pdb=" O LEU 5 184 " (cutoff:3.500A) Processing helix chain '5' and resid 192 through 202 Processing helix chain '5' and resid 259 through 264 removed outlier: 4.680A pdb=" N LEU 5 263 " --> pdb=" O ASN 5 259 " (cutoff:3.500A) removed outlier: 5.255A pdb=" N ILE 5 264 " --> pdb=" O PRO 5 260 " (cutoff:3.500A) No H-bonds generated for 'chain '5' and resid 259 through 264' Processing helix chain '6' and resid 15 through 34 Processing helix chain '6' and resid 35 through 40 removed outlier: 4.636A pdb=" N PHE 6 39 " --> pdb=" O TYR 6 35 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N VAL 6 40 " --> pdb=" O GLY 6 36 " (cutoff:3.500A) No H-bonds generated for 'chain '6' and resid 35 through 40' Processing helix chain '6' and resid 88 through 98 removed outlier: 3.581A pdb=" N LEU 6 92 " --> pdb=" O ASP 6 88 " (cutoff:3.500A) Processing helix chain '6' and resid 104 through 124 Processing helix chain '6' and resid 147 through 166 Processing helix chain '6' and resid 176 through 188 removed outlier: 4.569A pdb=" N ALA 6 188 " --> pdb=" O LEU 6 184 " (cutoff:3.500A) Processing helix chain '6' and resid 192 through 202 Processing helix chain '6' and resid 259 through 264 removed outlier: 4.680A pdb=" N LEU 6 263 " --> pdb=" O ASN 6 259 " (cutoff:3.500A) removed outlier: 5.256A pdb=" N ILE 6 264 " --> pdb=" O PRO 6 260 " (cutoff:3.500A) No H-bonds generated for 'chain '6' and resid 259 through 264' Processing helix chain '7' and resid 15 through 34 Processing helix chain '7' and resid 35 through 40 removed outlier: 4.635A pdb=" N PHE 7 39 " --> pdb=" O TYR 7 35 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N VAL 7 40 " --> pdb=" O GLY 7 36 " (cutoff:3.500A) No H-bonds generated for 'chain '7' and resid 35 through 40' Processing helix chain '7' and resid 88 through 98 removed outlier: 3.582A pdb=" N LEU 7 92 " --> pdb=" O ASP 7 88 " (cutoff:3.500A) Processing helix chain '7' and resid 104 through 124 Processing helix chain '7' and resid 147 through 166 Processing helix chain '7' and resid 176 through 188 removed outlier: 4.569A pdb=" N ALA 7 188 " --> pdb=" O LEU 7 184 " (cutoff:3.500A) Processing helix chain '7' and resid 192 through 202 Processing helix chain '7' and resid 259 through 264 removed outlier: 4.680A pdb=" N LEU 7 263 " --> pdb=" O ASN 7 259 " (cutoff:3.500A) removed outlier: 5.256A pdb=" N ILE 7 264 " --> pdb=" O PRO 7 260 " (cutoff:3.500A) No H-bonds generated for 'chain '7' and resid 259 through 264' Processing helix chain '8' and resid 15 through 34 Processing helix chain '8' and resid 35 through 40 removed outlier: 4.635A pdb=" N PHE 8 39 " --> pdb=" O TYR 8 35 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N VAL 8 40 " --> pdb=" O GLY 8 36 " (cutoff:3.500A) No H-bonds generated for 'chain '8' and resid 35 through 40' Processing helix chain '8' and resid 88 through 98 removed outlier: 3.582A pdb=" N LEU 8 92 " --> pdb=" O ASP 8 88 " (cutoff:3.500A) Processing helix chain '8' and resid 104 through 124 Processing helix chain '8' and resid 147 through 166 Processing helix chain '8' and resid 176 through 188 removed outlier: 4.569A pdb=" N ALA 8 188 " --> pdb=" O LEU 8 184 " (cutoff:3.500A) Processing helix chain '8' and resid 192 through 202 Processing helix chain '8' and resid 259 through 264 removed outlier: 4.680A pdb=" N LEU 8 263 " --> pdb=" O ASN 8 259 " (cutoff:3.500A) removed outlier: 5.256A pdb=" N ILE 8 264 " --> pdb=" O PRO 8 260 " (cutoff:3.500A) No H-bonds generated for 'chain '8' and resid 259 through 264' Processing helix chain '9' and resid 15 through 34 Processing helix chain '9' and resid 35 through 40 removed outlier: 4.635A pdb=" N PHE 9 39 " --> pdb=" O TYR 9 35 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N VAL 9 40 " --> pdb=" O GLY 9 36 " (cutoff:3.500A) No H-bonds generated for 'chain '9' and resid 35 through 40' Processing helix chain '9' and resid 88 through 98 removed outlier: 3.582A pdb=" N LEU 9 92 " --> pdb=" O ASP 9 88 " (cutoff:3.500A) Processing helix chain '9' and resid 104 through 124 Processing helix chain '9' and resid 147 through 166 Processing helix chain '9' and resid 176 through 188 removed outlier: 4.569A pdb=" N ALA 9 188 " --> pdb=" O LEU 9 184 " (cutoff:3.500A) Processing helix chain '9' and resid 192 through 202 Processing helix chain '9' and resid 259 through 264 removed outlier: 4.680A pdb=" N LEU 9 263 " --> pdb=" O ASN 9 259 " (cutoff:3.500A) removed outlier: 5.256A pdb=" N ILE 9 264 " --> pdb=" O PRO 9 260 " (cutoff:3.500A) No H-bonds generated for 'chain '9' and resid 259 through 264' Processing helix chain 'a' and resid 15 through 34 Processing helix chain 'a' and resid 35 through 40 removed outlier: 4.635A pdb=" N PHE a 39 " --> pdb=" O TYR a 35 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N VAL a 40 " --> pdb=" O GLY a 36 " (cutoff:3.500A) No H-bonds generated for 'chain 'a' and resid 35 through 40' Processing helix chain 'a' and resid 88 through 98 removed outlier: 3.582A pdb=" N LEU a 92 " --> pdb=" O ASP a 88 " (cutoff:3.500A) Processing helix chain 'a' and resid 104 through 124 Processing helix chain 'a' and resid 147 through 166 Processing helix chain 'a' and resid 176 through 188 removed outlier: 4.569A pdb=" N ALA a 188 " --> pdb=" O LEU a 184 " (cutoff:3.500A) Processing helix chain 'a' and resid 192 through 202 Processing helix chain 'a' and resid 259 through 264 removed outlier: 4.680A pdb=" N LEU a 263 " --> pdb=" O ASN a 259 " (cutoff:3.500A) removed outlier: 5.256A pdb=" N ILE a 264 " --> pdb=" O PRO a 260 " (cutoff:3.500A) No H-bonds generated for 'chain 'a' and resid 259 through 264' Processing helix chain 'b' and resid 15 through 34 Processing helix chain 'b' and resid 35 through 40 removed outlier: 4.636A pdb=" N PHE b 39 " --> pdb=" O TYR b 35 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N VAL b 40 " --> pdb=" O GLY b 36 " (cutoff:3.500A) No H-bonds generated for 'chain 'b' and resid 35 through 40' Processing helix chain 'b' and resid 88 through 98 removed outlier: 3.583A pdb=" N LEU b 92 " --> pdb=" O ASP b 88 " (cutoff:3.500A) Processing helix chain 'b' and resid 104 through 124 Processing helix chain 'b' and resid 147 through 166 Processing helix chain 'b' and resid 176 through 188 removed outlier: 4.569A pdb=" N ALA b 188 " --> pdb=" O LEU b 184 " (cutoff:3.500A) Processing helix chain 'b' and resid 192 through 202 Processing helix chain 'b' and resid 259 through 264 removed outlier: 4.680A pdb=" N LEU b 263 " --> pdb=" O ASN b 259 " (cutoff:3.500A) removed outlier: 5.255A pdb=" N ILE b 264 " --> pdb=" O PRO b 260 " (cutoff:3.500A) No H-bonds generated for 'chain 'b' and resid 259 through 264' Processing helix chain 'c' and resid 15 through 34 Processing helix chain 'c' and resid 35 through 40 removed outlier: 4.636A pdb=" N PHE c 39 " --> pdb=" O TYR c 35 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N VAL c 40 " --> pdb=" O GLY c 36 " (cutoff:3.500A) No H-bonds generated for 'chain 'c' and resid 35 through 40' Processing helix chain 'c' and resid 88 through 98 removed outlier: 3.581A pdb=" N LEU c 92 " --> pdb=" O ASP c 88 " (cutoff:3.500A) Processing helix chain 'c' and resid 104 through 124 Processing helix chain 'c' and resid 147 through 166 Processing helix chain 'c' and resid 176 through 188 removed outlier: 4.569A pdb=" N ALA c 188 " --> pdb=" O LEU c 184 " (cutoff:3.500A) Processing helix chain 'c' and resid 192 through 202 Processing helix chain 'c' and resid 259 through 264 removed outlier: 4.680A pdb=" N LEU c 263 " --> pdb=" O ASN c 259 " (cutoff:3.500A) removed outlier: 5.256A pdb=" N ILE c 264 " --> pdb=" O PRO c 260 " (cutoff:3.500A) No H-bonds generated for 'chain 'c' and resid 259 through 264' Processing helix chain 'd' and resid 15 through 34 Processing helix chain 'd' and resid 35 through 40 removed outlier: 4.635A pdb=" N PHE d 39 " --> pdb=" O TYR d 35 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N VAL d 40 " --> pdb=" O GLY d 36 " (cutoff:3.500A) No H-bonds generated for 'chain 'd' and resid 35 through 40' Processing helix chain 'd' and resid 88 through 98 removed outlier: 3.582A pdb=" N LEU d 92 " --> pdb=" O ASP d 88 " (cutoff:3.500A) Processing helix chain 'd' and resid 104 through 124 Processing helix chain 'd' and resid 147 through 166 Processing helix chain 'd' and resid 176 through 188 removed outlier: 4.569A pdb=" N ALA d 188 " --> pdb=" O LEU d 184 " (cutoff:3.500A) Processing helix chain 'd' and resid 192 through 202 Processing helix chain 'd' and resid 259 through 264 removed outlier: 4.680A pdb=" N LEU d 263 " --> pdb=" O ASN d 259 " (cutoff:3.500A) removed outlier: 5.256A pdb=" N ILE d 264 " --> pdb=" O PRO d 260 " (cutoff:3.500A) No H-bonds generated for 'chain 'd' and resid 259 through 264' Processing helix chain 'e' and resid 15 through 34 Processing helix chain 'e' and resid 35 through 40 removed outlier: 4.636A pdb=" N PHE e 39 " --> pdb=" O TYR e 35 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N VAL e 40 " --> pdb=" O GLY e 36 " (cutoff:3.500A) No H-bonds generated for 'chain 'e' and resid 35 through 40' Processing helix chain 'e' and resid 88 through 98 removed outlier: 3.583A pdb=" N LEU e 92 " --> pdb=" O ASP e 88 " (cutoff:3.500A) Processing helix chain 'e' and resid 104 through 124 Processing helix chain 'e' and resid 147 through 166 Processing helix chain 'e' and resid 176 through 188 removed outlier: 4.569A pdb=" N ALA e 188 " --> pdb=" O LEU e 184 " (cutoff:3.500A) Processing helix chain 'e' and resid 192 through 202 Processing helix chain 'e' and resid 259 through 264 removed outlier: 4.680A pdb=" N LEU e 263 " --> pdb=" O ASN e 259 " (cutoff:3.500A) removed outlier: 5.255A pdb=" N ILE e 264 " --> pdb=" O PRO e 260 " (cutoff:3.500A) No H-bonds generated for 'chain 'e' and resid 259 through 264' Processing helix chain 'f' and resid 15 through 34 Processing helix chain 'f' and resid 35 through 40 removed outlier: 4.636A pdb=" N PHE f 39 " --> pdb=" O TYR f 35 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N VAL f 40 " --> pdb=" O GLY f 36 " (cutoff:3.500A) No H-bonds generated for 'chain 'f' and resid 35 through 40' Processing helix chain 'f' and resid 88 through 98 removed outlier: 3.581A pdb=" N LEU f 92 " --> pdb=" O ASP f 88 " (cutoff:3.500A) Processing helix chain 'f' and resid 104 through 124 Processing helix chain 'f' and resid 147 through 166 Processing helix chain 'f' and resid 176 through 188 removed outlier: 4.569A pdb=" N ALA f 188 " --> pdb=" O LEU f 184 " (cutoff:3.500A) Processing helix chain 'f' and resid 192 through 202 Processing helix chain 'f' and resid 259 through 264 removed outlier: 4.680A pdb=" N LEU f 263 " --> pdb=" O ASN f 259 " (cutoff:3.500A) removed outlier: 5.256A pdb=" N ILE f 264 " --> pdb=" O PRO f 260 " (cutoff:3.500A) No H-bonds generated for 'chain 'f' and resid 259 through 264' Processing helix chain 'g' and resid 15 through 34 Processing helix chain 'g' and resid 35 through 40 removed outlier: 4.635A pdb=" N PHE g 39 " --> pdb=" O TYR g 35 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N VAL g 40 " --> pdb=" O GLY g 36 " (cutoff:3.500A) No H-bonds generated for 'chain 'g' and resid 35 through 40' Processing helix chain 'g' and resid 88 through 98 removed outlier: 3.582A pdb=" N LEU g 92 " --> pdb=" O ASP g 88 " (cutoff:3.500A) Processing helix chain 'g' and resid 104 through 124 Processing helix chain 'g' and resid 147 through 166 Processing helix chain 'g' and resid 176 through 188 removed outlier: 4.569A pdb=" N ALA g 188 " --> pdb=" O LEU g 184 " (cutoff:3.500A) Processing helix chain 'g' and resid 192 through 202 Processing helix chain 'g' and resid 259 through 264 removed outlier: 4.680A pdb=" N LEU g 263 " --> pdb=" O ASN g 259 " (cutoff:3.500A) removed outlier: 5.256A pdb=" N ILE g 264 " --> pdb=" O PRO g 260 " (cutoff:3.500A) No H-bonds generated for 'chain 'g' and resid 259 through 264' Processing helix chain 'h' and resid 15 through 34 Processing helix chain 'h' and resid 35 through 40 removed outlier: 4.635A pdb=" N PHE h 39 " --> pdb=" O TYR h 35 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N VAL h 40 " --> pdb=" O GLY h 36 " (cutoff:3.500A) No H-bonds generated for 'chain 'h' and resid 35 through 40' Processing helix chain 'h' and resid 88 through 98 removed outlier: 3.582A pdb=" N LEU h 92 " --> pdb=" O ASP h 88 " (cutoff:3.500A) Processing helix chain 'h' and resid 104 through 124 Processing helix chain 'h' and resid 147 through 166 Processing helix chain 'h' and resid 176 through 188 removed outlier: 4.569A pdb=" N ALA h 188 " --> pdb=" O LEU h 184 " (cutoff:3.500A) Processing helix chain 'h' and resid 192 through 202 Processing helix chain 'h' and resid 259 through 264 removed outlier: 4.680A pdb=" N LEU h 263 " --> pdb=" O ASN h 259 " (cutoff:3.500A) removed outlier: 5.256A pdb=" N ILE h 264 " --> pdb=" O PRO h 260 " (cutoff:3.500A) No H-bonds generated for 'chain 'h' and resid 259 through 264' Processing helix chain 'i' and resid 15 through 34 Processing helix chain 'i' and resid 35 through 40 removed outlier: 4.635A pdb=" N PHE i 39 " --> pdb=" O TYR i 35 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N VAL i 40 " --> pdb=" O GLY i 36 " (cutoff:3.500A) No H-bonds generated for 'chain 'i' and resid 35 through 40' Processing helix chain 'i' and resid 88 through 98 removed outlier: 3.582A pdb=" N LEU i 92 " --> pdb=" O ASP i 88 " (cutoff:3.500A) Processing helix chain 'i' and resid 104 through 124 Processing helix chain 'i' and resid 147 through 166 Processing helix chain 'i' and resid 176 through 188 removed outlier: 4.569A pdb=" N ALA i 188 " --> pdb=" O LEU i 184 " (cutoff:3.500A) Processing helix chain 'i' and resid 192 through 202 Processing helix chain 'i' and resid 259 through 264 removed outlier: 4.680A pdb=" N LEU i 263 " --> pdb=" O ASN i 259 " (cutoff:3.500A) removed outlier: 5.256A pdb=" N ILE i 264 " --> pdb=" O PRO i 260 " (cutoff:3.500A) No H-bonds generated for 'chain 'i' and resid 259 through 264' Processing helix chain 'j' and resid 15 through 34 Processing helix chain 'j' and resid 35 through 40 removed outlier: 4.636A pdb=" N PHE j 39 " --> pdb=" O TYR j 35 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N VAL j 40 " --> pdb=" O GLY j 36 " (cutoff:3.500A) No H-bonds generated for 'chain 'j' and resid 35 through 40' Processing helix chain 'j' and resid 88 through 98 removed outlier: 3.581A pdb=" N LEU j 92 " --> pdb=" O ASP j 88 " (cutoff:3.500A) Processing helix chain 'j' and resid 104 through 124 Processing helix chain 'j' and resid 147 through 166 Processing helix chain 'j' and resid 176 through 188 removed outlier: 4.569A pdb=" N ALA j 188 " --> pdb=" O LEU j 184 " (cutoff:3.500A) Processing helix chain 'j' and resid 192 through 202 Processing helix chain 'j' and resid 259 through 264 removed outlier: 4.680A pdb=" N LEU j 263 " --> pdb=" O ASN j 259 " (cutoff:3.500A) removed outlier: 5.256A pdb=" N ILE j 264 " --> pdb=" O PRO j 260 " (cutoff:3.500A) No H-bonds generated for 'chain 'j' and resid 259 through 264' Processing helix chain 'k' and resid 15 through 34 Processing helix chain 'k' and resid 35 through 40 removed outlier: 4.635A pdb=" N PHE k 39 " --> pdb=" O TYR k 35 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N VAL k 40 " --> pdb=" O GLY k 36 " (cutoff:3.500A) No H-bonds generated for 'chain 'k' and resid 35 through 40' Processing helix chain 'k' and resid 88 through 98 removed outlier: 3.582A pdb=" N LEU k 92 " --> pdb=" O ASP k 88 " (cutoff:3.500A) Processing helix chain 'k' and resid 104 through 124 Processing helix chain 'k' and resid 147 through 166 Processing helix chain 'k' and resid 176 through 188 removed outlier: 4.569A pdb=" N ALA k 188 " --> pdb=" O LEU k 184 " (cutoff:3.500A) Processing helix chain 'k' and resid 192 through 202 Processing helix chain 'k' and resid 259 through 264 removed outlier: 4.680A pdb=" N LEU k 263 " --> pdb=" O ASN k 259 " (cutoff:3.500A) removed outlier: 5.256A pdb=" N ILE k 264 " --> pdb=" O PRO k 260 " (cutoff:3.500A) No H-bonds generated for 'chain 'k' and resid 259 through 264' Processing helix chain 'l' and resid 15 through 34 Processing helix chain 'l' and resid 35 through 40 removed outlier: 4.635A pdb=" N PHE l 39 " --> pdb=" O TYR l 35 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N VAL l 40 " --> pdb=" O GLY l 36 " (cutoff:3.500A) No H-bonds generated for 'chain 'l' and resid 35 through 40' Processing helix chain 'l' and resid 88 through 98 removed outlier: 3.582A pdb=" N LEU l 92 " --> pdb=" O ASP l 88 " (cutoff:3.500A) Processing helix chain 'l' and resid 104 through 124 Processing helix chain 'l' and resid 147 through 166 Processing helix chain 'l' and resid 176 through 188 removed outlier: 4.569A pdb=" N ALA l 188 " --> pdb=" O LEU l 184 " (cutoff:3.500A) Processing helix chain 'l' and resid 192 through 202 Processing helix chain 'l' and resid 259 through 264 removed outlier: 4.680A pdb=" N LEU l 263 " --> pdb=" O ASN l 259 " (cutoff:3.500A) removed outlier: 5.256A pdb=" N ILE l 264 " --> pdb=" O PRO l 260 " (cutoff:3.500A) No H-bonds generated for 'chain 'l' and resid 259 through 264' Processing helix chain 'm' and resid 15 through 34 Processing helix chain 'm' and resid 35 through 40 removed outlier: 4.635A pdb=" N PHE m 39 " --> pdb=" O TYR m 35 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N VAL m 40 " --> pdb=" O GLY m 36 " (cutoff:3.500A) No H-bonds generated for 'chain 'm' and resid 35 through 40' Processing helix chain 'm' and resid 88 through 98 removed outlier: 3.582A pdb=" N LEU m 92 " --> pdb=" O ASP m 88 " (cutoff:3.500A) Processing helix chain 'm' and resid 104 through 124 Processing helix chain 'm' and resid 147 through 166 Processing helix chain 'm' and resid 176 through 188 removed outlier: 4.569A pdb=" N ALA m 188 " --> pdb=" O LEU m 184 " (cutoff:3.500A) Processing helix chain 'm' and resid 192 through 202 Processing helix chain 'm' and resid 259 through 264 removed outlier: 4.680A pdb=" N LEU m 263 " --> pdb=" O ASN m 259 " (cutoff:3.500A) removed outlier: 5.256A pdb=" N ILE m 264 " --> pdb=" O PRO m 260 " (cutoff:3.500A) No H-bonds generated for 'chain 'm' and resid 259 through 264' Processing helix chain 'n' and resid 15 through 34 Processing helix chain 'n' and resid 35 through 40 removed outlier: 4.636A pdb=" N PHE n 39 " --> pdb=" O TYR n 35 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N VAL n 40 " --> pdb=" O GLY n 36 " (cutoff:3.500A) No H-bonds generated for 'chain 'n' and resid 35 through 40' Processing helix chain 'n' and resid 88 through 98 removed outlier: 3.583A pdb=" N LEU n 92 " --> pdb=" O ASP n 88 " (cutoff:3.500A) Processing helix chain 'n' and resid 104 through 124 Processing helix chain 'n' and resid 147 through 166 Processing helix chain 'n' and resid 176 through 188 removed outlier: 4.569A pdb=" N ALA n 188 " --> pdb=" O LEU n 184 " (cutoff:3.500A) Processing helix chain 'n' and resid 192 through 202 Processing helix chain 'n' and resid 259 through 264 removed outlier: 4.680A pdb=" N LEU n 263 " --> pdb=" O ASN n 259 " (cutoff:3.500A) removed outlier: 5.255A pdb=" N ILE n 264 " --> pdb=" O PRO n 260 " (cutoff:3.500A) No H-bonds generated for 'chain 'n' and resid 259 through 264' Processing helix chain 'o' and resid 15 through 34 Processing helix chain 'o' and resid 35 through 40 removed outlier: 4.635A pdb=" N PHE o 39 " --> pdb=" O TYR o 35 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N VAL o 40 " --> pdb=" O GLY o 36 " (cutoff:3.500A) No H-bonds generated for 'chain 'o' and resid 35 through 40' Processing helix chain 'o' and resid 88 through 98 removed outlier: 3.582A pdb=" N LEU o 92 " --> pdb=" O ASP o 88 " (cutoff:3.500A) Processing helix chain 'o' and resid 104 through 124 Processing helix chain 'o' and resid 147 through 166 Processing helix chain 'o' and resid 176 through 188 removed outlier: 4.569A pdb=" N ALA o 188 " --> pdb=" O LEU o 184 " (cutoff:3.500A) Processing helix chain 'o' and resid 192 through 202 Processing helix chain 'o' and resid 259 through 264 removed outlier: 4.680A pdb=" N LEU o 263 " --> pdb=" O ASN o 259 " (cutoff:3.500A) removed outlier: 5.256A pdb=" N ILE o 264 " --> pdb=" O PRO o 260 " (cutoff:3.500A) No H-bonds generated for 'chain 'o' and resid 259 through 264' Processing helix chain 'p' and resid 15 through 34 Processing helix chain 'p' and resid 35 through 40 removed outlier: 4.635A pdb=" N PHE p 39 " --> pdb=" O TYR p 35 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N VAL p 40 " --> pdb=" O GLY p 36 " (cutoff:3.500A) No H-bonds generated for 'chain 'p' and resid 35 through 40' Processing helix chain 'p' and resid 88 through 98 removed outlier: 3.582A pdb=" N LEU p 92 " --> pdb=" O ASP p 88 " (cutoff:3.500A) Processing helix chain 'p' and resid 104 through 124 Processing helix chain 'p' and resid 147 through 166 Processing helix chain 'p' and resid 176 through 188 removed outlier: 4.569A pdb=" N ALA p 188 " --> pdb=" O LEU p 184 " (cutoff:3.500A) Processing helix chain 'p' and resid 192 through 202 Processing helix chain 'p' and resid 259 through 264 removed outlier: 4.680A pdb=" N LEU p 263 " --> pdb=" O ASN p 259 " (cutoff:3.500A) removed outlier: 5.256A pdb=" N ILE p 264 " --> pdb=" O PRO p 260 " (cutoff:3.500A) No H-bonds generated for 'chain 'p' and resid 259 through 264' Processing helix chain 'q' and resid 15 through 34 Processing helix chain 'q' and resid 35 through 40 removed outlier: 4.636A pdb=" N PHE q 39 " --> pdb=" O TYR q 35 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N VAL q 40 " --> pdb=" O GLY q 36 " (cutoff:3.500A) No H-bonds generated for 'chain 'q' and resid 35 through 40' Processing helix chain 'q' and resid 88 through 98 removed outlier: 3.583A pdb=" N LEU q 92 " --> pdb=" O ASP q 88 " (cutoff:3.500A) Processing helix chain 'q' and resid 104 through 124 Processing helix chain 'q' and resid 147 through 166 Processing helix chain 'q' and resid 176 through 188 removed outlier: 4.569A pdb=" N ALA q 188 " --> pdb=" O LEU q 184 " (cutoff:3.500A) Processing helix chain 'q' and resid 192 through 202 Processing helix chain 'q' and resid 259 through 264 removed outlier: 4.680A pdb=" N LEU q 263 " --> pdb=" O ASN q 259 " (cutoff:3.500A) removed outlier: 5.255A pdb=" N ILE q 264 " --> pdb=" O PRO q 260 " (cutoff:3.500A) No H-bonds generated for 'chain 'q' and resid 259 through 264' Processing helix chain 'r' and resid 15 through 34 Processing helix chain 'r' and resid 35 through 40 removed outlier: 4.636A pdb=" N PHE r 39 " --> pdb=" O TYR r 35 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N VAL r 40 " --> pdb=" O GLY r 36 " (cutoff:3.500A) No H-bonds generated for 'chain 'r' and resid 35 through 40' Processing helix chain 'r' and resid 88 through 98 removed outlier: 3.581A pdb=" N LEU r 92 " --> pdb=" O ASP r 88 " (cutoff:3.500A) Processing helix chain 'r' and resid 104 through 124 Processing helix chain 'r' and resid 147 through 166 Processing helix chain 'r' and resid 176 through 188 removed outlier: 4.569A pdb=" N ALA r 188 " --> pdb=" O LEU r 184 " (cutoff:3.500A) Processing helix chain 'r' and resid 192 through 202 Processing helix chain 'r' and resid 259 through 264 removed outlier: 4.680A pdb=" N LEU r 263 " --> pdb=" O ASN r 259 " (cutoff:3.500A) removed outlier: 5.256A pdb=" N ILE r 264 " --> pdb=" O PRO r 260 " (cutoff:3.500A) No H-bonds generated for 'chain 'r' and resid 259 through 264' Processing helix chain 's' and resid 15 through 34 Processing helix chain 's' and resid 35 through 40 removed outlier: 4.635A pdb=" N PHE s 39 " --> pdb=" O TYR s 35 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N VAL s 40 " --> pdb=" O GLY s 36 " (cutoff:3.500A) No H-bonds generated for 'chain 's' and resid 35 through 40' Processing helix chain 's' and resid 88 through 98 removed outlier: 3.582A pdb=" N LEU s 92 " --> pdb=" O ASP s 88 " (cutoff:3.500A) Processing helix chain 's' and resid 104 through 124 Processing helix chain 's' and resid 147 through 166 Processing helix chain 's' and resid 176 through 188 removed outlier: 4.569A pdb=" N ALA s 188 " --> pdb=" O LEU s 184 " (cutoff:3.500A) Processing helix chain 's' and resid 192 through 202 Processing helix chain 's' and resid 259 through 264 removed outlier: 4.680A pdb=" N LEU s 263 " --> pdb=" O ASN s 259 " (cutoff:3.500A) removed outlier: 5.256A pdb=" N ILE s 264 " --> pdb=" O PRO s 260 " (cutoff:3.500A) No H-bonds generated for 'chain 's' and resid 259 through 264' Processing helix chain 't' and resid 15 through 34 Processing helix chain 't' and resid 35 through 40 removed outlier: 4.635A pdb=" N PHE t 39 " --> pdb=" O TYR t 35 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N VAL t 40 " --> pdb=" O GLY t 36 " (cutoff:3.500A) No H-bonds generated for 'chain 't' and resid 35 through 40' Processing helix chain 't' and resid 88 through 98 removed outlier: 3.582A pdb=" N LEU t 92 " --> pdb=" O ASP t 88 " (cutoff:3.500A) Processing helix chain 't' and resid 104 through 124 Processing helix chain 't' and resid 147 through 166 Processing helix chain 't' and resid 176 through 188 removed outlier: 4.569A pdb=" N ALA t 188 " --> pdb=" O LEU t 184 " (cutoff:3.500A) Processing helix chain 't' and resid 192 through 202 Processing helix chain 't' and resid 259 through 264 removed outlier: 4.680A pdb=" N LEU t 263 " --> pdb=" O ASN t 259 " (cutoff:3.500A) removed outlier: 5.256A pdb=" N ILE t 264 " --> pdb=" O PRO t 260 " (cutoff:3.500A) No H-bonds generated for 'chain 't' and resid 259 through 264' Processing helix chain 'u' and resid 15 through 34 Processing helix chain 'u' and resid 35 through 40 removed outlier: 4.636A pdb=" N PHE u 39 " --> pdb=" O TYR u 35 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N VAL u 40 " --> pdb=" O GLY u 36 " (cutoff:3.500A) No H-bonds generated for 'chain 'u' and resid 35 through 40' Processing helix chain 'u' and resid 88 through 98 removed outlier: 3.583A pdb=" N LEU u 92 " --> pdb=" O ASP u 88 " (cutoff:3.500A) Processing helix chain 'u' and resid 104 through 124 Processing helix chain 'u' and resid 147 through 166 Processing helix chain 'u' and resid 176 through 188 removed outlier: 4.569A pdb=" N ALA u 188 " --> pdb=" O LEU u 184 " (cutoff:3.500A) Processing helix chain 'u' and resid 192 through 202 Processing helix chain 'u' and resid 259 through 264 removed outlier: 4.680A pdb=" N LEU u 263 " --> pdb=" O ASN u 259 " (cutoff:3.500A) removed outlier: 5.255A pdb=" N ILE u 264 " --> pdb=" O PRO u 260 " (cutoff:3.500A) No H-bonds generated for 'chain 'u' and resid 259 through 264' Processing helix chain 'v' and resid 15 through 34 Processing helix chain 'v' and resid 35 through 40 removed outlier: 4.636A pdb=" N PHE v 39 " --> pdb=" O TYR v 35 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N VAL v 40 " --> pdb=" O GLY v 36 " (cutoff:3.500A) No H-bonds generated for 'chain 'v' and resid 35 through 40' Processing helix chain 'v' and resid 88 through 98 removed outlier: 3.581A pdb=" N LEU v 92 " --> pdb=" O ASP v 88 " (cutoff:3.500A) Processing helix chain 'v' and resid 104 through 124 Processing helix chain 'v' and resid 147 through 166 Processing helix chain 'v' and resid 176 through 188 removed outlier: 4.569A pdb=" N ALA v 188 " --> pdb=" O LEU v 184 " (cutoff:3.500A) Processing helix chain 'v' and resid 192 through 202 Processing helix chain 'v' and resid 259 through 264 removed outlier: 4.680A pdb=" N LEU v 263 " --> pdb=" O ASN v 259 " (cutoff:3.500A) removed outlier: 5.256A pdb=" N ILE v 264 " --> pdb=" O PRO v 260 " (cutoff:3.500A) No H-bonds generated for 'chain 'v' and resid 259 through 264' Processing helix chain 'w' and resid 15 through 34 Processing helix chain 'w' and resid 35 through 40 removed outlier: 4.635A pdb=" N PHE w 39 " --> pdb=" O TYR w 35 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N VAL w 40 " --> pdb=" O GLY w 36 " (cutoff:3.500A) No H-bonds generated for 'chain 'w' and resid 35 through 40' Processing helix chain 'w' and resid 88 through 98 removed outlier: 3.582A pdb=" N LEU w 92 " --> pdb=" O ASP w 88 " (cutoff:3.500A) Processing helix chain 'w' and resid 104 through 124 Processing helix chain 'w' and resid 147 through 166 Processing helix chain 'w' and resid 176 through 188 removed outlier: 4.569A pdb=" N ALA w 188 " --> pdb=" O LEU w 184 " (cutoff:3.500A) Processing helix chain 'w' and resid 192 through 202 Processing helix chain 'w' and resid 259 through 264 removed outlier: 4.680A pdb=" N LEU w 263 " --> pdb=" O ASN w 259 " (cutoff:3.500A) removed outlier: 5.256A pdb=" N ILE w 264 " --> pdb=" O PRO w 260 " (cutoff:3.500A) No H-bonds generated for 'chain 'w' and resid 259 through 264' Processing helix chain 'x' and resid 15 through 34 Processing helix chain 'x' and resid 35 through 40 removed outlier: 4.635A pdb=" N PHE x 39 " --> pdb=" O TYR x 35 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N VAL x 40 " --> pdb=" O GLY x 36 " (cutoff:3.500A) No H-bonds generated for 'chain 'x' and resid 35 through 40' Processing helix chain 'x' and resid 88 through 98 removed outlier: 3.582A pdb=" N LEU x 92 " --> pdb=" O ASP x 88 " (cutoff:3.500A) Processing helix chain 'x' and resid 104 through 124 Processing helix chain 'x' and resid 147 through 166 Processing helix chain 'x' and resid 176 through 188 removed outlier: 4.569A pdb=" N ALA x 188 " --> pdb=" O LEU x 184 " (cutoff:3.500A) Processing helix chain 'x' and resid 192 through 202 Processing helix chain 'x' and resid 259 through 264 removed outlier: 4.680A pdb=" N LEU x 263 " --> pdb=" O ASN x 259 " (cutoff:3.500A) removed outlier: 5.256A pdb=" N ILE x 264 " --> pdb=" O PRO x 260 " (cutoff:3.500A) No H-bonds generated for 'chain 'x' and resid 259 through 264' Processing sheet with id= 1, first strand: chain 'A' and resid 51 through 55 removed outlier: 7.342A pdb=" N ALA A 51 " --> pdb=" O LEU A 78 " (cutoff:3.500A) removed outlier: 6.810A pdb=" N LYS A 74 " --> pdb=" O LEU A 55 " (cutoff:3.500A) removed outlier: 4.486A pdb=" N GLU A 57 " --> pdb=" O LYS A 74 " (cutoff:3.500A) Processing sheet with id= 2, first strand: chain 'A' and resid 204 through 208 removed outlier: 3.535A pdb=" N LYS A 205 " --> pdb=" O TYR A 171 " (cutoff:3.500A) Processing sheet with id= 3, first strand: chain 'A' and resid 224 through 230 removed outlier: 7.631A pdb=" N ASP A 224 " --> pdb=" O VAL A 258 " (cutoff:3.500A) removed outlier: 6.340A pdb=" N THR A 252 " --> pdb=" O GLY A 230 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N ALA A 244 " --> pdb=" O GLU A 241 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N ASP A 239 " --> pdb=" O ARG A 246 " (cutoff:3.500A) Processing sheet with id= 4, first strand: chain 'A' and resid 78 through 87 Processing sheet with id= 5, first strand: chain 'B' and resid 51 through 55 removed outlier: 7.342A pdb=" N ALA B 51 " --> pdb=" O LEU B 78 " (cutoff:3.500A) removed outlier: 6.810A pdb=" N LYS B 74 " --> pdb=" O LEU B 55 " (cutoff:3.500A) removed outlier: 4.487A pdb=" N GLU B 57 " --> pdb=" O LYS B 74 " (cutoff:3.500A) Processing sheet with id= 6, first strand: chain 'B' and resid 204 through 208 removed outlier: 3.535A pdb=" N LYS B 205 " --> pdb=" O TYR B 171 " (cutoff:3.500A) Processing sheet with id= 7, first strand: chain 'B' and resid 224 through 230 removed outlier: 7.631A pdb=" N ASP B 224 " --> pdb=" O VAL B 258 " (cutoff:3.500A) removed outlier: 6.340A pdb=" N THR B 252 " --> pdb=" O GLY B 230 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N ALA B 244 " --> pdb=" O GLU B 241 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N ASP B 239 " --> pdb=" O ARG B 246 " (cutoff:3.500A) Processing sheet with id= 8, first strand: chain 'B' and resid 78 through 87 Processing sheet with id= 9, first strand: chain 'C' and resid 51 through 55 removed outlier: 7.343A pdb=" N ALA C 51 " --> pdb=" O LEU C 78 " (cutoff:3.500A) removed outlier: 6.810A pdb=" N LYS C 74 " --> pdb=" O LEU C 55 " (cutoff:3.500A) removed outlier: 4.487A pdb=" N GLU C 57 " --> pdb=" O LYS C 74 " (cutoff:3.500A) Processing sheet with id= 10, first strand: chain 'C' and resid 204 through 208 removed outlier: 3.535A pdb=" N LYS C 205 " --> pdb=" O TYR C 171 " (cutoff:3.500A) Processing sheet with id= 11, first strand: chain 'C' and resid 224 through 230 removed outlier: 7.631A pdb=" N ASP C 224 " --> pdb=" O VAL C 258 " (cutoff:3.500A) removed outlier: 6.340A pdb=" N THR C 252 " --> pdb=" O GLY C 230 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N ALA C 244 " --> pdb=" O GLU C 241 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N ASP C 239 " --> pdb=" O ARG C 246 " (cutoff:3.500A) Processing sheet with id= 12, first strand: chain 'C' and resid 78 through 87 Processing sheet with id= 13, first strand: chain 'D' and resid 51 through 55 removed outlier: 7.342A pdb=" N ALA D 51 " --> pdb=" O LEU D 78 " (cutoff:3.500A) removed outlier: 6.809A pdb=" N LYS D 74 " --> pdb=" O LEU D 55 " (cutoff:3.500A) removed outlier: 4.487A pdb=" N GLU D 57 " --> pdb=" O LYS D 74 " (cutoff:3.500A) Processing sheet with id= 14, first strand: chain 'D' and resid 204 through 208 removed outlier: 3.534A pdb=" N LYS D 205 " --> pdb=" O TYR D 171 " (cutoff:3.500A) Processing sheet with id= 15, first strand: chain 'D' and resid 224 through 230 removed outlier: 7.630A pdb=" N ASP D 224 " --> pdb=" O VAL D 258 " (cutoff:3.500A) removed outlier: 6.340A pdb=" N THR D 252 " --> pdb=" O GLY D 230 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N ALA D 244 " --> pdb=" O GLU D 241 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N ASP D 239 " --> pdb=" O ARG D 246 " (cutoff:3.500A) Processing sheet with id= 16, first strand: chain 'D' and resid 78 through 87 Processing sheet with id= 17, first strand: chain 'E' and resid 51 through 55 removed outlier: 7.343A pdb=" N ALA E 51 " --> pdb=" O LEU E 78 " (cutoff:3.500A) removed outlier: 6.809A pdb=" N LYS E 74 " --> pdb=" O LEU E 55 " (cutoff:3.500A) removed outlier: 4.487A pdb=" N GLU E 57 " --> pdb=" O LYS E 74 " (cutoff:3.500A) Processing sheet with id= 18, first strand: chain 'E' and resid 204 through 208 removed outlier: 3.535A pdb=" N LYS E 205 " --> pdb=" O TYR E 171 " (cutoff:3.500A) Processing sheet with id= 19, first strand: chain 'E' and resid 224 through 230 removed outlier: 7.631A pdb=" N ASP E 224 " --> pdb=" O VAL E 258 " (cutoff:3.500A) removed outlier: 6.340A pdb=" N THR E 252 " --> pdb=" O GLY E 230 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N ALA E 244 " --> pdb=" O GLU E 241 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N ASP E 239 " --> pdb=" O ARG E 246 " (cutoff:3.500A) Processing sheet with id= 20, first strand: chain 'E' and resid 78 through 87 Processing sheet with id= 21, first strand: chain 'F' and resid 51 through 55 removed outlier: 7.342A pdb=" N ALA F 51 " --> pdb=" O LEU F 78 " (cutoff:3.500A) removed outlier: 6.810A pdb=" N LYS F 74 " --> pdb=" O LEU F 55 " (cutoff:3.500A) removed outlier: 4.487A pdb=" N GLU F 57 " --> pdb=" O LYS F 74 " (cutoff:3.500A) Processing sheet with id= 22, first strand: chain 'F' and resid 204 through 208 removed outlier: 3.535A pdb=" N LYS F 205 " --> pdb=" O TYR F 171 " (cutoff:3.500A) Processing sheet with id= 23, first strand: chain 'F' and resid 224 through 230 removed outlier: 7.631A pdb=" N ASP F 224 " --> pdb=" O VAL F 258 " (cutoff:3.500A) removed outlier: 6.340A pdb=" N THR F 252 " --> pdb=" O GLY F 230 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N ALA F 244 " --> pdb=" O GLU F 241 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N ASP F 239 " --> pdb=" O ARG F 246 " (cutoff:3.500A) Processing sheet with id= 24, first strand: chain 'F' and resid 78 through 87 Processing sheet with id= 25, first strand: chain 'G' and resid 51 through 55 removed outlier: 7.343A pdb=" N ALA G 51 " --> pdb=" O LEU G 78 " (cutoff:3.500A) removed outlier: 6.810A pdb=" N LYS G 74 " --> pdb=" O LEU G 55 " (cutoff:3.500A) removed outlier: 4.487A pdb=" N GLU G 57 " --> pdb=" O LYS G 74 " (cutoff:3.500A) Processing sheet with id= 26, first strand: chain 'G' and resid 204 through 208 removed outlier: 3.535A pdb=" N LYS G 205 " --> pdb=" O TYR G 171 " (cutoff:3.500A) Processing sheet with id= 27, first strand: chain 'G' and resid 224 through 230 removed outlier: 7.631A pdb=" N ASP G 224 " --> pdb=" O VAL G 258 " (cutoff:3.500A) removed outlier: 6.340A pdb=" N THR G 252 " --> pdb=" O GLY G 230 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N ALA G 244 " --> pdb=" O GLU G 241 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N ASP G 239 " --> pdb=" O ARG G 246 " (cutoff:3.500A) Processing sheet with id= 28, first strand: chain 'G' and resid 78 through 87 Processing sheet with id= 29, first strand: chain 'H' and resid 51 through 55 removed outlier: 7.342A pdb=" N ALA H 51 " --> pdb=" O LEU H 78 " (cutoff:3.500A) removed outlier: 6.809A pdb=" N LYS H 74 " --> pdb=" O LEU H 55 " (cutoff:3.500A) removed outlier: 4.487A pdb=" N GLU H 57 " --> pdb=" O LYS H 74 " (cutoff:3.500A) Processing sheet with id= 30, first strand: chain 'H' and resid 204 through 208 removed outlier: 3.534A pdb=" N LYS H 205 " --> pdb=" O TYR H 171 " (cutoff:3.500A) Processing sheet with id= 31, first strand: chain 'H' and resid 224 through 230 removed outlier: 7.631A pdb=" N ASP H 224 " --> pdb=" O VAL H 258 " (cutoff:3.500A) removed outlier: 6.340A pdb=" N THR H 252 " --> pdb=" O GLY H 230 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N ALA H 244 " --> pdb=" O GLU H 241 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N ASP H 239 " --> pdb=" O ARG H 246 " (cutoff:3.500A) Processing sheet with id= 32, first strand: chain 'H' and resid 78 through 87 Processing sheet with id= 33, first strand: chain 'I' and resid 51 through 55 removed outlier: 7.343A pdb=" N ALA I 51 " --> pdb=" O LEU I 78 " (cutoff:3.500A) removed outlier: 6.809A pdb=" N LYS I 74 " --> pdb=" O LEU I 55 " (cutoff:3.500A) removed outlier: 4.487A pdb=" N GLU I 57 " --> pdb=" O LYS I 74 " (cutoff:3.500A) Processing sheet with id= 34, first strand: chain 'I' and resid 204 through 208 removed outlier: 3.535A pdb=" N LYS I 205 " --> pdb=" O TYR I 171 " (cutoff:3.500A) Processing sheet with id= 35, first strand: chain 'I' and resid 224 through 230 removed outlier: 7.631A pdb=" N ASP I 224 " --> pdb=" O VAL I 258 " (cutoff:3.500A) removed outlier: 6.340A pdb=" N THR I 252 " --> pdb=" O GLY I 230 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N ALA I 244 " --> pdb=" O GLU I 241 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N ASP I 239 " --> pdb=" O ARG I 246 " (cutoff:3.500A) Processing sheet with id= 36, first strand: chain 'I' and resid 78 through 87 Processing sheet with id= 37, first strand: chain 'J' and resid 51 through 55 removed outlier: 7.342A pdb=" N ALA J 51 " --> pdb=" O LEU J 78 " (cutoff:3.500A) removed outlier: 6.810A pdb=" N LYS J 74 " --> pdb=" O LEU J 55 " (cutoff:3.500A) removed outlier: 4.486A pdb=" N GLU J 57 " --> pdb=" O LYS J 74 " (cutoff:3.500A) Processing sheet with id= 38, first strand: chain 'J' and resid 204 through 208 removed outlier: 3.535A pdb=" N LYS J 205 " --> pdb=" O TYR J 171 " (cutoff:3.500A) Processing sheet with id= 39, first strand: chain 'J' and resid 224 through 230 removed outlier: 7.631A pdb=" N ASP J 224 " --> pdb=" O VAL J 258 " (cutoff:3.500A) removed outlier: 6.340A pdb=" N THR J 252 " --> pdb=" O GLY J 230 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N ALA J 244 " --> pdb=" O GLU J 241 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N ASP J 239 " --> pdb=" O ARG J 246 " (cutoff:3.500A) Processing sheet with id= 40, first strand: chain 'J' and resid 78 through 87 Processing sheet with id= 41, first strand: chain 'K' and resid 51 through 55 removed outlier: 7.343A pdb=" N ALA K 51 " --> pdb=" O LEU K 78 " (cutoff:3.500A) removed outlier: 6.810A pdb=" N LYS K 74 " --> pdb=" O LEU K 55 " (cutoff:3.500A) removed outlier: 4.487A pdb=" N GLU K 57 " --> pdb=" O LYS K 74 " (cutoff:3.500A) Processing sheet with id= 42, first strand: chain 'K' and resid 204 through 208 removed outlier: 3.535A pdb=" N LYS K 205 " --> pdb=" O TYR K 171 " (cutoff:3.500A) Processing sheet with id= 43, first strand: chain 'K' and resid 224 through 230 removed outlier: 7.631A pdb=" N ASP K 224 " --> pdb=" O VAL K 258 " (cutoff:3.500A) removed outlier: 6.340A pdb=" N THR K 252 " --> pdb=" O GLY K 230 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N ALA K 244 " --> pdb=" O GLU K 241 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N ASP K 239 " --> pdb=" O ARG K 246 " (cutoff:3.500A) Processing sheet with id= 44, first strand: chain 'K' and resid 78 through 87 Processing sheet with id= 45, first strand: chain 'L' and resid 51 through 55 removed outlier: 7.342A pdb=" N ALA L 51 " --> pdb=" O LEU L 78 " (cutoff:3.500A) removed outlier: 6.809A pdb=" N LYS L 74 " --> pdb=" O LEU L 55 " (cutoff:3.500A) removed outlier: 4.487A pdb=" N GLU L 57 " --> pdb=" O LYS L 74 " (cutoff:3.500A) Processing sheet with id= 46, first strand: chain 'L' and resid 204 through 208 removed outlier: 3.534A pdb=" N LYS L 205 " --> pdb=" O TYR L 171 " (cutoff:3.500A) Processing sheet with id= 47, first strand: chain 'L' and resid 224 through 230 removed outlier: 7.631A pdb=" N ASP L 224 " --> pdb=" O VAL L 258 " (cutoff:3.500A) removed outlier: 6.340A pdb=" N THR L 252 " --> pdb=" O GLY L 230 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N ALA L 244 " --> pdb=" O GLU L 241 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N ASP L 239 " --> pdb=" O ARG L 246 " (cutoff:3.500A) Processing sheet with id= 48, first strand: chain 'L' and resid 78 through 87 Processing sheet with id= 49, first strand: chain 'M' and resid 51 through 55 removed outlier: 7.343A pdb=" N ALA M 51 " --> pdb=" O LEU M 78 " (cutoff:3.500A) removed outlier: 6.809A pdb=" N LYS M 74 " --> pdb=" O LEU M 55 " (cutoff:3.500A) removed outlier: 4.487A pdb=" N GLU M 57 " --> pdb=" O LYS M 74 " (cutoff:3.500A) Processing sheet with id= 50, first strand: chain 'M' and resid 204 through 208 removed outlier: 3.535A pdb=" N LYS M 205 " --> pdb=" O TYR M 171 " (cutoff:3.500A) Processing sheet with id= 51, first strand: chain 'M' and resid 224 through 230 removed outlier: 7.631A pdb=" N ASP M 224 " --> pdb=" O VAL M 258 " (cutoff:3.500A) removed outlier: 6.340A pdb=" N THR M 252 " --> pdb=" O GLY M 230 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N ALA M 244 " --> pdb=" O GLU M 241 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N ASP M 239 " --> pdb=" O ARG M 246 " (cutoff:3.500A) Processing sheet with id= 52, first strand: chain 'M' and resid 78 through 87 Processing sheet with id= 53, first strand: chain 'N' and resid 51 through 55 removed outlier: 7.342A pdb=" N ALA N 51 " --> pdb=" O LEU N 78 " (cutoff:3.500A) removed outlier: 6.810A pdb=" N LYS N 74 " --> pdb=" O LEU N 55 " (cutoff:3.500A) removed outlier: 4.486A pdb=" N GLU N 57 " --> pdb=" O LYS N 74 " (cutoff:3.500A) Processing sheet with id= 54, first strand: chain 'N' and resid 204 through 208 removed outlier: 3.535A pdb=" N LYS N 205 " --> pdb=" O TYR N 171 " (cutoff:3.500A) Processing sheet with id= 55, first strand: chain 'N' and resid 224 through 230 removed outlier: 7.631A pdb=" N ASP N 224 " --> pdb=" O VAL N 258 " (cutoff:3.500A) removed outlier: 6.340A pdb=" N THR N 252 " --> pdb=" O GLY N 230 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N ALA N 244 " --> pdb=" O GLU N 241 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N ASP N 239 " --> pdb=" O ARG N 246 " (cutoff:3.500A) Processing sheet with id= 56, first strand: chain 'N' and resid 78 through 87 Processing sheet with id= 57, first strand: chain 'O' and resid 51 through 55 removed outlier: 7.342A pdb=" N ALA O 51 " --> pdb=" O LEU O 78 " (cutoff:3.500A) removed outlier: 6.810A pdb=" N LYS O 74 " --> pdb=" O LEU O 55 " (cutoff:3.500A) removed outlier: 4.487A pdb=" N GLU O 57 " --> pdb=" O LYS O 74 " (cutoff:3.500A) Processing sheet with id= 58, first strand: chain 'O' and resid 204 through 208 removed outlier: 3.535A pdb=" N LYS O 205 " --> pdb=" O TYR O 171 " (cutoff:3.500A) Processing sheet with id= 59, first strand: chain 'O' and resid 224 through 230 removed outlier: 7.631A pdb=" N ASP O 224 " --> pdb=" O VAL O 258 " (cutoff:3.500A) removed outlier: 6.340A pdb=" N THR O 252 " --> pdb=" O GLY O 230 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N ALA O 244 " --> pdb=" O GLU O 241 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N ASP O 239 " --> pdb=" O ARG O 246 " (cutoff:3.500A) Processing sheet with id= 60, first strand: chain 'O' and resid 78 through 87 Processing sheet with id= 61, first strand: chain 'P' and resid 51 through 55 removed outlier: 7.342A pdb=" N ALA P 51 " --> pdb=" O LEU P 78 " (cutoff:3.500A) removed outlier: 6.809A pdb=" N LYS P 74 " --> pdb=" O LEU P 55 " (cutoff:3.500A) removed outlier: 4.487A pdb=" N GLU P 57 " --> pdb=" O LYS P 74 " (cutoff:3.500A) Processing sheet with id= 62, first strand: chain 'P' and resid 204 through 208 removed outlier: 3.534A pdb=" N LYS P 205 " --> pdb=" O TYR P 171 " (cutoff:3.500A) Processing sheet with id= 63, first strand: chain 'P' and resid 224 through 230 removed outlier: 7.631A pdb=" N ASP P 224 " --> pdb=" O VAL P 258 " (cutoff:3.500A) removed outlier: 6.340A pdb=" N THR P 252 " --> pdb=" O GLY P 230 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N ALA P 244 " --> pdb=" O GLU P 241 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N ASP P 239 " --> pdb=" O ARG P 246 " (cutoff:3.500A) Processing sheet with id= 64, first strand: chain 'P' and resid 78 through 87 Processing sheet with id= 65, first strand: chain 'Q' and resid 51 through 55 removed outlier: 7.343A pdb=" N ALA Q 51 " --> pdb=" O LEU Q 78 " (cutoff:3.500A) removed outlier: 6.809A pdb=" N LYS Q 74 " --> pdb=" O LEU Q 55 " (cutoff:3.500A) removed outlier: 4.487A pdb=" N GLU Q 57 " --> pdb=" O LYS Q 74 " (cutoff:3.500A) Processing sheet with id= 66, first strand: chain 'Q' and resid 204 through 208 removed outlier: 3.535A pdb=" N LYS Q 205 " --> pdb=" O TYR Q 171 " (cutoff:3.500A) Processing sheet with id= 67, first strand: chain 'Q' and resid 224 through 230 removed outlier: 7.631A pdb=" N ASP Q 224 " --> pdb=" O VAL Q 258 " (cutoff:3.500A) removed outlier: 6.340A pdb=" N THR Q 252 " --> pdb=" O GLY Q 230 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N ALA Q 244 " --> pdb=" O GLU Q 241 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N ASP Q 239 " --> pdb=" O ARG Q 246 " (cutoff:3.500A) Processing sheet with id= 68, first strand: chain 'Q' and resid 78 through 87 Processing sheet with id= 69, first strand: chain 'R' and resid 51 through 55 removed outlier: 7.342A pdb=" N ALA R 51 " --> pdb=" O LEU R 78 " (cutoff:3.500A) removed outlier: 6.810A pdb=" N LYS R 74 " --> pdb=" O LEU R 55 " (cutoff:3.500A) removed outlier: 4.486A pdb=" N GLU R 57 " --> pdb=" O LYS R 74 " (cutoff:3.500A) Processing sheet with id= 70, first strand: chain 'R' and resid 204 through 208 removed outlier: 3.535A pdb=" N LYS R 205 " --> pdb=" O TYR R 171 " (cutoff:3.500A) Processing sheet with id= 71, first strand: chain 'R' and resid 224 through 230 removed outlier: 7.631A pdb=" N ASP R 224 " --> pdb=" O VAL R 258 " (cutoff:3.500A) removed outlier: 6.340A pdb=" N THR R 252 " --> pdb=" O GLY R 230 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N ALA R 244 " --> pdb=" O GLU R 241 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N ASP R 239 " --> pdb=" O ARG R 246 " (cutoff:3.500A) Processing sheet with id= 72, first strand: chain 'R' and resid 78 through 87 Processing sheet with id= 73, first strand: chain 'S' and resid 51 through 55 removed outlier: 7.342A pdb=" N ALA S 51 " --> pdb=" O LEU S 78 " (cutoff:3.500A) removed outlier: 6.810A pdb=" N LYS S 74 " --> pdb=" O LEU S 55 " (cutoff:3.500A) removed outlier: 4.487A pdb=" N GLU S 57 " --> pdb=" O LYS S 74 " (cutoff:3.500A) Processing sheet with id= 74, first strand: chain 'S' and resid 204 through 208 removed outlier: 3.535A pdb=" N LYS S 205 " --> pdb=" O TYR S 171 " (cutoff:3.500A) Processing sheet with id= 75, first strand: chain 'S' and resid 224 through 230 removed outlier: 7.631A pdb=" N ASP S 224 " --> pdb=" O VAL S 258 " (cutoff:3.500A) removed outlier: 6.340A pdb=" N THR S 252 " --> pdb=" O GLY S 230 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N ALA S 244 " --> pdb=" O GLU S 241 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N ASP S 239 " --> pdb=" O ARG S 246 " (cutoff:3.500A) Processing sheet with id= 76, first strand: chain 'S' and resid 78 through 87 Processing sheet with id= 77, first strand: chain 'T' and resid 51 through 55 removed outlier: 7.343A pdb=" N ALA T 51 " --> pdb=" O LEU T 78 " (cutoff:3.500A) removed outlier: 6.810A pdb=" N LYS T 74 " --> pdb=" O LEU T 55 " (cutoff:3.500A) removed outlier: 4.487A pdb=" N GLU T 57 " --> pdb=" O LYS T 74 " (cutoff:3.500A) Processing sheet with id= 78, first strand: chain 'T' and resid 204 through 208 removed outlier: 3.535A pdb=" N LYS T 205 " --> pdb=" O TYR T 171 " (cutoff:3.500A) Processing sheet with id= 79, first strand: chain 'T' and resid 224 through 230 removed outlier: 7.631A pdb=" N ASP T 224 " --> pdb=" O VAL T 258 " (cutoff:3.500A) removed outlier: 6.340A pdb=" N THR T 252 " --> pdb=" O GLY T 230 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N ALA T 244 " --> pdb=" O GLU T 241 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N ASP T 239 " --> pdb=" O ARG T 246 " (cutoff:3.500A) Processing sheet with id= 80, first strand: chain 'T' and resid 78 through 87 Processing sheet with id= 81, first strand: chain 'U' and resid 51 through 55 removed outlier: 7.342A pdb=" N ALA U 51 " --> pdb=" O LEU U 78 " (cutoff:3.500A) removed outlier: 6.809A pdb=" N LYS U 74 " --> pdb=" O LEU U 55 " (cutoff:3.500A) removed outlier: 4.487A pdb=" N GLU U 57 " --> pdb=" O LYS U 74 " (cutoff:3.500A) Processing sheet with id= 82, first strand: chain 'U' and resid 204 through 208 removed outlier: 3.534A pdb=" N LYS U 205 " --> pdb=" O TYR U 171 " (cutoff:3.500A) Processing sheet with id= 83, first strand: chain 'U' and resid 224 through 230 removed outlier: 7.631A pdb=" N ASP U 224 " --> pdb=" O VAL U 258 " (cutoff:3.500A) removed outlier: 6.340A pdb=" N THR U 252 " --> pdb=" O GLY U 230 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N ALA U 244 " --> pdb=" O GLU U 241 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N ASP U 239 " --> pdb=" O ARG U 246 " (cutoff:3.500A) Processing sheet with id= 84, first strand: chain 'U' and resid 78 through 87 Processing sheet with id= 85, first strand: chain 'V' and resid 51 through 55 removed outlier: 7.343A pdb=" N ALA V 51 " --> pdb=" O LEU V 78 " (cutoff:3.500A) removed outlier: 6.809A pdb=" N LYS V 74 " --> pdb=" O LEU V 55 " (cutoff:3.500A) removed outlier: 4.487A pdb=" N GLU V 57 " --> pdb=" O LYS V 74 " (cutoff:3.500A) Processing sheet with id= 86, first strand: chain 'V' and resid 204 through 208 removed outlier: 3.535A pdb=" N LYS V 205 " --> pdb=" O TYR V 171 " (cutoff:3.500A) Processing sheet with id= 87, first strand: chain 'V' and resid 224 through 230 removed outlier: 7.631A pdb=" N ASP V 224 " --> pdb=" O VAL V 258 " (cutoff:3.500A) removed outlier: 6.340A pdb=" N THR V 252 " --> pdb=" O GLY V 230 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N ALA V 244 " --> pdb=" O GLU V 241 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N ASP V 239 " --> pdb=" O ARG V 246 " (cutoff:3.500A) Processing sheet with id= 88, first strand: chain 'V' and resid 78 through 87 Processing sheet with id= 89, first strand: chain 'W' and resid 51 through 55 removed outlier: 7.342A pdb=" N ALA W 51 " --> pdb=" O LEU W 78 " (cutoff:3.500A) removed outlier: 6.810A pdb=" N LYS W 74 " --> pdb=" O LEU W 55 " (cutoff:3.500A) removed outlier: 4.486A pdb=" N GLU W 57 " --> pdb=" O LYS W 74 " (cutoff:3.500A) Processing sheet with id= 90, first strand: chain 'W' and resid 204 through 208 removed outlier: 3.535A pdb=" N LYS W 205 " --> pdb=" O TYR W 171 " (cutoff:3.500A) Processing sheet with id= 91, first strand: chain 'W' and resid 224 through 230 removed outlier: 7.631A pdb=" N ASP W 224 " --> pdb=" O VAL W 258 " (cutoff:3.500A) removed outlier: 6.340A pdb=" N THR W 252 " --> pdb=" O GLY W 230 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N ALA W 244 " --> pdb=" O GLU W 241 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N ASP W 239 " --> pdb=" O ARG W 246 " (cutoff:3.500A) Processing sheet with id= 92, first strand: chain 'W' and resid 78 through 87 Processing sheet with id= 93, first strand: chain 'X' and resid 51 through 55 removed outlier: 7.342A pdb=" N ALA X 51 " --> pdb=" O LEU X 78 " (cutoff:3.500A) removed outlier: 6.810A pdb=" N LYS X 74 " --> pdb=" O LEU X 55 " (cutoff:3.500A) removed outlier: 4.487A pdb=" N GLU X 57 " --> pdb=" O LYS X 74 " (cutoff:3.500A) Processing sheet with id= 94, first strand: chain 'X' and resid 204 through 208 removed outlier: 3.535A pdb=" N LYS X 205 " --> pdb=" O TYR X 171 " (cutoff:3.500A) Processing sheet with id= 95, first strand: chain 'X' and resid 224 through 230 removed outlier: 7.631A pdb=" N ASP X 224 " --> pdb=" O VAL X 258 " (cutoff:3.500A) removed outlier: 6.340A pdb=" N THR X 252 " --> pdb=" O GLY X 230 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N ALA X 244 " --> pdb=" O GLU X 241 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N ASP X 239 " --> pdb=" O ARG X 246 " (cutoff:3.500A) Processing sheet with id= 96, first strand: chain 'X' and resid 78 through 87 Processing sheet with id= 97, first strand: chain 'Y' and resid 51 through 55 removed outlier: 7.343A pdb=" N ALA Y 51 " --> pdb=" O LEU Y 78 " (cutoff:3.500A) removed outlier: 6.810A pdb=" N LYS Y 74 " --> pdb=" O LEU Y 55 " (cutoff:3.500A) removed outlier: 4.487A pdb=" N GLU Y 57 " --> pdb=" O LYS Y 74 " (cutoff:3.500A) Processing sheet with id= 98, first strand: chain 'Y' and resid 204 through 208 removed outlier: 3.535A pdb=" N LYS Y 205 " --> pdb=" O TYR Y 171 " (cutoff:3.500A) Processing sheet with id= 99, first strand: chain 'Y' and resid 224 through 230 removed outlier: 7.631A pdb=" N ASP Y 224 " --> pdb=" O VAL Y 258 " (cutoff:3.500A) removed outlier: 6.340A pdb=" N THR Y 252 " --> pdb=" O GLY Y 230 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N ALA Y 244 " --> pdb=" O GLU Y 241 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N ASP Y 239 " --> pdb=" O ARG Y 246 " (cutoff:3.500A) Processing sheet with id=100, first strand: chain 'Y' and resid 78 through 87 Processing sheet with id=101, first strand: chain 'Z' and resid 51 through 55 removed outlier: 7.343A pdb=" N ALA Z 51 " --> pdb=" O LEU Z 78 " (cutoff:3.500A) removed outlier: 6.810A pdb=" N LYS Z 74 " --> pdb=" O LEU Z 55 " (cutoff:3.500A) removed outlier: 4.487A pdb=" N GLU Z 57 " --> pdb=" O LYS Z 74 " (cutoff:3.500A) Processing sheet with id=102, first strand: chain 'Z' and resid 204 through 208 removed outlier: 3.535A pdb=" N LYS Z 205 " --> pdb=" O TYR Z 171 " (cutoff:3.500A) Processing sheet with id=103, first strand: chain 'Z' and resid 224 through 230 removed outlier: 7.631A pdb=" N ASP Z 224 " --> pdb=" O VAL Z 258 " (cutoff:3.500A) removed outlier: 6.340A pdb=" N THR Z 252 " --> pdb=" O GLY Z 230 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N ALA Z 244 " --> pdb=" O GLU Z 241 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N ASP Z 239 " --> pdb=" O ARG Z 246 " (cutoff:3.500A) Processing sheet with id=104, first strand: chain 'Z' and resid 78 through 87 Processing sheet with id=105, first strand: chain '0' and resid 51 through 55 removed outlier: 7.342A pdb=" N ALA 0 51 " --> pdb=" O LEU 0 78 " (cutoff:3.500A) removed outlier: 6.809A pdb=" N LYS 0 74 " --> pdb=" O LEU 0 55 " (cutoff:3.500A) removed outlier: 4.487A pdb=" N GLU 0 57 " --> pdb=" O LYS 0 74 " (cutoff:3.500A) Processing sheet with id=106, first strand: chain '0' and resid 204 through 208 removed outlier: 3.534A pdb=" N LYS 0 205 " --> pdb=" O TYR 0 171 " (cutoff:3.500A) Processing sheet with id=107, first strand: chain '0' and resid 224 through 230 removed outlier: 7.630A pdb=" N ASP 0 224 " --> pdb=" O VAL 0 258 " (cutoff:3.500A) removed outlier: 6.340A pdb=" N THR 0 252 " --> pdb=" O GLY 0 230 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N ALA 0 244 " --> pdb=" O GLU 0 241 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N ASP 0 239 " --> pdb=" O ARG 0 246 " (cutoff:3.500A) Processing sheet with id=108, first strand: chain '0' and resid 78 through 87 Processing sheet with id=109, first strand: chain '1' and resid 51 through 55 removed outlier: 7.343A pdb=" N ALA 1 51 " --> pdb=" O LEU 1 78 " (cutoff:3.500A) removed outlier: 6.809A pdb=" N LYS 1 74 " --> pdb=" O LEU 1 55 " (cutoff:3.500A) removed outlier: 4.487A pdb=" N GLU 1 57 " --> pdb=" O LYS 1 74 " (cutoff:3.500A) Processing sheet with id=110, first strand: chain '1' and resid 204 through 208 removed outlier: 3.535A pdb=" N LYS 1 205 " --> pdb=" O TYR 1 171 " (cutoff:3.500A) Processing sheet with id=111, first strand: chain '1' and resid 224 through 230 removed outlier: 7.631A pdb=" N ASP 1 224 " --> pdb=" O VAL 1 258 " (cutoff:3.500A) removed outlier: 6.340A pdb=" N THR 1 252 " --> pdb=" O GLY 1 230 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N ALA 1 244 " --> pdb=" O GLU 1 241 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N ASP 1 239 " --> pdb=" O ARG 1 246 " (cutoff:3.500A) Processing sheet with id=112, first strand: chain '1' and resid 78 through 87 Processing sheet with id=113, first strand: chain '2' and resid 51 through 55 removed outlier: 7.342A pdb=" N ALA 2 51 " --> pdb=" O LEU 2 78 " (cutoff:3.500A) removed outlier: 6.810A pdb=" N LYS 2 74 " --> pdb=" O LEU 2 55 " (cutoff:3.500A) removed outlier: 4.486A pdb=" N GLU 2 57 " --> pdb=" O LYS 2 74 " (cutoff:3.500A) Processing sheet with id=114, first strand: chain '2' and resid 204 through 208 removed outlier: 3.535A pdb=" N LYS 2 205 " --> pdb=" O TYR 2 171 " (cutoff:3.500A) Processing sheet with id=115, first strand: chain '2' and resid 224 through 230 removed outlier: 7.631A pdb=" N ASP 2 224 " --> pdb=" O VAL 2 258 " (cutoff:3.500A) removed outlier: 6.340A pdb=" N THR 2 252 " --> pdb=" O GLY 2 230 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N ALA 2 244 " --> pdb=" O GLU 2 241 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N ASP 2 239 " --> pdb=" O ARG 2 246 " (cutoff:3.500A) Processing sheet with id=116, first strand: chain '2' and resid 78 through 87 Processing sheet with id=117, first strand: chain '3' and resid 51 through 55 removed outlier: 7.342A pdb=" N ALA 3 51 " --> pdb=" O LEU 3 78 " (cutoff:3.500A) removed outlier: 6.810A pdb=" N LYS 3 74 " --> pdb=" O LEU 3 55 " (cutoff:3.500A) removed outlier: 4.487A pdb=" N GLU 3 57 " --> pdb=" O LYS 3 74 " (cutoff:3.500A) Processing sheet with id=118, first strand: chain '3' and resid 204 through 208 removed outlier: 3.535A pdb=" N LYS 3 205 " --> pdb=" O TYR 3 171 " (cutoff:3.500A) Processing sheet with id=119, first strand: chain '3' and resid 224 through 230 removed outlier: 7.631A pdb=" N ASP 3 224 " --> pdb=" O VAL 3 258 " (cutoff:3.500A) removed outlier: 6.340A pdb=" N THR 3 252 " --> pdb=" O GLY 3 230 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N ALA 3 244 " --> pdb=" O GLU 3 241 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N ASP 3 239 " --> pdb=" O ARG 3 246 " (cutoff:3.500A) Processing sheet with id=120, first strand: chain '3' and resid 78 through 87 Processing sheet with id=121, first strand: chain '4' and resid 51 through 55 removed outlier: 7.342A pdb=" N ALA 4 51 " --> pdb=" O LEU 4 78 " (cutoff:3.500A) removed outlier: 6.810A pdb=" N LYS 4 74 " --> pdb=" O LEU 4 55 " (cutoff:3.500A) removed outlier: 4.487A pdb=" N GLU 4 57 " --> pdb=" O LYS 4 74 " (cutoff:3.500A) Processing sheet with id=122, first strand: chain '4' and resid 204 through 208 removed outlier: 3.535A pdb=" N LYS 4 205 " --> pdb=" O TYR 4 171 " (cutoff:3.500A) Processing sheet with id=123, first strand: chain '4' and resid 224 through 230 removed outlier: 7.631A pdb=" N ASP 4 224 " --> pdb=" O VAL 4 258 " (cutoff:3.500A) removed outlier: 6.340A pdb=" N THR 4 252 " --> pdb=" O GLY 4 230 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N ALA 4 244 " --> pdb=" O GLU 4 241 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N ASP 4 239 " --> pdb=" O ARG 4 246 " (cutoff:3.500A) Processing sheet with id=124, first strand: chain '4' and resid 78 through 87 Processing sheet with id=125, first strand: chain '5' and resid 51 through 55 removed outlier: 7.343A pdb=" N ALA 5 51 " --> pdb=" O LEU 5 78 " (cutoff:3.500A) removed outlier: 6.810A pdb=" N LYS 5 74 " --> pdb=" O LEU 5 55 " (cutoff:3.500A) removed outlier: 4.487A pdb=" N GLU 5 57 " --> pdb=" O LYS 5 74 " (cutoff:3.500A) Processing sheet with id=126, first strand: chain '5' and resid 204 through 208 removed outlier: 3.535A pdb=" N LYS 5 205 " --> pdb=" O TYR 5 171 " (cutoff:3.500A) Processing sheet with id=127, first strand: chain '5' and resid 224 through 230 removed outlier: 7.631A pdb=" N ASP 5 224 " --> pdb=" O VAL 5 258 " (cutoff:3.500A) removed outlier: 6.340A pdb=" N THR 5 252 " --> pdb=" O GLY 5 230 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N ALA 5 244 " --> pdb=" O GLU 5 241 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N ASP 5 239 " --> pdb=" O ARG 5 246 " (cutoff:3.500A) Processing sheet with id=128, first strand: chain '5' and resid 78 through 87 Processing sheet with id=129, first strand: chain '6' and resid 51 through 55 removed outlier: 7.342A pdb=" N ALA 6 51 " --> pdb=" O LEU 6 78 " (cutoff:3.500A) removed outlier: 6.809A pdb=" N LYS 6 74 " --> pdb=" O LEU 6 55 " (cutoff:3.500A) removed outlier: 4.487A pdb=" N GLU 6 57 " --> pdb=" O LYS 6 74 " (cutoff:3.500A) Processing sheet with id=130, first strand: chain '6' and resid 204 through 208 removed outlier: 3.534A pdb=" N LYS 6 205 " --> pdb=" O TYR 6 171 " (cutoff:3.500A) Processing sheet with id=131, first strand: chain '6' and resid 224 through 230 removed outlier: 7.630A pdb=" N ASP 6 224 " --> pdb=" O VAL 6 258 " (cutoff:3.500A) removed outlier: 6.340A pdb=" N THR 6 252 " --> pdb=" O GLY 6 230 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N ALA 6 244 " --> pdb=" O GLU 6 241 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N ASP 6 239 " --> pdb=" O ARG 6 246 " (cutoff:3.500A) Processing sheet with id=132, first strand: chain '6' and resid 78 through 87 Processing sheet with id=133, first strand: chain '7' and resid 51 through 55 removed outlier: 7.343A pdb=" N ALA 7 51 " --> pdb=" O LEU 7 78 " (cutoff:3.500A) removed outlier: 6.809A pdb=" N LYS 7 74 " --> pdb=" O LEU 7 55 " (cutoff:3.500A) removed outlier: 4.487A pdb=" N GLU 7 57 " --> pdb=" O LYS 7 74 " (cutoff:3.500A) Processing sheet with id=134, first strand: chain '7' and resid 204 through 208 removed outlier: 3.535A pdb=" N LYS 7 205 " --> pdb=" O TYR 7 171 " (cutoff:3.500A) Processing sheet with id=135, first strand: chain '7' and resid 224 through 230 removed outlier: 7.631A pdb=" N ASP 7 224 " --> pdb=" O VAL 7 258 " (cutoff:3.500A) removed outlier: 6.340A pdb=" N THR 7 252 " --> pdb=" O GLY 7 230 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N ALA 7 244 " --> pdb=" O GLU 7 241 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N ASP 7 239 " --> pdb=" O ARG 7 246 " (cutoff:3.500A) Processing sheet with id=136, first strand: chain '7' and resid 78 through 87 Processing sheet with id=137, first strand: chain '8' and resid 51 through 55 removed outlier: 7.342A pdb=" N ALA 8 51 " --> pdb=" O LEU 8 78 " (cutoff:3.500A) removed outlier: 6.810A pdb=" N LYS 8 74 " --> pdb=" O LEU 8 55 " (cutoff:3.500A) removed outlier: 4.486A pdb=" N GLU 8 57 " --> pdb=" O LYS 8 74 " (cutoff:3.500A) Processing sheet with id=138, first strand: chain '8' and resid 204 through 208 removed outlier: 3.535A pdb=" N LYS 8 205 " --> pdb=" O TYR 8 171 " (cutoff:3.500A) Processing sheet with id=139, first strand: chain '8' and resid 224 through 230 removed outlier: 7.631A pdb=" N ASP 8 224 " --> pdb=" O VAL 8 258 " (cutoff:3.500A) removed outlier: 6.340A pdb=" N THR 8 252 " --> pdb=" O GLY 8 230 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N ALA 8 244 " --> pdb=" O GLU 8 241 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N ASP 8 239 " --> pdb=" O ARG 8 246 " (cutoff:3.500A) Processing sheet with id=140, first strand: chain '8' and resid 78 through 87 Processing sheet with id=141, first strand: chain '9' and resid 51 through 55 removed outlier: 7.342A pdb=" N ALA 9 51 " --> pdb=" O LEU 9 78 " (cutoff:3.500A) removed outlier: 6.810A pdb=" N LYS 9 74 " --> pdb=" O LEU 9 55 " (cutoff:3.500A) removed outlier: 4.486A pdb=" N GLU 9 57 " --> pdb=" O LYS 9 74 " (cutoff:3.500A) Processing sheet with id=142, first strand: chain '9' and resid 204 through 208 removed outlier: 3.535A pdb=" N LYS 9 205 " --> pdb=" O TYR 9 171 " (cutoff:3.500A) Processing sheet with id=143, first strand: chain '9' and resid 224 through 230 removed outlier: 7.631A pdb=" N ASP 9 224 " --> pdb=" O VAL 9 258 " (cutoff:3.500A) removed outlier: 6.340A pdb=" N THR 9 252 " --> pdb=" O GLY 9 230 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N ALA 9 244 " --> pdb=" O GLU 9 241 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N ASP 9 239 " --> pdb=" O ARG 9 246 " (cutoff:3.500A) Processing sheet with id=144, first strand: chain '9' and resid 78 through 87 Processing sheet with id=145, first strand: chain 'a' and resid 51 through 55 removed outlier: 7.342A pdb=" N ALA a 51 " --> pdb=" O LEU a 78 " (cutoff:3.500A) removed outlier: 6.810A pdb=" N LYS a 74 " --> pdb=" O LEU a 55 " (cutoff:3.500A) removed outlier: 4.487A pdb=" N GLU a 57 " --> pdb=" O LYS a 74 " (cutoff:3.500A) Processing sheet with id=146, first strand: chain 'a' and resid 204 through 208 removed outlier: 3.535A pdb=" N LYS a 205 " --> pdb=" O TYR a 171 " (cutoff:3.500A) Processing sheet with id=147, first strand: chain 'a' and resid 224 through 230 removed outlier: 7.631A pdb=" N ASP a 224 " --> pdb=" O VAL a 258 " (cutoff:3.500A) removed outlier: 6.340A pdb=" N THR a 252 " --> pdb=" O GLY a 230 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N ALA a 244 " --> pdb=" O GLU a 241 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N ASP a 239 " --> pdb=" O ARG a 246 " (cutoff:3.500A) Processing sheet with id=148, first strand: chain 'a' and resid 78 through 87 Processing sheet with id=149, first strand: chain 'b' and resid 51 through 55 removed outlier: 7.343A pdb=" N ALA b 51 " --> pdb=" O LEU b 78 " (cutoff:3.500A) removed outlier: 6.810A pdb=" N LYS b 74 " --> pdb=" O LEU b 55 " (cutoff:3.500A) removed outlier: 4.487A pdb=" N GLU b 57 " --> pdb=" O LYS b 74 " (cutoff:3.500A) Processing sheet with id=150, first strand: chain 'b' and resid 204 through 208 removed outlier: 3.535A pdb=" N LYS b 205 " --> pdb=" O TYR b 171 " (cutoff:3.500A) Processing sheet with id=151, first strand: chain 'b' and resid 224 through 230 removed outlier: 7.631A pdb=" N ASP b 224 " --> pdb=" O VAL b 258 " (cutoff:3.500A) removed outlier: 6.340A pdb=" N THR b 252 " --> pdb=" O GLY b 230 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N ALA b 244 " --> pdb=" O GLU b 241 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N ASP b 239 " --> pdb=" O ARG b 246 " (cutoff:3.500A) Processing sheet with id=152, first strand: chain 'b' and resid 78 through 87 Processing sheet with id=153, first strand: chain 'c' and resid 51 through 55 removed outlier: 7.342A pdb=" N ALA c 51 " --> pdb=" O LEU c 78 " (cutoff:3.500A) removed outlier: 6.809A pdb=" N LYS c 74 " --> pdb=" O LEU c 55 " (cutoff:3.500A) removed outlier: 4.487A pdb=" N GLU c 57 " --> pdb=" O LYS c 74 " (cutoff:3.500A) Processing sheet with id=154, first strand: chain 'c' and resid 204 through 208 removed outlier: 3.534A pdb=" N LYS c 205 " --> pdb=" O TYR c 171 " (cutoff:3.500A) Processing sheet with id=155, first strand: chain 'c' and resid 224 through 230 removed outlier: 7.630A pdb=" N ASP c 224 " --> pdb=" O VAL c 258 " (cutoff:3.500A) removed outlier: 6.340A pdb=" N THR c 252 " --> pdb=" O GLY c 230 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N ALA c 244 " --> pdb=" O GLU c 241 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N ASP c 239 " --> pdb=" O ARG c 246 " (cutoff:3.500A) Processing sheet with id=156, first strand: chain 'c' and resid 78 through 87 Processing sheet with id=157, first strand: chain 'd' and resid 51 through 55 removed outlier: 7.343A pdb=" N ALA d 51 " --> pdb=" O LEU d 78 " (cutoff:3.500A) removed outlier: 6.809A pdb=" N LYS d 74 " --> pdb=" O LEU d 55 " (cutoff:3.500A) removed outlier: 4.487A pdb=" N GLU d 57 " --> pdb=" O LYS d 74 " (cutoff:3.500A) Processing sheet with id=158, first strand: chain 'd' and resid 204 through 208 removed outlier: 3.535A pdb=" N LYS d 205 " --> pdb=" O TYR d 171 " (cutoff:3.500A) Processing sheet with id=159, first strand: chain 'd' and resid 224 through 230 removed outlier: 7.631A pdb=" N ASP d 224 " --> pdb=" O VAL d 258 " (cutoff:3.500A) removed outlier: 6.340A pdb=" N THR d 252 " --> pdb=" O GLY d 230 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N ALA d 244 " --> pdb=" O GLU d 241 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N ASP d 239 " --> pdb=" O ARG d 246 " (cutoff:3.500A) Processing sheet with id=160, first strand: chain 'd' and resid 78 through 87 Processing sheet with id=161, first strand: chain 'e' and resid 51 through 55 removed outlier: 7.343A pdb=" N ALA e 51 " --> pdb=" O LEU e 78 " (cutoff:3.500A) removed outlier: 6.810A pdb=" N LYS e 74 " --> pdb=" O LEU e 55 " (cutoff:3.500A) removed outlier: 4.487A pdb=" N GLU e 57 " --> pdb=" O LYS e 74 " (cutoff:3.500A) Processing sheet with id=162, first strand: chain 'e' and resid 204 through 208 removed outlier: 3.535A pdb=" N LYS e 205 " --> pdb=" O TYR e 171 " (cutoff:3.500A) Processing sheet with id=163, first strand: chain 'e' and resid 224 through 230 removed outlier: 7.631A pdb=" N ASP e 224 " --> pdb=" O VAL e 258 " (cutoff:3.500A) removed outlier: 6.340A pdb=" N THR e 252 " --> pdb=" O GLY e 230 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N ALA e 244 " --> pdb=" O GLU e 241 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N ASP e 239 " --> pdb=" O ARG e 246 " (cutoff:3.500A) Processing sheet with id=164, first strand: chain 'e' and resid 78 through 87 Processing sheet with id=165, first strand: chain 'f' and resid 51 through 55 removed outlier: 7.342A pdb=" N ALA f 51 " --> pdb=" O LEU f 78 " (cutoff:3.500A) removed outlier: 6.809A pdb=" N LYS f 74 " --> pdb=" O LEU f 55 " (cutoff:3.500A) removed outlier: 4.487A pdb=" N GLU f 57 " --> pdb=" O LYS f 74 " (cutoff:3.500A) Processing sheet with id=166, first strand: chain 'f' and resid 204 through 208 removed outlier: 3.534A pdb=" N LYS f 205 " --> pdb=" O TYR f 171 " (cutoff:3.500A) Processing sheet with id=167, first strand: chain 'f' and resid 224 through 230 removed outlier: 7.630A pdb=" N ASP f 224 " --> pdb=" O VAL f 258 " (cutoff:3.500A) removed outlier: 6.340A pdb=" N THR f 252 " --> pdb=" O GLY f 230 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N ALA f 244 " --> pdb=" O GLU f 241 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N ASP f 239 " --> pdb=" O ARG f 246 " (cutoff:3.500A) Processing sheet with id=168, first strand: chain 'f' and resid 78 through 87 Processing sheet with id=169, first strand: chain 'g' and resid 51 through 55 removed outlier: 7.343A pdb=" N ALA g 51 " --> pdb=" O LEU g 78 " (cutoff:3.500A) removed outlier: 6.809A pdb=" N LYS g 74 " --> pdb=" O LEU g 55 " (cutoff:3.500A) removed outlier: 4.487A pdb=" N GLU g 57 " --> pdb=" O LYS g 74 " (cutoff:3.500A) Processing sheet with id=170, first strand: chain 'g' and resid 204 through 208 removed outlier: 3.535A pdb=" N LYS g 205 " --> pdb=" O TYR g 171 " (cutoff:3.500A) Processing sheet with id=171, first strand: chain 'g' and resid 224 through 230 removed outlier: 7.631A pdb=" N ASP g 224 " --> pdb=" O VAL g 258 " (cutoff:3.500A) removed outlier: 6.340A pdb=" N THR g 252 " --> pdb=" O GLY g 230 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N ALA g 244 " --> pdb=" O GLU g 241 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N ASP g 239 " --> pdb=" O ARG g 246 " (cutoff:3.500A) Processing sheet with id=172, first strand: chain 'g' and resid 78 through 87 Processing sheet with id=173, first strand: chain 'h' and resid 51 through 55 removed outlier: 7.342A pdb=" N ALA h 51 " --> pdb=" O LEU h 78 " (cutoff:3.500A) removed outlier: 6.810A pdb=" N LYS h 74 " --> pdb=" O LEU h 55 " (cutoff:3.500A) removed outlier: 4.486A pdb=" N GLU h 57 " --> pdb=" O LYS h 74 " (cutoff:3.500A) Processing sheet with id=174, first strand: chain 'h' and resid 204 through 208 removed outlier: 3.535A pdb=" N LYS h 205 " --> pdb=" O TYR h 171 " (cutoff:3.500A) Processing sheet with id=175, first strand: chain 'h' and resid 224 through 230 removed outlier: 7.631A pdb=" N ASP h 224 " --> pdb=" O VAL h 258 " (cutoff:3.500A) removed outlier: 6.340A pdb=" N THR h 252 " --> pdb=" O GLY h 230 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N ALA h 244 " --> pdb=" O GLU h 241 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N ASP h 239 " --> pdb=" O ARG h 246 " (cutoff:3.500A) Processing sheet with id=176, first strand: chain 'h' and resid 78 through 87 Processing sheet with id=177, first strand: chain 'i' and resid 51 through 55 removed outlier: 7.342A pdb=" N ALA i 51 " --> pdb=" O LEU i 78 " (cutoff:3.500A) removed outlier: 6.810A pdb=" N LYS i 74 " --> pdb=" O LEU i 55 " (cutoff:3.500A) removed outlier: 4.487A pdb=" N GLU i 57 " --> pdb=" O LYS i 74 " (cutoff:3.500A) Processing sheet with id=178, first strand: chain 'i' and resid 204 through 208 removed outlier: 3.535A pdb=" N LYS i 205 " --> pdb=" O TYR i 171 " (cutoff:3.500A) Processing sheet with id=179, first strand: chain 'i' and resid 224 through 230 removed outlier: 7.631A pdb=" N ASP i 224 " --> pdb=" O VAL i 258 " (cutoff:3.500A) removed outlier: 6.340A pdb=" N THR i 252 " --> pdb=" O GLY i 230 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N ALA i 244 " --> pdb=" O GLU i 241 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N ASP i 239 " --> pdb=" O ARG i 246 " (cutoff:3.500A) Processing sheet with id=180, first strand: chain 'i' and resid 78 through 87 Processing sheet with id=181, first strand: chain 'j' and resid 51 through 55 removed outlier: 7.342A pdb=" N ALA j 51 " --> pdb=" O LEU j 78 " (cutoff:3.500A) removed outlier: 6.809A pdb=" N LYS j 74 " --> pdb=" O LEU j 55 " (cutoff:3.500A) removed outlier: 4.487A pdb=" N GLU j 57 " --> pdb=" O LYS j 74 " (cutoff:3.500A) Processing sheet with id=182, first strand: chain 'j' and resid 204 through 208 removed outlier: 3.534A pdb=" N LYS j 205 " --> pdb=" O TYR j 171 " (cutoff:3.500A) Processing sheet with id=183, first strand: chain 'j' and resid 224 through 230 removed outlier: 7.630A pdb=" N ASP j 224 " --> pdb=" O VAL j 258 " (cutoff:3.500A) removed outlier: 6.340A pdb=" N THR j 252 " --> pdb=" O GLY j 230 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N ALA j 244 " --> pdb=" O GLU j 241 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N ASP j 239 " --> pdb=" O ARG j 246 " (cutoff:3.500A) Processing sheet with id=184, first strand: chain 'j' and resid 78 through 87 Processing sheet with id=185, first strand: chain 'k' and resid 51 through 55 removed outlier: 7.343A pdb=" N ALA k 51 " --> pdb=" O LEU k 78 " (cutoff:3.500A) removed outlier: 6.809A pdb=" N LYS k 74 " --> pdb=" O LEU k 55 " (cutoff:3.500A) removed outlier: 4.487A pdb=" N GLU k 57 " --> pdb=" O LYS k 74 " (cutoff:3.500A) Processing sheet with id=186, first strand: chain 'k' and resid 204 through 208 removed outlier: 3.535A pdb=" N LYS k 205 " --> pdb=" O TYR k 171 " (cutoff:3.500A) Processing sheet with id=187, first strand: chain 'k' and resid 224 through 230 removed outlier: 7.631A pdb=" N ASP k 224 " --> pdb=" O VAL k 258 " (cutoff:3.500A) removed outlier: 6.340A pdb=" N THR k 252 " --> pdb=" O GLY k 230 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N ALA k 244 " --> pdb=" O GLU k 241 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N ASP k 239 " --> pdb=" O ARG k 246 " (cutoff:3.500A) Processing sheet with id=188, first strand: chain 'k' and resid 78 through 87 Processing sheet with id=189, first strand: chain 'l' and resid 51 through 55 removed outlier: 7.342A pdb=" N ALA l 51 " --> pdb=" O LEU l 78 " (cutoff:3.500A) removed outlier: 6.810A pdb=" N LYS l 74 " --> pdb=" O LEU l 55 " (cutoff:3.500A) removed outlier: 4.486A pdb=" N GLU l 57 " --> pdb=" O LYS l 74 " (cutoff:3.500A) Processing sheet with id=190, first strand: chain 'l' and resid 204 through 208 removed outlier: 3.535A pdb=" N LYS l 205 " --> pdb=" O TYR l 171 " (cutoff:3.500A) Processing sheet with id=191, first strand: chain 'l' and resid 224 through 230 removed outlier: 7.631A pdb=" N ASP l 224 " --> pdb=" O VAL l 258 " (cutoff:3.500A) removed outlier: 6.340A pdb=" N THR l 252 " --> pdb=" O GLY l 230 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N ALA l 244 " --> pdb=" O GLU l 241 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N ASP l 239 " --> pdb=" O ARG l 246 " (cutoff:3.500A) Processing sheet with id=192, first strand: chain 'l' and resid 78 through 87 Processing sheet with id=193, first strand: chain 'm' and resid 51 through 55 removed outlier: 7.342A pdb=" N ALA m 51 " --> pdb=" O LEU m 78 " (cutoff:3.500A) removed outlier: 6.810A pdb=" N LYS m 74 " --> pdb=" O LEU m 55 " (cutoff:3.500A) removed outlier: 4.487A pdb=" N GLU m 57 " --> pdb=" O LYS m 74 " (cutoff:3.500A) Processing sheet with id=194, first strand: chain 'm' and resid 204 through 208 removed outlier: 3.535A pdb=" N LYS m 205 " --> pdb=" O TYR m 171 " (cutoff:3.500A) Processing sheet with id=195, first strand: chain 'm' and resid 224 through 230 removed outlier: 7.631A pdb=" N ASP m 224 " --> pdb=" O VAL m 258 " (cutoff:3.500A) removed outlier: 6.340A pdb=" N THR m 252 " --> pdb=" O GLY m 230 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N ALA m 244 " --> pdb=" O GLU m 241 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N ASP m 239 " --> pdb=" O ARG m 246 " (cutoff:3.500A) Processing sheet with id=196, first strand: chain 'm' and resid 78 through 87 Processing sheet with id=197, first strand: chain 'n' and resid 51 through 55 removed outlier: 7.343A pdb=" N ALA n 51 " --> pdb=" O LEU n 78 " (cutoff:3.500A) removed outlier: 6.810A pdb=" N LYS n 74 " --> pdb=" O LEU n 55 " (cutoff:3.500A) removed outlier: 4.487A pdb=" N GLU n 57 " --> pdb=" O LYS n 74 " (cutoff:3.500A) Processing sheet with id=198, first strand: chain 'n' and resid 204 through 208 removed outlier: 3.535A pdb=" N LYS n 205 " --> pdb=" O TYR n 171 " (cutoff:3.500A) Processing sheet with id=199, first strand: chain 'n' and resid 224 through 230 removed outlier: 7.631A pdb=" N ASP n 224 " --> pdb=" O VAL n 258 " (cutoff:3.500A) removed outlier: 6.340A pdb=" N THR n 252 " --> pdb=" O GLY n 230 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N ALA n 244 " --> pdb=" O GLU n 241 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N ASP n 239 " --> pdb=" O ARG n 246 " (cutoff:3.500A) Processing sheet with id=200, first strand: chain 'n' and resid 78 through 87 Processing sheet with id=201, first strand: chain 'o' and resid 51 through 55 removed outlier: 7.342A pdb=" N ALA o 51 " --> pdb=" O LEU o 78 " (cutoff:3.500A) removed outlier: 6.810A pdb=" N LYS o 74 " --> pdb=" O LEU o 55 " (cutoff:3.500A) removed outlier: 4.486A pdb=" N GLU o 57 " --> pdb=" O LYS o 74 " (cutoff:3.500A) Processing sheet with id=202, first strand: chain 'o' and resid 204 through 208 removed outlier: 3.535A pdb=" N LYS o 205 " --> pdb=" O TYR o 171 " (cutoff:3.500A) Processing sheet with id=203, first strand: chain 'o' and resid 224 through 230 removed outlier: 7.631A pdb=" N ASP o 224 " --> pdb=" O VAL o 258 " (cutoff:3.500A) removed outlier: 6.340A pdb=" N THR o 252 " --> pdb=" O GLY o 230 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N ALA o 244 " --> pdb=" O GLU o 241 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N ASP o 239 " --> pdb=" O ARG o 246 " (cutoff:3.500A) Processing sheet with id=204, first strand: chain 'o' and resid 78 through 87 Processing sheet with id=205, first strand: chain 'p' and resid 51 through 55 removed outlier: 7.342A pdb=" N ALA p 51 " --> pdb=" O LEU p 78 " (cutoff:3.500A) removed outlier: 6.810A pdb=" N LYS p 74 " --> pdb=" O LEU p 55 " (cutoff:3.500A) removed outlier: 4.487A pdb=" N GLU p 57 " --> pdb=" O LYS p 74 " (cutoff:3.500A) Processing sheet with id=206, first strand: chain 'p' and resid 204 through 208 removed outlier: 3.535A pdb=" N LYS p 205 " --> pdb=" O TYR p 171 " (cutoff:3.500A) Processing sheet with id=207, first strand: chain 'p' and resid 224 through 230 removed outlier: 7.631A pdb=" N ASP p 224 " --> pdb=" O VAL p 258 " (cutoff:3.500A) removed outlier: 6.340A pdb=" N THR p 252 " --> pdb=" O GLY p 230 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N ALA p 244 " --> pdb=" O GLU p 241 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N ASP p 239 " --> pdb=" O ARG p 246 " (cutoff:3.500A) Processing sheet with id=208, first strand: chain 'p' and resid 78 through 87 Processing sheet with id=209, first strand: chain 'q' and resid 51 through 55 removed outlier: 7.343A pdb=" N ALA q 51 " --> pdb=" O LEU q 78 " (cutoff:3.500A) removed outlier: 6.810A pdb=" N LYS q 74 " --> pdb=" O LEU q 55 " (cutoff:3.500A) removed outlier: 4.487A pdb=" N GLU q 57 " --> pdb=" O LYS q 74 " (cutoff:3.500A) Processing sheet with id=210, first strand: chain 'q' and resid 204 through 208 removed outlier: 3.535A pdb=" N LYS q 205 " --> pdb=" O TYR q 171 " (cutoff:3.500A) Processing sheet with id=211, first strand: chain 'q' and resid 224 through 230 removed outlier: 7.631A pdb=" N ASP q 224 " --> pdb=" O VAL q 258 " (cutoff:3.500A) removed outlier: 6.340A pdb=" N THR q 252 " --> pdb=" O GLY q 230 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N ALA q 244 " --> pdb=" O GLU q 241 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N ASP q 239 " --> pdb=" O ARG q 246 " (cutoff:3.500A) Processing sheet with id=212, first strand: chain 'q' and resid 78 through 87 Processing sheet with id=213, first strand: chain 'r' and resid 51 through 55 removed outlier: 7.342A pdb=" N ALA r 51 " --> pdb=" O LEU r 78 " (cutoff:3.500A) removed outlier: 6.809A pdb=" N LYS r 74 " --> pdb=" O LEU r 55 " (cutoff:3.500A) removed outlier: 4.487A pdb=" N GLU r 57 " --> pdb=" O LYS r 74 " (cutoff:3.500A) Processing sheet with id=214, first strand: chain 'r' and resid 204 through 208 removed outlier: 3.534A pdb=" N LYS r 205 " --> pdb=" O TYR r 171 " (cutoff:3.500A) Processing sheet with id=215, first strand: chain 'r' and resid 224 through 230 removed outlier: 7.630A pdb=" N ASP r 224 " --> pdb=" O VAL r 258 " (cutoff:3.500A) removed outlier: 6.340A pdb=" N THR r 252 " --> pdb=" O GLY r 230 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N ALA r 244 " --> pdb=" O GLU r 241 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N ASP r 239 " --> pdb=" O ARG r 246 " (cutoff:3.500A) Processing sheet with id=216, first strand: chain 'r' and resid 78 through 87 Processing sheet with id=217, first strand: chain 's' and resid 51 through 55 removed outlier: 7.343A pdb=" N ALA s 51 " --> pdb=" O LEU s 78 " (cutoff:3.500A) removed outlier: 6.809A pdb=" N LYS s 74 " --> pdb=" O LEU s 55 " (cutoff:3.500A) removed outlier: 4.487A pdb=" N GLU s 57 " --> pdb=" O LYS s 74 " (cutoff:3.500A) Processing sheet with id=218, first strand: chain 's' and resid 204 through 208 removed outlier: 3.535A pdb=" N LYS s 205 " --> pdb=" O TYR s 171 " (cutoff:3.500A) Processing sheet with id=219, first strand: chain 's' and resid 224 through 230 removed outlier: 7.631A pdb=" N ASP s 224 " --> pdb=" O VAL s 258 " (cutoff:3.500A) removed outlier: 6.340A pdb=" N THR s 252 " --> pdb=" O GLY s 230 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N ALA s 244 " --> pdb=" O GLU s 241 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N ASP s 239 " --> pdb=" O ARG s 246 " (cutoff:3.500A) Processing sheet with id=220, first strand: chain 's' and resid 78 through 87 Processing sheet with id=221, first strand: chain 't' and resid 51 through 55 removed outlier: 7.342A pdb=" N ALA t 51 " --> pdb=" O LEU t 78 " (cutoff:3.500A) removed outlier: 6.810A pdb=" N LYS t 74 " --> pdb=" O LEU t 55 " (cutoff:3.500A) removed outlier: 4.487A pdb=" N GLU t 57 " --> pdb=" O LYS t 74 " (cutoff:3.500A) Processing sheet with id=222, first strand: chain 't' and resid 204 through 208 removed outlier: 3.535A pdb=" N LYS t 205 " --> pdb=" O TYR t 171 " (cutoff:3.500A) Processing sheet with id=223, first strand: chain 't' and resid 224 through 230 removed outlier: 7.631A pdb=" N ASP t 224 " --> pdb=" O VAL t 258 " (cutoff:3.500A) removed outlier: 6.340A pdb=" N THR t 252 " --> pdb=" O GLY t 230 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N ALA t 244 " --> pdb=" O GLU t 241 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N ASP t 239 " --> pdb=" O ARG t 246 " (cutoff:3.500A) Processing sheet with id=224, first strand: chain 't' and resid 78 through 87 Processing sheet with id=225, first strand: chain 'u' and resid 51 through 55 removed outlier: 7.343A pdb=" N ALA u 51 " --> pdb=" O LEU u 78 " (cutoff:3.500A) removed outlier: 6.810A pdb=" N LYS u 74 " --> pdb=" O LEU u 55 " (cutoff:3.500A) removed outlier: 4.487A pdb=" N GLU u 57 " --> pdb=" O LYS u 74 " (cutoff:3.500A) Processing sheet with id=226, first strand: chain 'u' and resid 204 through 208 removed outlier: 3.535A pdb=" N LYS u 205 " --> pdb=" O TYR u 171 " (cutoff:3.500A) Processing sheet with id=227, first strand: chain 'u' and resid 224 through 230 removed outlier: 7.631A pdb=" N ASP u 224 " --> pdb=" O VAL u 258 " (cutoff:3.500A) removed outlier: 6.340A pdb=" N THR u 252 " --> pdb=" O GLY u 230 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N ALA u 244 " --> pdb=" O GLU u 241 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N ASP u 239 " --> pdb=" O ARG u 246 " (cutoff:3.500A) Processing sheet with id=228, first strand: chain 'u' and resid 78 through 87 Processing sheet with id=229, first strand: chain 'v' and resid 51 through 55 removed outlier: 7.342A pdb=" N ALA v 51 " --> pdb=" O LEU v 78 " (cutoff:3.500A) removed outlier: 6.809A pdb=" N LYS v 74 " --> pdb=" O LEU v 55 " (cutoff:3.500A) removed outlier: 4.487A pdb=" N GLU v 57 " --> pdb=" O LYS v 74 " (cutoff:3.500A) Processing sheet with id=230, first strand: chain 'v' and resid 204 through 208 removed outlier: 3.534A pdb=" N LYS v 205 " --> pdb=" O TYR v 171 " (cutoff:3.500A) Processing sheet with id=231, first strand: chain 'v' and resid 224 through 230 removed outlier: 7.630A pdb=" N ASP v 224 " --> pdb=" O VAL v 258 " (cutoff:3.500A) removed outlier: 6.340A pdb=" N THR v 252 " --> pdb=" O GLY v 230 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N ALA v 244 " --> pdb=" O GLU v 241 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N ASP v 239 " --> pdb=" O ARG v 246 " (cutoff:3.500A) Processing sheet with id=232, first strand: chain 'v' and resid 78 through 87 Processing sheet with id=233, first strand: chain 'w' and resid 51 through 55 removed outlier: 7.343A pdb=" N ALA w 51 " --> pdb=" O LEU w 78 " (cutoff:3.500A) removed outlier: 6.809A pdb=" N LYS w 74 " --> pdb=" O LEU w 55 " (cutoff:3.500A) removed outlier: 4.487A pdb=" N GLU w 57 " --> pdb=" O LYS w 74 " (cutoff:3.500A) Processing sheet with id=234, first strand: chain 'w' and resid 204 through 208 removed outlier: 3.535A pdb=" N LYS w 205 " --> pdb=" O TYR w 171 " (cutoff:3.500A) Processing sheet with id=235, first strand: chain 'w' and resid 224 through 230 removed outlier: 7.631A pdb=" N ASP w 224 " --> pdb=" O VAL w 258 " (cutoff:3.500A) removed outlier: 6.340A pdb=" N THR w 252 " --> pdb=" O GLY w 230 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N ALA w 244 " --> pdb=" O GLU w 241 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N ASP w 239 " --> pdb=" O ARG w 246 " (cutoff:3.500A) Processing sheet with id=236, first strand: chain 'w' and resid 78 through 87 Processing sheet with id=237, first strand: chain 'x' and resid 51 through 55 removed outlier: 7.342A pdb=" N ALA x 51 " --> pdb=" O LEU x 78 " (cutoff:3.500A) removed outlier: 6.810A pdb=" N LYS x 74 " --> pdb=" O LEU x 55 " (cutoff:3.500A) removed outlier: 4.486A pdb=" N GLU x 57 " --> pdb=" O LYS x 74 " (cutoff:3.500A) Processing sheet with id=238, first strand: chain 'x' and resid 204 through 208 removed outlier: 3.535A pdb=" N LYS x 205 " --> pdb=" O TYR x 171 " (cutoff:3.500A) Processing sheet with id=239, first strand: chain 'x' and resid 224 through 230 removed outlier: 7.631A pdb=" N ASP x 224 " --> pdb=" O VAL x 258 " (cutoff:3.500A) removed outlier: 6.340A pdb=" N THR x 252 " --> pdb=" O GLY x 230 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N ALA x 244 " --> pdb=" O GLU x 241 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N ASP x 239 " --> pdb=" O ARG x 246 " (cutoff:3.500A) Processing sheet with id=240, first strand: chain 'x' and resid 78 through 87 6180 hydrogen bonds defined for protein. 18360 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: 67.17 Time building geometry restraints manager: 40.79 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: 42696 1.34 - 1.46: 27474 1.46 - 1.58: 62370 1.58 - 1.69: 60 1.69 - 1.81: 300 Bond restraints: 132900 Sorted by residual: bond pdb=" C5A FMN R 301 " pdb=" C9A FMN R 301 " ideal model delta sigma weight residual 1.390 1.490 -0.100 2.00e-02 2.50e+03 2.52e+01 bond pdb=" C5A FMN 9 301 " pdb=" C9A FMN 9 301 " ideal model delta sigma weight residual 1.390 1.490 -0.100 2.00e-02 2.50e+03 2.52e+01 bond pdb=" C5A FMN N 301 " pdb=" C9A FMN N 301 " ideal model delta sigma weight residual 1.390 1.490 -0.100 2.00e-02 2.50e+03 2.52e+01 bond pdb=" C5A FMN h 301 " pdb=" C9A FMN h 301 " ideal model delta sigma weight residual 1.390 1.490 -0.100 2.00e-02 2.50e+03 2.52e+01 bond pdb=" C5A FMN l 301 " pdb=" C9A FMN l 301 " ideal model delta sigma weight residual 1.390 1.490 -0.100 2.00e-02 2.50e+03 2.52e+01 ... (remaining 132895 not shown) Histogram of bond angle deviations from ideal: 101.07 - 107.67: 4560 107.67 - 114.27: 76056 114.27 - 120.88: 57450 120.88 - 127.48: 40247 127.48 - 134.08: 1387 Bond angle restraints: 179700 Sorted by residual: angle pdb=" N HIS q 190 " pdb=" CA HIS q 190 " pdb=" C HIS q 190 " ideal model delta sigma weight residual 111.07 116.62 -5.55 1.07e+00 8.73e-01 2.69e+01 angle pdb=" N HIS 5 190 " pdb=" CA HIS 5 190 " pdb=" C HIS 5 190 " ideal model delta sigma weight residual 111.07 116.62 -5.55 1.07e+00 8.73e-01 2.69e+01 angle pdb=" N HIS u 190 " pdb=" CA HIS u 190 " pdb=" C HIS u 190 " ideal model delta sigma weight residual 111.07 116.62 -5.55 1.07e+00 8.73e-01 2.69e+01 angle pdb=" N HIS T 190 " pdb=" CA HIS T 190 " pdb=" C HIS T 190 " ideal model delta sigma weight residual 111.07 116.62 -5.55 1.07e+00 8.73e-01 2.69e+01 angle pdb=" N HIS Z 190 " pdb=" CA HIS Z 190 " pdb=" C HIS Z 190 " ideal model delta sigma weight residual 111.07 116.62 -5.55 1.07e+00 8.73e-01 2.69e+01 ... (remaining 179695 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 14.14: 68866 14.14 - 28.28: 8114 28.28 - 42.41: 2100 42.41 - 56.55: 420 56.55 - 70.69: 180 Dihedral angle restraints: 79680 sinusoidal: 34140 harmonic: 45540 Sorted by residual: dihedral pdb=" CB LYS M 31 " pdb=" CG LYS M 31 " pdb=" CD LYS M 31 " pdb=" CE LYS M 31 " ideal model delta sinusoidal sigma weight residual -180.00 -126.71 -53.29 3 1.50e+01 4.44e-03 9.19e+00 dihedral pdb=" CB LYS Q 31 " pdb=" CG LYS Q 31 " pdb=" CD LYS Q 31 " pdb=" CE LYS Q 31 " ideal model delta sinusoidal sigma weight residual -180.00 -126.71 -53.29 3 1.50e+01 4.44e-03 9.19e+00 dihedral pdb=" CB LYS d 31 " pdb=" CG LYS d 31 " pdb=" CD LYS d 31 " pdb=" CE LYS d 31 " ideal model delta sinusoidal sigma weight residual -180.00 -126.71 -53.29 3 1.50e+01 4.44e-03 9.19e+00 ... (remaining 79677 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.034: 12583 0.034 - 0.068: 4813 0.068 - 0.102: 1548 0.102 - 0.136: 676 0.136 - 0.170: 120 Chirality restraints: 19740 Sorted by residual: chirality pdb=" CA TYR S 191 " pdb=" N TYR S 191 " pdb=" C TYR S 191 " pdb=" CB TYR S 191 " both_signs ideal model delta sigma weight residual False 2.51 2.68 -0.17 2.00e-01 2.50e+01 7.19e-01 chirality pdb=" CA TYR p 191 " pdb=" N TYR p 191 " pdb=" C TYR p 191 " pdb=" CB TYR p 191 " both_signs ideal model delta sigma weight residual False 2.51 2.68 -0.17 2.00e-01 2.50e+01 7.19e-01 chirality pdb=" CA TYR i 191 " pdb=" N TYR i 191 " pdb=" C TYR i 191 " pdb=" CB TYR i 191 " both_signs ideal model delta sigma weight residual False 2.51 2.68 -0.17 2.00e-01 2.50e+01 7.19e-01 ... (remaining 19737 not shown) Planarity restraints: 22860 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C TYR i 191 " 0.028 5.00e-02 4.00e+02 4.18e-02 2.80e+00 pdb=" N PRO i 192 " -0.072 5.00e-02 4.00e+02 pdb=" CA PRO i 192 " 0.020 5.00e-02 4.00e+02 pdb=" CD PRO i 192 " 0.024 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C TYR p 191 " 0.028 5.00e-02 4.00e+02 4.18e-02 2.80e+00 pdb=" N PRO p 192 " -0.072 5.00e-02 4.00e+02 pdb=" CA PRO p 192 " 0.020 5.00e-02 4.00e+02 pdb=" CD PRO p 192 " 0.024 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C TYR 4 191 " -0.028 5.00e-02 4.00e+02 4.18e-02 2.80e+00 pdb=" N PRO 4 192 " 0.072 5.00e-02 4.00e+02 pdb=" CA PRO 4 192 " -0.020 5.00e-02 4.00e+02 pdb=" CD PRO 4 192 " -0.024 5.00e-02 4.00e+02 ... (remaining 22857 not shown) Histogram of nonbonded interaction distances: 2.08 - 2.64: 1620 2.64 - 3.21: 114900 3.21 - 3.77: 200881 3.77 - 4.34: 300669 4.34 - 4.90: 506990 Nonbonded interactions: 1125060 Sorted by model distance: nonbonded pdb=" N1 FMN K 301 " pdb=" O3' FMN K 301 " model vdw 2.078 2.520 nonbonded pdb=" N1 FMN q 301 " pdb=" O3' FMN q 301 " model vdw 2.078 2.520 nonbonded pdb=" N1 FMN T 301 " pdb=" O3' FMN T 301 " model vdw 2.078 2.520 nonbonded pdb=" N1 FMN 5 301 " pdb=" O3' FMN 5 301 " model vdw 2.078 2.520 nonbonded pdb=" N1 FMN b 301 " pdb=" O3' FMN b 301 " model vdw 2.078 2.520 ... (remaining 1125055 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 '0' selection = chain '1' selection = chain '2' selection = chain '3' selection = chain '4' selection = chain '5' selection = chain '6' selection = chain '7' selection = chain '8' selection = chain '9' selection = chain 'A' selection = chain 'B' selection = chain 'C' selection = chain 'D' selection = chain 'E' selection = chain 'F' selection = chain 'G' selection = chain 'H' selection = chain 'I' selection = chain 'J' selection = chain 'K' selection = chain 'L' selection = chain 'M' selection = chain 'N' selection = chain 'O' selection = chain 'P' selection = chain 'Q' selection = chain 'R' selection = chain 'S' selection = chain 'T' selection = chain 'U' selection = chain 'V' selection = chain 'W' selection = chain 'X' selection = chain 'Y' selection = chain 'Z' selection = chain 'a' selection = chain 'b' selection = chain 'c' selection = chain 'd' selection = chain 'e' selection = chain 'f' selection = chain 'g' selection = chain 'h' selection = chain 'i' selection = chain 'j' selection = chain 'k' selection = chain 'l' selection = chain 'm' selection = chain 'n' selection = chain 'o' selection = chain 'p' selection = chain 'q' selection = chain 'r' selection = chain 's' selection = chain 't' selection = chain 'u' selection = chain 'v' selection = chain 'w' selection = chain 'x' } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as individual isotropic Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 4.810 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: 0.110 Extract box with map and model: 30.100 Check model and map are aligned: 1.790 Set scattering table: 0.930 Process input model: 294.800 Find NCS groups from input model: 6.990 Set up NCS constraints: 1.760 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:2.870 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 344.180 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8554 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 : 0.006 0.100 132900 Z= 0.358 Angle : 0.653 7.480 179700 Z= 0.346 Chirality : 0.044 0.170 19740 Planarity : 0.004 0.042 22860 Dihedral : 13.492 70.690 50280 Min Nonbonded Distance : 2.078 Molprobity Statistics. All-atom Clashscore : 13.28 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.44 % Favored : 96.56 % Rotamer: Outliers : 0.43 % Allowed : 0.86 % Favored : 98.71 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.09 (0.07), residues: 15720 helix: 2.32 (0.07), residues: 5520 sheet: -0.71 (0.09), residues: 3720 loop : -1.49 (0.07), residues: 6480 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.007 0.001 TRP I 48 HIS 0.001 0.000 HIS w 53 PHE 0.007 0.001 PHE U 39 TYR 0.007 0.001 TYR f 237 ARG 0.003 0.000 ARG J 157 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 31440 Ramachandran restraints generated. 15720 Oldfield, 0 Emsley, 15720 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 31440 Ramachandran restraints generated. 15720 Oldfield, 0 Emsley, 15720 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1056 residues out of total 13980 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 60 poor density : 996 time to evaluate : 12.101 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: B 146 SER cc_start: 0.7797 (m) cc_final: 0.7473 (t) REVERT: F 146 SER cc_start: 0.7797 (m) cc_final: 0.7473 (t) REVERT: O 146 SER cc_start: 0.7803 (m) cc_final: 0.7478 (t) REVERT: S 146 SER cc_start: 0.7803 (m) cc_final: 0.7478 (t) REVERT: X 146 SER cc_start: 0.7797 (m) cc_final: 0.7473 (t) REVERT: 3 146 SER cc_start: 0.7802 (m) cc_final: 0.7474 (t) REVERT: 4 146 SER cc_start: 0.7806 (m) cc_final: 0.7480 (t) REVERT: a 146 SER cc_start: 0.7803 (m) cc_final: 0.7478 (t) REVERT: i 146 SER cc_start: 0.7806 (m) cc_final: 0.7480 (t) REVERT: m 146 SER cc_start: 0.7802 (m) cc_final: 0.7474 (t) REVERT: p 146 SER cc_start: 0.7806 (m) cc_final: 0.7480 (t) REVERT: t 146 SER cc_start: 0.7802 (m) cc_final: 0.7474 (t) outliers start: 60 outliers final: 12 residues processed: 996 average time/residue: 0.9815 time to fit residues: 1773.4411 Evaluate side-chains 624 residues out of total 13980 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 12 poor density : 612 time to evaluate : 11.955 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain C residue 181 ILE Chi-restraints excluded: chain G residue 181 ILE Chi-restraints excluded: chain K residue 181 ILE Chi-restraints excluded: chain T residue 181 ILE Chi-restraints excluded: chain Y residue 181 ILE Chi-restraints excluded: chain Z residue 181 ILE Chi-restraints excluded: chain 5 residue 181 ILE Chi-restraints excluded: chain b residue 181 ILE Chi-restraints excluded: chain e residue 181 ILE Chi-restraints excluded: chain n residue 181 ILE Chi-restraints excluded: chain q residue 181 ILE Chi-restraints excluded: chain u residue 181 ILE Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1560 random chunks: chunk 1317 optimal weight: 0.7980 chunk 1182 optimal weight: 6.9990 chunk 656 optimal weight: 0.8980 chunk 403 optimal weight: 6.9990 chunk 797 optimal weight: 1.9990 chunk 631 optimal weight: 6.9990 chunk 1222 optimal weight: 0.0370 chunk 473 optimal weight: 4.9990 chunk 743 optimal weight: 6.9990 chunk 910 optimal weight: 0.4980 chunk 1416 optimal weight: 1.9990 overall best weight: 0.8460 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 190 HIS B 256 GLN ** C 18 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 65 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 190 HIS F 256 GLN ** G 65 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 190 HIS J 190 HIS ** K 65 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 18 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 190 HIS N 190 HIS O 256 GLN Q 190 HIS R 190 HIS S 256 GLN ** T 18 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 65 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** V 190 HIS W 190 HIS X 256 GLN ** Y 18 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 65 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 65 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0 18 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 1 190 HIS 2 190 HIS 3 256 GLN 4 256 GLN ** 5 65 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 18 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 7 190 HIS 8 190 HIS 9 190 HIS a 256 GLN ** b 18 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 65 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** d 190 HIS ** e 18 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 65 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** g 190 HIS h 190 HIS i 256 GLN k 190 HIS l 190 HIS m 256 GLN ** n 18 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 65 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** o 190 HIS p 256 GLN ** q 65 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** s 190 HIS t 256 GLN ** u 18 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 65 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** w 190 HIS x 190 HIS Total number of N/Q/H flips: 36 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8542 moved from start: 0.0936 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.020 132900 Z= 0.165 Angle : 0.515 7.242 179700 Z= 0.245 Chirality : 0.041 0.143 19740 Planarity : 0.004 0.040 22860 Dihedral : 6.142 59.090 17664 Min Nonbonded Distance : 2.270 Molprobity Statistics. All-atom Clashscore : 9.82 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.20 % Favored : 95.80 % Rotamer: Outliers : 0.26 % Allowed : 5.82 % Favored : 93.93 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.52 (0.07), residues: 15720 helix: 2.80 (0.07), residues: 5520 sheet: -0.72 (0.09), residues: 3780 loop : -1.21 (0.08), residues: 6420 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.006 0.001 TRP 7 48 HIS 0.003 0.001 HIS Y 190 PHE 0.007 0.001 PHE V 255 TYR 0.010 0.001 TYR e 191 ARG 0.004 0.000 ARG 5 196 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 31440 Ramachandran restraints generated. 15720 Oldfield, 0 Emsley, 15720 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 31440 Ramachandran restraints generated. 15720 Oldfield, 0 Emsley, 15720 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 756 residues out of total 13980 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 36 poor density : 720 time to evaluate : 12.115 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 outliers start: 36 outliers final: 24 residues processed: 744 average time/residue: 1.0002 time to fit residues: 1317.5318 Evaluate side-chains 624 residues out of total 13980 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 24 poor density : 600 time to evaluate : 10.715 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 139 GLU Chi-restraints excluded: chain D residue 139 GLU Chi-restraints excluded: chain H residue 139 GLU Chi-restraints excluded: chain J residue 139 GLU Chi-restraints excluded: chain L residue 139 GLU Chi-restraints excluded: chain N residue 139 GLU Chi-restraints excluded: chain P residue 139 GLU Chi-restraints excluded: chain R residue 139 GLU Chi-restraints excluded: chain U residue 139 GLU Chi-restraints excluded: chain W residue 139 GLU Chi-restraints excluded: chain 0 residue 139 GLU Chi-restraints excluded: chain 2 residue 139 GLU Chi-restraints excluded: chain 6 residue 139 GLU Chi-restraints excluded: chain 8 residue 139 GLU Chi-restraints excluded: chain 9 residue 139 GLU Chi-restraints excluded: chain c residue 139 GLU Chi-restraints excluded: chain f residue 139 GLU Chi-restraints excluded: chain h residue 139 GLU Chi-restraints excluded: chain j residue 139 GLU Chi-restraints excluded: chain l residue 139 GLU Chi-restraints excluded: chain o residue 139 GLU Chi-restraints excluded: chain r residue 139 GLU Chi-restraints excluded: chain v residue 139 GLU Chi-restraints excluded: chain x residue 139 GLU Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1560 random chunks: chunk 787 optimal weight: 1.9990 chunk 439 optimal weight: 6.9990 chunk 1179 optimal weight: 4.9990 chunk 964 optimal weight: 2.9990 chunk 390 optimal weight: 0.0670 chunk 1419 optimal weight: 6.9990 chunk 1533 optimal weight: 0.0000 chunk 1263 optimal weight: 6.9990 chunk 1407 optimal weight: 4.9990 chunk 483 optimal weight: 5.9990 chunk 1138 optimal weight: 0.7980 overall best weight: 1.1726 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8554 moved from start: 0.1231 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.020 132900 Z= 0.180 Angle : 0.494 7.220 179700 Z= 0.233 Chirality : 0.041 0.139 19740 Planarity : 0.003 0.038 22860 Dihedral : 5.862 59.930 17640 Min Nonbonded Distance : 2.265 Molprobity Statistics. All-atom Clashscore : 9.34 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.50 % Favored : 95.50 % Rotamer: Outliers : 0.94 % Allowed : 6.67 % Favored : 92.38 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.65 (0.07), residues: 15720 helix: 2.95 (0.07), residues: 5520 sheet: -0.70 (0.09), residues: 3780 loop : -1.13 (0.08), residues: 6420 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.006 0.001 TRP E 48 HIS 0.006 0.001 HIS P 190 PHE 0.007 0.001 PHE I 248 TYR 0.007 0.001 TYR e 237 ARG 0.003 0.000 ARG 8 196 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 31440 Ramachandran restraints generated. 15720 Oldfield, 0 Emsley, 15720 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 31440 Ramachandran restraints generated. 15720 Oldfield, 0 Emsley, 15720 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 792 residues out of total 13980 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 132 poor density : 660 time to evaluate : 12.467 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 outliers start: 132 outliers final: 24 residues processed: 780 average time/residue: 1.1183 time to fit residues: 1554.4541 Evaluate side-chains 636 residues out of total 13980 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 24 poor density : 612 time to evaluate : 12.046 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 139 GLU Chi-restraints excluded: chain D residue 139 GLU Chi-restraints excluded: chain H residue 139 GLU Chi-restraints excluded: chain J residue 139 GLU Chi-restraints excluded: chain L residue 139 GLU Chi-restraints excluded: chain N residue 139 GLU Chi-restraints excluded: chain P residue 139 GLU Chi-restraints excluded: chain R residue 139 GLU Chi-restraints excluded: chain U residue 139 GLU Chi-restraints excluded: chain W residue 139 GLU Chi-restraints excluded: chain 0 residue 139 GLU Chi-restraints excluded: chain 2 residue 139 GLU Chi-restraints excluded: chain 6 residue 139 GLU Chi-restraints excluded: chain 8 residue 139 GLU Chi-restraints excluded: chain 9 residue 139 GLU Chi-restraints excluded: chain c residue 139 GLU Chi-restraints excluded: chain f residue 139 GLU Chi-restraints excluded: chain h residue 139 GLU Chi-restraints excluded: chain j residue 139 GLU Chi-restraints excluded: chain l residue 139 GLU Chi-restraints excluded: chain o residue 139 GLU Chi-restraints excluded: chain r residue 139 GLU Chi-restraints excluded: chain v residue 139 GLU Chi-restraints excluded: chain x residue 139 GLU Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1560 random chunks: chunk 1402 optimal weight: 6.9990 chunk 1067 optimal weight: 1.9990 chunk 736 optimal weight: 4.9990 chunk 157 optimal weight: 0.0980 chunk 677 optimal weight: 0.7980 chunk 952 optimal weight: 1.9990 chunk 1424 optimal weight: 4.9990 chunk 1507 optimal weight: 0.7980 chunk 744 optimal weight: 2.9990 chunk 1349 optimal weight: 8.9990 chunk 406 optimal weight: 3.9990 overall best weight: 1.1384 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: E 190 HIS I 190 HIS M 190 HIS Q 190 HIS V 190 HIS 1 190 HIS 7 190 HIS d 190 HIS g 190 HIS k 190 HIS s 190 HIS w 190 HIS Total number of N/Q/H flips: 12 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8552 moved from start: 0.1354 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.020 132900 Z= 0.173 Angle : 0.493 7.052 179700 Z= 0.230 Chirality : 0.041 0.138 19740 Planarity : 0.003 0.037 22860 Dihedral : 5.780 59.932 17640 Min Nonbonded Distance : 2.284 Molprobity Statistics. All-atom Clashscore : 8.40 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.50 % Favored : 95.50 % Rotamer: Outliers : 0.17 % Allowed : 8.96 % Favored : 90.87 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.74 (0.07), residues: 15720 helix: 2.98 (0.07), residues: 5520 sheet: -0.66 (0.09), residues: 3780 loop : -1.02 (0.08), residues: 6420 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.006 0.001 TRP 7 48 HIS 0.006 0.001 HIS g 190 PHE 0.007 0.001 PHE I 248 TYR 0.007 0.001 TYR O 237 ARG 0.002 0.000 ARG K 196 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 31440 Ramachandran restraints generated. 15720 Oldfield, 0 Emsley, 15720 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 31440 Ramachandran restraints generated. 15720 Oldfield, 0 Emsley, 15720 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 659 residues out of total 13980 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 24 poor density : 635 time to evaluate : 12.276 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 outliers start: 24 outliers final: 24 residues processed: 659 average time/residue: 1.0801 time to fit residues: 1249.6496 Evaluate side-chains 636 residues out of total 13980 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 24 poor density : 612 time to evaluate : 12.030 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 139 GLU Chi-restraints excluded: chain D residue 139 GLU Chi-restraints excluded: chain H residue 139 GLU Chi-restraints excluded: chain J residue 139 GLU Chi-restraints excluded: chain L residue 139 GLU Chi-restraints excluded: chain N residue 139 GLU Chi-restraints excluded: chain P residue 139 GLU Chi-restraints excluded: chain R residue 139 GLU Chi-restraints excluded: chain U residue 139 GLU Chi-restraints excluded: chain W residue 139 GLU Chi-restraints excluded: chain 0 residue 139 GLU Chi-restraints excluded: chain 2 residue 139 GLU Chi-restraints excluded: chain 6 residue 139 GLU Chi-restraints excluded: chain 8 residue 139 GLU Chi-restraints excluded: chain 9 residue 139 GLU Chi-restraints excluded: chain c residue 139 GLU Chi-restraints excluded: chain f residue 139 GLU Chi-restraints excluded: chain h residue 139 GLU Chi-restraints excluded: chain j residue 139 GLU Chi-restraints excluded: chain l residue 139 GLU Chi-restraints excluded: chain o residue 139 GLU Chi-restraints excluded: chain r residue 139 GLU Chi-restraints excluded: chain v residue 139 GLU Chi-restraints excluded: chain x residue 139 GLU Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1560 random chunks: chunk 1255 optimal weight: 0.6980 chunk 855 optimal weight: 10.0000 chunk 21 optimal weight: 0.8980 chunk 1122 optimal weight: 10.0000 chunk 622 optimal weight: 4.9990 chunk 1286 optimal weight: 0.3980 chunk 1042 optimal weight: 0.9990 chunk 1 optimal weight: 1.9990 chunk 769 optimal weight: 5.9990 chunk 1353 optimal weight: 0.7980 chunk 380 optimal weight: 7.9990 overall best weight: 0.7582 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** Y 18 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 18 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8527 moved from start: 0.1528 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.020 132900 Z= 0.141 Angle : 0.466 6.789 179700 Z= 0.218 Chirality : 0.040 0.135 19740 Planarity : 0.003 0.037 22860 Dihedral : 5.601 59.930 17640 Min Nonbonded Distance : 2.299 Molprobity Statistics. All-atom Clashscore : 8.59 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.20 % Favored : 95.80 % Rotamer: Outliers : 0.60 % Allowed : 9.88 % Favored : 89.52 % 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: 0.89 (0.07), residues: 15720 helix: 3.08 (0.07), residues: 5520 sheet: -0.68 (0.09), residues: 3780 loop : -0.85 (0.08), residues: 6420 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.007 0.001 TRP t 48 HIS 0.001 0.000 HIS F 190 PHE 0.006 0.001 PHE 7 248 TYR 0.006 0.001 TYR S 237 ARG 0.002 0.000 ARG X 196 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 31440 Ramachandran restraints generated. 15720 Oldfield, 0 Emsley, 15720 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 31440 Ramachandran restraints generated. 15720 Oldfield, 0 Emsley, 15720 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 757 residues out of total 13980 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 84 poor density : 673 time to evaluate : 12.447 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 outliers start: 84 outliers final: 24 residues processed: 721 average time/residue: 1.0460 time to fit residues: 1309.3971 Evaluate side-chains 648 residues out of total 13980 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 24 poor density : 624 time to evaluate : 10.682 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 139 GLU Chi-restraints excluded: chain D residue 139 GLU Chi-restraints excluded: chain H residue 139 GLU Chi-restraints excluded: chain J residue 139 GLU Chi-restraints excluded: chain L residue 139 GLU Chi-restraints excluded: chain N residue 139 GLU Chi-restraints excluded: chain P residue 139 GLU Chi-restraints excluded: chain R residue 139 GLU Chi-restraints excluded: chain U residue 139 GLU Chi-restraints excluded: chain W residue 139 GLU Chi-restraints excluded: chain 0 residue 139 GLU Chi-restraints excluded: chain 2 residue 139 GLU Chi-restraints excluded: chain 6 residue 139 GLU Chi-restraints excluded: chain 8 residue 139 GLU Chi-restraints excluded: chain 9 residue 139 GLU Chi-restraints excluded: chain c residue 139 GLU Chi-restraints excluded: chain f residue 139 GLU Chi-restraints excluded: chain h residue 139 GLU Chi-restraints excluded: chain j residue 139 GLU Chi-restraints excluded: chain l residue 139 GLU Chi-restraints excluded: chain o residue 139 GLU Chi-restraints excluded: chain r residue 139 GLU Chi-restraints excluded: chain v residue 139 GLU Chi-restraints excluded: chain x residue 139 GLU Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1560 random chunks: chunk 507 optimal weight: 8.9990 chunk 1357 optimal weight: 8.9990 chunk 298 optimal weight: 7.9990 chunk 885 optimal weight: 2.9990 chunk 372 optimal weight: 5.9990 chunk 1509 optimal weight: 0.0370 chunk 1252 optimal weight: 10.0000 chunk 698 optimal weight: 7.9990 chunk 125 optimal weight: 7.9990 chunk 499 optimal weight: 0.9980 chunk 792 optimal weight: 7.9990 overall best weight: 3.6064 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8638 moved from start: 0.1535 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.041 132900 Z= 0.409 Angle : 0.626 9.253 179700 Z= 0.292 Chirality : 0.045 0.147 19740 Planarity : 0.004 0.036 22860 Dihedral : 6.112 59.657 17640 Min Nonbonded Distance : 2.290 Molprobity Statistics. All-atom Clashscore : 8.27 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.57 % Favored : 94.43 % Rotamer: Outliers : 0.57 % Allowed : 12.08 % Favored : 87.35 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.65 (0.07), residues: 15720 helix: 2.81 (0.07), residues: 5520 sheet: -0.58 (0.09), residues: 3720 loop : -1.07 (0.08), residues: 6480 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.001 TRP O 70 HIS 0.001 0.000 HIS p 53 PHE 0.012 0.001 PHE 2 11 TYR 0.009 0.001 TYR K 237 ARG 0.003 0.000 ARG Y 196 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 31440 Ramachandran restraints generated. 15720 Oldfield, 0 Emsley, 15720 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 31440 Ramachandran restraints generated. 15720 Oldfield, 0 Emsley, 15720 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 631 residues out of total 13980 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 79 poor density : 552 time to evaluate : 12.747 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: B 186 GLU cc_start: 0.7411 (OUTLIER) cc_final: 0.6742 (mp0) REVERT: F 186 GLU cc_start: 0.7411 (OUTLIER) cc_final: 0.6742 (mp0) REVERT: O 186 GLU cc_start: 0.7417 (OUTLIER) cc_final: 0.6753 (mp0) REVERT: S 186 GLU cc_start: 0.7417 (OUTLIER) cc_final: 0.6753 (mp0) REVERT: X 186 GLU cc_start: 0.7411 (OUTLIER) cc_final: 0.6742 (mp0) REVERT: 3 186 GLU cc_start: 0.7412 (OUTLIER) cc_final: 0.6749 (mp0) REVERT: 4 186 GLU cc_start: 0.7410 (OUTLIER) cc_final: 0.6745 (mp0) REVERT: a 186 GLU cc_start: 0.7418 (OUTLIER) cc_final: 0.6753 (mp0) REVERT: i 186 GLU cc_start: 0.7411 (OUTLIER) cc_final: 0.6745 (mp0) REVERT: m 186 GLU cc_start: 0.7412 (OUTLIER) cc_final: 0.6749 (mp0) REVERT: p 186 GLU cc_start: 0.7411 (OUTLIER) cc_final: 0.6745 (mp0) REVERT: t 186 GLU cc_start: 0.7412 (OUTLIER) cc_final: 0.6749 (mp0) outliers start: 79 outliers final: 43 residues processed: 624 average time/residue: 1.0974 time to fit residues: 1192.3461 Evaluate side-chains 583 residues out of total 13980 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 55 poor density : 528 time to evaluate : 12.007 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 139 GLU Chi-restraints excluded: chain B residue 139 GLU Chi-restraints excluded: chain B residue 186 GLU Chi-restraints excluded: chain D residue 139 GLU Chi-restraints excluded: chain F residue 139 GLU Chi-restraints excluded: chain F residue 186 GLU Chi-restraints excluded: chain H residue 139 GLU Chi-restraints excluded: chain J residue 139 GLU Chi-restraints excluded: chain L residue 139 GLU Chi-restraints excluded: chain N residue 139 GLU Chi-restraints excluded: chain O residue 139 GLU Chi-restraints excluded: chain O residue 186 GLU Chi-restraints excluded: chain P residue 139 GLU Chi-restraints excluded: chain R residue 139 GLU Chi-restraints excluded: chain S residue 139 GLU Chi-restraints excluded: chain S residue 186 GLU Chi-restraints excluded: chain U residue 139 GLU Chi-restraints excluded: chain W residue 139 GLU Chi-restraints excluded: chain X residue 139 GLU Chi-restraints excluded: chain X residue 186 GLU Chi-restraints excluded: chain 0 residue 139 GLU Chi-restraints excluded: chain 2 residue 139 GLU Chi-restraints excluded: chain 3 residue 139 GLU Chi-restraints excluded: chain 3 residue 181 ILE Chi-restraints excluded: chain 3 residue 186 GLU Chi-restraints excluded: chain 4 residue 139 GLU Chi-restraints excluded: chain 4 residue 181 ILE Chi-restraints excluded: chain 4 residue 186 GLU Chi-restraints excluded: chain 6 residue 139 GLU Chi-restraints excluded: chain 8 residue 139 GLU Chi-restraints excluded: chain 9 residue 139 GLU Chi-restraints excluded: chain a residue 139 GLU Chi-restraints excluded: chain a residue 181 ILE Chi-restraints excluded: chain a residue 186 GLU Chi-restraints excluded: chain c residue 139 GLU Chi-restraints excluded: chain f residue 139 GLU Chi-restraints excluded: chain h residue 139 GLU Chi-restraints excluded: chain i residue 139 GLU Chi-restraints excluded: chain i residue 181 ILE Chi-restraints excluded: chain i residue 186 GLU Chi-restraints excluded: chain j residue 139 GLU Chi-restraints excluded: chain l residue 139 GLU Chi-restraints excluded: chain m residue 139 GLU Chi-restraints excluded: chain m residue 181 ILE Chi-restraints excluded: chain m residue 186 GLU Chi-restraints excluded: chain o residue 139 GLU Chi-restraints excluded: chain p residue 139 GLU Chi-restraints excluded: chain p residue 181 ILE Chi-restraints excluded: chain p residue 186 GLU Chi-restraints excluded: chain r residue 139 GLU Chi-restraints excluded: chain t residue 139 GLU Chi-restraints excluded: chain t residue 181 ILE Chi-restraints excluded: chain t residue 186 GLU Chi-restraints excluded: chain v residue 139 GLU Chi-restraints excluded: chain x residue 139 GLU Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1560 random chunks: chunk 1455 optimal weight: 0.9990 chunk 170 optimal weight: 5.9990 chunk 859 optimal weight: 0.8980 chunk 1102 optimal weight: 1.9990 chunk 854 optimal weight: 2.9990 chunk 1270 optimal weight: 0.9980 chunk 842 optimal weight: 1.9990 chunk 1503 optimal weight: 4.9990 chunk 940 optimal weight: 6.9990 chunk 916 optimal weight: 0.8980 chunk 694 optimal weight: 0.7980 overall best weight: 0.9182 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 18 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 18 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 18 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 18 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 18 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 18 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 18 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 18 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 18 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 18 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 18 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 18 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8562 moved from start: 0.1557 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.020 132900 Z= 0.157 Angle : 0.489 9.512 179700 Z= 0.229 Chirality : 0.041 0.134 19740 Planarity : 0.003 0.034 22860 Dihedral : 5.754 58.920 17640 Min Nonbonded Distance : 2.313 Molprobity Statistics. All-atom Clashscore : 8.01 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.43 % Favored : 95.57 % Rotamer: Outliers : 0.57 % Allowed : 12.83 % Favored : 86.60 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.89 (0.07), residues: 15720 helix: 3.01 (0.07), residues: 5520 sheet: -0.71 (0.09), residues: 3780 loop : -0.74 (0.08), residues: 6420 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.001 TRP b 48 HIS 0.001 0.000 HIS 3 53 PHE 0.007 0.001 PHE g 248 TYR 0.007 0.001 TYR t 237 ARG 0.002 0.000 ARG v 196 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 31440 Ramachandran restraints generated. 15720 Oldfield, 0 Emsley, 15720 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 31440 Ramachandran restraints generated. 15720 Oldfield, 0 Emsley, 15720 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 702 residues out of total 13980 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 79 poor density : 623 time to evaluate : 12.188 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: A 186 GLU cc_start: 0.7315 (OUTLIER) cc_final: 0.6404 (mp0) REVERT: J 186 GLU cc_start: 0.7315 (OUTLIER) cc_final: 0.6404 (mp0) REVERT: N 186 GLU cc_start: 0.7311 (OUTLIER) cc_final: 0.6402 (mp0) REVERT: R 186 GLU cc_start: 0.7311 (OUTLIER) cc_final: 0.6402 (mp0) REVERT: W 186 GLU cc_start: 0.7315 (OUTLIER) cc_final: 0.6404 (mp0) REVERT: 2 186 GLU cc_start: 0.7322 (OUTLIER) cc_final: 0.6410 (mp0) REVERT: 8 186 GLU cc_start: 0.7319 (OUTLIER) cc_final: 0.6405 (mp0) REVERT: 9 186 GLU cc_start: 0.7311 (OUTLIER) cc_final: 0.6402 (mp0) REVERT: h 186 GLU cc_start: 0.7319 (OUTLIER) cc_final: 0.6405 (mp0) REVERT: l 186 GLU cc_start: 0.7322 (OUTLIER) cc_final: 0.6410 (mp0) REVERT: o 186 GLU cc_start: 0.7319 (OUTLIER) cc_final: 0.6405 (mp0) REVERT: x 186 GLU cc_start: 0.7322 (OUTLIER) cc_final: 0.6410 (mp0) outliers start: 79 outliers final: 36 residues processed: 695 average time/residue: 1.0744 time to fit residues: 1311.8216 Evaluate side-chains 636 residues out of total 13980 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 48 poor density : 588 time to evaluate : 12.214 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 139 GLU Chi-restraints excluded: chain A residue 186 GLU Chi-restraints excluded: chain B residue 186 GLU Chi-restraints excluded: chain D residue 139 GLU Chi-restraints excluded: chain F residue 186 GLU Chi-restraints excluded: chain H residue 139 GLU Chi-restraints excluded: chain J residue 139 GLU Chi-restraints excluded: chain J residue 186 GLU Chi-restraints excluded: chain L residue 139 GLU Chi-restraints excluded: chain N residue 139 GLU Chi-restraints excluded: chain N residue 186 GLU Chi-restraints excluded: chain O residue 186 GLU Chi-restraints excluded: chain P residue 139 GLU Chi-restraints excluded: chain R residue 139 GLU Chi-restraints excluded: chain R residue 186 GLU Chi-restraints excluded: chain S residue 186 GLU Chi-restraints excluded: chain U residue 139 GLU Chi-restraints excluded: chain W residue 139 GLU Chi-restraints excluded: chain W residue 186 GLU Chi-restraints excluded: chain X residue 186 GLU Chi-restraints excluded: chain 0 residue 139 GLU Chi-restraints excluded: chain 2 residue 139 GLU Chi-restraints excluded: chain 2 residue 186 GLU Chi-restraints excluded: chain 3 residue 186 GLU Chi-restraints excluded: chain 4 residue 186 GLU Chi-restraints excluded: chain 6 residue 139 GLU Chi-restraints excluded: chain 8 residue 139 GLU Chi-restraints excluded: chain 8 residue 186 GLU Chi-restraints excluded: chain 9 residue 139 GLU Chi-restraints excluded: chain 9 residue 186 GLU Chi-restraints excluded: chain a residue 186 GLU Chi-restraints excluded: chain c residue 139 GLU Chi-restraints excluded: chain f residue 139 GLU Chi-restraints excluded: chain h residue 139 GLU Chi-restraints excluded: chain h residue 186 GLU Chi-restraints excluded: chain i residue 186 GLU Chi-restraints excluded: chain j residue 139 GLU Chi-restraints excluded: chain l residue 139 GLU Chi-restraints excluded: chain l residue 186 GLU Chi-restraints excluded: chain m residue 186 GLU Chi-restraints excluded: chain o residue 139 GLU Chi-restraints excluded: chain o residue 186 GLU Chi-restraints excluded: chain p residue 186 GLU Chi-restraints excluded: chain r residue 139 GLU Chi-restraints excluded: chain t residue 186 GLU Chi-restraints excluded: chain v residue 139 GLU Chi-restraints excluded: chain x residue 139 GLU Chi-restraints excluded: chain x residue 186 GLU Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1560 random chunks: chunk 930 optimal weight: 6.9990 chunk 600 optimal weight: 4.9990 chunk 898 optimal weight: 3.9990 chunk 452 optimal weight: 2.9990 chunk 295 optimal weight: 5.9990 chunk 291 optimal weight: 8.9990 chunk 955 optimal weight: 4.9990 chunk 1024 optimal weight: 2.9990 chunk 743 optimal weight: 0.9980 chunk 140 optimal weight: 4.9990 chunk 1181 optimal weight: 8.9990 overall best weight: 3.1988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8630 moved from start: 0.1590 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.033 132900 Z= 0.373 Angle : 0.596 8.946 179700 Z= 0.277 Chirality : 0.044 0.142 19740 Planarity : 0.003 0.032 22860 Dihedral : 6.059 59.967 17640 Min Nonbonded Distance : 2.320 Molprobity Statistics. All-atom Clashscore : 7.51 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.50 % Favored : 94.50 % Rotamer: Outliers : 0.73 % Allowed : 12.93 % Favored : 86.34 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.72 (0.07), residues: 15720 helix: 2.85 (0.07), residues: 5520 sheet: -0.60 (0.09), residues: 3720 loop : -0.98 (0.08), residues: 6480 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.006 0.001 TRP k 48 HIS 0.001 0.000 HIS c 190 PHE 0.011 0.001 PHE R 11 TYR 0.010 0.001 TYR K 237 ARG 0.003 0.000 ARG u 196 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 31440 Ramachandran restraints generated. 15720 Oldfield, 0 Emsley, 15720 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 31440 Ramachandran restraints generated. 15720 Oldfield, 0 Emsley, 15720 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 666 residues out of total 13980 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 102 poor density : 564 time to evaluate : 10.972 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: A 186 GLU cc_start: 0.7390 (OUTLIER) cc_final: 0.6416 (mp0) REVERT: B 186 GLU cc_start: 0.7351 (OUTLIER) cc_final: 0.6820 (mp0) REVERT: F 186 GLU cc_start: 0.7351 (OUTLIER) cc_final: 0.6820 (mp0) REVERT: J 186 GLU cc_start: 0.7390 (OUTLIER) cc_final: 0.6416 (mp0) REVERT: N 186 GLU cc_start: 0.7388 (OUTLIER) cc_final: 0.6417 (mp0) REVERT: O 186 GLU cc_start: 0.7354 (OUTLIER) cc_final: 0.6821 (mp0) REVERT: R 186 GLU cc_start: 0.7388 (OUTLIER) cc_final: 0.6417 (mp0) REVERT: S 186 GLU cc_start: 0.7354 (OUTLIER) cc_final: 0.6821 (mp0) REVERT: W 186 GLU cc_start: 0.7390 (OUTLIER) cc_final: 0.6415 (mp0) REVERT: X 186 GLU cc_start: 0.7351 (OUTLIER) cc_final: 0.6820 (mp0) REVERT: 2 186 GLU cc_start: 0.7396 (OUTLIER) cc_final: 0.6421 (mp0) REVERT: 3 186 GLU cc_start: 0.7356 (OUTLIER) cc_final: 0.6822 (mp0) REVERT: 4 186 GLU cc_start: 0.7349 (OUTLIER) cc_final: 0.6820 (mp0) REVERT: 8 186 GLU cc_start: 0.7391 (OUTLIER) cc_final: 0.6414 (mp0) REVERT: 9 186 GLU cc_start: 0.7389 (OUTLIER) cc_final: 0.6417 (mp0) REVERT: a 186 GLU cc_start: 0.7355 (OUTLIER) cc_final: 0.6822 (mp0) REVERT: h 186 GLU cc_start: 0.7391 (OUTLIER) cc_final: 0.6414 (mp0) REVERT: i 186 GLU cc_start: 0.7349 (OUTLIER) cc_final: 0.6820 (mp0) REVERT: l 186 GLU cc_start: 0.7396 (OUTLIER) cc_final: 0.6421 (mp0) REVERT: m 186 GLU cc_start: 0.7355 (OUTLIER) cc_final: 0.6822 (mp0) REVERT: o 186 GLU cc_start: 0.7391 (OUTLIER) cc_final: 0.6413 (mp0) REVERT: p 186 GLU cc_start: 0.7349 (OUTLIER) cc_final: 0.6820 (mp0) REVERT: t 186 GLU cc_start: 0.7356 (OUTLIER) cc_final: 0.6822 (mp0) REVERT: x 186 GLU cc_start: 0.7397 (OUTLIER) cc_final: 0.6421 (mp0) outliers start: 102 outliers final: 54 residues processed: 659 average time/residue: 1.0611 time to fit residues: 1236.6412 Evaluate side-chains 630 residues out of total 13980 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 78 poor density : 552 time to evaluate : 11.991 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 126 CYS Chi-restraints excluded: chain A residue 139 GLU Chi-restraints excluded: chain A residue 186 GLU Chi-restraints excluded: chain B residue 139 GLU Chi-restraints excluded: chain B residue 186 GLU Chi-restraints excluded: chain D residue 139 GLU Chi-restraints excluded: chain F residue 139 GLU Chi-restraints excluded: chain F residue 186 GLU Chi-restraints excluded: chain H residue 139 GLU Chi-restraints excluded: chain J residue 126 CYS Chi-restraints excluded: chain J residue 139 GLU Chi-restraints excluded: chain J residue 186 GLU Chi-restraints excluded: chain L residue 139 GLU Chi-restraints excluded: chain N residue 126 CYS Chi-restraints excluded: chain N residue 139 GLU Chi-restraints excluded: chain N residue 186 GLU Chi-restraints excluded: chain O residue 139 GLU Chi-restraints excluded: chain O residue 186 GLU Chi-restraints excluded: chain P residue 139 GLU Chi-restraints excluded: chain R residue 126 CYS Chi-restraints excluded: chain R residue 139 GLU Chi-restraints excluded: chain R residue 186 GLU Chi-restraints excluded: chain S residue 139 GLU Chi-restraints excluded: chain S residue 186 GLU Chi-restraints excluded: chain U residue 139 GLU Chi-restraints excluded: chain W residue 126 CYS Chi-restraints excluded: chain W residue 139 GLU Chi-restraints excluded: chain W residue 186 GLU Chi-restraints excluded: chain X residue 139 GLU Chi-restraints excluded: chain X residue 186 GLU Chi-restraints excluded: chain 0 residue 139 GLU Chi-restraints excluded: chain 2 residue 126 CYS Chi-restraints excluded: chain 2 residue 139 GLU Chi-restraints excluded: chain 2 residue 186 GLU Chi-restraints excluded: chain 3 residue 139 GLU Chi-restraints excluded: chain 3 residue 181 ILE Chi-restraints excluded: chain 3 residue 186 GLU Chi-restraints excluded: chain 4 residue 139 GLU Chi-restraints excluded: chain 4 residue 181 ILE Chi-restraints excluded: chain 4 residue 186 GLU Chi-restraints excluded: chain 6 residue 139 GLU Chi-restraints excluded: chain 8 residue 126 CYS Chi-restraints excluded: chain 8 residue 139 GLU Chi-restraints excluded: chain 8 residue 186 GLU Chi-restraints excluded: chain 9 residue 126 CYS Chi-restraints excluded: chain 9 residue 139 GLU Chi-restraints excluded: chain 9 residue 186 GLU Chi-restraints excluded: chain a residue 139 GLU Chi-restraints excluded: chain a residue 181 ILE Chi-restraints excluded: chain a residue 186 GLU Chi-restraints excluded: chain c residue 139 GLU Chi-restraints excluded: chain f residue 139 GLU Chi-restraints excluded: chain h residue 139 GLU Chi-restraints excluded: chain h residue 186 GLU Chi-restraints excluded: chain i residue 139 GLU Chi-restraints excluded: chain i residue 181 ILE Chi-restraints excluded: chain i residue 186 GLU Chi-restraints excluded: chain j residue 139 GLU Chi-restraints excluded: chain l residue 126 CYS Chi-restraints excluded: chain l residue 139 GLU Chi-restraints excluded: chain l residue 186 GLU Chi-restraints excluded: chain m residue 139 GLU Chi-restraints excluded: chain m residue 181 ILE Chi-restraints excluded: chain m residue 186 GLU Chi-restraints excluded: chain o residue 126 CYS Chi-restraints excluded: chain o residue 139 GLU Chi-restraints excluded: chain o residue 186 GLU Chi-restraints excluded: chain p residue 139 GLU Chi-restraints excluded: chain p residue 181 ILE Chi-restraints excluded: chain p residue 186 GLU Chi-restraints excluded: chain r residue 139 GLU Chi-restraints excluded: chain t residue 139 GLU Chi-restraints excluded: chain t residue 181 ILE Chi-restraints excluded: chain t residue 186 GLU Chi-restraints excluded: chain v residue 139 GLU Chi-restraints excluded: chain x residue 126 CYS Chi-restraints excluded: chain x residue 139 GLU Chi-restraints excluded: chain x residue 186 GLU Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1560 random chunks: chunk 1367 optimal weight: 4.9990 chunk 1440 optimal weight: 2.9990 chunk 1314 optimal weight: 4.9990 chunk 1401 optimal weight: 6.9990 chunk 843 optimal weight: 2.9990 chunk 610 optimal weight: 3.9990 chunk 1100 optimal weight: 0.7980 chunk 429 optimal weight: 0.9980 chunk 1266 optimal weight: 6.9990 chunk 1325 optimal weight: 2.9990 chunk 1396 optimal weight: 0.7980 overall best weight: 1.7184 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8596 moved from start: 0.1591 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.025 132900 Z= 0.227 Angle : 0.526 9.266 179700 Z= 0.244 Chirality : 0.042 0.138 19740 Planarity : 0.003 0.031 22860 Dihedral : 5.907 59.114 17640 Min Nonbonded Distance : 2.324 Molprobity Statistics. All-atom Clashscore : 7.59 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.66 % Favored : 95.34 % Rotamer: Outliers : 0.55 % Allowed : 13.43 % Favored : 86.02 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.80 (0.07), residues: 15720 helix: 2.96 (0.07), residues: 5520 sheet: -0.71 (0.09), residues: 3780 loop : -0.85 (0.08), residues: 6420 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.007 0.001 TRP G 48 HIS 0.001 0.000 HIS V 190 PHE 0.008 0.001 PHE 7 248 TYR 0.008 0.001 TYR L 237 ARG 0.002 0.000 ARG u 196 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 31440 Ramachandran restraints generated. 15720 Oldfield, 0 Emsley, 15720 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 31440 Ramachandran restraints generated. 15720 Oldfield, 0 Emsley, 15720 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 665 residues out of total 13980 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 77 poor density : 588 time to evaluate : 12.201 Fit side-chains REVERT: A 186 GLU cc_start: 0.7363 (OUTLIER) cc_final: 0.6474 (mp0) REVERT: J 186 GLU cc_start: 0.7353 (OUTLIER) cc_final: 0.6416 (mp0) REVERT: N 186 GLU cc_start: 0.7358 (OUTLIER) cc_final: 0.6473 (mp0) REVERT: R 186 GLU cc_start: 0.7358 (OUTLIER) cc_final: 0.6473 (mp0) REVERT: W 186 GLU cc_start: 0.7363 (OUTLIER) cc_final: 0.6474 (mp0) REVERT: 2 186 GLU cc_start: 0.7367 (OUTLIER) cc_final: 0.6478 (mp0) REVERT: 3 186 GLU cc_start: 0.7309 (OUTLIER) cc_final: 0.6812 (mp0) REVERT: 4 186 GLU cc_start: 0.7309 (OUTLIER) cc_final: 0.6810 (mp0) REVERT: 8 186 GLU cc_start: 0.7361 (OUTLIER) cc_final: 0.6472 (mp0) REVERT: 9 186 GLU cc_start: 0.7358 (OUTLIER) cc_final: 0.6472 (mp0) REVERT: a 186 GLU cc_start: 0.7312 (OUTLIER) cc_final: 0.6813 (mp0) REVERT: h 186 GLU cc_start: 0.7362 (OUTLIER) cc_final: 0.6472 (mp0) REVERT: i 186 GLU cc_start: 0.7309 (OUTLIER) cc_final: 0.6811 (mp0) REVERT: l 186 GLU cc_start: 0.7367 (OUTLIER) cc_final: 0.6478 (mp0) REVERT: m 186 GLU cc_start: 0.7308 (OUTLIER) cc_final: 0.6812 (mp0) REVERT: o 186 GLU cc_start: 0.7361 (OUTLIER) cc_final: 0.6471 (mp0) REVERT: p 186 GLU cc_start: 0.7310 (OUTLIER) cc_final: 0.6811 (mp0) REVERT: t 186 GLU cc_start: 0.7309 (OUTLIER) cc_final: 0.6812 (mp0) REVERT: x 186 GLU cc_start: 0.7368 (OUTLIER) cc_final: 0.6478 (mp0) outliers start: 77 outliers final: 43 residues processed: 658 average time/residue: 1.0459 time to fit residues: 1220.8337 Evaluate side-chains 614 residues out of total 13980 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 62 poor density : 552 time to evaluate : 12.017 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 139 GLU Chi-restraints excluded: chain A residue 186 GLU Chi-restraints excluded: chain B residue 139 GLU Chi-restraints excluded: chain D residue 139 GLU Chi-restraints excluded: chain F residue 139 GLU Chi-restraints excluded: chain H residue 139 GLU Chi-restraints excluded: chain J residue 139 GLU Chi-restraints excluded: chain J residue 186 GLU Chi-restraints excluded: chain L residue 139 GLU Chi-restraints excluded: chain N residue 139 GLU Chi-restraints excluded: chain N residue 186 GLU Chi-restraints excluded: chain O residue 139 GLU Chi-restraints excluded: chain P residue 139 GLU Chi-restraints excluded: chain R residue 139 GLU Chi-restraints excluded: chain R residue 186 GLU Chi-restraints excluded: chain S residue 139 GLU Chi-restraints excluded: chain U residue 139 GLU Chi-restraints excluded: chain W residue 139 GLU Chi-restraints excluded: chain W residue 186 GLU Chi-restraints excluded: chain X residue 139 GLU Chi-restraints excluded: chain 0 residue 139 GLU Chi-restraints excluded: chain 2 residue 139 GLU Chi-restraints excluded: chain 2 residue 186 GLU Chi-restraints excluded: chain 3 residue 139 GLU Chi-restraints excluded: chain 3 residue 181 ILE Chi-restraints excluded: chain 3 residue 186 GLU Chi-restraints excluded: chain 4 residue 139 GLU Chi-restraints excluded: chain 4 residue 181 ILE Chi-restraints excluded: chain 4 residue 186 GLU Chi-restraints excluded: chain 6 residue 139 GLU Chi-restraints excluded: chain 8 residue 139 GLU Chi-restraints excluded: chain 8 residue 186 GLU Chi-restraints excluded: chain 9 residue 139 GLU Chi-restraints excluded: chain 9 residue 186 GLU Chi-restraints excluded: chain a residue 139 GLU Chi-restraints excluded: chain a residue 181 ILE Chi-restraints excluded: chain a residue 186 GLU Chi-restraints excluded: chain c residue 139 GLU Chi-restraints excluded: chain f residue 139 GLU Chi-restraints excluded: chain h residue 139 GLU Chi-restraints excluded: chain h residue 186 GLU Chi-restraints excluded: chain i residue 139 GLU Chi-restraints excluded: chain i residue 181 ILE Chi-restraints excluded: chain i residue 186 GLU Chi-restraints excluded: chain j residue 139 GLU Chi-restraints excluded: chain l residue 139 GLU Chi-restraints excluded: chain l residue 186 GLU Chi-restraints excluded: chain m residue 139 GLU Chi-restraints excluded: chain m residue 181 ILE Chi-restraints excluded: chain m residue 186 GLU Chi-restraints excluded: chain o residue 139 GLU Chi-restraints excluded: chain o residue 186 GLU Chi-restraints excluded: chain p residue 139 GLU Chi-restraints excluded: chain p residue 181 ILE Chi-restraints excluded: chain p residue 186 GLU Chi-restraints excluded: chain r residue 139 GLU Chi-restraints excluded: chain t residue 139 GLU Chi-restraints excluded: chain t residue 181 ILE Chi-restraints excluded: chain t residue 186 GLU Chi-restraints excluded: chain v residue 139 GLU Chi-restraints excluded: chain x residue 139 GLU Chi-restraints excluded: chain x residue 186 GLU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1560 random chunks: chunk 920 optimal weight: 0.9990 chunk 1481 optimal weight: 0.9990 chunk 904 optimal weight: 4.9990 chunk 702 optimal weight: 0.8980 chunk 1029 optimal weight: 1.9990 chunk 1554 optimal weight: 3.9990 chunk 1430 optimal weight: 4.9990 chunk 1237 optimal weight: 5.9990 chunk 128 optimal weight: 5.9990 chunk 955 optimal weight: 0.9980 chunk 758 optimal weight: 0.8980 overall best weight: 0.9584 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 18 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 65 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 18 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 65 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 18 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 18 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 65 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 18 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 65 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 18 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 18 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 65 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 18 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 18 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 18 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 65 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 18 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 65 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 5 18 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 18 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 65 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 18 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 18 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 18 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 65 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 65 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 18 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** p 65 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 18 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 18 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 65 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 18 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8562 moved from start: 0.1650 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.021 132900 Z= 0.158 Angle : 0.487 9.640 179700 Z= 0.227 Chirality : 0.040 0.135 19740 Planarity : 0.003 0.031 22860 Dihedral : 5.714 58.919 17640 Min Nonbonded Distance : 2.330 Molprobity Statistics. All-atom Clashscore : 7.53 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.50 % Favored : 95.50 % Rotamer: Outliers : 0.54 % Allowed : 13.55 % Favored : 85.91 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.95 (0.07), residues: 15720 helix: 3.08 (0.07), residues: 5520 sheet: -0.74 (0.09), residues: 3780 loop : -0.68 (0.08), residues: 6420 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.007 0.001 TRP G 48 HIS 0.001 0.000 HIS h 190 PHE 0.008 0.001 PHE I 248 TYR 0.007 0.001 TYR 6 237 ARG 0.002 0.000 ARG u 196 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 31440 Ramachandran restraints generated. 15720 Oldfield, 0 Emsley, 15720 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 31440 Ramachandran restraints generated. 15720 Oldfield, 0 Emsley, 15720 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 665 residues out of total 13980 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 76 poor density : 589 time to evaluate : 12.175 Fit side-chains REVERT: A 186 GLU cc_start: 0.7313 (OUTLIER) cc_final: 0.6398 (mp0) REVERT: J 186 GLU cc_start: 0.7313 (OUTLIER) cc_final: 0.6398 (mp0) REVERT: N 186 GLU cc_start: 0.7307 (OUTLIER) cc_final: 0.6394 (mp0) REVERT: R 186 GLU cc_start: 0.7307 (OUTLIER) cc_final: 0.6394 (mp0) REVERT: W 186 GLU cc_start: 0.7313 (OUTLIER) cc_final: 0.6398 (mp0) REVERT: 2 186 GLU cc_start: 0.7319 (OUTLIER) cc_final: 0.6404 (mp0) REVERT: 8 186 GLU cc_start: 0.7311 (OUTLIER) cc_final: 0.6400 (mp0) REVERT: 9 186 GLU cc_start: 0.7307 (OUTLIER) cc_final: 0.6394 (mp0) REVERT: h 186 GLU cc_start: 0.7312 (OUTLIER) cc_final: 0.6399 (mp0) REVERT: l 186 GLU cc_start: 0.7319 (OUTLIER) cc_final: 0.6403 (mp0) REVERT: o 186 GLU cc_start: 0.7311 (OUTLIER) cc_final: 0.6400 (mp0) REVERT: x 186 GLU cc_start: 0.7319 (OUTLIER) cc_final: 0.6403 (mp0) outliers start: 76 outliers final: 36 residues processed: 658 average time/residue: 1.0445 time to fit residues: 1220.9125 Evaluate side-chains 624 residues out of total 13980 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 48 poor density : 576 time to evaluate : 11.957 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 139 GLU Chi-restraints excluded: chain A residue 186 GLU Chi-restraints excluded: chain B residue 139 GLU Chi-restraints excluded: chain D residue 139 GLU Chi-restraints excluded: chain F residue 139 GLU Chi-restraints excluded: chain H residue 139 GLU Chi-restraints excluded: chain J residue 139 GLU Chi-restraints excluded: chain J residue 186 GLU Chi-restraints excluded: chain L residue 139 GLU Chi-restraints excluded: chain N residue 139 GLU Chi-restraints excluded: chain N residue 186 GLU Chi-restraints excluded: chain O residue 139 GLU Chi-restraints excluded: chain P residue 139 GLU Chi-restraints excluded: chain R residue 139 GLU Chi-restraints excluded: chain R residue 186 GLU Chi-restraints excluded: chain S residue 139 GLU Chi-restraints excluded: chain U residue 139 GLU Chi-restraints excluded: chain W residue 139 GLU Chi-restraints excluded: chain W residue 186 GLU Chi-restraints excluded: chain X residue 139 GLU Chi-restraints excluded: chain 0 residue 139 GLU Chi-restraints excluded: chain 2 residue 139 GLU Chi-restraints excluded: chain 2 residue 186 GLU Chi-restraints excluded: chain 3 residue 139 GLU Chi-restraints excluded: chain 4 residue 139 GLU Chi-restraints excluded: chain 6 residue 139 GLU Chi-restraints excluded: chain 8 residue 139 GLU Chi-restraints excluded: chain 8 residue 186 GLU Chi-restraints excluded: chain 9 residue 139 GLU Chi-restraints excluded: chain 9 residue 186 GLU Chi-restraints excluded: chain a residue 139 GLU Chi-restraints excluded: chain c residue 139 GLU Chi-restraints excluded: chain f residue 139 GLU Chi-restraints excluded: chain h residue 139 GLU Chi-restraints excluded: chain h residue 186 GLU Chi-restraints excluded: chain i residue 139 GLU Chi-restraints excluded: chain j residue 139 GLU Chi-restraints excluded: chain l residue 139 GLU Chi-restraints excluded: chain l residue 186 GLU Chi-restraints excluded: chain m residue 139 GLU Chi-restraints excluded: chain o residue 139 GLU Chi-restraints excluded: chain o residue 186 GLU Chi-restraints excluded: chain p residue 139 GLU Chi-restraints excluded: chain r residue 139 GLU Chi-restraints excluded: chain t residue 139 GLU Chi-restraints excluded: chain v residue 139 GLU Chi-restraints excluded: chain x residue 139 GLU Chi-restraints excluded: chain x residue 186 GLU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1560 random chunks: chunk 983 optimal weight: 0.9990 chunk 1318 optimal weight: 0.3980 chunk 379 optimal weight: 0.7980 chunk 1141 optimal weight: 4.9990 chunk 182 optimal weight: 5.9990 chunk 343 optimal weight: 8.9990 chunk 1239 optimal weight: 3.9990 chunk 518 optimal weight: 6.9990 chunk 1272 optimal weight: 6.9990 chunk 156 optimal weight: 0.0020 chunk 228 optimal weight: 6.9990 overall best weight: 1.2392 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** a 18 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 18 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3164 r_free = 0.3164 target = 0.095617 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 38)----------------| | r_work = 0.2963 r_free = 0.2963 target = 0.083424 restraints weight = 200790.694| |-----------------------------------------------------------------------------| r_work (start): 0.2937 rms_B_bonded: 1.58 r_work: 0.2815 rms_B_bonded: 2.13 restraints_weight: 0.5000 r_work: 0.2681 rms_B_bonded: 3.61 restraints_weight: 0.2500 r_work (final): 0.2681 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8836 moved from start: 0.1659 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.021 132900 Z= 0.180 Angle : 0.497 9.577 179700 Z= 0.231 Chirality : 0.041 0.137 19740 Planarity : 0.003 0.032 22860 Dihedral : 5.704 59.542 17640 Min Nonbonded Distance : 2.331 Molprobity Statistics. All-atom Clashscore : 7.06 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.27 % Favored : 95.73 % Rotamer: Outliers : 0.34 % Allowed : 13.58 % Favored : 86.07 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.97 (0.07), residues: 15720 helix: 3.10 (0.07), residues: 5520 sheet: -0.73 (0.09), residues: 3780 loop : -0.67 (0.08), residues: 6420 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.007 0.001 TRP G 48 HIS 0.001 0.000 HIS U 190 PHE 0.007 0.001 PHE 1 248 TYR 0.007 0.001 TYR B 237 ARG 0.002 0.000 ARG J 202 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 23900.64 seconds wall clock time: 423 minutes 0.56 seconds (25380.56 seconds total)