Starting phenix.real_space_refine on Thu Mar 14 20:36:22 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7p1t_13164/03_2024/7p1t_13164.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7p1t_13164/03_2024/7p1t_13164.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=2.29 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7p1t_13164/03_2024/7p1t_13164.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7p1t_13164/03_2024/7p1t_13164.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7p1t_13164/03_2024/7p1t_13164.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7p1t_13164/03_2024/7p1t_13164.pdb" } resolution = 2.29 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= 0.438 sd= 1.797 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 4 Type Number sf(0) Gaussians S 120 5.16 5 C 76680 2.51 5 N 21240 2.21 5 O 24000 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "A GLU 22": "OE1" <-> "OE2" Residue "A TYR 178": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A GLU 193": "OE1" <-> "OE2" Residue "B GLU 22": "OE1" <-> "OE2" Residue "B TYR 178": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B GLU 193": "OE1" <-> "OE2" Residue "C GLU 22": "OE1" <-> "OE2" Residue "C TYR 178": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C GLU 193": "OE1" <-> "OE2" Residue "D GLU 22": "OE1" <-> "OE2" Residue "D TYR 178": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D GLU 193": "OE1" <-> "OE2" Residue "E ASP 7": "OD1" <-> "OD2" Residue "E GLU 22": "OE1" <-> "OE2" Residue "E TYR 178": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E GLU 193": "OE1" <-> "OE2" Residue "F GLU 22": "OE1" <-> "OE2" Residue "F TYR 178": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F GLU 193": "OE1" <-> "OE2" Residue "G ASP 7": "OD1" <-> "OD2" Residue "G GLU 22": "OE1" <-> "OE2" Residue "G TYR 178": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G GLU 193": "OE1" <-> "OE2" Residue "H GLU 22": "OE1" <-> "OE2" Residue "H TYR 178": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H GLU 193": "OE1" <-> "OE2" Residue "I GLU 22": "OE1" <-> "OE2" Residue "I TYR 178": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I GLU 193": "OE1" <-> "OE2" Residue "J GLU 22": "OE1" <-> "OE2" Residue "J TYR 178": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J GLU 193": "OE1" <-> "OE2" Residue "K ASP 7": "OD1" <-> "OD2" Residue "K GLU 22": "OE1" <-> "OE2" Residue "K TYR 178": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K GLU 193": "OE1" <-> "OE2" Residue "L GLU 22": "OE1" <-> "OE2" Residue "L TYR 178": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L GLU 193": "OE1" <-> "OE2" Residue "M GLU 22": "OE1" <-> "OE2" Residue "M TYR 178": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M GLU 193": "OE1" <-> "OE2" Residue "N ASP 7": "OD1" <-> "OD2" Residue "N GLU 22": "OE1" <-> "OE2" Residue "N TYR 178": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N GLU 193": "OE1" <-> "OE2" Residue "O GLU 22": "OE1" <-> "OE2" Residue "O TYR 178": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O GLU 193": "OE1" <-> "OE2" Residue "P GLU 22": "OE1" <-> "OE2" Residue "P TYR 178": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P GLU 193": "OE1" <-> "OE2" Residue "Q GLU 22": "OE1" <-> "OE2" Residue "Q TYR 178": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q GLU 193": "OE1" <-> "OE2" Residue "R GLU 22": "OE1" <-> "OE2" Residue "R TYR 178": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R GLU 193": "OE1" <-> "OE2" Residue "S GLU 22": "OE1" <-> "OE2" Residue "S TYR 178": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S GLU 193": "OE1" <-> "OE2" Residue "T ASP 7": "OD1" <-> "OD2" Residue "T GLU 22": "OE1" <-> "OE2" Residue "T TYR 178": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T GLU 193": "OE1" <-> "OE2" Residue "U GLU 22": "OE1" <-> "OE2" Residue "U TYR 178": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U GLU 193": "OE1" <-> "OE2" Residue "V GLU 22": "OE1" <-> "OE2" Residue "V TYR 178": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V GLU 193": "OE1" <-> "OE2" Residue "W GLU 22": "OE1" <-> "OE2" Residue "W TYR 178": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W GLU 193": "OE1" <-> "OE2" Residue "X GLU 22": "OE1" <-> "OE2" Residue "X TYR 178": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X GLU 193": "OE1" <-> "OE2" Residue "Y GLU 22": "OE1" <-> "OE2" Residue "Y TYR 178": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y GLU 193": "OE1" <-> "OE2" Residue "Z GLU 22": "OE1" <-> "OE2" Residue "Z TYR 178": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z GLU 193": "OE1" <-> "OE2" Residue "AA GLU 22": "OE1" <-> "OE2" Residue "AA TYR 178": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AA GLU 193": "OE1" <-> "OE2" Residue "BA GLU 22": "OE1" <-> "OE2" Residue "BA TYR 178": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BA GLU 193": "OE1" <-> "OE2" Residue "CA ASP 7": "OD1" <-> "OD2" Residue "CA GLU 22": "OE1" <-> "OE2" Residue "CA TYR 178": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "CA GLU 193": "OE1" <-> "OE2" Residue "DA GLU 22": "OE1" <-> "OE2" Residue "DA TYR 178": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DA GLU 193": "OE1" <-> "OE2" Residue "EA GLU 22": "OE1" <-> "OE2" Residue "EA TYR 178": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "EA GLU 193": "OE1" <-> "OE2" Residue "FA GLU 22": "OE1" <-> "OE2" Residue "FA TYR 178": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "FA GLU 193": "OE1" <-> "OE2" Residue "GA GLU 22": "OE1" <-> "OE2" Residue "GA TYR 178": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "GA GLU 193": "OE1" <-> "OE2" Residue "HA ASP 7": "OD1" <-> "OD2" Residue "HA GLU 22": "OE1" <-> "OE2" Residue "HA TYR 178": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "HA GLU 193": "OE1" <-> "OE2" Residue "IA GLU 22": "OE1" <-> "OE2" Residue "IA TYR 178": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "IA GLU 193": "OE1" <-> "OE2" Residue "JA GLU 22": "OE1" <-> "OE2" Residue "JA TYR 178": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "JA GLU 193": "OE1" <-> "OE2" Residue "KA GLU 22": "OE1" <-> "OE2" Residue "KA TYR 178": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "KA GLU 193": "OE1" <-> "OE2" Residue "LA GLU 22": "OE1" <-> "OE2" Residue "LA TYR 178": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "LA GLU 193": "OE1" <-> "OE2" Residue "MA GLU 22": "OE1" <-> "OE2" Residue "MA TYR 178": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "MA GLU 193": "OE1" <-> "OE2" Residue "NA GLU 22": "OE1" <-> "OE2" Residue "NA TYR 178": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "NA GLU 193": "OE1" <-> "OE2" Residue "OA GLU 22": "OE1" <-> "OE2" Residue "OA TYR 178": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "OA GLU 193": "OE1" <-> "OE2" Residue "PA GLU 22": "OE1" <-> "OE2" Residue "PA TYR 178": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "PA GLU 193": "OE1" <-> "OE2" Residue "QA GLU 22": "OE1" <-> "OE2" Residue "QA TYR 178": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "QA GLU 193": "OE1" <-> "OE2" Residue "RA GLU 22": "OE1" <-> "OE2" Residue "RA TYR 178": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "RA GLU 193": "OE1" <-> "OE2" Residue "SA GLU 22": "OE1" <-> "OE2" Residue "SA TYR 178": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "SA GLU 193": "OE1" <-> "OE2" Residue "TA GLU 22": "OE1" <-> "OE2" Residue "TA TYR 178": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "TA GLU 193": "OE1" <-> "OE2" Residue "UA GLU 22": "OE1" <-> "OE2" Residue "UA TYR 178": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "UA GLU 193": "OE1" <-> "OE2" Residue "VA GLU 22": "OE1" <-> "OE2" Residue "VA TYR 178": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "VA GLU 193": "OE1" <-> "OE2" Residue "WA ASP 7": "OD1" <-> "OD2" Residue "WA GLU 22": "OE1" <-> "OE2" Residue "WA TYR 178": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "WA GLU 193": "OE1" <-> "OE2" Residue "XA GLU 22": "OE1" <-> "OE2" Residue "XA TYR 178": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "XA GLU 193": "OE1" <-> "OE2" Residue "YA GLU 22": "OE1" <-> "OE2" Residue "YA TYR 178": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "YA GLU 193": "OE1" <-> "OE2" Residue "ZA ASP 7": "OD1" <-> "OD2" Residue "ZA GLU 22": "OE1" <-> "OE2" Residue "ZA TYR 178": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "ZA GLU 193": "OE1" <-> "OE2" Residue "AB GLU 22": "OE1" <-> "OE2" Residue "AB TYR 178": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AB GLU 193": "OE1" <-> "OE2" Residue "BB GLU 22": "OE1" <-> "OE2" Residue "BB TYR 178": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "BB GLU 193": "OE1" <-> "OE2" Residue "CB GLU 22": "OE1" <-> "OE2" Residue "CB TYR 178": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "CB GLU 193": "OE1" <-> "OE2" Residue "DB GLU 22": "OE1" <-> "OE2" Residue "DB TYR 178": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "DB GLU 193": "OE1" <-> "OE2" Residue "EB GLU 22": "OE1" <-> "OE2" Residue "EB TYR 178": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "EB GLU 193": "OE1" <-> "OE2" Residue "FB GLU 22": "OE1" <-> "OE2" Residue "FB TYR 178": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "FB GLU 193": "OE1" <-> "OE2" Residue "GB GLU 22": "OE1" <-> "OE2" Residue "GB TYR 178": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "GB GLU 193": "OE1" <-> "OE2" Residue "HB GLU 22": "OE1" <-> "OE2" Residue "HB TYR 178": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "HB GLU 193": "OE1" <-> "OE2" Time to flip residues: 0.28s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/chem_data/mon_lib" Total number of atoms: 122040 Number of models: 1 Model: "" Number of chains: 60 Chain: "A" Number of atoms: 2034 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2034 Classifications: {'peptide': 265} Link IDs: {'PTRANS': 14, 'TRANS': 250} Chain: "B" Number of atoms: 2034 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2034 Classifications: {'peptide': 265} Link IDs: {'PTRANS': 14, 'TRANS': 250} Chain: "C" Number of atoms: 2034 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2034 Classifications: {'peptide': 265} Link IDs: {'PTRANS': 14, 'TRANS': 250} Chain: "D" Number of atoms: 2034 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2034 Classifications: {'peptide': 265} Link IDs: {'PTRANS': 14, 'TRANS': 250} Chain: "E" Number of atoms: 2034 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2034 Classifications: {'peptide': 265} Link IDs: {'PTRANS': 14, 'TRANS': 250} Chain: "F" Number of atoms: 2034 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2034 Classifications: {'peptide': 265} Link IDs: {'PTRANS': 14, 'TRANS': 250} Chain: "G" Number of atoms: 2034 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2034 Classifications: {'peptide': 265} Link IDs: {'PTRANS': 14, 'TRANS': 250} Chain: "H" Number of atoms: 2034 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2034 Classifications: {'peptide': 265} Link IDs: {'PTRANS': 14, 'TRANS': 250} Chain: "I" Number of atoms: 2034 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2034 Classifications: {'peptide': 265} Link IDs: {'PTRANS': 14, 'TRANS': 250} Chain: "J" Number of atoms: 2034 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2034 Classifications: {'peptide': 265} Link IDs: {'PTRANS': 14, 'TRANS': 250} Chain: "K" Number of atoms: 2034 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2034 Classifications: {'peptide': 265} Link IDs: {'PTRANS': 14, 'TRANS': 250} Chain: "L" Number of atoms: 2034 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2034 Classifications: {'peptide': 265} Link IDs: {'PTRANS': 14, 'TRANS': 250} Chain: "M" Number of atoms: 2034 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2034 Classifications: {'peptide': 265} Link IDs: {'PTRANS': 14, 'TRANS': 250} Chain: "N" Number of atoms: 2034 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2034 Classifications: {'peptide': 265} Link IDs: {'PTRANS': 14, 'TRANS': 250} Chain: "O" Number of atoms: 2034 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2034 Classifications: {'peptide': 265} Link IDs: {'PTRANS': 14, 'TRANS': 250} Chain: "P" Number of atoms: 2034 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2034 Classifications: {'peptide': 265} Link IDs: {'PTRANS': 14, 'TRANS': 250} Chain: "Q" Number of atoms: 2034 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2034 Classifications: {'peptide': 265} Link IDs: {'PTRANS': 14, 'TRANS': 250} Chain: "R" Number of atoms: 2034 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2034 Classifications: {'peptide': 265} Link IDs: {'PTRANS': 14, 'TRANS': 250} Chain: "S" Number of atoms: 2034 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2034 Classifications: {'peptide': 265} Link IDs: {'PTRANS': 14, 'TRANS': 250} Chain: "T" Number of atoms: 2034 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2034 Classifications: {'peptide': 265} Link IDs: {'PTRANS': 14, 'TRANS': 250} Chain: "U" Number of atoms: 2034 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2034 Classifications: {'peptide': 265} Link IDs: {'PTRANS': 14, 'TRANS': 250} Chain: "V" Number of atoms: 2034 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2034 Classifications: {'peptide': 265} Link IDs: {'PTRANS': 14, 'TRANS': 250} Chain: "W" Number of atoms: 2034 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2034 Classifications: {'peptide': 265} Link IDs: {'PTRANS': 14, 'TRANS': 250} Chain: "X" Number of atoms: 2034 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2034 Classifications: {'peptide': 265} Link IDs: {'PTRANS': 14, 'TRANS': 250} Chain: "Y" Number of atoms: 2034 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2034 Classifications: {'peptide': 265} Link IDs: {'PTRANS': 14, 'TRANS': 250} Chain: "Z" Number of atoms: 2034 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2034 Classifications: {'peptide': 265} Link IDs: {'PTRANS': 14, 'TRANS': 250} Chain: "AA" Number of atoms: 2034 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2034 Classifications: {'peptide': 265} Link IDs: {'PTRANS': 14, 'TRANS': 250} Chain: "BA" Number of atoms: 2034 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2034 Classifications: {'peptide': 265} Link IDs: {'PTRANS': 14, 'TRANS': 250} Chain: "CA" Number of atoms: 2034 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2034 Classifications: {'peptide': 265} Link IDs: {'PTRANS': 14, 'TRANS': 250} Chain: "DA" Number of atoms: 2034 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2034 Classifications: {'peptide': 265} Link IDs: {'PTRANS': 14, 'TRANS': 250} Chain: "EA" Number of atoms: 2034 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2034 Classifications: {'peptide': 265} Link IDs: {'PTRANS': 14, 'TRANS': 250} Chain: "FA" Number of atoms: 2034 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2034 Classifications: {'peptide': 265} Link IDs: {'PTRANS': 14, 'TRANS': 250} Chain: "GA" Number of atoms: 2034 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2034 Classifications: {'peptide': 265} Link IDs: {'PTRANS': 14, 'TRANS': 250} Chain: "HA" Number of atoms: 2034 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2034 Classifications: {'peptide': 265} Link IDs: {'PTRANS': 14, 'TRANS': 250} Chain: "IA" Number of atoms: 2034 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2034 Classifications: {'peptide': 265} Link IDs: {'PTRANS': 14, 'TRANS': 250} Chain: "JA" Number of atoms: 2034 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2034 Classifications: {'peptide': 265} Link IDs: {'PTRANS': 14, 'TRANS': 250} Chain: "KA" Number of atoms: 2034 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2034 Classifications: {'peptide': 265} Link IDs: {'PTRANS': 14, 'TRANS': 250} Chain: "LA" Number of atoms: 2034 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2034 Classifications: {'peptide': 265} Link IDs: {'PTRANS': 14, 'TRANS': 250} Chain: "MA" Number of atoms: 2034 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2034 Classifications: {'peptide': 265} Link IDs: {'PTRANS': 14, 'TRANS': 250} Chain: "NA" Number of atoms: 2034 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2034 Classifications: {'peptide': 265} Link IDs: {'PTRANS': 14, 'TRANS': 250} Chain: "OA" Number of atoms: 2034 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2034 Classifications: {'peptide': 265} Link IDs: {'PTRANS': 14, 'TRANS': 250} Chain: "PA" Number of atoms: 2034 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2034 Classifications: {'peptide': 265} Link IDs: {'PTRANS': 14, 'TRANS': 250} Chain: "QA" Number of atoms: 2034 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2034 Classifications: {'peptide': 265} Link IDs: {'PTRANS': 14, 'TRANS': 250} Chain: "RA" Number of atoms: 2034 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2034 Classifications: {'peptide': 265} Link IDs: {'PTRANS': 14, 'TRANS': 250} Chain: "SA" Number of atoms: 2034 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2034 Classifications: {'peptide': 265} Link IDs: {'PTRANS': 14, 'TRANS': 250} Chain: "TA" Number of atoms: 2034 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2034 Classifications: {'peptide': 265} Link IDs: {'PTRANS': 14, 'TRANS': 250} Chain: "UA" Number of atoms: 2034 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2034 Classifications: {'peptide': 265} Link IDs: {'PTRANS': 14, 'TRANS': 250} Chain: "VA" Number of atoms: 2034 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2034 Classifications: {'peptide': 265} Link IDs: {'PTRANS': 14, 'TRANS': 250} Chain: "WA" Number of atoms: 2034 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2034 Classifications: {'peptide': 265} Link IDs: {'PTRANS': 14, 'TRANS': 250} Chain: "XA" Number of atoms: 2034 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2034 Classifications: {'peptide': 265} Link IDs: {'PTRANS': 14, 'TRANS': 250} Chain: "YA" Number of atoms: 2034 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2034 Classifications: {'peptide': 265} Link IDs: {'PTRANS': 14, 'TRANS': 250} Chain: "ZA" Number of atoms: 2034 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2034 Classifications: {'peptide': 265} Link IDs: {'PTRANS': 14, 'TRANS': 250} Chain: "AB" Number of atoms: 2034 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2034 Classifications: {'peptide': 265} Link IDs: {'PTRANS': 14, 'TRANS': 250} Chain: "BB" Number of atoms: 2034 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2034 Classifications: {'peptide': 265} Link IDs: {'PTRANS': 14, 'TRANS': 250} Chain: "CB" Number of atoms: 2034 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2034 Classifications: {'peptide': 265} Link IDs: {'PTRANS': 14, 'TRANS': 250} Chain: "DB" Number of atoms: 2034 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2034 Classifications: {'peptide': 265} Link IDs: {'PTRANS': 14, 'TRANS': 250} Chain: "EB" Number of atoms: 2034 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2034 Classifications: {'peptide': 265} Link IDs: {'PTRANS': 14, 'TRANS': 250} Chain: "FB" Number of atoms: 2034 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2034 Classifications: {'peptide': 265} Link IDs: {'PTRANS': 14, 'TRANS': 250} Chain: "GB" Number of atoms: 2034 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2034 Classifications: {'peptide': 265} Link IDs: {'PTRANS': 14, 'TRANS': 250} Chain: "HB" Number of atoms: 2034 Number of conformers: 1 Conformer: "" Number of residues, atoms: 265, 2034 Classifications: {'peptide': 265} Link IDs: {'PTRANS': 14, 'TRANS': 250} Time building chain proxies: 44.68, per 1000 atoms: 0.37 Number of scatterers: 122040 At special positions: 0 Unit cell: (247.698, 247.698, 247.698, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 4 Type Number sf(0) S 120 16.00 O 24000 8.00 N 21240 7.00 C 76680 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: 32.94 Conformation dependent library (CDL) restraints added in 15.8 seconds 31560 Ramachandran restraints generated. 15780 Oldfield, 0 Emsley, 15780 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 29760 Finding SS restraints... Secondary structure from input PDB file: 660 helices and 180 sheets defined 41.9% alpha, 26.8% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 10.63 Creating SS restraints... Processing helix chain 'A' and resid 5 through 9 Processing helix chain 'A' and resid 12 through 31 Processing helix chain 'A' and resid 32 through 36 Processing helix chain 'A' and resid 86 through 94 removed outlier: 3.747A pdb=" N VAL A 92 " --> pdb=" O GLU A 88 " (cutoff:3.500A) removed outlier: 4.372A pdb=" N GLU A 93 " --> pdb=" O ILE A 89 " (cutoff:3.500A) removed outlier: 3.904A pdb=" N ARG A 94 " --> pdb=" O ASP A 90 " (cutoff:3.500A) Processing helix chain 'A' and resid 101 through 122 Processing helix chain 'A' and resid 123 through 127 Processing helix chain 'A' and resid 130 through 135 Processing helix chain 'A' and resid 145 through 147 No H-bonds generated for 'chain 'A' and resid 145 through 147' Processing helix chain 'A' and resid 148 through 163 removed outlier: 3.656A pdb=" N VAL A 152 " --> pdb=" O GLU A 148 " (cutoff:3.500A) Processing helix chain 'A' and resid 174 through 184 Processing helix chain 'A' and resid 191 through 199 removed outlier: 3.621A pdb=" N LEU A 198 " --> pdb=" O HIS A 194 " (cutoff:3.500A) removed outlier: 3.716A pdb=" N VAL A 199 " --> pdb=" O LEU A 195 " (cutoff:3.500A) Processing helix chain 'B' and resid 5 through 9 Processing helix chain 'B' and resid 12 through 31 Processing helix chain 'B' and resid 32 through 36 Processing helix chain 'B' and resid 86 through 94 removed outlier: 3.747A pdb=" N VAL B 92 " --> pdb=" O GLU B 88 " (cutoff:3.500A) removed outlier: 4.373A pdb=" N GLU B 93 " --> pdb=" O ILE B 89 " (cutoff:3.500A) removed outlier: 3.905A pdb=" N ARG B 94 " --> pdb=" O ASP B 90 " (cutoff:3.500A) Processing helix chain 'B' and resid 101 through 122 Processing helix chain 'B' and resid 123 through 127 Processing helix chain 'B' and resid 130 through 135 Processing helix chain 'B' and resid 145 through 147 No H-bonds generated for 'chain 'B' and resid 145 through 147' Processing helix chain 'B' and resid 148 through 163 removed outlier: 3.656A pdb=" N VAL B 152 " --> pdb=" O GLU B 148 " (cutoff:3.500A) Processing helix chain 'B' and resid 174 through 184 Processing helix chain 'B' and resid 191 through 199 removed outlier: 3.622A pdb=" N LEU B 198 " --> pdb=" O HIS B 194 " (cutoff:3.500A) removed outlier: 3.716A pdb=" N VAL B 199 " --> pdb=" O LEU B 195 " (cutoff:3.500A) Processing helix chain 'C' and resid 5 through 9 Processing helix chain 'C' and resid 12 through 31 Processing helix chain 'C' and resid 32 through 36 Processing helix chain 'C' and resid 86 through 94 removed outlier: 3.747A pdb=" N VAL C 92 " --> pdb=" O GLU C 88 " (cutoff:3.500A) removed outlier: 4.373A pdb=" N GLU C 93 " --> pdb=" O ILE C 89 " (cutoff:3.500A) removed outlier: 3.905A pdb=" N ARG C 94 " --> pdb=" O ASP C 90 " (cutoff:3.500A) Processing helix chain 'C' and resid 101 through 122 Processing helix chain 'C' and resid 123 through 127 Processing helix chain 'C' and resid 130 through 135 Processing helix chain 'C' and resid 145 through 147 No H-bonds generated for 'chain 'C' and resid 145 through 147' Processing helix chain 'C' and resid 148 through 163 removed outlier: 3.656A pdb=" N VAL C 152 " --> pdb=" O GLU C 148 " (cutoff:3.500A) Processing helix chain 'C' and resid 174 through 184 Processing helix chain 'C' and resid 191 through 199 removed outlier: 3.622A pdb=" N LEU C 198 " --> pdb=" O HIS C 194 " (cutoff:3.500A) removed outlier: 3.716A pdb=" N VAL C 199 " --> pdb=" O LEU C 195 " (cutoff:3.500A) Processing helix chain 'D' and resid 5 through 9 Processing helix chain 'D' and resid 12 through 31 Processing helix chain 'D' and resid 32 through 36 Processing helix chain 'D' and resid 86 through 94 removed outlier: 3.748A pdb=" N VAL D 92 " --> pdb=" O GLU D 88 " (cutoff:3.500A) removed outlier: 4.373A pdb=" N GLU D 93 " --> pdb=" O ILE D 89 " (cutoff:3.500A) removed outlier: 3.904A pdb=" N ARG D 94 " --> pdb=" O ASP D 90 " (cutoff:3.500A) Processing helix chain 'D' and resid 101 through 122 Processing helix chain 'D' and resid 123 through 127 Processing helix chain 'D' and resid 130 through 135 Processing helix chain 'D' and resid 145 through 147 No H-bonds generated for 'chain 'D' and resid 145 through 147' Processing helix chain 'D' and resid 148 through 163 removed outlier: 3.656A pdb=" N VAL D 152 " --> pdb=" O GLU D 148 " (cutoff:3.500A) Processing helix chain 'D' and resid 174 through 184 Processing helix chain 'D' and resid 191 through 199 removed outlier: 3.621A pdb=" N LEU D 198 " --> pdb=" O HIS D 194 " (cutoff:3.500A) removed outlier: 3.717A pdb=" N VAL D 199 " --> pdb=" O LEU D 195 " (cutoff:3.500A) Processing helix chain 'E' and resid 5 through 9 Processing helix chain 'E' and resid 12 through 31 Processing helix chain 'E' and resid 32 through 36 Processing helix chain 'E' and resid 86 through 94 removed outlier: 3.748A pdb=" N VAL E 92 " --> pdb=" O GLU E 88 " (cutoff:3.500A) removed outlier: 4.372A pdb=" N GLU E 93 " --> pdb=" O ILE E 89 " (cutoff:3.500A) removed outlier: 3.904A pdb=" N ARG E 94 " --> pdb=" O ASP E 90 " (cutoff:3.500A) Processing helix chain 'E' and resid 101 through 122 Processing helix chain 'E' and resid 123 through 127 Processing helix chain 'E' and resid 130 through 135 Processing helix chain 'E' and resid 145 through 147 No H-bonds generated for 'chain 'E' and resid 145 through 147' Processing helix chain 'E' and resid 148 through 163 removed outlier: 3.656A pdb=" N VAL E 152 " --> pdb=" O GLU E 148 " (cutoff:3.500A) Processing helix chain 'E' and resid 174 through 184 Processing helix chain 'E' and resid 191 through 199 removed outlier: 3.621A pdb=" N LEU E 198 " --> pdb=" O HIS E 194 " (cutoff:3.500A) removed outlier: 3.716A pdb=" N VAL E 199 " --> pdb=" O LEU E 195 " (cutoff:3.500A) Processing helix chain 'F' and resid 5 through 9 Processing helix chain 'F' and resid 12 through 31 Processing helix chain 'F' and resid 32 through 36 Processing helix chain 'F' and resid 86 through 94 removed outlier: 3.747A pdb=" N VAL F 92 " --> pdb=" O GLU F 88 " (cutoff:3.500A) removed outlier: 4.372A pdb=" N GLU F 93 " --> pdb=" O ILE F 89 " (cutoff:3.500A) removed outlier: 3.904A pdb=" N ARG F 94 " --> pdb=" O ASP F 90 " (cutoff:3.500A) Processing helix chain 'F' and resid 101 through 122 Processing helix chain 'F' and resid 123 through 127 Processing helix chain 'F' and resid 130 through 135 Processing helix chain 'F' and resid 145 through 147 No H-bonds generated for 'chain 'F' and resid 145 through 147' Processing helix chain 'F' and resid 148 through 163 removed outlier: 3.656A pdb=" N VAL F 152 " --> pdb=" O GLU F 148 " (cutoff:3.500A) Processing helix chain 'F' and resid 174 through 184 Processing helix chain 'F' and resid 191 through 199 removed outlier: 3.621A pdb=" N LEU F 198 " --> pdb=" O HIS F 194 " (cutoff:3.500A) removed outlier: 3.716A pdb=" N VAL F 199 " --> pdb=" O LEU F 195 " (cutoff:3.500A) Processing helix chain 'G' and resid 5 through 9 Processing helix chain 'G' and resid 12 through 31 Processing helix chain 'G' and resid 32 through 36 Processing helix chain 'G' and resid 86 through 94 removed outlier: 3.747A pdb=" N VAL G 92 " --> pdb=" O GLU G 88 " (cutoff:3.500A) removed outlier: 4.373A pdb=" N GLU G 93 " --> pdb=" O ILE G 89 " (cutoff:3.500A) removed outlier: 3.905A pdb=" N ARG G 94 " --> pdb=" O ASP G 90 " (cutoff:3.500A) Processing helix chain 'G' and resid 101 through 122 Processing helix chain 'G' and resid 123 through 127 Processing helix chain 'G' and resid 130 through 135 Processing helix chain 'G' and resid 145 through 147 No H-bonds generated for 'chain 'G' and resid 145 through 147' Processing helix chain 'G' and resid 148 through 163 removed outlier: 3.656A pdb=" N VAL G 152 " --> pdb=" O GLU G 148 " (cutoff:3.500A) Processing helix chain 'G' and resid 174 through 184 Processing helix chain 'G' and resid 191 through 199 removed outlier: 3.621A pdb=" N LEU G 198 " --> pdb=" O HIS G 194 " (cutoff:3.500A) removed outlier: 3.716A pdb=" N VAL G 199 " --> pdb=" O LEU G 195 " (cutoff:3.500A) Processing helix chain 'H' and resid 5 through 9 Processing helix chain 'H' and resid 12 through 31 Processing helix chain 'H' and resid 32 through 36 Processing helix chain 'H' and resid 86 through 94 removed outlier: 3.747A pdb=" N VAL H 92 " --> pdb=" O GLU H 88 " (cutoff:3.500A) removed outlier: 4.373A pdb=" N GLU H 93 " --> pdb=" O ILE H 89 " (cutoff:3.500A) removed outlier: 3.905A pdb=" N ARG H 94 " --> pdb=" O ASP H 90 " (cutoff:3.500A) Processing helix chain 'H' and resid 101 through 122 Processing helix chain 'H' and resid 123 through 127 Processing helix chain 'H' and resid 130 through 135 Processing helix chain 'H' and resid 145 through 147 No H-bonds generated for 'chain 'H' and resid 145 through 147' Processing helix chain 'H' and resid 148 through 163 removed outlier: 3.656A pdb=" N VAL H 152 " --> pdb=" O GLU H 148 " (cutoff:3.500A) Processing helix chain 'H' and resid 174 through 184 Processing helix chain 'H' and resid 191 through 199 removed outlier: 3.622A pdb=" N LEU H 198 " --> pdb=" O HIS H 194 " (cutoff:3.500A) removed outlier: 3.716A pdb=" N VAL H 199 " --> pdb=" O LEU H 195 " (cutoff:3.500A) Processing helix chain 'I' and resid 5 through 9 Processing helix chain 'I' and resid 12 through 31 Processing helix chain 'I' and resid 32 through 36 Processing helix chain 'I' and resid 86 through 94 removed outlier: 3.748A pdb=" N VAL I 92 " --> pdb=" O GLU I 88 " (cutoff:3.500A) removed outlier: 4.372A pdb=" N GLU I 93 " --> pdb=" O ILE I 89 " (cutoff:3.500A) removed outlier: 3.904A pdb=" N ARG I 94 " --> pdb=" O ASP I 90 " (cutoff:3.500A) Processing helix chain 'I' and resid 101 through 122 Processing helix chain 'I' and resid 123 through 127 Processing helix chain 'I' and resid 130 through 135 Processing helix chain 'I' and resid 145 through 147 No H-bonds generated for 'chain 'I' and resid 145 through 147' Processing helix chain 'I' and resid 148 through 163 removed outlier: 3.657A pdb=" N VAL I 152 " --> pdb=" O GLU I 148 " (cutoff:3.500A) Processing helix chain 'I' and resid 174 through 184 Processing helix chain 'I' and resid 191 through 199 removed outlier: 3.622A pdb=" N LEU I 198 " --> pdb=" O HIS I 194 " (cutoff:3.500A) removed outlier: 3.716A pdb=" N VAL I 199 " --> pdb=" O LEU I 195 " (cutoff:3.500A) Processing helix chain 'J' and resid 5 through 9 Processing helix chain 'J' and resid 12 through 31 Processing helix chain 'J' and resid 32 through 36 Processing helix chain 'J' and resid 86 through 94 removed outlier: 3.748A pdb=" N VAL J 92 " --> pdb=" O GLU J 88 " (cutoff:3.500A) removed outlier: 4.372A pdb=" N GLU J 93 " --> pdb=" O ILE J 89 " (cutoff:3.500A) removed outlier: 3.904A pdb=" N ARG J 94 " --> pdb=" O ASP J 90 " (cutoff:3.500A) Processing helix chain 'J' and resid 101 through 122 Processing helix chain 'J' and resid 123 through 127 Processing helix chain 'J' and resid 130 through 135 Processing helix chain 'J' and resid 145 through 147 No H-bonds generated for 'chain 'J' and resid 145 through 147' Processing helix chain 'J' and resid 148 through 163 removed outlier: 3.657A pdb=" N VAL J 152 " --> pdb=" O GLU J 148 " (cutoff:3.500A) Processing helix chain 'J' and resid 174 through 184 Processing helix chain 'J' and resid 191 through 199 removed outlier: 3.621A pdb=" N LEU J 198 " --> pdb=" O HIS J 194 " (cutoff:3.500A) removed outlier: 3.716A pdb=" N VAL J 199 " --> pdb=" O LEU J 195 " (cutoff:3.500A) Processing helix chain 'K' and resid 5 through 9 Processing helix chain 'K' and resid 12 through 31 Processing helix chain 'K' and resid 32 through 36 Processing helix chain 'K' and resid 86 through 94 removed outlier: 3.747A pdb=" N VAL K 92 " --> pdb=" O GLU K 88 " (cutoff:3.500A) removed outlier: 4.373A pdb=" N GLU K 93 " --> pdb=" O ILE K 89 " (cutoff:3.500A) removed outlier: 3.904A pdb=" N ARG K 94 " --> pdb=" O ASP K 90 " (cutoff:3.500A) Processing helix chain 'K' and resid 101 through 122 Processing helix chain 'K' and resid 123 through 127 Processing helix chain 'K' and resid 130 through 135 Processing helix chain 'K' and resid 145 through 147 No H-bonds generated for 'chain 'K' and resid 145 through 147' Processing helix chain 'K' and resid 148 through 163 removed outlier: 3.656A pdb=" N VAL K 152 " --> pdb=" O GLU K 148 " (cutoff:3.500A) Processing helix chain 'K' and resid 174 through 184 Processing helix chain 'K' and resid 191 through 199 removed outlier: 3.622A pdb=" N LEU K 198 " --> pdb=" O HIS K 194 " (cutoff:3.500A) removed outlier: 3.717A pdb=" N VAL K 199 " --> pdb=" O LEU K 195 " (cutoff:3.500A) Processing helix chain 'L' and resid 5 through 9 Processing helix chain 'L' and resid 12 through 31 Processing helix chain 'L' and resid 32 through 36 Processing helix chain 'L' and resid 86 through 94 removed outlier: 3.747A pdb=" N VAL L 92 " --> pdb=" O GLU L 88 " (cutoff:3.500A) removed outlier: 4.372A pdb=" N GLU L 93 " --> pdb=" O ILE L 89 " (cutoff:3.500A) removed outlier: 3.904A pdb=" N ARG L 94 " --> pdb=" O ASP L 90 " (cutoff:3.500A) Processing helix chain 'L' and resid 101 through 122 Processing helix chain 'L' and resid 123 through 127 Processing helix chain 'L' and resid 130 through 135 Processing helix chain 'L' and resid 145 through 147 No H-bonds generated for 'chain 'L' and resid 145 through 147' Processing helix chain 'L' and resid 148 through 163 removed outlier: 3.656A pdb=" N VAL L 152 " --> pdb=" O GLU L 148 " (cutoff:3.500A) Processing helix chain 'L' and resid 174 through 184 Processing helix chain 'L' and resid 191 through 199 removed outlier: 3.621A pdb=" N LEU L 198 " --> pdb=" O HIS L 194 " (cutoff:3.500A) removed outlier: 3.716A pdb=" N VAL L 199 " --> pdb=" O LEU L 195 " (cutoff:3.500A) Processing helix chain 'M' and resid 5 through 9 Processing helix chain 'M' and resid 12 through 31 Processing helix chain 'M' and resid 32 through 36 Processing helix chain 'M' and resid 86 through 94 removed outlier: 3.747A pdb=" N VAL M 92 " --> pdb=" O GLU M 88 " (cutoff:3.500A) removed outlier: 4.373A pdb=" N GLU M 93 " --> pdb=" O ILE M 89 " (cutoff:3.500A) removed outlier: 3.905A pdb=" N ARG M 94 " --> pdb=" O ASP M 90 " (cutoff:3.500A) Processing helix chain 'M' and resid 101 through 122 Processing helix chain 'M' and resid 123 through 127 Processing helix chain 'M' and resid 130 through 135 Processing helix chain 'M' and resid 145 through 147 No H-bonds generated for 'chain 'M' and resid 145 through 147' Processing helix chain 'M' and resid 148 through 163 removed outlier: 3.656A pdb=" N VAL M 152 " --> pdb=" O GLU M 148 " (cutoff:3.500A) Processing helix chain 'M' and resid 174 through 184 Processing helix chain 'M' and resid 191 through 199 removed outlier: 3.622A pdb=" N LEU M 198 " --> pdb=" O HIS M 194 " (cutoff:3.500A) removed outlier: 3.716A pdb=" N VAL M 199 " --> pdb=" O LEU M 195 " (cutoff:3.500A) Processing helix chain 'N' and resid 5 through 9 Processing helix chain 'N' and resid 12 through 31 Processing helix chain 'N' and resid 32 through 36 Processing helix chain 'N' and resid 86 through 94 removed outlier: 3.748A pdb=" N VAL N 92 " --> pdb=" O GLU N 88 " (cutoff:3.500A) removed outlier: 4.373A pdb=" N GLU N 93 " --> pdb=" O ILE N 89 " (cutoff:3.500A) removed outlier: 3.904A pdb=" N ARG N 94 " --> pdb=" O ASP N 90 " (cutoff:3.500A) Processing helix chain 'N' and resid 101 through 122 Processing helix chain 'N' and resid 123 through 127 Processing helix chain 'N' and resid 130 through 135 Processing helix chain 'N' and resid 145 through 147 No H-bonds generated for 'chain 'N' and resid 145 through 147' Processing helix chain 'N' and resid 148 through 163 removed outlier: 3.656A pdb=" N VAL N 152 " --> pdb=" O GLU N 148 " (cutoff:3.500A) Processing helix chain 'N' and resid 174 through 184 Processing helix chain 'N' and resid 191 through 199 removed outlier: 3.621A pdb=" N LEU N 198 " --> pdb=" O HIS N 194 " (cutoff:3.500A) removed outlier: 3.716A pdb=" N VAL N 199 " --> pdb=" O LEU N 195 " (cutoff:3.500A) Processing helix chain 'O' and resid 5 through 9 Processing helix chain 'O' and resid 12 through 31 Processing helix chain 'O' and resid 32 through 36 Processing helix chain 'O' and resid 86 through 94 removed outlier: 3.747A pdb=" N VAL O 92 " --> pdb=" O GLU O 88 " (cutoff:3.500A) removed outlier: 4.372A pdb=" N GLU O 93 " --> pdb=" O ILE O 89 " (cutoff:3.500A) removed outlier: 3.905A pdb=" N ARG O 94 " --> pdb=" O ASP O 90 " (cutoff:3.500A) Processing helix chain 'O' and resid 101 through 122 Processing helix chain 'O' and resid 123 through 127 Processing helix chain 'O' and resid 130 through 135 Processing helix chain 'O' and resid 145 through 147 No H-bonds generated for 'chain 'O' and resid 145 through 147' Processing helix chain 'O' and resid 148 through 163 removed outlier: 3.656A pdb=" N VAL O 152 " --> pdb=" O GLU O 148 " (cutoff:3.500A) Processing helix chain 'O' and resid 174 through 184 Processing helix chain 'O' and resid 191 through 199 removed outlier: 3.621A pdb=" N LEU O 198 " --> pdb=" O HIS O 194 " (cutoff:3.500A) removed outlier: 3.716A pdb=" N VAL O 199 " --> pdb=" O LEU O 195 " (cutoff:3.500A) Processing helix chain 'P' and resid 5 through 9 Processing helix chain 'P' and resid 12 through 31 Processing helix chain 'P' and resid 32 through 36 Processing helix chain 'P' and resid 86 through 94 removed outlier: 3.747A pdb=" N VAL P 92 " --> pdb=" O GLU P 88 " (cutoff:3.500A) removed outlier: 4.373A pdb=" N GLU P 93 " --> pdb=" O ILE P 89 " (cutoff:3.500A) removed outlier: 3.905A pdb=" N ARG P 94 " --> pdb=" O ASP P 90 " (cutoff:3.500A) Processing helix chain 'P' and resid 101 through 122 Processing helix chain 'P' and resid 123 through 127 Processing helix chain 'P' and resid 130 through 135 Processing helix chain 'P' and resid 145 through 147 No H-bonds generated for 'chain 'P' and resid 145 through 147' Processing helix chain 'P' and resid 148 through 163 removed outlier: 3.656A pdb=" N VAL P 152 " --> pdb=" O GLU P 148 " (cutoff:3.500A) Processing helix chain 'P' and resid 174 through 184 Processing helix chain 'P' and resid 191 through 199 removed outlier: 3.621A pdb=" N LEU P 198 " --> pdb=" O HIS P 194 " (cutoff:3.500A) removed outlier: 3.716A pdb=" N VAL P 199 " --> pdb=" O LEU P 195 " (cutoff:3.500A) Processing helix chain 'Q' and resid 5 through 9 Processing helix chain 'Q' and resid 12 through 31 Processing helix chain 'Q' and resid 32 through 36 Processing helix chain 'Q' and resid 86 through 94 removed outlier: 3.746A pdb=" N VAL Q 92 " --> pdb=" O GLU Q 88 " (cutoff:3.500A) removed outlier: 4.373A pdb=" N GLU Q 93 " --> pdb=" O ILE Q 89 " (cutoff:3.500A) removed outlier: 3.905A pdb=" N ARG Q 94 " --> pdb=" O ASP Q 90 " (cutoff:3.500A) Processing helix chain 'Q' and resid 101 through 122 Processing helix chain 'Q' and resid 123 through 127 Processing helix chain 'Q' and resid 130 through 135 Processing helix chain 'Q' and resid 145 through 147 No H-bonds generated for 'chain 'Q' and resid 145 through 147' Processing helix chain 'Q' and resid 148 through 163 removed outlier: 3.656A pdb=" N VAL Q 152 " --> pdb=" O GLU Q 148 " (cutoff:3.500A) Processing helix chain 'Q' and resid 174 through 184 Processing helix chain 'Q' and resid 191 through 199 removed outlier: 3.622A pdb=" N LEU Q 198 " --> pdb=" O HIS Q 194 " (cutoff:3.500A) removed outlier: 3.716A pdb=" N VAL Q 199 " --> pdb=" O LEU Q 195 " (cutoff:3.500A) Processing helix chain 'R' and resid 5 through 9 Processing helix chain 'R' and resid 12 through 31 Processing helix chain 'R' and resid 32 through 36 Processing helix chain 'R' and resid 86 through 94 removed outlier: 3.747A pdb=" N VAL R 92 " --> pdb=" O GLU R 88 " (cutoff:3.500A) removed outlier: 4.373A pdb=" N GLU R 93 " --> pdb=" O ILE R 89 " (cutoff:3.500A) removed outlier: 3.905A pdb=" N ARG R 94 " --> pdb=" O ASP R 90 " (cutoff:3.500A) Processing helix chain 'R' and resid 101 through 122 Processing helix chain 'R' and resid 123 through 127 Processing helix chain 'R' and resid 130 through 135 Processing helix chain 'R' and resid 145 through 147 No H-bonds generated for 'chain 'R' and resid 145 through 147' Processing helix chain 'R' and resid 148 through 163 removed outlier: 3.656A pdb=" N VAL R 152 " --> pdb=" O GLU R 148 " (cutoff:3.500A) Processing helix chain 'R' and resid 174 through 184 Processing helix chain 'R' and resid 191 through 199 removed outlier: 3.622A pdb=" N LEU R 198 " --> pdb=" O HIS R 194 " (cutoff:3.500A) removed outlier: 3.716A pdb=" N VAL R 199 " --> pdb=" O LEU R 195 " (cutoff:3.500A) Processing helix chain 'S' and resid 5 through 9 Processing helix chain 'S' and resid 12 through 31 Processing helix chain 'S' and resid 32 through 36 Processing helix chain 'S' and resid 86 through 94 removed outlier: 3.747A pdb=" N VAL S 92 " --> pdb=" O GLU S 88 " (cutoff:3.500A) removed outlier: 4.373A pdb=" N GLU S 93 " --> pdb=" O ILE S 89 " (cutoff:3.500A) removed outlier: 3.904A pdb=" N ARG S 94 " --> pdb=" O ASP S 90 " (cutoff:3.500A) Processing helix chain 'S' and resid 101 through 122 Processing helix chain 'S' and resid 123 through 127 Processing helix chain 'S' and resid 130 through 135 Processing helix chain 'S' and resid 145 through 147 No H-bonds generated for 'chain 'S' and resid 145 through 147' Processing helix chain 'S' and resid 148 through 163 removed outlier: 3.656A pdb=" N VAL S 152 " --> pdb=" O GLU S 148 " (cutoff:3.500A) Processing helix chain 'S' and resid 174 through 184 Processing helix chain 'S' and resid 191 through 199 removed outlier: 3.621A pdb=" N LEU S 198 " --> pdb=" O HIS S 194 " (cutoff:3.500A) removed outlier: 3.716A pdb=" N VAL S 199 " --> pdb=" O LEU S 195 " (cutoff:3.500A) Processing helix chain 'T' and resid 5 through 9 Processing helix chain 'T' and resid 12 through 31 Processing helix chain 'T' and resid 32 through 36 Processing helix chain 'T' and resid 86 through 94 removed outlier: 3.747A pdb=" N VAL T 92 " --> pdb=" O GLU T 88 " (cutoff:3.500A) removed outlier: 4.374A pdb=" N GLU T 93 " --> pdb=" O ILE T 89 " (cutoff:3.500A) removed outlier: 3.904A pdb=" N ARG T 94 " --> pdb=" O ASP T 90 " (cutoff:3.500A) Processing helix chain 'T' and resid 101 through 122 Processing helix chain 'T' and resid 123 through 127 Processing helix chain 'T' and resid 130 through 135 Processing helix chain 'T' and resid 145 through 147 No H-bonds generated for 'chain 'T' and resid 145 through 147' Processing helix chain 'T' and resid 148 through 163 removed outlier: 3.657A pdb=" N VAL T 152 " --> pdb=" O GLU T 148 " (cutoff:3.500A) Processing helix chain 'T' and resid 174 through 184 Processing helix chain 'T' and resid 191 through 199 removed outlier: 3.621A pdb=" N LEU T 198 " --> pdb=" O HIS T 194 " (cutoff:3.500A) removed outlier: 3.716A pdb=" N VAL T 199 " --> pdb=" O LEU T 195 " (cutoff:3.500A) Processing helix chain 'U' and resid 5 through 9 Processing helix chain 'U' and resid 12 through 31 Processing helix chain 'U' and resid 32 through 36 Processing helix chain 'U' and resid 86 through 94 removed outlier: 3.747A pdb=" N VAL U 92 " --> pdb=" O GLU U 88 " (cutoff:3.500A) removed outlier: 4.373A pdb=" N GLU U 93 " --> pdb=" O ILE U 89 " (cutoff:3.500A) removed outlier: 3.904A pdb=" N ARG U 94 " --> pdb=" O ASP U 90 " (cutoff:3.500A) Processing helix chain 'U' and resid 101 through 122 Processing helix chain 'U' and resid 123 through 127 Processing helix chain 'U' and resid 130 through 135 Processing helix chain 'U' and resid 145 through 147 No H-bonds generated for 'chain 'U' and resid 145 through 147' Processing helix chain 'U' and resid 148 through 163 removed outlier: 3.656A pdb=" N VAL U 152 " --> pdb=" O GLU U 148 " (cutoff:3.500A) Processing helix chain 'U' and resid 174 through 184 Processing helix chain 'U' and resid 191 through 199 removed outlier: 3.621A pdb=" N LEU U 198 " --> pdb=" O HIS U 194 " (cutoff:3.500A) removed outlier: 3.716A pdb=" N VAL U 199 " --> pdb=" O LEU U 195 " (cutoff:3.500A) Processing helix chain 'V' and resid 5 through 9 Processing helix chain 'V' and resid 12 through 31 Processing helix chain 'V' and resid 32 through 36 Processing helix chain 'V' and resid 86 through 94 removed outlier: 3.747A pdb=" N VAL V 92 " --> pdb=" O GLU V 88 " (cutoff:3.500A) removed outlier: 4.373A pdb=" N GLU V 93 " --> pdb=" O ILE V 89 " (cutoff:3.500A) removed outlier: 3.905A pdb=" N ARG V 94 " --> pdb=" O ASP V 90 " (cutoff:3.500A) Processing helix chain 'V' and resid 101 through 122 Processing helix chain 'V' and resid 123 through 127 Processing helix chain 'V' and resid 130 through 135 Processing helix chain 'V' and resid 145 through 147 No H-bonds generated for 'chain 'V' and resid 145 through 147' Processing helix chain 'V' and resid 148 through 163 removed outlier: 3.657A pdb=" N VAL V 152 " --> pdb=" O GLU V 148 " (cutoff:3.500A) Processing helix chain 'V' and resid 174 through 184 Processing helix chain 'V' and resid 191 through 199 removed outlier: 3.622A pdb=" N LEU V 198 " --> pdb=" O HIS V 194 " (cutoff:3.500A) removed outlier: 3.716A pdb=" N VAL V 199 " --> pdb=" O LEU V 195 " (cutoff:3.500A) Processing helix chain 'W' and resid 5 through 9 Processing helix chain 'W' and resid 12 through 31 Processing helix chain 'W' and resid 32 through 36 Processing helix chain 'W' and resid 86 through 94 removed outlier: 3.747A pdb=" N VAL W 92 " --> pdb=" O GLU W 88 " (cutoff:3.500A) removed outlier: 4.373A pdb=" N GLU W 93 " --> pdb=" O ILE W 89 " (cutoff:3.500A) removed outlier: 3.905A pdb=" N ARG W 94 " --> pdb=" O ASP W 90 " (cutoff:3.500A) Processing helix chain 'W' and resid 101 through 122 Processing helix chain 'W' and resid 123 through 127 Processing helix chain 'W' and resid 130 through 135 Processing helix chain 'W' and resid 145 through 147 No H-bonds generated for 'chain 'W' and resid 145 through 147' Processing helix chain 'W' and resid 148 through 163 removed outlier: 3.656A pdb=" N VAL W 152 " --> pdb=" O GLU W 148 " (cutoff:3.500A) Processing helix chain 'W' and resid 174 through 184 Processing helix chain 'W' and resid 191 through 199 removed outlier: 3.622A pdb=" N LEU W 198 " --> pdb=" O HIS W 194 " (cutoff:3.500A) removed outlier: 3.716A pdb=" N VAL W 199 " --> pdb=" O LEU W 195 " (cutoff:3.500A) Processing helix chain 'X' and resid 5 through 9 Processing helix chain 'X' and resid 12 through 31 Processing helix chain 'X' and resid 32 through 36 Processing helix chain 'X' and resid 86 through 94 removed outlier: 3.747A pdb=" N VAL X 92 " --> pdb=" O GLU X 88 " (cutoff:3.500A) removed outlier: 4.373A pdb=" N GLU X 93 " --> pdb=" O ILE X 89 " (cutoff:3.500A) removed outlier: 3.904A pdb=" N ARG X 94 " --> pdb=" O ASP X 90 " (cutoff:3.500A) Processing helix chain 'X' and resid 101 through 122 Processing helix chain 'X' and resid 123 through 127 Processing helix chain 'X' and resid 130 through 135 Processing helix chain 'X' and resid 145 through 147 No H-bonds generated for 'chain 'X' and resid 145 through 147' Processing helix chain 'X' and resid 148 through 163 removed outlier: 3.656A pdb=" N VAL X 152 " --> pdb=" O GLU X 148 " (cutoff:3.500A) Processing helix chain 'X' and resid 174 through 184 Processing helix chain 'X' and resid 191 through 199 removed outlier: 3.622A pdb=" N LEU X 198 " --> pdb=" O HIS X 194 " (cutoff:3.500A) removed outlier: 3.717A pdb=" N VAL X 199 " --> pdb=" O LEU X 195 " (cutoff:3.500A) Processing helix chain 'Y' and resid 5 through 9 Processing helix chain 'Y' and resid 12 through 31 Processing helix chain 'Y' and resid 32 through 36 Processing helix chain 'Y' and resid 86 through 94 removed outlier: 3.748A pdb=" N VAL Y 92 " --> pdb=" O GLU Y 88 " (cutoff:3.500A) removed outlier: 4.372A pdb=" N GLU Y 93 " --> pdb=" O ILE Y 89 " (cutoff:3.500A) removed outlier: 3.904A pdb=" N ARG Y 94 " --> pdb=" O ASP Y 90 " (cutoff:3.500A) Processing helix chain 'Y' and resid 101 through 122 Processing helix chain 'Y' and resid 123 through 127 Processing helix chain 'Y' and resid 130 through 135 Processing helix chain 'Y' and resid 145 through 147 No H-bonds generated for 'chain 'Y' and resid 145 through 147' Processing helix chain 'Y' and resid 148 through 163 removed outlier: 3.657A pdb=" N VAL Y 152 " --> pdb=" O GLU Y 148 " (cutoff:3.500A) Processing helix chain 'Y' and resid 174 through 184 Processing helix chain 'Y' and resid 191 through 199 removed outlier: 3.622A pdb=" N LEU Y 198 " --> pdb=" O HIS Y 194 " (cutoff:3.500A) removed outlier: 3.717A pdb=" N VAL Y 199 " --> pdb=" O LEU Y 195 " (cutoff:3.500A) Processing helix chain 'Z' and resid 5 through 9 Processing helix chain 'Z' and resid 12 through 31 Processing helix chain 'Z' and resid 32 through 36 Processing helix chain 'Z' and resid 86 through 94 removed outlier: 3.747A pdb=" N VAL Z 92 " --> pdb=" O GLU Z 88 " (cutoff:3.500A) removed outlier: 4.373A pdb=" N GLU Z 93 " --> pdb=" O ILE Z 89 " (cutoff:3.500A) removed outlier: 3.904A pdb=" N ARG Z 94 " --> pdb=" O ASP Z 90 " (cutoff:3.500A) Processing helix chain 'Z' and resid 101 through 122 Processing helix chain 'Z' and resid 123 through 127 Processing helix chain 'Z' and resid 130 through 135 Processing helix chain 'Z' and resid 145 through 147 No H-bonds generated for 'chain 'Z' and resid 145 through 147' Processing helix chain 'Z' and resid 148 through 163 removed outlier: 3.656A pdb=" N VAL Z 152 " --> pdb=" O GLU Z 148 " (cutoff:3.500A) Processing helix chain 'Z' and resid 174 through 184 Processing helix chain 'Z' and resid 191 through 199 removed outlier: 3.621A pdb=" N LEU Z 198 " --> pdb=" O HIS Z 194 " (cutoff:3.500A) removed outlier: 3.716A pdb=" N VAL Z 199 " --> pdb=" O LEU Z 195 " (cutoff:3.500A) Processing helix chain 'AA' and resid 5 through 9 Processing helix chain 'AA' and resid 12 through 31 Processing helix chain 'AA' and resid 32 through 36 Processing helix chain 'AA' and resid 86 through 94 removed outlier: 3.747A pdb=" N VALAA 92 " --> pdb=" O GLUAA 88 " (cutoff:3.500A) removed outlier: 4.373A pdb=" N GLUAA 93 " --> pdb=" O ILEAA 89 " (cutoff:3.500A) removed outlier: 3.905A pdb=" N ARGAA 94 " --> pdb=" O ASPAA 90 " (cutoff:3.500A) Processing helix chain 'AA' and resid 101 through 122 Processing helix chain 'AA' and resid 123 through 127 Processing helix chain 'AA' and resid 130 through 135 Processing helix chain 'AA' and resid 145 through 147 No H-bonds generated for 'chain 'AA' and resid 145 through 147' Processing helix chain 'AA' and resid 148 through 163 removed outlier: 3.656A pdb=" N VALAA 152 " --> pdb=" O GLUAA 148 " (cutoff:3.500A) Processing helix chain 'AA' and resid 174 through 184 Processing helix chain 'AA' and resid 191 through 199 removed outlier: 3.621A pdb=" N LEUAA 198 " --> pdb=" O HISAA 194 " (cutoff:3.500A) removed outlier: 3.717A pdb=" N VALAA 199 " --> pdb=" O LEUAA 195 " (cutoff:3.500A) Processing helix chain 'BA' and resid 5 through 9 Processing helix chain 'BA' and resid 12 through 31 Processing helix chain 'BA' and resid 32 through 36 Processing helix chain 'BA' and resid 86 through 94 removed outlier: 3.747A pdb=" N VALBA 92 " --> pdb=" O GLUBA 88 " (cutoff:3.500A) removed outlier: 4.373A pdb=" N GLUBA 93 " --> pdb=" O ILEBA 89 " (cutoff:3.500A) removed outlier: 3.905A pdb=" N ARGBA 94 " --> pdb=" O ASPBA 90 " (cutoff:3.500A) Processing helix chain 'BA' and resid 101 through 122 Processing helix chain 'BA' and resid 123 through 127 Processing helix chain 'BA' and resid 130 through 135 Processing helix chain 'BA' and resid 145 through 147 No H-bonds generated for 'chain 'BA' and resid 145 through 147' Processing helix chain 'BA' and resid 148 through 163 removed outlier: 3.656A pdb=" N VALBA 152 " --> pdb=" O GLUBA 148 " (cutoff:3.500A) Processing helix chain 'BA' and resid 174 through 184 Processing helix chain 'BA' and resid 191 through 199 removed outlier: 3.622A pdb=" N LEUBA 198 " --> pdb=" O HISBA 194 " (cutoff:3.500A) removed outlier: 3.716A pdb=" N VALBA 199 " --> pdb=" O LEUBA 195 " (cutoff:3.500A) Processing helix chain 'CA' and resid 5 through 9 Processing helix chain 'CA' and resid 12 through 31 Processing helix chain 'CA' and resid 32 through 36 Processing helix chain 'CA' and resid 86 through 94 removed outlier: 3.748A pdb=" N VALCA 92 " --> pdb=" O GLUCA 88 " (cutoff:3.500A) removed outlier: 4.373A pdb=" N GLUCA 93 " --> pdb=" O ILECA 89 " (cutoff:3.500A) removed outlier: 3.904A pdb=" N ARGCA 94 " --> pdb=" O ASPCA 90 " (cutoff:3.500A) Processing helix chain 'CA' and resid 101 through 122 Processing helix chain 'CA' and resid 123 through 127 Processing helix chain 'CA' and resid 130 through 135 Processing helix chain 'CA' and resid 145 through 147 No H-bonds generated for 'chain 'CA' and resid 145 through 147' Processing helix chain 'CA' and resid 148 through 163 removed outlier: 3.657A pdb=" N VALCA 152 " --> pdb=" O GLUCA 148 " (cutoff:3.500A) Processing helix chain 'CA' and resid 174 through 184 Processing helix chain 'CA' and resid 191 through 199 removed outlier: 3.622A pdb=" N LEUCA 198 " --> pdb=" O HISCA 194 " (cutoff:3.500A) removed outlier: 3.716A pdb=" N VALCA 199 " --> pdb=" O LEUCA 195 " (cutoff:3.500A) Processing helix chain 'DA' and resid 5 through 9 Processing helix chain 'DA' and resid 12 through 31 Processing helix chain 'DA' and resid 32 through 36 Processing helix chain 'DA' and resid 86 through 94 removed outlier: 3.748A pdb=" N VALDA 92 " --> pdb=" O GLUDA 88 " (cutoff:3.500A) removed outlier: 4.373A pdb=" N GLUDA 93 " --> pdb=" O ILEDA 89 " (cutoff:3.500A) removed outlier: 3.904A pdb=" N ARGDA 94 " --> pdb=" O ASPDA 90 " (cutoff:3.500A) Processing helix chain 'DA' and resid 101 through 122 Processing helix chain 'DA' and resid 123 through 127 Processing helix chain 'DA' and resid 130 through 135 Processing helix chain 'DA' and resid 145 through 147 No H-bonds generated for 'chain 'DA' and resid 145 through 147' Processing helix chain 'DA' and resid 148 through 163 removed outlier: 3.657A pdb=" N VALDA 152 " --> pdb=" O GLUDA 148 " (cutoff:3.500A) Processing helix chain 'DA' and resid 174 through 184 Processing helix chain 'DA' and resid 191 through 199 removed outlier: 3.621A pdb=" N LEUDA 198 " --> pdb=" O HISDA 194 " (cutoff:3.500A) removed outlier: 3.716A pdb=" N VALDA 199 " --> pdb=" O LEUDA 195 " (cutoff:3.500A) Processing helix chain 'EA' and resid 5 through 9 Processing helix chain 'EA' and resid 12 through 31 Processing helix chain 'EA' and resid 32 through 36 Processing helix chain 'EA' and resid 86 through 94 removed outlier: 3.746A pdb=" N VALEA 92 " --> pdb=" O GLUEA 88 " (cutoff:3.500A) removed outlier: 4.373A pdb=" N GLUEA 93 " --> pdb=" O ILEEA 89 " (cutoff:3.500A) removed outlier: 3.905A pdb=" N ARGEA 94 " --> pdb=" O ASPEA 90 " (cutoff:3.500A) Processing helix chain 'EA' and resid 101 through 122 Processing helix chain 'EA' and resid 123 through 127 Processing helix chain 'EA' and resid 130 through 135 Processing helix chain 'EA' and resid 145 through 147 No H-bonds generated for 'chain 'EA' and resid 145 through 147' Processing helix chain 'EA' and resid 148 through 163 removed outlier: 3.656A pdb=" N VALEA 152 " --> pdb=" O GLUEA 148 " (cutoff:3.500A) Processing helix chain 'EA' and resid 174 through 184 Processing helix chain 'EA' and resid 191 through 199 removed outlier: 3.621A pdb=" N LEUEA 198 " --> pdb=" O HISEA 194 " (cutoff:3.500A) removed outlier: 3.716A pdb=" N VALEA 199 " --> pdb=" O LEUEA 195 " (cutoff:3.500A) Processing helix chain 'FA' and resid 5 through 9 Processing helix chain 'FA' and resid 12 through 31 Processing helix chain 'FA' and resid 32 through 36 Processing helix chain 'FA' and resid 86 through 94 removed outlier: 3.747A pdb=" N VALFA 92 " --> pdb=" O GLUFA 88 " (cutoff:3.500A) removed outlier: 4.372A pdb=" N GLUFA 93 " --> pdb=" O ILEFA 89 " (cutoff:3.500A) removed outlier: 3.905A pdb=" N ARGFA 94 " --> pdb=" O ASPFA 90 " (cutoff:3.500A) Processing helix chain 'FA' and resid 101 through 122 Processing helix chain 'FA' and resid 123 through 127 Processing helix chain 'FA' and resid 130 through 135 Processing helix chain 'FA' and resid 145 through 147 No H-bonds generated for 'chain 'FA' and resid 145 through 147' Processing helix chain 'FA' and resid 148 through 163 removed outlier: 3.657A pdb=" N VALFA 152 " --> pdb=" O GLUFA 148 " (cutoff:3.500A) Processing helix chain 'FA' and resid 174 through 184 Processing helix chain 'FA' and resid 191 through 199 removed outlier: 3.621A pdb=" N LEUFA 198 " --> pdb=" O HISFA 194 " (cutoff:3.500A) removed outlier: 3.716A pdb=" N VALFA 199 " --> pdb=" O LEUFA 195 " (cutoff:3.500A) Processing helix chain 'GA' and resid 5 through 9 Processing helix chain 'GA' and resid 12 through 31 Processing helix chain 'GA' and resid 32 through 36 Processing helix chain 'GA' and resid 86 through 94 removed outlier: 3.747A pdb=" N VALGA 92 " --> pdb=" O GLUGA 88 " (cutoff:3.500A) removed outlier: 4.373A pdb=" N GLUGA 93 " --> pdb=" O ILEGA 89 " (cutoff:3.500A) removed outlier: 3.905A pdb=" N ARGGA 94 " --> pdb=" O ASPGA 90 " (cutoff:3.500A) Processing helix chain 'GA' and resid 101 through 122 Processing helix chain 'GA' and resid 123 through 127 Processing helix chain 'GA' and resid 130 through 135 Processing helix chain 'GA' and resid 145 through 147 No H-bonds generated for 'chain 'GA' and resid 145 through 147' Processing helix chain 'GA' and resid 148 through 163 removed outlier: 3.656A pdb=" N VALGA 152 " --> pdb=" O GLUGA 148 " (cutoff:3.500A) Processing helix chain 'GA' and resid 174 through 184 Processing helix chain 'GA' and resid 191 through 199 removed outlier: 3.622A pdb=" N LEUGA 198 " --> pdb=" O HISGA 194 " (cutoff:3.500A) removed outlier: 3.716A pdb=" N VALGA 199 " --> pdb=" O LEUGA 195 " (cutoff:3.500A) Processing helix chain 'HA' and resid 5 through 9 Processing helix chain 'HA' and resid 12 through 31 Processing helix chain 'HA' and resid 32 through 36 Processing helix chain 'HA' and resid 86 through 94 removed outlier: 3.748A pdb=" N VALHA 92 " --> pdb=" O GLUHA 88 " (cutoff:3.500A) removed outlier: 4.373A pdb=" N GLUHA 93 " --> pdb=" O ILEHA 89 " (cutoff:3.500A) removed outlier: 3.904A pdb=" N ARGHA 94 " --> pdb=" O ASPHA 90 " (cutoff:3.500A) Processing helix chain 'HA' and resid 101 through 122 Processing helix chain 'HA' and resid 123 through 127 Processing helix chain 'HA' and resid 130 through 135 Processing helix chain 'HA' and resid 145 through 147 No H-bonds generated for 'chain 'HA' and resid 145 through 147' Processing helix chain 'HA' and resid 148 through 163 removed outlier: 3.656A pdb=" N VALHA 152 " --> pdb=" O GLUHA 148 " (cutoff:3.500A) Processing helix chain 'HA' and resid 174 through 184 Processing helix chain 'HA' and resid 191 through 199 removed outlier: 3.622A pdb=" N LEUHA 198 " --> pdb=" O HISHA 194 " (cutoff:3.500A) removed outlier: 3.717A pdb=" N VALHA 199 " --> pdb=" O LEUHA 195 " (cutoff:3.500A) Processing helix chain 'IA' and resid 5 through 9 Processing helix chain 'IA' and resid 12 through 31 Processing helix chain 'IA' and resid 32 through 36 Processing helix chain 'IA' and resid 86 through 94 removed outlier: 3.747A pdb=" N VALIA 92 " --> pdb=" O GLUIA 88 " (cutoff:3.500A) removed outlier: 4.373A pdb=" N GLUIA 93 " --> pdb=" O ILEIA 89 " (cutoff:3.500A) removed outlier: 3.905A pdb=" N ARGIA 94 " --> pdb=" O ASPIA 90 " (cutoff:3.500A) Processing helix chain 'IA' and resid 101 through 122 Processing helix chain 'IA' and resid 123 through 127 Processing helix chain 'IA' and resid 130 through 135 Processing helix chain 'IA' and resid 145 through 147 No H-bonds generated for 'chain 'IA' and resid 145 through 147' Processing helix chain 'IA' and resid 148 through 163 removed outlier: 3.656A pdb=" N VALIA 152 " --> pdb=" O GLUIA 148 " (cutoff:3.500A) Processing helix chain 'IA' and resid 174 through 184 Processing helix chain 'IA' and resid 191 through 199 removed outlier: 3.621A pdb=" N LEUIA 198 " --> pdb=" O HISIA 194 " (cutoff:3.500A) removed outlier: 3.716A pdb=" N VALIA 199 " --> pdb=" O LEUIA 195 " (cutoff:3.500A) Processing helix chain 'JA' and resid 5 through 9 Processing helix chain 'JA' and resid 12 through 31 Processing helix chain 'JA' and resid 32 through 36 Processing helix chain 'JA' and resid 86 through 94 removed outlier: 3.747A pdb=" N VALJA 92 " --> pdb=" O GLUJA 88 " (cutoff:3.500A) removed outlier: 4.373A pdb=" N GLUJA 93 " --> pdb=" O ILEJA 89 " (cutoff:3.500A) removed outlier: 3.904A pdb=" N ARGJA 94 " --> pdb=" O ASPJA 90 " (cutoff:3.500A) Processing helix chain 'JA' and resid 101 through 122 Processing helix chain 'JA' and resid 123 through 127 Processing helix chain 'JA' and resid 130 through 135 Processing helix chain 'JA' and resid 145 through 147 No H-bonds generated for 'chain 'JA' and resid 145 through 147' Processing helix chain 'JA' and resid 148 through 163 removed outlier: 3.656A pdb=" N VALJA 152 " --> pdb=" O GLUJA 148 " (cutoff:3.500A) Processing helix chain 'JA' and resid 174 through 184 Processing helix chain 'JA' and resid 191 through 199 removed outlier: 3.622A pdb=" N LEUJA 198 " --> pdb=" O HISJA 194 " (cutoff:3.500A) removed outlier: 3.717A pdb=" N VALJA 199 " --> pdb=" O LEUJA 195 " (cutoff:3.500A) Processing helix chain 'KA' and resid 5 through 9 Processing helix chain 'KA' and resid 12 through 31 Processing helix chain 'KA' and resid 32 through 36 Processing helix chain 'KA' and resid 86 through 94 removed outlier: 3.746A pdb=" N VALKA 92 " --> pdb=" O GLUKA 88 " (cutoff:3.500A) removed outlier: 4.373A pdb=" N GLUKA 93 " --> pdb=" O ILEKA 89 " (cutoff:3.500A) removed outlier: 3.905A pdb=" N ARGKA 94 " --> pdb=" O ASPKA 90 " (cutoff:3.500A) Processing helix chain 'KA' and resid 101 through 122 Processing helix chain 'KA' and resid 123 through 127 Processing helix chain 'KA' and resid 130 through 135 Processing helix chain 'KA' and resid 145 through 147 No H-bonds generated for 'chain 'KA' and resid 145 through 147' Processing helix chain 'KA' and resid 148 through 163 removed outlier: 3.656A pdb=" N VALKA 152 " --> pdb=" O GLUKA 148 " (cutoff:3.500A) Processing helix chain 'KA' and resid 174 through 184 Processing helix chain 'KA' and resid 191 through 199 removed outlier: 3.622A pdb=" N LEUKA 198 " --> pdb=" O HISKA 194 " (cutoff:3.500A) removed outlier: 3.716A pdb=" N VALKA 199 " --> pdb=" O LEUKA 195 " (cutoff:3.500A) Processing helix chain 'LA' and resid 5 through 9 Processing helix chain 'LA' and resid 12 through 31 Processing helix chain 'LA' and resid 32 through 36 Processing helix chain 'LA' and resid 86 through 94 removed outlier: 3.747A pdb=" N VALLA 92 " --> pdb=" O GLULA 88 " (cutoff:3.500A) removed outlier: 4.373A pdb=" N GLULA 93 " --> pdb=" O ILELA 89 " (cutoff:3.500A) removed outlier: 3.905A pdb=" N ARGLA 94 " --> pdb=" O ASPLA 90 " (cutoff:3.500A) Processing helix chain 'LA' and resid 101 through 122 Processing helix chain 'LA' and resid 123 through 127 Processing helix chain 'LA' and resid 130 through 135 Processing helix chain 'LA' and resid 145 through 147 No H-bonds generated for 'chain 'LA' and resid 145 through 147' Processing helix chain 'LA' and resid 148 through 163 removed outlier: 3.656A pdb=" N VALLA 152 " --> pdb=" O GLULA 148 " (cutoff:3.500A) Processing helix chain 'LA' and resid 174 through 184 Processing helix chain 'LA' and resid 191 through 199 removed outlier: 3.622A pdb=" N LEULA 198 " --> pdb=" O HISLA 194 " (cutoff:3.500A) removed outlier: 3.716A pdb=" N VALLA 199 " --> pdb=" O LEULA 195 " (cutoff:3.500A) Processing helix chain 'MA' and resid 5 through 9 Processing helix chain 'MA' and resid 12 through 31 Processing helix chain 'MA' and resid 32 through 36 Processing helix chain 'MA' and resid 86 through 94 removed outlier: 3.747A pdb=" N VALMA 92 " --> pdb=" O GLUMA 88 " (cutoff:3.500A) removed outlier: 4.373A pdb=" N GLUMA 93 " --> pdb=" O ILEMA 89 " (cutoff:3.500A) removed outlier: 3.905A pdb=" N ARGMA 94 " --> pdb=" O ASPMA 90 " (cutoff:3.500A) Processing helix chain 'MA' and resid 101 through 122 Processing helix chain 'MA' and resid 123 through 127 Processing helix chain 'MA' and resid 130 through 135 Processing helix chain 'MA' and resid 145 through 147 No H-bonds generated for 'chain 'MA' and resid 145 through 147' Processing helix chain 'MA' and resid 148 through 163 removed outlier: 3.656A pdb=" N VALMA 152 " --> pdb=" O GLUMA 148 " (cutoff:3.500A) Processing helix chain 'MA' and resid 174 through 184 Processing helix chain 'MA' and resid 191 through 199 removed outlier: 3.621A pdb=" N LEUMA 198 " --> pdb=" O HISMA 194 " (cutoff:3.500A) removed outlier: 3.716A pdb=" N VALMA 199 " --> pdb=" O LEUMA 195 " (cutoff:3.500A) Processing helix chain 'NA' and resid 5 through 9 Processing helix chain 'NA' and resid 12 through 31 Processing helix chain 'NA' and resid 32 through 36 Processing helix chain 'NA' and resid 86 through 94 removed outlier: 3.747A pdb=" N VALNA 92 " --> pdb=" O GLUNA 88 " (cutoff:3.500A) removed outlier: 4.373A pdb=" N GLUNA 93 " --> pdb=" O ILENA 89 " (cutoff:3.500A) removed outlier: 3.904A pdb=" N ARGNA 94 " --> pdb=" O ASPNA 90 " (cutoff:3.500A) Processing helix chain 'NA' and resid 101 through 122 Processing helix chain 'NA' and resid 123 through 127 Processing helix chain 'NA' and resid 130 through 135 Processing helix chain 'NA' and resid 145 through 147 No H-bonds generated for 'chain 'NA' and resid 145 through 147' Processing helix chain 'NA' and resid 148 through 163 removed outlier: 3.656A pdb=" N VALNA 152 " --> pdb=" O GLUNA 148 " (cutoff:3.500A) Processing helix chain 'NA' and resid 174 through 184 Processing helix chain 'NA' and resid 191 through 199 removed outlier: 3.622A pdb=" N LEUNA 198 " --> pdb=" O HISNA 194 " (cutoff:3.500A) removed outlier: 3.716A pdb=" N VALNA 199 " --> pdb=" O LEUNA 195 " (cutoff:3.500A) Processing helix chain 'OA' and resid 5 through 9 Processing helix chain 'OA' and resid 12 through 31 Processing helix chain 'OA' and resid 32 through 36 Processing helix chain 'OA' and resid 86 through 94 removed outlier: 3.747A pdb=" N VALOA 92 " --> pdb=" O GLUOA 88 " (cutoff:3.500A) removed outlier: 4.373A pdb=" N GLUOA 93 " --> pdb=" O ILEOA 89 " (cutoff:3.500A) removed outlier: 3.904A pdb=" N ARGOA 94 " --> pdb=" O ASPOA 90 " (cutoff:3.500A) Processing helix chain 'OA' and resid 101 through 122 Processing helix chain 'OA' and resid 123 through 127 Processing helix chain 'OA' and resid 130 through 135 Processing helix chain 'OA' and resid 145 through 147 No H-bonds generated for 'chain 'OA' and resid 145 through 147' Processing helix chain 'OA' and resid 148 through 163 removed outlier: 3.656A pdb=" N VALOA 152 " --> pdb=" O GLUOA 148 " (cutoff:3.500A) Processing helix chain 'OA' and resid 174 through 184 Processing helix chain 'OA' and resid 191 through 199 removed outlier: 3.621A pdb=" N LEUOA 198 " --> pdb=" O HISOA 194 " (cutoff:3.500A) removed outlier: 3.716A pdb=" N VALOA 199 " --> pdb=" O LEUOA 195 " (cutoff:3.500A) Processing helix chain 'PA' and resid 5 through 9 Processing helix chain 'PA' and resid 12 through 31 Processing helix chain 'PA' and resid 32 through 36 Processing helix chain 'PA' and resid 86 through 94 removed outlier: 3.748A pdb=" N VALPA 92 " --> pdb=" O GLUPA 88 " (cutoff:3.500A) removed outlier: 4.372A pdb=" N GLUPA 93 " --> pdb=" O ILEPA 89 " (cutoff:3.500A) removed outlier: 3.905A pdb=" N ARGPA 94 " --> pdb=" O ASPPA 90 " (cutoff:3.500A) Processing helix chain 'PA' and resid 101 through 122 Processing helix chain 'PA' and resid 123 through 127 Processing helix chain 'PA' and resid 130 through 135 Processing helix chain 'PA' and resid 145 through 147 No H-bonds generated for 'chain 'PA' and resid 145 through 147' Processing helix chain 'PA' and resid 148 through 163 removed outlier: 3.656A pdb=" N VALPA 152 " --> pdb=" O GLUPA 148 " (cutoff:3.500A) Processing helix chain 'PA' and resid 174 through 184 Processing helix chain 'PA' and resid 191 through 199 removed outlier: 3.621A pdb=" N LEUPA 198 " --> pdb=" O HISPA 194 " (cutoff:3.500A) removed outlier: 3.716A pdb=" N VALPA 199 " --> pdb=" O LEUPA 195 " (cutoff:3.500A) Processing helix chain 'QA' and resid 5 through 9 Processing helix chain 'QA' and resid 12 through 31 Processing helix chain 'QA' and resid 32 through 36 Processing helix chain 'QA' and resid 86 through 94 removed outlier: 3.747A pdb=" N VALQA 92 " --> pdb=" O GLUQA 88 " (cutoff:3.500A) removed outlier: 4.373A pdb=" N GLUQA 93 " --> pdb=" O ILEQA 89 " (cutoff:3.500A) removed outlier: 3.905A pdb=" N ARGQA 94 " --> pdb=" O ASPQA 90 " (cutoff:3.500A) Processing helix chain 'QA' and resid 101 through 122 Processing helix chain 'QA' and resid 123 through 127 Processing helix chain 'QA' and resid 130 through 135 Processing helix chain 'QA' and resid 145 through 147 No H-bonds generated for 'chain 'QA' and resid 145 through 147' Processing helix chain 'QA' and resid 148 through 163 removed outlier: 3.656A pdb=" N VALQA 152 " --> pdb=" O GLUQA 148 " (cutoff:3.500A) Processing helix chain 'QA' and resid 174 through 184 Processing helix chain 'QA' and resid 191 through 199 removed outlier: 3.622A pdb=" N LEUQA 198 " --> pdb=" O HISQA 194 " (cutoff:3.500A) removed outlier: 3.716A pdb=" N VALQA 199 " --> pdb=" O LEUQA 195 " (cutoff:3.500A) Processing helix chain 'RA' and resid 5 through 9 Processing helix chain 'RA' and resid 12 through 31 Processing helix chain 'RA' and resid 32 through 36 Processing helix chain 'RA' and resid 86 through 94 removed outlier: 3.747A pdb=" N VALRA 92 " --> pdb=" O GLURA 88 " (cutoff:3.500A) removed outlier: 4.373A pdb=" N GLURA 93 " --> pdb=" O ILERA 89 " (cutoff:3.500A) removed outlier: 3.905A pdb=" N ARGRA 94 " --> pdb=" O ASPRA 90 " (cutoff:3.500A) Processing helix chain 'RA' and resid 101 through 122 Processing helix chain 'RA' and resid 123 through 127 Processing helix chain 'RA' and resid 130 through 135 Processing helix chain 'RA' and resid 145 through 147 No H-bonds generated for 'chain 'RA' and resid 145 through 147' Processing helix chain 'RA' and resid 148 through 163 removed outlier: 3.656A pdb=" N VALRA 152 " --> pdb=" O GLURA 148 " (cutoff:3.500A) Processing helix chain 'RA' and resid 174 through 184 Processing helix chain 'RA' and resid 191 through 199 removed outlier: 3.622A pdb=" N LEURA 198 " --> pdb=" O HISRA 194 " (cutoff:3.500A) removed outlier: 3.717A pdb=" N VALRA 199 " --> pdb=" O LEURA 195 " (cutoff:3.500A) Processing helix chain 'SA' and resid 5 through 9 Processing helix chain 'SA' and resid 12 through 31 Processing helix chain 'SA' and resid 32 through 36 Processing helix chain 'SA' and resid 86 through 94 removed outlier: 3.748A pdb=" N VALSA 92 " --> pdb=" O GLUSA 88 " (cutoff:3.500A) removed outlier: 4.372A pdb=" N GLUSA 93 " --> pdb=" O ILESA 89 " (cutoff:3.500A) removed outlier: 3.904A pdb=" N ARGSA 94 " --> pdb=" O ASPSA 90 " (cutoff:3.500A) Processing helix chain 'SA' and resid 101 through 122 Processing helix chain 'SA' and resid 123 through 127 Processing helix chain 'SA' and resid 130 through 135 Processing helix chain 'SA' and resid 145 through 147 No H-bonds generated for 'chain 'SA' and resid 145 through 147' Processing helix chain 'SA' and resid 148 through 163 removed outlier: 3.656A pdb=" N VALSA 152 " --> pdb=" O GLUSA 148 " (cutoff:3.500A) Processing helix chain 'SA' and resid 174 through 184 Processing helix chain 'SA' and resid 191 through 199 removed outlier: 3.621A pdb=" N LEUSA 198 " --> pdb=" O HISSA 194 " (cutoff:3.500A) removed outlier: 3.716A pdb=" N VALSA 199 " --> pdb=" O LEUSA 195 " (cutoff:3.500A) Processing helix chain 'TA' and resid 5 through 9 Processing helix chain 'TA' and resid 12 through 31 Processing helix chain 'TA' and resid 32 through 36 Processing helix chain 'TA' and resid 86 through 94 removed outlier: 3.746A pdb=" N VALTA 92 " --> pdb=" O GLUTA 88 " (cutoff:3.500A) removed outlier: 4.373A pdb=" N GLUTA 93 " --> pdb=" O ILETA 89 " (cutoff:3.500A) removed outlier: 3.904A pdb=" N ARGTA 94 " --> pdb=" O ASPTA 90 " (cutoff:3.500A) Processing helix chain 'TA' and resid 101 through 122 Processing helix chain 'TA' and resid 123 through 127 Processing helix chain 'TA' and resid 130 through 135 Processing helix chain 'TA' and resid 145 through 147 No H-bonds generated for 'chain 'TA' and resid 145 through 147' Processing helix chain 'TA' and resid 148 through 163 removed outlier: 3.657A pdb=" N VALTA 152 " --> pdb=" O GLUTA 148 " (cutoff:3.500A) Processing helix chain 'TA' and resid 174 through 184 Processing helix chain 'TA' and resid 191 through 199 removed outlier: 3.621A pdb=" N LEUTA 198 " --> pdb=" O HISTA 194 " (cutoff:3.500A) removed outlier: 3.716A pdb=" N VALTA 199 " --> pdb=" O LEUTA 195 " (cutoff:3.500A) Processing helix chain 'UA' and resid 5 through 9 Processing helix chain 'UA' and resid 12 through 31 Processing helix chain 'UA' and resid 32 through 36 Processing helix chain 'UA' and resid 86 through 94 removed outlier: 3.747A pdb=" N VALUA 92 " --> pdb=" O GLUUA 88 " (cutoff:3.500A) removed outlier: 4.372A pdb=" N GLUUA 93 " --> pdb=" O ILEUA 89 " (cutoff:3.500A) removed outlier: 3.905A pdb=" N ARGUA 94 " --> pdb=" O ASPUA 90 " (cutoff:3.500A) Processing helix chain 'UA' and resid 101 through 122 Processing helix chain 'UA' and resid 123 through 127 Processing helix chain 'UA' and resid 130 through 135 Processing helix chain 'UA' and resid 145 through 147 No H-bonds generated for 'chain 'UA' and resid 145 through 147' Processing helix chain 'UA' and resid 148 through 163 removed outlier: 3.657A pdb=" N VALUA 152 " --> pdb=" O GLUUA 148 " (cutoff:3.500A) Processing helix chain 'UA' and resid 174 through 184 Processing helix chain 'UA' and resid 191 through 199 removed outlier: 3.621A pdb=" N LEUUA 198 " --> pdb=" O HISUA 194 " (cutoff:3.500A) removed outlier: 3.716A pdb=" N VALUA 199 " --> pdb=" O LEUUA 195 " (cutoff:3.500A) Processing helix chain 'VA' and resid 5 through 9 Processing helix chain 'VA' and resid 12 through 31 Processing helix chain 'VA' and resid 32 through 36 Processing helix chain 'VA' and resid 86 through 94 removed outlier: 3.747A pdb=" N VALVA 92 " --> pdb=" O GLUVA 88 " (cutoff:3.500A) removed outlier: 4.373A pdb=" N GLUVA 93 " --> pdb=" O ILEVA 89 " (cutoff:3.500A) removed outlier: 3.905A pdb=" N ARGVA 94 " --> pdb=" O ASPVA 90 " (cutoff:3.500A) Processing helix chain 'VA' and resid 101 through 122 Processing helix chain 'VA' and resid 123 through 127 Processing helix chain 'VA' and resid 130 through 135 Processing helix chain 'VA' and resid 145 through 147 No H-bonds generated for 'chain 'VA' and resid 145 through 147' Processing helix chain 'VA' and resid 148 through 163 removed outlier: 3.656A pdb=" N VALVA 152 " --> pdb=" O GLUVA 148 " (cutoff:3.500A) Processing helix chain 'VA' and resid 174 through 184 Processing helix chain 'VA' and resid 191 through 199 removed outlier: 3.622A pdb=" N LEUVA 198 " --> pdb=" O HISVA 194 " (cutoff:3.500A) removed outlier: 3.716A pdb=" N VALVA 199 " --> pdb=" O LEUVA 195 " (cutoff:3.500A) Processing helix chain 'WA' and resid 5 through 9 Processing helix chain 'WA' and resid 12 through 31 Processing helix chain 'WA' and resid 32 through 36 Processing helix chain 'WA' and resid 86 through 94 removed outlier: 3.748A pdb=" N VALWA 92 " --> pdb=" O GLUWA 88 " (cutoff:3.500A) removed outlier: 4.373A pdb=" N GLUWA 93 " --> pdb=" O ILEWA 89 " (cutoff:3.500A) removed outlier: 3.904A pdb=" N ARGWA 94 " --> pdb=" O ASPWA 90 " (cutoff:3.500A) Processing helix chain 'WA' and resid 101 through 122 Processing helix chain 'WA' and resid 123 through 127 Processing helix chain 'WA' and resid 130 through 135 Processing helix chain 'WA' and resid 145 through 147 No H-bonds generated for 'chain 'WA' and resid 145 through 147' Processing helix chain 'WA' and resid 148 through 163 removed outlier: 3.656A pdb=" N VALWA 152 " --> pdb=" O GLUWA 148 " (cutoff:3.500A) Processing helix chain 'WA' and resid 174 through 184 Processing helix chain 'WA' and resid 191 through 199 removed outlier: 3.621A pdb=" N LEUWA 198 " --> pdb=" O HISWA 194 " (cutoff:3.500A) removed outlier: 3.716A pdb=" N VALWA 199 " --> pdb=" O LEUWA 195 " (cutoff:3.500A) Processing helix chain 'XA' and resid 5 through 9 Processing helix chain 'XA' and resid 12 through 31 Processing helix chain 'XA' and resid 32 through 36 Processing helix chain 'XA' and resid 86 through 94 removed outlier: 3.747A pdb=" N VALXA 92 " --> pdb=" O GLUXA 88 " (cutoff:3.500A) removed outlier: 4.373A pdb=" N GLUXA 93 " --> pdb=" O ILEXA 89 " (cutoff:3.500A) removed outlier: 3.904A pdb=" N ARGXA 94 " --> pdb=" O ASPXA 90 " (cutoff:3.500A) Processing helix chain 'XA' and resid 101 through 122 Processing helix chain 'XA' and resid 123 through 127 Processing helix chain 'XA' and resid 130 through 135 Processing helix chain 'XA' and resid 145 through 147 No H-bonds generated for 'chain 'XA' and resid 145 through 147' Processing helix chain 'XA' and resid 148 through 163 removed outlier: 3.656A pdb=" N VALXA 152 " --> pdb=" O GLUXA 148 " (cutoff:3.500A) Processing helix chain 'XA' and resid 174 through 184 Processing helix chain 'XA' and resid 191 through 199 removed outlier: 3.621A pdb=" N LEUXA 198 " --> pdb=" O HISXA 194 " (cutoff:3.500A) removed outlier: 3.716A pdb=" N VALXA 199 " --> pdb=" O LEUXA 195 " (cutoff:3.500A) Processing helix chain 'YA' and resid 5 through 9 Processing helix chain 'YA' and resid 12 through 31 Processing helix chain 'YA' and resid 32 through 36 Processing helix chain 'YA' and resid 86 through 94 removed outlier: 3.748A pdb=" N VALYA 92 " --> pdb=" O GLUYA 88 " (cutoff:3.500A) removed outlier: 4.373A pdb=" N GLUYA 93 " --> pdb=" O ILEYA 89 " (cutoff:3.500A) removed outlier: 3.904A pdb=" N ARGYA 94 " --> pdb=" O ASPYA 90 " (cutoff:3.500A) Processing helix chain 'YA' and resid 101 through 122 Processing helix chain 'YA' and resid 123 through 127 Processing helix chain 'YA' and resid 130 through 135 Processing helix chain 'YA' and resid 145 through 147 No H-bonds generated for 'chain 'YA' and resid 145 through 147' Processing helix chain 'YA' and resid 148 through 163 removed outlier: 3.656A pdb=" N VALYA 152 " --> pdb=" O GLUYA 148 " (cutoff:3.500A) Processing helix chain 'YA' and resid 174 through 184 Processing helix chain 'YA' and resid 191 through 199 removed outlier: 3.621A pdb=" N LEUYA 198 " --> pdb=" O HISYA 194 " (cutoff:3.500A) removed outlier: 3.716A pdb=" N VALYA 199 " --> pdb=" O LEUYA 195 " (cutoff:3.500A) Processing helix chain 'ZA' and resid 5 through 9 Processing helix chain 'ZA' and resid 12 through 31 Processing helix chain 'ZA' and resid 32 through 36 Processing helix chain 'ZA' and resid 86 through 94 removed outlier: 3.747A pdb=" N VALZA 92 " --> pdb=" O GLUZA 88 " (cutoff:3.500A) removed outlier: 4.372A pdb=" N GLUZA 93 " --> pdb=" O ILEZA 89 " (cutoff:3.500A) removed outlier: 3.904A pdb=" N ARGZA 94 " --> pdb=" O ASPZA 90 " (cutoff:3.500A) Processing helix chain 'ZA' and resid 101 through 122 Processing helix chain 'ZA' and resid 123 through 127 Processing helix chain 'ZA' and resid 130 through 135 Processing helix chain 'ZA' and resid 145 through 147 No H-bonds generated for 'chain 'ZA' and resid 145 through 147' Processing helix chain 'ZA' and resid 148 through 163 removed outlier: 3.656A pdb=" N VALZA 152 " --> pdb=" O GLUZA 148 " (cutoff:3.500A) Processing helix chain 'ZA' and resid 174 through 184 Processing helix chain 'ZA' and resid 191 through 199 removed outlier: 3.621A pdb=" N LEUZA 198 " --> pdb=" O HISZA 194 " (cutoff:3.500A) removed outlier: 3.716A pdb=" N VALZA 199 " --> pdb=" O LEUZA 195 " (cutoff:3.500A) Processing helix chain 'AB' and resid 5 through 9 Processing helix chain 'AB' and resid 12 through 31 Processing helix chain 'AB' and resid 32 through 36 Processing helix chain 'AB' and resid 86 through 94 removed outlier: 3.747A pdb=" N VALAB 92 " --> pdb=" O GLUAB 88 " (cutoff:3.500A) removed outlier: 4.373A pdb=" N GLUAB 93 " --> pdb=" O ILEAB 89 " (cutoff:3.500A) removed outlier: 3.905A pdb=" N ARGAB 94 " --> pdb=" O ASPAB 90 " (cutoff:3.500A) Processing helix chain 'AB' and resid 101 through 122 Processing helix chain 'AB' and resid 123 through 127 Processing helix chain 'AB' and resid 130 through 135 Processing helix chain 'AB' and resid 145 through 147 No H-bonds generated for 'chain 'AB' and resid 145 through 147' Processing helix chain 'AB' and resid 148 through 163 removed outlier: 3.656A pdb=" N VALAB 152 " --> pdb=" O GLUAB 148 " (cutoff:3.500A) Processing helix chain 'AB' and resid 174 through 184 Processing helix chain 'AB' and resid 191 through 199 removed outlier: 3.622A pdb=" N LEUAB 198 " --> pdb=" O HISAB 194 " (cutoff:3.500A) removed outlier: 3.716A pdb=" N VALAB 199 " --> pdb=" O LEUAB 195 " (cutoff:3.500A) Processing helix chain 'BB' and resid 5 through 9 Processing helix chain 'BB' and resid 12 through 31 Processing helix chain 'BB' and resid 32 through 36 Processing helix chain 'BB' and resid 86 through 94 removed outlier: 3.747A pdb=" N VALBB 92 " --> pdb=" O GLUBB 88 " (cutoff:3.500A) removed outlier: 4.373A pdb=" N GLUBB 93 " --> pdb=" O ILEBB 89 " (cutoff:3.500A) removed outlier: 3.904A pdb=" N ARGBB 94 " --> pdb=" O ASPBB 90 " (cutoff:3.500A) Processing helix chain 'BB' and resid 101 through 122 Processing helix chain 'BB' and resid 123 through 127 Processing helix chain 'BB' and resid 130 through 135 Processing helix chain 'BB' and resid 145 through 147 No H-bonds generated for 'chain 'BB' and resid 145 through 147' Processing helix chain 'BB' and resid 148 through 163 removed outlier: 3.656A pdb=" N VALBB 152 " --> pdb=" O GLUBB 148 " (cutoff:3.500A) Processing helix chain 'BB' and resid 174 through 184 Processing helix chain 'BB' and resid 191 through 199 removed outlier: 3.621A pdb=" N LEUBB 198 " --> pdb=" O HISBB 194 " (cutoff:3.500A) removed outlier: 3.716A pdb=" N VALBB 199 " --> pdb=" O LEUBB 195 " (cutoff:3.500A) Processing helix chain 'CB' and resid 5 through 9 Processing helix chain 'CB' and resid 12 through 31 Processing helix chain 'CB' and resid 32 through 36 Processing helix chain 'CB' and resid 86 through 94 removed outlier: 3.747A pdb=" N VALCB 92 " --> pdb=" O GLUCB 88 " (cutoff:3.500A) removed outlier: 4.372A pdb=" N GLUCB 93 " --> pdb=" O ILECB 89 " (cutoff:3.500A) removed outlier: 3.904A pdb=" N ARGCB 94 " --> pdb=" O ASPCB 90 " (cutoff:3.500A) Processing helix chain 'CB' and resid 101 through 122 Processing helix chain 'CB' and resid 123 through 127 Processing helix chain 'CB' and resid 130 through 135 Processing helix chain 'CB' and resid 145 through 147 No H-bonds generated for 'chain 'CB' and resid 145 through 147' Processing helix chain 'CB' and resid 148 through 163 removed outlier: 3.657A pdb=" N VALCB 152 " --> pdb=" O GLUCB 148 " (cutoff:3.500A) Processing helix chain 'CB' and resid 174 through 184 Processing helix chain 'CB' and resid 191 through 199 removed outlier: 3.622A pdb=" N LEUCB 198 " --> pdb=" O HISCB 194 " (cutoff:3.500A) removed outlier: 3.716A pdb=" N VALCB 199 " --> pdb=" O LEUCB 195 " (cutoff:3.500A) Processing helix chain 'DB' and resid 5 through 9 Processing helix chain 'DB' and resid 12 through 31 Processing helix chain 'DB' and resid 32 through 36 Processing helix chain 'DB' and resid 86 through 94 removed outlier: 3.747A pdb=" N VALDB 92 " --> pdb=" O GLUDB 88 " (cutoff:3.500A) removed outlier: 4.373A pdb=" N GLUDB 93 " --> pdb=" O ILEDB 89 " (cutoff:3.500A) removed outlier: 3.904A pdb=" N ARGDB 94 " --> pdb=" O ASPDB 90 " (cutoff:3.500A) Processing helix chain 'DB' and resid 101 through 122 Processing helix chain 'DB' and resid 123 through 127 Processing helix chain 'DB' and resid 130 through 135 Processing helix chain 'DB' and resid 145 through 147 No H-bonds generated for 'chain 'DB' and resid 145 through 147' Processing helix chain 'DB' and resid 148 through 163 removed outlier: 3.656A pdb=" N VALDB 152 " --> pdb=" O GLUDB 148 " (cutoff:3.500A) Processing helix chain 'DB' and resid 174 through 184 Processing helix chain 'DB' and resid 191 through 199 removed outlier: 3.621A pdb=" N LEUDB 198 " --> pdb=" O HISDB 194 " (cutoff:3.500A) removed outlier: 3.716A pdb=" N VALDB 199 " --> pdb=" O LEUDB 195 " (cutoff:3.500A) Processing helix chain 'EB' and resid 5 through 9 Processing helix chain 'EB' and resid 12 through 31 Processing helix chain 'EB' and resid 32 through 36 Processing helix chain 'EB' and resid 86 through 94 removed outlier: 3.748A pdb=" N VALEB 92 " --> pdb=" O GLUEB 88 " (cutoff:3.500A) removed outlier: 4.372A pdb=" N GLUEB 93 " --> pdb=" O ILEEB 89 " (cutoff:3.500A) removed outlier: 3.905A pdb=" N ARGEB 94 " --> pdb=" O ASPEB 90 " (cutoff:3.500A) Processing helix chain 'EB' and resid 101 through 122 Processing helix chain 'EB' and resid 123 through 127 Processing helix chain 'EB' and resid 130 through 135 Processing helix chain 'EB' and resid 145 through 147 No H-bonds generated for 'chain 'EB' and resid 145 through 147' Processing helix chain 'EB' and resid 148 through 163 removed outlier: 3.656A pdb=" N VALEB 152 " --> pdb=" O GLUEB 148 " (cutoff:3.500A) Processing helix chain 'EB' and resid 174 through 184 Processing helix chain 'EB' and resid 191 through 199 removed outlier: 3.622A pdb=" N LEUEB 198 " --> pdb=" O HISEB 194 " (cutoff:3.500A) removed outlier: 3.716A pdb=" N VALEB 199 " --> pdb=" O LEUEB 195 " (cutoff:3.500A) Processing helix chain 'FB' and resid 5 through 9 Processing helix chain 'FB' and resid 12 through 31 Processing helix chain 'FB' and resid 32 through 36 Processing helix chain 'FB' and resid 86 through 94 removed outlier: 3.747A pdb=" N VALFB 92 " --> pdb=" O GLUFB 88 " (cutoff:3.500A) removed outlier: 4.373A pdb=" N GLUFB 93 " --> pdb=" O ILEFB 89 " (cutoff:3.500A) removed outlier: 3.905A pdb=" N ARGFB 94 " --> pdb=" O ASPFB 90 " (cutoff:3.500A) Processing helix chain 'FB' and resid 101 through 122 Processing helix chain 'FB' and resid 123 through 127 Processing helix chain 'FB' and resid 130 through 135 Processing helix chain 'FB' and resid 145 through 147 No H-bonds generated for 'chain 'FB' and resid 145 through 147' Processing helix chain 'FB' and resid 148 through 163 removed outlier: 3.656A pdb=" N VALFB 152 " --> pdb=" O GLUFB 148 " (cutoff:3.500A) Processing helix chain 'FB' and resid 174 through 184 Processing helix chain 'FB' and resid 191 through 199 removed outlier: 3.622A pdb=" N LEUFB 198 " --> pdb=" O HISFB 194 " (cutoff:3.500A) removed outlier: 3.716A pdb=" N VALFB 199 " --> pdb=" O LEUFB 195 " (cutoff:3.500A) Processing helix chain 'GB' and resid 5 through 9 Processing helix chain 'GB' and resid 12 through 31 Processing helix chain 'GB' and resid 32 through 36 Processing helix chain 'GB' and resid 86 through 94 removed outlier: 3.748A pdb=" N VALGB 92 " --> pdb=" O GLUGB 88 " (cutoff:3.500A) removed outlier: 4.373A pdb=" N GLUGB 93 " --> pdb=" O ILEGB 89 " (cutoff:3.500A) removed outlier: 3.904A pdb=" N ARGGB 94 " --> pdb=" O ASPGB 90 " (cutoff:3.500A) Processing helix chain 'GB' and resid 101 through 122 Processing helix chain 'GB' and resid 123 through 127 Processing helix chain 'GB' and resid 130 through 135 Processing helix chain 'GB' and resid 145 through 147 No H-bonds generated for 'chain 'GB' and resid 145 through 147' Processing helix chain 'GB' and resid 148 through 163 removed outlier: 3.656A pdb=" N VALGB 152 " --> pdb=" O GLUGB 148 " (cutoff:3.500A) Processing helix chain 'GB' and resid 174 through 184 Processing helix chain 'GB' and resid 191 through 199 removed outlier: 3.622A pdb=" N LEUGB 198 " --> pdb=" O HISGB 194 " (cutoff:3.500A) removed outlier: 3.717A pdb=" N VALGB 199 " --> pdb=" O LEUGB 195 " (cutoff:3.500A) Processing helix chain 'HB' and resid 5 through 9 Processing helix chain 'HB' and resid 12 through 31 Processing helix chain 'HB' and resid 32 through 36 Processing helix chain 'HB' and resid 86 through 94 removed outlier: 3.748A pdb=" N VALHB 92 " --> pdb=" O GLUHB 88 " (cutoff:3.500A) removed outlier: 4.373A pdb=" N GLUHB 93 " --> pdb=" O ILEHB 89 " (cutoff:3.500A) removed outlier: 3.904A pdb=" N ARGHB 94 " --> pdb=" O ASPHB 90 " (cutoff:3.500A) Processing helix chain 'HB' and resid 101 through 122 Processing helix chain 'HB' and resid 123 through 127 Processing helix chain 'HB' and resid 130 through 135 Processing helix chain 'HB' and resid 145 through 147 No H-bonds generated for 'chain 'HB' and resid 145 through 147' Processing helix chain 'HB' and resid 148 through 163 removed outlier: 3.656A pdb=" N VALHB 152 " --> pdb=" O GLUHB 148 " (cutoff:3.500A) Processing helix chain 'HB' and resid 174 through 184 Processing helix chain 'HB' and resid 191 through 199 removed outlier: 3.622A pdb=" N LEUHB 198 " --> pdb=" O HISHB 194 " (cutoff:3.500A) removed outlier: 3.717A pdb=" N VALHB 199 " --> pdb=" O LEUHB 195 " (cutoff:3.500A) Processing sheet with id=AA1, first strand: chain 'A' and resid 38 through 39 removed outlier: 6.443A pdb=" N ASP A 38 " --> pdb=" O LEU A 224 " (cutoff:3.500A) removed outlier: 7.449A pdb=" N LEU A 226 " --> pdb=" O ASP A 38 " (cutoff:3.500A) removed outlier: 10.486A pdb=" N LEU A 226 " --> pdb=" O LEU A 253 " (cutoff:3.500A) removed outlier: 11.436A pdb=" N LEU A 253 " --> pdb=" O LEU A 226 " (cutoff:3.500A) removed outlier: 9.669A pdb=" N THR A 228 " --> pdb=" O THR A 251 " (cutoff:3.500A) removed outlier: 8.306A pdb=" N THR A 251 " --> pdb=" O THR A 228 " (cutoff:3.500A) removed outlier: 7.206A pdb=" N VAL A 230 " --> pdb=" O THR A 249 " (cutoff:3.500A) removed outlier: 8.342A pdb=" N THR A 249 " --> pdb=" O VAL A 230 " (cutoff:3.500A) removed outlier: 5.535A pdb=" N ILE A 232 " --> pdb=" O GLN A 247 " (cutoff:3.500A) removed outlier: 7.014A pdb=" N GLN A 247 " --> pdb=" O ILE A 232 " (cutoff:3.500A) removed outlier: 5.553A pdb=" N TYR A 234 " --> pdb=" O TYR A 245 " (cutoff:3.500A) removed outlier: 6.463A pdb=" N TYR A 245 " --> pdb=" O TYR A 234 " (cutoff:3.500A) removed outlier: 4.900A pdb=" N ARGFB 54 " --> pdb=" O ALAFB 71 " (cutoff:3.500A) removed outlier: 8.380A pdb=" N LYSFB 73 " --> pdb=" O THRFB 52 " (cutoff:3.500A) removed outlier: 7.249A pdb=" N THRFB 52 " --> pdb=" O LYSFB 73 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'A' and resid 49 through 57 removed outlier: 7.249A pdb=" N THR A 52 " --> pdb=" O LYS A 73 " (cutoff:3.500A) removed outlier: 8.381A pdb=" N LYS A 73 " --> pdb=" O THR A 52 " (cutoff:3.500A) removed outlier: 4.900A pdb=" N ARG A 54 " --> pdb=" O ALA A 71 " (cutoff:3.500A) removed outlier: 6.463A pdb=" N TYRFB 245 " --> pdb=" O TYRFB 234 " (cutoff:3.500A) removed outlier: 5.553A pdb=" N TYRFB 234 " --> pdb=" O TYRFB 245 " (cutoff:3.500A) removed outlier: 7.014A pdb=" N GLNFB 247 " --> pdb=" O ILEFB 232 " (cutoff:3.500A) removed outlier: 5.535A pdb=" N ILEFB 232 " --> pdb=" O GLNFB 247 " (cutoff:3.500A) removed outlier: 8.342A pdb=" N THRFB 249 " --> pdb=" O VALFB 230 " (cutoff:3.500A) removed outlier: 7.206A pdb=" N VALFB 230 " --> pdb=" O THRFB 249 " (cutoff:3.500A) removed outlier: 8.306A pdb=" N THRFB 251 " --> pdb=" O THRFB 228 " (cutoff:3.500A) removed outlier: 9.669A pdb=" N THRFB 228 " --> pdb=" O THRFB 251 " (cutoff:3.500A) removed outlier: 11.436A pdb=" N LEUFB 253 " --> pdb=" O LEUFB 226 " (cutoff:3.500A) removed outlier: 10.485A pdb=" N LEUFB 226 " --> pdb=" O LEUFB 253 " (cutoff:3.500A) removed outlier: 6.444A pdb=" N ASPFB 38 " --> pdb=" O LEUFB 224 " (cutoff:3.500A) removed outlier: 7.449A pdb=" N LEUFB 226 " --> pdb=" O ASPFB 38 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'A' and resid 140 through 141 removed outlier: 6.474A pdb=" N LEU A 140 " --> pdb=" O SER A 264 " (cutoff:3.500A) removed outlier: 8.523A pdb=" N ILE A 204 " --> pdb=" O TYR A 169 " (cutoff:3.500A) removed outlier: 6.612A pdb=" N VAL A 171 " --> pdb=" O ILE A 204 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'A' and resid 185 through 186 Processing sheet with id=AA5, first strand: chain 'B' and resid 38 through 39 removed outlier: 6.443A pdb=" N ASP B 38 " --> pdb=" O LEU B 224 " (cutoff:3.500A) removed outlier: 7.449A pdb=" N LEU B 226 " --> pdb=" O ASP B 38 " (cutoff:3.500A) removed outlier: 10.485A pdb=" N LEU B 226 " --> pdb=" O LEU B 253 " (cutoff:3.500A) removed outlier: 11.436A pdb=" N LEU B 253 " --> pdb=" O LEU B 226 " (cutoff:3.500A) removed outlier: 9.668A pdb=" N THR B 228 " --> pdb=" O THR B 251 " (cutoff:3.500A) removed outlier: 8.306A pdb=" N THR B 251 " --> pdb=" O THR B 228 " (cutoff:3.500A) removed outlier: 7.206A pdb=" N VAL B 230 " --> pdb=" O THR B 249 " (cutoff:3.500A) removed outlier: 8.343A pdb=" N THR B 249 " --> pdb=" O VAL B 230 " (cutoff:3.500A) removed outlier: 5.536A pdb=" N ILE B 232 " --> pdb=" O GLN B 247 " (cutoff:3.500A) removed outlier: 7.014A pdb=" N GLN B 247 " --> pdb=" O ILE B 232 " (cutoff:3.500A) removed outlier: 5.553A pdb=" N TYR B 234 " --> pdb=" O TYR B 245 " (cutoff:3.500A) removed outlier: 6.462A pdb=" N TYR B 245 " --> pdb=" O TYR B 234 " (cutoff:3.500A) removed outlier: 4.900A pdb=" N ARGCB 54 " --> pdb=" O ALACB 71 " (cutoff:3.500A) removed outlier: 8.380A pdb=" N LYSCB 73 " --> pdb=" O THRCB 52 " (cutoff:3.500A) removed outlier: 7.250A pdb=" N THRCB 52 " --> pdb=" O LYSCB 73 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'B' and resid 49 through 57 removed outlier: 7.249A pdb=" N THR B 52 " --> pdb=" O LYS B 73 " (cutoff:3.500A) removed outlier: 8.380A pdb=" N LYS B 73 " --> pdb=" O THR B 52 " (cutoff:3.500A) removed outlier: 4.900A pdb=" N ARG B 54 " --> pdb=" O ALA B 71 " (cutoff:3.500A) removed outlier: 6.463A pdb=" N TYRCB 245 " --> pdb=" O TYRCB 234 " (cutoff:3.500A) removed outlier: 5.553A pdb=" N TYRCB 234 " --> pdb=" O TYRCB 245 " (cutoff:3.500A) removed outlier: 7.014A pdb=" N GLNCB 247 " --> pdb=" O ILECB 232 " (cutoff:3.500A) removed outlier: 5.535A pdb=" N ILECB 232 " --> pdb=" O GLNCB 247 " (cutoff:3.500A) removed outlier: 8.343A pdb=" N THRCB 249 " --> pdb=" O VALCB 230 " (cutoff:3.500A) removed outlier: 7.206A pdb=" N VALCB 230 " --> pdb=" O THRCB 249 " (cutoff:3.500A) removed outlier: 8.306A pdb=" N THRCB 251 " --> pdb=" O THRCB 228 " (cutoff:3.500A) removed outlier: 9.669A pdb=" N THRCB 228 " --> pdb=" O THRCB 251 " (cutoff:3.500A) removed outlier: 11.437A pdb=" N LEUCB 253 " --> pdb=" O LEUCB 226 " (cutoff:3.500A) removed outlier: 10.486A pdb=" N LEUCB 226 " --> pdb=" O LEUCB 253 " (cutoff:3.500A) removed outlier: 6.443A pdb=" N ASPCB 38 " --> pdb=" O LEUCB 224 " (cutoff:3.500A) removed outlier: 7.449A pdb=" N LEUCB 226 " --> pdb=" O ASPCB 38 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'B' and resid 140 through 141 removed outlier: 6.475A pdb=" N LEU B 140 " --> pdb=" O SER B 264 " (cutoff:3.500A) removed outlier: 8.523A pdb=" N ILE B 204 " --> pdb=" O TYR B 169 " (cutoff:3.500A) removed outlier: 6.614A pdb=" N VAL B 171 " --> pdb=" O ILE B 204 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'B' and resid 185 through 186 Processing sheet with id=AA9, first strand: chain 'C' and resid 38 through 39 removed outlier: 6.444A pdb=" N ASP C 38 " --> pdb=" O LEU C 224 " (cutoff:3.500A) removed outlier: 7.449A pdb=" N LEU C 226 " --> pdb=" O ASP C 38 " (cutoff:3.500A) removed outlier: 10.485A pdb=" N LEU C 226 " --> pdb=" O LEU C 253 " (cutoff:3.500A) removed outlier: 11.436A pdb=" N LEU C 253 " --> pdb=" O LEU C 226 " (cutoff:3.500A) removed outlier: 9.669A pdb=" N THR C 228 " --> pdb=" O THR C 251 " (cutoff:3.500A) removed outlier: 8.306A pdb=" N THR C 251 " --> pdb=" O THR C 228 " (cutoff:3.500A) removed outlier: 7.206A pdb=" N VAL C 230 " --> pdb=" O THR C 249 " (cutoff:3.500A) removed outlier: 8.342A pdb=" N THR C 249 " --> pdb=" O VAL C 230 " (cutoff:3.500A) removed outlier: 5.535A pdb=" N ILE C 232 " --> pdb=" O GLN C 247 " (cutoff:3.500A) removed outlier: 7.014A pdb=" N GLN C 247 " --> pdb=" O ILE C 232 " (cutoff:3.500A) removed outlier: 5.553A pdb=" N TYR C 234 " --> pdb=" O TYR C 245 " (cutoff:3.500A) removed outlier: 6.463A pdb=" N TYR C 245 " --> pdb=" O TYR C 234 " (cutoff:3.500A) removed outlier: 4.899A pdb=" N ARG Z 54 " --> pdb=" O ALA Z 71 " (cutoff:3.500A) removed outlier: 8.381A pdb=" N LYS Z 73 " --> pdb=" O THR Z 52 " (cutoff:3.500A) removed outlier: 7.248A pdb=" N THR Z 52 " --> pdb=" O LYS Z 73 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain 'C' and resid 49 through 57 removed outlier: 7.249A pdb=" N THR C 52 " --> pdb=" O LYS C 73 " (cutoff:3.500A) removed outlier: 8.380A pdb=" N LYS C 73 " --> pdb=" O THR C 52 " (cutoff:3.500A) removed outlier: 4.900A pdb=" N ARG C 54 " --> pdb=" O ALA C 71 " (cutoff:3.500A) removed outlier: 6.463A pdb=" N TYR Z 245 " --> pdb=" O TYR Z 234 " (cutoff:3.500A) removed outlier: 5.553A pdb=" N TYR Z 234 " --> pdb=" O TYR Z 245 " (cutoff:3.500A) removed outlier: 7.014A pdb=" N GLN Z 247 " --> pdb=" O ILE Z 232 " (cutoff:3.500A) removed outlier: 5.535A pdb=" N ILE Z 232 " --> pdb=" O GLN Z 247 " (cutoff:3.500A) removed outlier: 8.342A pdb=" N THR Z 249 " --> pdb=" O VAL Z 230 " (cutoff:3.500A) removed outlier: 7.206A pdb=" N VAL Z 230 " --> pdb=" O THR Z 249 " (cutoff:3.500A) removed outlier: 8.306A pdb=" N THR Z 251 " --> pdb=" O THR Z 228 " (cutoff:3.500A) removed outlier: 9.668A pdb=" N THR Z 228 " --> pdb=" O THR Z 251 " (cutoff:3.500A) removed outlier: 11.436A pdb=" N LEU Z 253 " --> pdb=" O LEU Z 226 " (cutoff:3.500A) removed outlier: 10.485A pdb=" N LEU Z 226 " --> pdb=" O LEU Z 253 " (cutoff:3.500A) removed outlier: 6.444A pdb=" N ASP Z 38 " --> pdb=" O LEU Z 224 " (cutoff:3.500A) removed outlier: 7.449A pdb=" N LEU Z 226 " --> pdb=" O ASP Z 38 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain 'C' and resid 140 through 141 removed outlier: 6.474A pdb=" N LEU C 140 " --> pdb=" O SER C 264 " (cutoff:3.500A) removed outlier: 8.523A pdb=" N ILE C 204 " --> pdb=" O TYR C 169 " (cutoff:3.500A) removed outlier: 6.613A pdb=" N VAL C 171 " --> pdb=" O ILE C 204 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'C' and resid 185 through 186 Processing sheet with id=AB4, first strand: chain 'D' and resid 38 through 39 removed outlier: 6.444A pdb=" N ASP D 38 " --> pdb=" O LEU D 224 " (cutoff:3.500A) removed outlier: 7.449A pdb=" N LEU D 226 " --> pdb=" O ASP D 38 " (cutoff:3.500A) removed outlier: 10.485A pdb=" N LEU D 226 " --> pdb=" O LEU D 253 " (cutoff:3.500A) removed outlier: 11.436A pdb=" N LEU D 253 " --> pdb=" O LEU D 226 " (cutoff:3.500A) removed outlier: 9.668A pdb=" N THR D 228 " --> pdb=" O THR D 251 " (cutoff:3.500A) removed outlier: 8.306A pdb=" N THR D 251 " --> pdb=" O THR D 228 " (cutoff:3.500A) removed outlier: 7.206A pdb=" N VAL D 230 " --> pdb=" O THR D 249 " (cutoff:3.500A) removed outlier: 8.342A pdb=" N THR D 249 " --> pdb=" O VAL D 230 " (cutoff:3.500A) removed outlier: 5.535A pdb=" N ILE D 232 " --> pdb=" O GLN D 247 " (cutoff:3.500A) removed outlier: 7.014A pdb=" N GLN D 247 " --> pdb=" O ILE D 232 " (cutoff:3.500A) removed outlier: 5.553A pdb=" N TYR D 234 " --> pdb=" O TYR D 245 " (cutoff:3.500A) removed outlier: 6.463A pdb=" N TYR D 245 " --> pdb=" O TYR D 234 " (cutoff:3.500A) removed outlier: 4.900A pdb=" N ARG N 54 " --> pdb=" O ALA N 71 " (cutoff:3.500A) removed outlier: 8.380A pdb=" N LYS N 73 " --> pdb=" O THR N 52 " (cutoff:3.500A) removed outlier: 7.249A pdb=" N THR N 52 " --> pdb=" O LYS N 73 " (cutoff:3.500A) Processing sheet with id=AB5, first strand: chain 'D' and resid 49 through 57 removed outlier: 7.248A pdb=" N THR D 52 " --> pdb=" O LYS D 73 " (cutoff:3.500A) removed outlier: 8.381A pdb=" N LYS D 73 " --> pdb=" O THR D 52 " (cutoff:3.500A) removed outlier: 4.900A pdb=" N ARG D 54 " --> pdb=" O ALA D 71 " (cutoff:3.500A) removed outlier: 6.463A pdb=" N TYR N 245 " --> pdb=" O TYR N 234 " (cutoff:3.500A) removed outlier: 5.553A pdb=" N TYR N 234 " --> pdb=" O TYR N 245 " (cutoff:3.500A) removed outlier: 7.013A pdb=" N GLN N 247 " --> pdb=" O ILE N 232 " (cutoff:3.500A) removed outlier: 5.535A pdb=" N ILE N 232 " --> pdb=" O GLN N 247 " (cutoff:3.500A) removed outlier: 8.342A pdb=" N THR N 249 " --> pdb=" O VAL N 230 " (cutoff:3.500A) removed outlier: 7.207A pdb=" N VAL N 230 " --> pdb=" O THR N 249 " (cutoff:3.500A) removed outlier: 8.305A pdb=" N THR N 251 " --> pdb=" O THR N 228 " (cutoff:3.500A) removed outlier: 9.668A pdb=" N THR N 228 " --> pdb=" O THR N 251 " (cutoff:3.500A) removed outlier: 11.436A pdb=" N LEU N 253 " --> pdb=" O LEU N 226 " (cutoff:3.500A) removed outlier: 10.485A pdb=" N LEU N 226 " --> pdb=" O LEU N 253 " (cutoff:3.500A) removed outlier: 6.444A pdb=" N ASP N 38 " --> pdb=" O LEU N 224 " (cutoff:3.500A) removed outlier: 7.449A pdb=" N LEU N 226 " --> pdb=" O ASP N 38 " (cutoff:3.500A) Processing sheet with id=AB6, first strand: chain 'D' and resid 140 through 141 removed outlier: 6.473A pdb=" N LEU D 140 " --> pdb=" O SER D 264 " (cutoff:3.500A) removed outlier: 8.523A pdb=" N ILE D 204 " --> pdb=" O TYR D 169 " (cutoff:3.500A) removed outlier: 6.612A pdb=" N VAL D 171 " --> pdb=" O ILE D 204 " (cutoff:3.500A) Processing sheet with id=AB7, first strand: chain 'D' and resid 185 through 186 Processing sheet with id=AB8, first strand: chain 'E' and resid 38 through 39 removed outlier: 6.444A pdb=" N ASP E 38 " --> pdb=" O LEU E 224 " (cutoff:3.500A) removed outlier: 7.449A pdb=" N LEU E 226 " --> pdb=" O ASP E 38 " (cutoff:3.500A) removed outlier: 10.485A pdb=" N LEU E 226 " --> pdb=" O LEU E 253 " (cutoff:3.500A) removed outlier: 11.436A pdb=" N LEU E 253 " --> pdb=" O LEU E 226 " (cutoff:3.500A) removed outlier: 9.669A pdb=" N THR E 228 " --> pdb=" O THR E 251 " (cutoff:3.500A) removed outlier: 8.306A pdb=" N THR E 251 " --> pdb=" O THR E 228 " (cutoff:3.500A) removed outlier: 7.207A pdb=" N VAL E 230 " --> pdb=" O THR E 249 " (cutoff:3.500A) removed outlier: 8.343A pdb=" N THR E 249 " --> pdb=" O VAL E 230 " (cutoff:3.500A) removed outlier: 5.536A pdb=" N ILE E 232 " --> pdb=" O GLN E 247 " (cutoff:3.500A) removed outlier: 7.014A pdb=" N GLN E 247 " --> pdb=" O ILE E 232 " (cutoff:3.500A) removed outlier: 5.554A pdb=" N TYR E 234 " --> pdb=" O TYR E 245 " (cutoff:3.500A) removed outlier: 6.463A pdb=" N TYR E 245 " --> pdb=" O TYR E 234 " (cutoff:3.500A) removed outlier: 4.900A pdb=" N ARGKA 54 " --> pdb=" O ALAKA 71 " (cutoff:3.500A) removed outlier: 8.380A pdb=" N LYSKA 73 " --> pdb=" O THRKA 52 " (cutoff:3.500A) removed outlier: 7.248A pdb=" N THRKA 52 " --> pdb=" O LYSKA 73 " (cutoff:3.500A) Processing sheet with id=AB9, first strand: chain 'E' and resid 49 through 57 removed outlier: 7.249A pdb=" N THR E 52 " --> pdb=" O LYS E 73 " (cutoff:3.500A) removed outlier: 8.381A pdb=" N LYS E 73 " --> pdb=" O THR E 52 " (cutoff:3.500A) removed outlier: 4.900A pdb=" N ARG E 54 " --> pdb=" O ALA E 71 " (cutoff:3.500A) removed outlier: 6.464A pdb=" N TYRKA 245 " --> pdb=" O TYRKA 234 " (cutoff:3.500A) removed outlier: 5.552A pdb=" N TYRKA 234 " --> pdb=" O TYRKA 245 " (cutoff:3.500A) removed outlier: 7.014A pdb=" N GLNKA 247 " --> pdb=" O ILEKA 232 " (cutoff:3.500A) removed outlier: 5.534A pdb=" N ILEKA 232 " --> pdb=" O GLNKA 247 " (cutoff:3.500A) removed outlier: 8.341A pdb=" N THRKA 249 " --> pdb=" O VALKA 230 " (cutoff:3.500A) removed outlier: 7.206A pdb=" N VALKA 230 " --> pdb=" O THRKA 249 " (cutoff:3.500A) removed outlier: 8.306A pdb=" N THRKA 251 " --> pdb=" O THRKA 228 " (cutoff:3.500A) removed outlier: 9.669A pdb=" N THRKA 228 " --> pdb=" O THRKA 251 " (cutoff:3.500A) removed outlier: 11.436A pdb=" N LEUKA 253 " --> pdb=" O LEUKA 226 " (cutoff:3.500A) removed outlier: 10.485A pdb=" N LEUKA 226 " --> pdb=" O LEUKA 253 " (cutoff:3.500A) removed outlier: 6.444A pdb=" N ASPKA 38 " --> pdb=" O LEUKA 224 " (cutoff:3.500A) removed outlier: 7.450A pdb=" N LEUKA 226 " --> pdb=" O ASPKA 38 " (cutoff:3.500A) Processing sheet with id=AC1, first strand: chain 'E' and resid 140 through 141 removed outlier: 6.474A pdb=" N LEU E 140 " --> pdb=" O SER E 264 " (cutoff:3.500A) removed outlier: 8.524A pdb=" N ILE E 204 " --> pdb=" O TYR E 169 " (cutoff:3.500A) removed outlier: 6.613A pdb=" N VAL E 171 " --> pdb=" O ILE E 204 " (cutoff:3.500A) Processing sheet with id=AC2, first strand: chain 'E' and resid 185 through 186 Processing sheet with id=AC3, first strand: chain 'F' and resid 38 through 39 removed outlier: 6.443A pdb=" N ASP F 38 " --> pdb=" O LEU F 224 " (cutoff:3.500A) removed outlier: 7.449A pdb=" N LEU F 226 " --> pdb=" O ASP F 38 " (cutoff:3.500A) removed outlier: 10.486A pdb=" N LEU F 226 " --> pdb=" O LEU F 253 " (cutoff:3.500A) removed outlier: 11.436A pdb=" N LEU F 253 " --> pdb=" O LEU F 226 " (cutoff:3.500A) removed outlier: 9.669A pdb=" N THR F 228 " --> pdb=" O THR F 251 " (cutoff:3.500A) removed outlier: 8.306A pdb=" N THR F 251 " --> pdb=" O THR F 228 " (cutoff:3.500A) removed outlier: 7.206A pdb=" N VAL F 230 " --> pdb=" O THR F 249 " (cutoff:3.500A) removed outlier: 8.342A pdb=" N THR F 249 " --> pdb=" O VAL F 230 " (cutoff:3.500A) removed outlier: 5.535A pdb=" N ILE F 232 " --> pdb=" O GLN F 247 " (cutoff:3.500A) removed outlier: 7.014A pdb=" N GLN F 247 " --> pdb=" O ILE F 232 " (cutoff:3.500A) removed outlier: 5.553A pdb=" N TYR F 234 " --> pdb=" O TYR F 245 " (cutoff:3.500A) removed outlier: 6.463A pdb=" N TYR F 245 " --> pdb=" O TYR F 234 " (cutoff:3.500A) removed outlier: 4.900A pdb=" N ARGQA 54 " --> pdb=" O ALAQA 71 " (cutoff:3.500A) removed outlier: 8.380A pdb=" N LYSQA 73 " --> pdb=" O THRQA 52 " (cutoff:3.500A) removed outlier: 7.249A pdb=" N THRQA 52 " --> pdb=" O LYSQA 73 " (cutoff:3.500A) Processing sheet with id=AC4, first strand: chain 'F' and resid 49 through 57 removed outlier: 7.249A pdb=" N THR F 52 " --> pdb=" O LYS F 73 " (cutoff:3.500A) removed outlier: 8.381A pdb=" N LYS F 73 " --> pdb=" O THR F 52 " (cutoff:3.500A) removed outlier: 4.900A pdb=" N ARG F 54 " --> pdb=" O ALA F 71 " (cutoff:3.500A) removed outlier: 6.463A pdb=" N TYRQA 245 " --> pdb=" O TYRQA 234 " (cutoff:3.500A) removed outlier: 5.553A pdb=" N TYRQA 234 " --> pdb=" O TYRQA 245 " (cutoff:3.500A) removed outlier: 7.014A pdb=" N GLNQA 247 " --> pdb=" O ILEQA 232 " (cutoff:3.500A) removed outlier: 5.535A pdb=" N ILEQA 232 " --> pdb=" O GLNQA 247 " (cutoff:3.500A) removed outlier: 8.342A pdb=" N THRQA 249 " --> pdb=" O VALQA 230 " (cutoff:3.500A) removed outlier: 7.206A pdb=" N VALQA 230 " --> pdb=" O THRQA 249 " (cutoff:3.500A) removed outlier: 8.306A pdb=" N THRQA 251 " --> pdb=" O THRQA 228 " (cutoff:3.500A) removed outlier: 9.669A pdb=" N THRQA 228 " --> pdb=" O THRQA 251 " (cutoff:3.500A) removed outlier: 11.436A pdb=" N LEUQA 253 " --> pdb=" O LEUQA 226 " (cutoff:3.500A) removed outlier: 10.485A pdb=" N LEUQA 226 " --> pdb=" O LEUQA 253 " (cutoff:3.500A) removed outlier: 6.444A pdb=" N ASPQA 38 " --> pdb=" O LEUQA 224 " (cutoff:3.500A) removed outlier: 7.449A pdb=" N LEUQA 226 " --> pdb=" O ASPQA 38 " (cutoff:3.500A) Processing sheet with id=AC5, first strand: chain 'F' and resid 140 through 141 removed outlier: 6.474A pdb=" N LEU F 140 " --> pdb=" O SER F 264 " (cutoff:3.500A) removed outlier: 8.523A pdb=" N ILE F 204 " --> pdb=" O TYR F 169 " (cutoff:3.500A) removed outlier: 6.612A pdb=" N VAL F 171 " --> pdb=" O ILE F 204 " (cutoff:3.500A) Processing sheet with id=AC6, first strand: chain 'F' and resid 185 through 186 Processing sheet with id=AC7, first strand: chain 'G' and resid 38 through 39 removed outlier: 6.444A pdb=" N ASP G 38 " --> pdb=" O LEU G 224 " (cutoff:3.500A) removed outlier: 7.449A pdb=" N LEU G 226 " --> pdb=" O ASP G 38 " (cutoff:3.500A) removed outlier: 10.485A pdb=" N LEU G 226 " --> pdb=" O LEU G 253 " (cutoff:3.500A) removed outlier: 11.436A pdb=" N LEU G 253 " --> pdb=" O LEU G 226 " (cutoff:3.500A) removed outlier: 9.668A pdb=" N THR G 228 " --> pdb=" O THR G 251 " (cutoff:3.500A) removed outlier: 8.306A pdb=" N THR G 251 " --> pdb=" O THR G 228 " (cutoff:3.500A) removed outlier: 7.206A pdb=" N VAL G 230 " --> pdb=" O THR G 249 " (cutoff:3.500A) removed outlier: 8.342A pdb=" N THR G 249 " --> pdb=" O VAL G 230 " (cutoff:3.500A) removed outlier: 5.536A pdb=" N ILE G 232 " --> pdb=" O GLN G 247 " (cutoff:3.500A) removed outlier: 7.013A pdb=" N GLN G 247 " --> pdb=" O ILE G 232 " (cutoff:3.500A) removed outlier: 5.553A pdb=" N TYR G 234 " --> pdb=" O TYR G 245 " (cutoff:3.500A) removed outlier: 6.463A pdb=" N TYR G 245 " --> pdb=" O TYR G 234 " (cutoff:3.500A) removed outlier: 4.900A pdb=" N ARGXA 54 " --> pdb=" O ALAXA 71 " (cutoff:3.500A) removed outlier: 8.381A pdb=" N LYSXA 73 " --> pdb=" O THRXA 52 " (cutoff:3.500A) removed outlier: 7.249A pdb=" N THRXA 52 " --> pdb=" O LYSXA 73 " (cutoff:3.500A) Processing sheet with id=AC8, first strand: chain 'G' and resid 49 through 57 removed outlier: 7.249A pdb=" N THR G 52 " --> pdb=" O LYS G 73 " (cutoff:3.500A) removed outlier: 8.380A pdb=" N LYS G 73 " --> pdb=" O THR G 52 " (cutoff:3.500A) removed outlier: 4.900A pdb=" N ARG G 54 " --> pdb=" O ALA G 71 " (cutoff:3.500A) removed outlier: 6.464A pdb=" N TYRXA 245 " --> pdb=" O TYRXA 234 " (cutoff:3.500A) removed outlier: 5.553A pdb=" N TYRXA 234 " --> pdb=" O TYRXA 245 " (cutoff:3.500A) removed outlier: 7.014A pdb=" N GLNXA 247 " --> pdb=" O ILEXA 232 " (cutoff:3.500A) removed outlier: 5.536A pdb=" N ILEXA 232 " --> pdb=" O GLNXA 247 " (cutoff:3.500A) removed outlier: 8.342A pdb=" N THRXA 249 " --> pdb=" O VALXA 230 " (cutoff:3.500A) removed outlier: 7.207A pdb=" N VALXA 230 " --> pdb=" O THRXA 249 " (cutoff:3.500A) removed outlier: 8.306A pdb=" N THRXA 251 " --> pdb=" O THRXA 228 " (cutoff:3.500A) removed outlier: 9.669A pdb=" N THRXA 228 " --> pdb=" O THRXA 251 " (cutoff:3.500A) removed outlier: 11.436A pdb=" N LEUXA 253 " --> pdb=" O LEUXA 226 " (cutoff:3.500A) removed outlier: 10.485A pdb=" N LEUXA 226 " --> pdb=" O LEUXA 253 " (cutoff:3.500A) removed outlier: 6.443A pdb=" N ASPXA 38 " --> pdb=" O LEUXA 224 " (cutoff:3.500A) removed outlier: 7.449A pdb=" N LEUXA 226 " --> pdb=" O ASPXA 38 " (cutoff:3.500A) Processing sheet with id=AC9, first strand: chain 'G' and resid 140 through 141 removed outlier: 6.474A pdb=" N LEU G 140 " --> pdb=" O SER G 264 " (cutoff:3.500A) removed outlier: 8.523A pdb=" N ILE G 204 " --> pdb=" O TYR G 169 " (cutoff:3.500A) removed outlier: 6.613A pdb=" N VAL G 171 " --> pdb=" O ILE G 204 " (cutoff:3.500A) Processing sheet with id=AD1, first strand: chain 'G' and resid 185 through 186 Processing sheet with id=AD2, first strand: chain 'H' and resid 38 through 39 removed outlier: 6.444A pdb=" N ASP H 38 " --> pdb=" O LEU H 224 " (cutoff:3.500A) removed outlier: 7.449A pdb=" N LEU H 226 " --> pdb=" O ASP H 38 " (cutoff:3.500A) removed outlier: 10.485A pdb=" N LEU H 226 " --> pdb=" O LEU H 253 " (cutoff:3.500A) removed outlier: 11.436A pdb=" N LEU H 253 " --> pdb=" O LEU H 226 " (cutoff:3.500A) removed outlier: 9.669A pdb=" N THR H 228 " --> pdb=" O THR H 251 " (cutoff:3.500A) removed outlier: 8.306A pdb=" N THR H 251 " --> pdb=" O THR H 228 " (cutoff:3.500A) removed outlier: 7.206A pdb=" N VAL H 230 " --> pdb=" O THR H 249 " (cutoff:3.500A) removed outlier: 8.342A pdb=" N THR H 249 " --> pdb=" O VAL H 230 " (cutoff:3.500A) removed outlier: 5.535A pdb=" N ILE H 232 " --> pdb=" O GLN H 247 " (cutoff:3.500A) removed outlier: 7.014A pdb=" N GLN H 247 " --> pdb=" O ILE H 232 " (cutoff:3.500A) removed outlier: 5.553A pdb=" N TYR H 234 " --> pdb=" O TYR H 245 " (cutoff:3.500A) removed outlier: 6.463A pdb=" N TYR H 245 " --> pdb=" O TYR H 234 " (cutoff:3.500A) removed outlier: 4.900A pdb=" N ARGJA 54 " --> pdb=" O ALAJA 71 " (cutoff:3.500A) removed outlier: 8.380A pdb=" N LYSJA 73 " --> pdb=" O THRJA 52 " (cutoff:3.500A) removed outlier: 7.249A pdb=" N THRJA 52 " --> pdb=" O LYSJA 73 " (cutoff:3.500A) Processing sheet with id=AD3, first strand: chain 'H' and resid 49 through 57 removed outlier: 7.249A pdb=" N THR H 52 " --> pdb=" O LYS H 73 " (cutoff:3.500A) removed outlier: 8.380A pdb=" N LYS H 73 " --> pdb=" O THR H 52 " (cutoff:3.500A) removed outlier: 4.900A pdb=" N ARG H 54 " --> pdb=" O ALA H 71 " (cutoff:3.500A) removed outlier: 6.463A pdb=" N TYRJA 245 " --> pdb=" O TYRJA 234 " (cutoff:3.500A) removed outlier: 5.553A pdb=" N TYRJA 234 " --> pdb=" O TYRJA 245 " (cutoff:3.500A) removed outlier: 7.014A pdb=" N GLNJA 247 " --> pdb=" O ILEJA 232 " (cutoff:3.500A) removed outlier: 5.535A pdb=" N ILEJA 232 " --> pdb=" O GLNJA 247 " (cutoff:3.500A) removed outlier: 8.342A pdb=" N THRJA 249 " --> pdb=" O VALJA 230 " (cutoff:3.500A) removed outlier: 7.206A pdb=" N VALJA 230 " --> pdb=" O THRJA 249 " (cutoff:3.500A) removed outlier: 8.306A pdb=" N THRJA 251 " --> pdb=" O THRJA 228 " (cutoff:3.500A) removed outlier: 9.669A pdb=" N THRJA 228 " --> pdb=" O THRJA 251 " (cutoff:3.500A) removed outlier: 11.436A pdb=" N LEUJA 253 " --> pdb=" O LEUJA 226 " (cutoff:3.500A) removed outlier: 10.485A pdb=" N LEUJA 226 " --> pdb=" O LEUJA 253 " (cutoff:3.500A) removed outlier: 6.444A pdb=" N ASPJA 38 " --> pdb=" O LEUJA 224 " (cutoff:3.500A) removed outlier: 7.449A pdb=" N LEUJA 226 " --> pdb=" O ASPJA 38 " (cutoff:3.500A) Processing sheet with id=AD4, first strand: chain 'H' and resid 140 through 141 removed outlier: 6.474A pdb=" N LEU H 140 " --> pdb=" O SER H 264 " (cutoff:3.500A) removed outlier: 8.523A pdb=" N ILE H 204 " --> pdb=" O TYR H 169 " (cutoff:3.500A) removed outlier: 6.613A pdb=" N VAL H 171 " --> pdb=" O ILE H 204 " (cutoff:3.500A) Processing sheet with id=AD5, first strand: chain 'H' and resid 185 through 186 Processing sheet with id=AD6, first strand: chain 'I' and resid 38 through 39 removed outlier: 6.443A pdb=" N ASP I 38 " --> pdb=" O LEU I 224 " (cutoff:3.500A) removed outlier: 7.449A pdb=" N LEU I 226 " --> pdb=" O ASP I 38 " (cutoff:3.500A) removed outlier: 10.485A pdb=" N LEU I 226 " --> pdb=" O LEU I 253 " (cutoff:3.500A) removed outlier: 11.436A pdb=" N LEU I 253 " --> pdb=" O LEU I 226 " (cutoff:3.500A) removed outlier: 9.669A pdb=" N THR I 228 " --> pdb=" O THR I 251 " (cutoff:3.500A) removed outlier: 8.305A pdb=" N THR I 251 " --> pdb=" O THR I 228 " (cutoff:3.500A) removed outlier: 7.206A pdb=" N VAL I 230 " --> pdb=" O THR I 249 " (cutoff:3.500A) removed outlier: 8.342A pdb=" N THR I 249 " --> pdb=" O VAL I 230 " (cutoff:3.500A) removed outlier: 5.535A pdb=" N ILE I 232 " --> pdb=" O GLN I 247 " (cutoff:3.500A) removed outlier: 7.013A pdb=" N GLN I 247 " --> pdb=" O ILE I 232 " (cutoff:3.500A) removed outlier: 5.554A pdb=" N TYR I 234 " --> pdb=" O TYR I 245 " (cutoff:3.500A) removed outlier: 6.462A pdb=" N TYR I 245 " --> pdb=" O TYR I 234 " (cutoff:3.500A) removed outlier: 4.900A pdb=" N ARG S 54 " --> pdb=" O ALA S 71 " (cutoff:3.500A) removed outlier: 8.381A pdb=" N LYS S 73 " --> pdb=" O THR S 52 " (cutoff:3.500A) removed outlier: 7.248A pdb=" N THR S 52 " --> pdb=" O LYS S 73 " (cutoff:3.500A) Processing sheet with id=AD7, first strand: chain 'I' and resid 49 through 57 removed outlier: 7.248A pdb=" N THR I 52 " --> pdb=" O LYS I 73 " (cutoff:3.500A) removed outlier: 8.380A pdb=" N LYS I 73 " --> pdb=" O THR I 52 " (cutoff:3.500A) removed outlier: 4.900A pdb=" N ARG I 54 " --> pdb=" O ALA I 71 " (cutoff:3.500A) removed outlier: 6.463A pdb=" N TYR S 245 " --> pdb=" O TYR S 234 " (cutoff:3.500A) removed outlier: 5.552A pdb=" N TYR S 234 " --> pdb=" O TYR S 245 " (cutoff:3.500A) removed outlier: 7.014A pdb=" N GLN S 247 " --> pdb=" O ILE S 232 " (cutoff:3.500A) removed outlier: 5.535A pdb=" N ILE S 232 " --> pdb=" O GLN S 247 " (cutoff:3.500A) removed outlier: 8.342A pdb=" N THR S 249 " --> pdb=" O VAL S 230 " (cutoff:3.500A) removed outlier: 7.207A pdb=" N VAL S 230 " --> pdb=" O THR S 249 " (cutoff:3.500A) removed outlier: 8.306A pdb=" N THR S 251 " --> pdb=" O THR S 228 " (cutoff:3.500A) removed outlier: 9.669A pdb=" N THR S 228 " --> pdb=" O THR S 251 " (cutoff:3.500A) removed outlier: 11.436A pdb=" N LEU S 253 " --> pdb=" O LEU S 226 " (cutoff:3.500A) removed outlier: 10.485A pdb=" N LEU S 226 " --> pdb=" O LEU S 253 " (cutoff:3.500A) removed outlier: 6.443A pdb=" N ASP S 38 " --> pdb=" O LEU S 224 " (cutoff:3.500A) removed outlier: 7.449A pdb=" N LEU S 226 " --> pdb=" O ASP S 38 " (cutoff:3.500A) Processing sheet with id=AD8, first strand: chain 'I' and resid 140 through 141 removed outlier: 6.474A pdb=" N LEU I 140 " --> pdb=" O SER I 264 " (cutoff:3.500A) removed outlier: 8.524A pdb=" N ILE I 204 " --> pdb=" O TYR I 169 " (cutoff:3.500A) removed outlier: 6.612A pdb=" N VAL I 171 " --> pdb=" O ILE I 204 " (cutoff:3.500A) Processing sheet with id=AD9, first strand: chain 'I' and resid 185 through 186 Processing sheet with id=AE1, first strand: chain 'J' and resid 38 through 39 removed outlier: 6.444A pdb=" N ASP J 38 " --> pdb=" O LEU J 224 " (cutoff:3.500A) removed outlier: 7.449A pdb=" N LEU J 226 " --> pdb=" O ASP J 38 " (cutoff:3.500A) removed outlier: 10.485A pdb=" N LEU J 226 " --> pdb=" O LEU J 253 " (cutoff:3.500A) removed outlier: 11.436A pdb=" N LEU J 253 " --> pdb=" O LEU J 226 " (cutoff:3.500A) removed outlier: 9.669A pdb=" N THR J 228 " --> pdb=" O THR J 251 " (cutoff:3.500A) removed outlier: 8.306A pdb=" N THR J 251 " --> pdb=" O THR J 228 " (cutoff:3.500A) removed outlier: 7.206A pdb=" N VAL J 230 " --> pdb=" O THR J 249 " (cutoff:3.500A) removed outlier: 8.342A pdb=" N THR J 249 " --> pdb=" O VAL J 230 " (cutoff:3.500A) removed outlier: 5.536A pdb=" N ILE J 232 " --> pdb=" O GLN J 247 " (cutoff:3.500A) removed outlier: 7.013A pdb=" N GLN J 247 " --> pdb=" O ILE J 232 " (cutoff:3.500A) removed outlier: 5.554A pdb=" N TYR J 234 " --> pdb=" O TYR J 245 " (cutoff:3.500A) removed outlier: 6.463A pdb=" N TYR J 245 " --> pdb=" O TYR J 234 " (cutoff:3.500A) removed outlier: 4.899A pdb=" N ARGAA 54 " --> pdb=" O ALAAA 71 " (cutoff:3.500A) removed outlier: 8.381A pdb=" N LYSAA 73 " --> pdb=" O THRAA 52 " (cutoff:3.500A) removed outlier: 7.249A pdb=" N THRAA 52 " --> pdb=" O LYSAA 73 " (cutoff:3.500A) Processing sheet with id=AE2, first strand: chain 'J' and resid 49 through 57 removed outlier: 7.249A pdb=" N THR J 52 " --> pdb=" O LYS J 73 " (cutoff:3.500A) removed outlier: 8.381A pdb=" N LYS J 73 " --> pdb=" O THR J 52 " (cutoff:3.500A) removed outlier: 4.900A pdb=" N ARG J 54 " --> pdb=" O ALA J 71 " (cutoff:3.500A) removed outlier: 6.463A pdb=" N TYRAA 245 " --> pdb=" O TYRAA 234 " (cutoff:3.500A) removed outlier: 5.553A pdb=" N TYRAA 234 " --> pdb=" O TYRAA 245 " (cutoff:3.500A) removed outlier: 7.014A pdb=" N GLNAA 247 " --> pdb=" O ILEAA 232 " (cutoff:3.500A) removed outlier: 5.535A pdb=" N ILEAA 232 " --> pdb=" O GLNAA 247 " (cutoff:3.500A) removed outlier: 8.342A pdb=" N THRAA 249 " --> pdb=" O VALAA 230 " (cutoff:3.500A) removed outlier: 7.206A pdb=" N VALAA 230 " --> pdb=" O THRAA 249 " (cutoff:3.500A) removed outlier: 8.305A pdb=" N THRAA 251 " --> pdb=" O THRAA 228 " (cutoff:3.500A) removed outlier: 9.668A pdb=" N THRAA 228 " --> pdb=" O THRAA 251 " (cutoff:3.500A) removed outlier: 11.436A pdb=" N LEUAA 253 " --> pdb=" O LEUAA 226 " (cutoff:3.500A) removed outlier: 10.485A pdb=" N LEUAA 226 " --> pdb=" O LEUAA 253 " (cutoff:3.500A) removed outlier: 6.443A pdb=" N ASPAA 38 " --> pdb=" O LEUAA 224 " (cutoff:3.500A) removed outlier: 7.449A pdb=" N LEUAA 226 " --> pdb=" O ASPAA 38 " (cutoff:3.500A) Processing sheet with id=AE3, first strand: chain 'J' and resid 140 through 141 removed outlier: 6.473A pdb=" N LEU J 140 " --> pdb=" O SER J 264 " (cutoff:3.500A) removed outlier: 8.523A pdb=" N ILE J 204 " --> pdb=" O TYR J 169 " (cutoff:3.500A) removed outlier: 6.612A pdb=" N VAL J 171 " --> pdb=" O ILE J 204 " (cutoff:3.500A) Processing sheet with id=AE4, first strand: chain 'J' and resid 185 through 186 Processing sheet with id=AE5, first strand: chain 'K' and resid 38 through 39 removed outlier: 6.444A pdb=" N ASP K 38 " --> pdb=" O LEU K 224 " (cutoff:3.500A) removed outlier: 7.449A pdb=" N LEU K 226 " --> pdb=" O ASP K 38 " (cutoff:3.500A) removed outlier: 10.485A pdb=" N LEU K 226 " --> pdb=" O LEU K 253 " (cutoff:3.500A) removed outlier: 11.436A pdb=" N LEU K 253 " --> pdb=" O LEU K 226 " (cutoff:3.500A) removed outlier: 9.668A pdb=" N THR K 228 " --> pdb=" O THR K 251 " (cutoff:3.500A) removed outlier: 8.305A pdb=" N THR K 251 " --> pdb=" O THR K 228 " (cutoff:3.500A) removed outlier: 7.206A pdb=" N VAL K 230 " --> pdb=" O THR K 249 " (cutoff:3.500A) removed outlier: 8.342A pdb=" N THR K 249 " --> pdb=" O VAL K 230 " (cutoff:3.500A) removed outlier: 5.535A pdb=" N ILE K 232 " --> pdb=" O GLN K 247 " (cutoff:3.500A) removed outlier: 7.013A pdb=" N GLN K 247 " --> pdb=" O ILE K 232 " (cutoff:3.500A) removed outlier: 5.553A pdb=" N TYR K 234 " --> pdb=" O TYR K 245 " (cutoff:3.500A) removed outlier: 6.464A pdb=" N TYR K 245 " --> pdb=" O TYR K 234 " (cutoff:3.500A) removed outlier: 4.900A pdb=" N ARGAB 54 " --> pdb=" O ALAAB 71 " (cutoff:3.500A) removed outlier: 8.380A pdb=" N LYSAB 73 " --> pdb=" O THRAB 52 " (cutoff:3.500A) removed outlier: 7.249A pdb=" N THRAB 52 " --> pdb=" O LYSAB 73 " (cutoff:3.500A) Processing sheet with id=AE6, first strand: chain 'K' and resid 49 through 57 removed outlier: 7.249A pdb=" N THR K 52 " --> pdb=" O LYS K 73 " (cutoff:3.500A) removed outlier: 8.380A pdb=" N LYS K 73 " --> pdb=" O THR K 52 " (cutoff:3.500A) removed outlier: 4.899A pdb=" N ARG K 54 " --> pdb=" O ALA K 71 " (cutoff:3.500A) removed outlier: 6.463A pdb=" N TYRAB 245 " --> pdb=" O TYRAB 234 " (cutoff:3.500A) removed outlier: 5.553A pdb=" N TYRAB 234 " --> pdb=" O TYRAB 245 " (cutoff:3.500A) removed outlier: 7.014A pdb=" N GLNAB 247 " --> pdb=" O ILEAB 232 " (cutoff:3.500A) removed outlier: 5.535A pdb=" N ILEAB 232 " --> pdb=" O GLNAB 247 " (cutoff:3.500A) removed outlier: 8.342A pdb=" N THRAB 249 " --> pdb=" O VALAB 230 " (cutoff:3.500A) removed outlier: 7.206A pdb=" N VALAB 230 " --> pdb=" O THRAB 249 " (cutoff:3.500A) removed outlier: 8.306A pdb=" N THRAB 251 " --> pdb=" O THRAB 228 " (cutoff:3.500A) removed outlier: 9.669A pdb=" N THRAB 228 " --> pdb=" O THRAB 251 " (cutoff:3.500A) removed outlier: 11.436A pdb=" N LEUAB 253 " --> pdb=" O LEUAB 226 " (cutoff:3.500A) removed outlier: 10.485A pdb=" N LEUAB 226 " --> pdb=" O LEUAB 253 " (cutoff:3.500A) removed outlier: 6.444A pdb=" N ASPAB 38 " --> pdb=" O LEUAB 224 " (cutoff:3.500A) removed outlier: 7.449A pdb=" N LEUAB 226 " --> pdb=" O ASPAB 38 " (cutoff:3.500A) Processing sheet with id=AE7, first strand: chain 'K' and resid 140 through 141 removed outlier: 6.473A pdb=" N LEU K 140 " --> pdb=" O SER K 264 " (cutoff:3.500A) removed outlier: 8.523A pdb=" N ILE K 204 " --> pdb=" O TYR K 169 " (cutoff:3.500A) removed outlier: 6.612A pdb=" N VAL K 171 " --> pdb=" O ILE K 204 " (cutoff:3.500A) Processing sheet with id=AE8, first strand: chain 'K' and resid 185 through 186 Processing sheet with id=AE9, first strand: chain 'L' and resid 38 through 39 removed outlier: 6.444A pdb=" N ASP L 38 " --> pdb=" O LEU L 224 " (cutoff:3.500A) removed outlier: 7.450A pdb=" N LEU L 226 " --> pdb=" O ASP L 38 " (cutoff:3.500A) removed outlier: 10.486A pdb=" N LEU L 226 " --> pdb=" O LEU L 253 " (cutoff:3.500A) removed outlier: 11.436A pdb=" N LEU L 253 " --> pdb=" O LEU L 226 " (cutoff:3.500A) removed outlier: 9.669A pdb=" N THR L 228 " --> pdb=" O THR L 251 " (cutoff:3.500A) removed outlier: 8.305A pdb=" N THR L 251 " --> pdb=" O THR L 228 " (cutoff:3.500A) removed outlier: 7.206A pdb=" N VAL L 230 " --> pdb=" O THR L 249 " (cutoff:3.500A) removed outlier: 8.342A pdb=" N THR L 249 " --> pdb=" O VAL L 230 " (cutoff:3.500A) removed outlier: 5.535A pdb=" N ILE L 232 " --> pdb=" O GLN L 247 " (cutoff:3.500A) removed outlier: 7.014A pdb=" N GLN L 247 " --> pdb=" O ILE L 232 " (cutoff:3.500A) removed outlier: 5.553A pdb=" N TYR L 234 " --> pdb=" O TYR L 245 " (cutoff:3.500A) removed outlier: 6.463A pdb=" N TYR L 245 " --> pdb=" O TYR L 234 " (cutoff:3.500A) removed outlier: 4.901A pdb=" N ARGHB 54 " --> pdb=" O ALAHB 71 " (cutoff:3.500A) removed outlier: 8.380A pdb=" N LYSHB 73 " --> pdb=" O THRHB 52 " (cutoff:3.500A) removed outlier: 7.248A pdb=" N THRHB 52 " --> pdb=" O LYSHB 73 " (cutoff:3.500A) Processing sheet with id=AF1, first strand: chain 'L' and resid 49 through 57 removed outlier: 7.249A pdb=" N THR L 52 " --> pdb=" O LYS L 73 " (cutoff:3.500A) removed outlier: 8.381A pdb=" N LYS L 73 " --> pdb=" O THR L 52 " (cutoff:3.500A) removed outlier: 4.899A pdb=" N ARG L 54 " --> pdb=" O ALA L 71 " (cutoff:3.500A) removed outlier: 6.463A pdb=" N TYRHB 245 " --> pdb=" O TYRHB 234 " (cutoff:3.500A) removed outlier: 5.553A pdb=" N TYRHB 234 " --> pdb=" O TYRHB 245 " (cutoff:3.500A) removed outlier: 7.014A pdb=" N GLNHB 247 " --> pdb=" O ILEHB 232 " (cutoff:3.500A) removed outlier: 5.536A pdb=" N ILEHB 232 " --> pdb=" O GLNHB 247 " (cutoff:3.500A) removed outlier: 8.342A pdb=" N THRHB 249 " --> pdb=" O VALHB 230 " (cutoff:3.500A) removed outlier: 7.206A pdb=" N VALHB 230 " --> pdb=" O THRHB 249 " (cutoff:3.500A) removed outlier: 8.306A pdb=" N THRHB 251 " --> pdb=" O THRHB 228 " (cutoff:3.500A) removed outlier: 9.669A pdb=" N THRHB 228 " --> pdb=" O THRHB 251 " (cutoff:3.500A) removed outlier: 11.436A pdb=" N LEUHB 253 " --> pdb=" O LEUHB 226 " (cutoff:3.500A) removed outlier: 10.485A pdb=" N LEUHB 226 " --> pdb=" O LEUHB 253 " (cutoff:3.500A) removed outlier: 6.443A pdb=" N ASPHB 38 " --> pdb=" O LEUHB 224 " (cutoff:3.500A) removed outlier: 7.449A pdb=" N LEUHB 226 " --> pdb=" O ASPHB 38 " (cutoff:3.500A) Processing sheet with id=AF2, first strand: chain 'L' and resid 140 through 141 removed outlier: 6.474A pdb=" N LEU L 140 " --> pdb=" O SER L 264 " (cutoff:3.500A) removed outlier: 8.523A pdb=" N ILE L 204 " --> pdb=" O TYR L 169 " (cutoff:3.500A) removed outlier: 6.613A pdb=" N VAL L 171 " --> pdb=" O ILE L 204 " (cutoff:3.500A) Processing sheet with id=AF3, first strand: chain 'L' and resid 185 through 186 Processing sheet with id=AF4, first strand: chain 'M' and resid 38 through 39 removed outlier: 6.444A pdb=" N ASP M 38 " --> pdb=" O LEU M 224 " (cutoff:3.500A) removed outlier: 7.449A pdb=" N LEU M 226 " --> pdb=" O ASP M 38 " (cutoff:3.500A) removed outlier: 10.485A pdb=" N LEU M 226 " --> pdb=" O LEU M 253 " (cutoff:3.500A) removed outlier: 11.436A pdb=" N LEU M 253 " --> pdb=" O LEU M 226 " (cutoff:3.500A) removed outlier: 9.669A pdb=" N THR M 228 " --> pdb=" O THR M 251 " (cutoff:3.500A) removed outlier: 8.306A pdb=" N THR M 251 " --> pdb=" O THR M 228 " (cutoff:3.500A) removed outlier: 7.206A pdb=" N VAL M 230 " --> pdb=" O THR M 249 " (cutoff:3.500A) removed outlier: 8.342A pdb=" N THR M 249 " --> pdb=" O VAL M 230 " (cutoff:3.500A) removed outlier: 5.535A pdb=" N ILE M 232 " --> pdb=" O GLN M 247 " (cutoff:3.500A) removed outlier: 7.014A pdb=" N GLN M 247 " --> pdb=" O ILE M 232 " (cutoff:3.500A) removed outlier: 5.553A pdb=" N TYR M 234 " --> pdb=" O TYR M 245 " (cutoff:3.500A) removed outlier: 6.463A pdb=" N TYR M 245 " --> pdb=" O TYR M 234 " (cutoff:3.500A) removed outlier: 4.899A pdb=" N ARGEA 54 " --> pdb=" O ALAEA 71 " (cutoff:3.500A) removed outlier: 8.381A pdb=" N LYSEA 73 " --> pdb=" O THREA 52 " (cutoff:3.500A) removed outlier: 7.249A pdb=" N THREA 52 " --> pdb=" O LYSEA 73 " (cutoff:3.500A) Processing sheet with id=AF5, first strand: chain 'M' and resid 49 through 57 removed outlier: 7.249A pdb=" N THR M 52 " --> pdb=" O LYS M 73 " (cutoff:3.500A) removed outlier: 8.380A pdb=" N LYS M 73 " --> pdb=" O THR M 52 " (cutoff:3.500A) removed outlier: 4.900A pdb=" N ARG M 54 " --> pdb=" O ALA M 71 " (cutoff:3.500A) removed outlier: 6.464A pdb=" N TYREA 245 " --> pdb=" O TYREA 234 " (cutoff:3.500A) removed outlier: 5.553A pdb=" N TYREA 234 " --> pdb=" O TYREA 245 " (cutoff:3.500A) removed outlier: 7.013A pdb=" N GLNEA 247 " --> pdb=" O ILEEA 232 " (cutoff:3.500A) removed outlier: 5.535A pdb=" N ILEEA 232 " --> pdb=" O GLNEA 247 " (cutoff:3.500A) removed outlier: 8.342A pdb=" N THREA 249 " --> pdb=" O VALEA 230 " (cutoff:3.500A) removed outlier: 7.206A pdb=" N VALEA 230 " --> pdb=" O THREA 249 " (cutoff:3.500A) removed outlier: 8.306A pdb=" N THREA 251 " --> pdb=" O THREA 228 " (cutoff:3.500A) removed outlier: 9.668A pdb=" N THREA 228 " --> pdb=" O THREA 251 " (cutoff:3.500A) removed outlier: 11.436A pdb=" N LEUEA 253 " --> pdb=" O LEUEA 226 " (cutoff:3.500A) removed outlier: 10.485A pdb=" N LEUEA 226 " --> pdb=" O LEUEA 253 " (cutoff:3.500A) removed outlier: 6.444A pdb=" N ASPEA 38 " --> pdb=" O LEUEA 224 " (cutoff:3.500A) removed outlier: 7.449A pdb=" N LEUEA 226 " --> pdb=" O ASPEA 38 " (cutoff:3.500A) Processing sheet with id=AF6, first strand: chain 'M' and resid 140 through 141 removed outlier: 6.474A pdb=" N LEU M 140 " --> pdb=" O SER M 264 " (cutoff:3.500A) removed outlier: 8.523A pdb=" N ILE M 204 " --> pdb=" O TYR M 169 " (cutoff:3.500A) removed outlier: 6.613A pdb=" N VAL M 171 " --> pdb=" O ILE M 204 " (cutoff:3.500A) Processing sheet with id=AF7, first strand: chain 'M' and resid 185 through 186 Processing sheet with id=AF8, first strand: chain 'N' and resid 140 through 141 removed outlier: 6.474A pdb=" N LEU N 140 " --> pdb=" O SER N 264 " (cutoff:3.500A) removed outlier: 8.524A pdb=" N ILE N 204 " --> pdb=" O TYR N 169 " (cutoff:3.500A) removed outlier: 6.612A pdb=" N VAL N 171 " --> pdb=" O ILE N 204 " (cutoff:3.500A) Processing sheet with id=AF9, first strand: chain 'N' and resid 185 through 186 Processing sheet with id=AG1, first strand: chain 'O' and resid 38 through 39 removed outlier: 6.444A pdb=" N ASP O 38 " --> pdb=" O LEU O 224 " (cutoff:3.500A) removed outlier: 7.449A pdb=" N LEU O 226 " --> pdb=" O ASP O 38 " (cutoff:3.500A) removed outlier: 10.486A pdb=" N LEU O 226 " --> pdb=" O LEU O 253 " (cutoff:3.500A) removed outlier: 11.437A pdb=" N LEU O 253 " --> pdb=" O LEU O 226 " (cutoff:3.500A) removed outlier: 9.668A pdb=" N THR O 228 " --> pdb=" O THR O 251 " (cutoff:3.500A) removed outlier: 8.305A pdb=" N THR O 251 " --> pdb=" O THR O 228 " (cutoff:3.500A) removed outlier: 7.207A pdb=" N VAL O 230 " --> pdb=" O THR O 249 " (cutoff:3.500A) removed outlier: 8.342A pdb=" N THR O 249 " --> pdb=" O VAL O 230 " (cutoff:3.500A) removed outlier: 5.535A pdb=" N ILE O 232 " --> pdb=" O GLN O 247 " (cutoff:3.500A) removed outlier: 7.014A pdb=" N GLN O 247 " --> pdb=" O ILE O 232 " (cutoff:3.500A) removed outlier: 5.553A pdb=" N TYR O 234 " --> pdb=" O TYR O 245 " (cutoff:3.500A) removed outlier: 6.462A pdb=" N TYR O 245 " --> pdb=" O TYR O 234 " (cutoff:3.500A) removed outlier: 4.900A pdb=" N ARG V 54 " --> pdb=" O ALA V 71 " (cutoff:3.500A) removed outlier: 8.380A pdb=" N LYS V 73 " --> pdb=" O THR V 52 " (cutoff:3.500A) removed outlier: 7.249A pdb=" N THR V 52 " --> pdb=" O LYS V 73 " (cutoff:3.500A) Processing sheet with id=AG2, first strand: chain 'O' and resid 49 through 57 removed outlier: 7.249A pdb=" N THR O 52 " --> pdb=" O LYS O 73 " (cutoff:3.500A) removed outlier: 8.381A pdb=" N LYS O 73 " --> pdb=" O THR O 52 " (cutoff:3.500A) removed outlier: 4.899A pdb=" N ARG O 54 " --> pdb=" O ALA O 71 " (cutoff:3.500A) removed outlier: 6.463A pdb=" N TYR V 245 " --> pdb=" O TYR V 234 " (cutoff:3.500A) removed outlier: 5.553A pdb=" N TYR V 234 " --> pdb=" O TYR V 245 " (cutoff:3.500A) removed outlier: 7.014A pdb=" N GLN V 247 " --> pdb=" O ILE V 232 " (cutoff:3.500A) removed outlier: 5.536A pdb=" N ILE V 232 " --> pdb=" O GLN V 247 " (cutoff:3.500A) removed outlier: 8.343A pdb=" N THR V 249 " --> pdb=" O VAL V 230 " (cutoff:3.500A) removed outlier: 7.206A pdb=" N VAL V 230 " --> pdb=" O THR V 249 " (cutoff:3.500A) removed outlier: 8.306A pdb=" N THR V 251 " --> pdb=" O THR V 228 " (cutoff:3.500A) removed outlier: 9.668A pdb=" N THR V 228 " --> pdb=" O THR V 251 " (cutoff:3.500A) removed outlier: 11.436A pdb=" N LEU V 253 " --> pdb=" O LEU V 226 " (cutoff:3.500A) removed outlier: 10.485A pdb=" N LEU V 226 " --> pdb=" O LEU V 253 " (cutoff:3.500A) removed outlier: 6.443A pdb=" N ASP V 38 " --> pdb=" O LEU V 224 " (cutoff:3.500A) removed outlier: 7.449A pdb=" N LEU V 226 " --> pdb=" O ASP V 38 " (cutoff:3.500A) Processing sheet with id=AG3, first strand: chain 'O' and resid 140 through 141 removed outlier: 6.475A pdb=" N LEU O 140 " --> pdb=" O SER O 264 " (cutoff:3.500A) removed outlier: 8.523A pdb=" N ILE O 204 " --> pdb=" O TYR O 169 " (cutoff:3.500A) removed outlier: 6.612A pdb=" N VAL O 171 " --> pdb=" O ILE O 204 " (cutoff:3.500A) Processing sheet with id=AG4, first strand: chain 'O' and resid 185 through 186 Processing sheet with id=AG5, first strand: chain 'P' and resid 38 through 39 removed outlier: 6.444A pdb=" N ASP P 38 " --> pdb=" O LEU P 224 " (cutoff:3.500A) removed outlier: 7.449A pdb=" N LEU P 226 " --> pdb=" O ASP P 38 " (cutoff:3.500A) removed outlier: 10.485A pdb=" N LEU P 226 " --> pdb=" O LEU P 253 " (cutoff:3.500A) removed outlier: 11.436A pdb=" N LEU P 253 " --> pdb=" O LEU P 226 " (cutoff:3.500A) removed outlier: 9.668A pdb=" N THR P 228 " --> pdb=" O THR P 251 " (cutoff:3.500A) removed outlier: 8.306A pdb=" N THR P 251 " --> pdb=" O THR P 228 " (cutoff:3.500A) removed outlier: 7.206A pdb=" N VAL P 230 " --> pdb=" O THR P 249 " (cutoff:3.500A) removed outlier: 8.342A pdb=" N THR P 249 " --> pdb=" O VAL P 230 " (cutoff:3.500A) removed outlier: 5.535A pdb=" N ILE P 232 " --> pdb=" O GLN P 247 " (cutoff:3.500A) removed outlier: 7.013A pdb=" N GLN P 247 " --> pdb=" O ILE P 232 " (cutoff:3.500A) removed outlier: 5.553A pdb=" N TYR P 234 " --> pdb=" O TYR P 245 " (cutoff:3.500A) removed outlier: 6.463A pdb=" N TYR P 245 " --> pdb=" O TYR P 234 " (cutoff:3.500A) removed outlier: 4.900A pdb=" N ARGVA 54 " --> pdb=" O ALAVA 71 " (cutoff:3.500A) removed outlier: 8.380A pdb=" N LYSVA 73 " --> pdb=" O THRVA 52 " (cutoff:3.500A) removed outlier: 7.249A pdb=" N THRVA 52 " --> pdb=" O LYSVA 73 " (cutoff:3.500A) Processing sheet with id=AG6, first strand: chain 'P' and resid 49 through 57 removed outlier: 7.249A pdb=" N THR P 52 " --> pdb=" O LYS P 73 " (cutoff:3.500A) removed outlier: 8.380A pdb=" N LYS P 73 " --> pdb=" O THR P 52 " (cutoff:3.500A) removed outlier: 4.900A pdb=" N ARG P 54 " --> pdb=" O ALA P 71 " (cutoff:3.500A) removed outlier: 6.463A pdb=" N TYRVA 245 " --> pdb=" O TYRVA 234 " (cutoff:3.500A) removed outlier: 5.553A pdb=" N TYRVA 234 " --> pdb=" O TYRVA 245 " (cutoff:3.500A) removed outlier: 7.014A pdb=" N GLNVA 247 " --> pdb=" O ILEVA 232 " (cutoff:3.500A) removed outlier: 5.535A pdb=" N ILEVA 232 " --> pdb=" O GLNVA 247 " (cutoff:3.500A) removed outlier: 8.342A pdb=" N THRVA 249 " --> pdb=" O VALVA 230 " (cutoff:3.500A) removed outlier: 7.206A pdb=" N VALVA 230 " --> pdb=" O THRVA 249 " (cutoff:3.500A) removed outlier: 8.306A pdb=" N THRVA 251 " --> pdb=" O THRVA 228 " (cutoff:3.500A) removed outlier: 9.669A pdb=" N THRVA 228 " --> pdb=" O THRVA 251 " (cutoff:3.500A) removed outlier: 11.436A pdb=" N LEUVA 253 " --> pdb=" O LEUVA 226 " (cutoff:3.500A) removed outlier: 10.485A pdb=" N LEUVA 226 " --> pdb=" O LEUVA 253 " (cutoff:3.500A) removed outlier: 6.444A pdb=" N ASPVA 38 " --> pdb=" O LEUVA 224 " (cutoff:3.500A) removed outlier: 7.449A pdb=" N LEUVA 226 " --> pdb=" O ASPVA 38 " (cutoff:3.500A) Processing sheet with id=AG7, first strand: chain 'P' and resid 140 through 141 removed outlier: 6.474A pdb=" N LEU P 140 " --> pdb=" O SER P 264 " (cutoff:3.500A) removed outlier: 8.523A pdb=" N ILE P 204 " --> pdb=" O TYR P 169 " (cutoff:3.500A) removed outlier: 6.613A pdb=" N VAL P 171 " --> pdb=" O ILE P 204 " (cutoff:3.500A) Processing sheet with id=AG8, first strand: chain 'P' and resid 185 through 186 Processing sheet with id=AG9, first strand: chain 'Q' and resid 38 through 39 removed outlier: 6.444A pdb=" N ASP Q 38 " --> pdb=" O LEU Q 224 " (cutoff:3.500A) removed outlier: 7.450A pdb=" N LEU Q 226 " --> pdb=" O ASP Q 38 " (cutoff:3.500A) removed outlier: 10.485A pdb=" N LEU Q 226 " --> pdb=" O LEU Q 253 " (cutoff:3.500A) removed outlier: 11.436A pdb=" N LEU Q 253 " --> pdb=" O LEU Q 226 " (cutoff:3.500A) removed outlier: 9.669A pdb=" N THR Q 228 " --> pdb=" O THR Q 251 " (cutoff:3.500A) removed outlier: 8.306A pdb=" N THR Q 251 " --> pdb=" O THR Q 228 " (cutoff:3.500A) removed outlier: 7.206A pdb=" N VAL Q 230 " --> pdb=" O THR Q 249 " (cutoff:3.500A) removed outlier: 8.341A pdb=" N THR Q 249 " --> pdb=" O VAL Q 230 " (cutoff:3.500A) removed outlier: 5.534A pdb=" N ILE Q 232 " --> pdb=" O GLN Q 247 " (cutoff:3.500A) removed outlier: 7.014A pdb=" N GLN Q 247 " --> pdb=" O ILE Q 232 " (cutoff:3.500A) removed outlier: 5.553A pdb=" N TYR Q 234 " --> pdb=" O TYR Q 245 " (cutoff:3.500A) removed outlier: 6.464A pdb=" N TYR Q 245 " --> pdb=" O TYR Q 234 " (cutoff:3.500A) removed outlier: 4.900A pdb=" N ARGSA 54 " --> pdb=" O ALASA 71 " (cutoff:3.500A) removed outlier: 8.381A pdb=" N LYSSA 73 " --> pdb=" O THRSA 52 " (cutoff:3.500A) removed outlier: 7.250A pdb=" N THRSA 52 " --> pdb=" O LYSSA 73 " (cutoff:3.500A) Processing sheet with id=AH1, first strand: chain 'Q' and resid 49 through 57 removed outlier: 7.248A pdb=" N THR Q 52 " --> pdb=" O LYS Q 73 " (cutoff:3.500A) removed outlier: 8.380A pdb=" N LYS Q 73 " --> pdb=" O THR Q 52 " (cutoff:3.500A) removed outlier: 4.900A pdb=" N ARG Q 54 " --> pdb=" O ALA Q 71 " (cutoff:3.500A) removed outlier: 6.464A pdb=" N TYRSA 245 " --> pdb=" O TYRSA 234 " (cutoff:3.500A) removed outlier: 5.553A pdb=" N TYRSA 234 " --> pdb=" O TYRSA 245 " (cutoff:3.500A) removed outlier: 7.014A pdb=" N GLNSA 247 " --> pdb=" O ILESA 232 " (cutoff:3.500A) removed outlier: 5.535A pdb=" N ILESA 232 " --> pdb=" O GLNSA 247 " (cutoff:3.500A) removed outlier: 8.343A pdb=" N THRSA 249 " --> pdb=" O VALSA 230 " (cutoff:3.500A) removed outlier: 7.207A pdb=" N VALSA 230 " --> pdb=" O THRSA 249 " (cutoff:3.500A) removed outlier: 8.306A pdb=" N THRSA 251 " --> pdb=" O THRSA 228 " (cutoff:3.500A) removed outlier: 9.669A pdb=" N THRSA 228 " --> pdb=" O THRSA 251 " (cutoff:3.500A) removed outlier: 11.436A pdb=" N LEUSA 253 " --> pdb=" O LEUSA 226 " (cutoff:3.500A) removed outlier: 10.485A pdb=" N LEUSA 226 " --> pdb=" O LEUSA 253 " (cutoff:3.500A) removed outlier: 6.443A pdb=" N ASPSA 38 " --> pdb=" O LEUSA 224 " (cutoff:3.500A) removed outlier: 7.449A pdb=" N LEUSA 226 " --> pdb=" O ASPSA 38 " (cutoff:3.500A) Processing sheet with id=AH2, first strand: chain 'Q' and resid 140 through 141 removed outlier: 6.474A pdb=" N LEU Q 140 " --> pdb=" O SER Q 264 " (cutoff:3.500A) removed outlier: 8.524A pdb=" N ILE Q 204 " --> pdb=" O TYR Q 169 " (cutoff:3.500A) removed outlier: 6.612A pdb=" N VAL Q 171 " --> pdb=" O ILE Q 204 " (cutoff:3.500A) Processing sheet with id=AH3, first strand: chain 'Q' and resid 185 through 186 Processing sheet with id=AH4, first strand: chain 'R' and resid 38 through 39 removed outlier: 6.444A pdb=" N ASP R 38 " --> pdb=" O LEU R 224 " (cutoff:3.500A) removed outlier: 7.449A pdb=" N LEU R 226 " --> pdb=" O ASP R 38 " (cutoff:3.500A) removed outlier: 10.485A pdb=" N LEU R 226 " --> pdb=" O LEU R 253 " (cutoff:3.500A) removed outlier: 11.436A pdb=" N LEU R 253 " --> pdb=" O LEU R 226 " (cutoff:3.500A) removed outlier: 9.669A pdb=" N THR R 228 " --> pdb=" O THR R 251 " (cutoff:3.500A) removed outlier: 8.306A pdb=" N THR R 251 " --> pdb=" O THR R 228 " (cutoff:3.500A) removed outlier: 7.206A pdb=" N VAL R 230 " --> pdb=" O THR R 249 " (cutoff:3.500A) removed outlier: 8.342A pdb=" N THR R 249 " --> pdb=" O VAL R 230 " (cutoff:3.500A) removed outlier: 5.535A pdb=" N ILE R 232 " --> pdb=" O GLN R 247 " (cutoff:3.500A) removed outlier: 7.014A pdb=" N GLN R 247 " --> pdb=" O ILE R 232 " (cutoff:3.500A) removed outlier: 5.553A pdb=" N TYR R 234 " --> pdb=" O TYR R 245 " (cutoff:3.500A) removed outlier: 6.463A pdb=" N TYR R 245 " --> pdb=" O TYR R 234 " (cutoff:3.500A) removed outlier: 4.900A pdb=" N ARG U 54 " --> pdb=" O ALA U 71 " (cutoff:3.500A) removed outlier: 8.380A pdb=" N LYS U 73 " --> pdb=" O THR U 52 " (cutoff:3.500A) removed outlier: 7.249A pdb=" N THR U 52 " --> pdb=" O LYS U 73 " (cutoff:3.500A) Processing sheet with id=AH5, first strand: chain 'R' and resid 49 through 57 removed outlier: 7.249A pdb=" N THR R 52 " --> pdb=" O LYS R 73 " (cutoff:3.500A) removed outlier: 8.380A pdb=" N LYS R 73 " --> pdb=" O THR R 52 " (cutoff:3.500A) removed outlier: 4.900A pdb=" N ARG R 54 " --> pdb=" O ALA R 71 " (cutoff:3.500A) removed outlier: 6.462A pdb=" N TYR U 245 " --> pdb=" O TYR U 234 " (cutoff:3.500A) removed outlier: 5.553A pdb=" N TYR U 234 " --> pdb=" O TYR U 245 " (cutoff:3.500A) removed outlier: 7.014A pdb=" N GLN U 247 " --> pdb=" O ILE U 232 " (cutoff:3.500A) removed outlier: 5.536A pdb=" N ILE U 232 " --> pdb=" O GLN U 247 " (cutoff:3.500A) removed outlier: 8.342A pdb=" N THR U 249 " --> pdb=" O VAL U 230 " (cutoff:3.500A) removed outlier: 7.206A pdb=" N VAL U 230 " --> pdb=" O THR U 249 " (cutoff:3.500A) removed outlier: 8.306A pdb=" N THR U 251 " --> pdb=" O THR U 228 " (cutoff:3.500A) removed outlier: 9.669A pdb=" N THR U 228 " --> pdb=" O THR U 251 " (cutoff:3.500A) removed outlier: 11.436A pdb=" N LEU U 253 " --> pdb=" O LEU U 226 " (cutoff:3.500A) removed outlier: 10.485A pdb=" N LEU U 226 " --> pdb=" O LEU U 253 " (cutoff:3.500A) removed outlier: 6.443A pdb=" N ASP U 38 " --> pdb=" O LEU U 224 " (cutoff:3.500A) removed outlier: 7.449A pdb=" N LEU U 226 " --> pdb=" O ASP U 38 " (cutoff:3.500A) Processing sheet with id=AH6, first strand: chain 'R' and resid 140 through 141 removed outlier: 6.474A pdb=" N LEU R 140 " --> pdb=" O SER R 264 " (cutoff:3.500A) removed outlier: 8.523A pdb=" N ILE R 204 " --> pdb=" O TYR R 169 " (cutoff:3.500A) removed outlier: 6.613A pdb=" N VAL R 171 " --> pdb=" O ILE R 204 " (cutoff:3.500A) Processing sheet with id=AH7, first strand: chain 'R' and resid 185 through 186 Processing sheet with id=AH8, first strand: chain 'S' and resid 140 through 141 removed outlier: 6.474A pdb=" N LEU S 140 " --> pdb=" O SER S 264 " (cutoff:3.500A) removed outlier: 8.523A pdb=" N ILE S 204 " --> pdb=" O TYR S 169 " (cutoff:3.500A) removed outlier: 6.612A pdb=" N VAL S 171 " --> pdb=" O ILE S 204 " (cutoff:3.500A) Processing sheet with id=AH9, first strand: chain 'S' and resid 185 through 186 Processing sheet with id=AI1, first strand: chain 'T' and resid 38 through 39 removed outlier: 6.443A pdb=" N ASP T 38 " --> pdb=" O LEU T 224 " (cutoff:3.500A) removed outlier: 7.449A pdb=" N LEU T 226 " --> pdb=" O ASP T 38 " (cutoff:3.500A) removed outlier: 10.486A pdb=" N LEU T 226 " --> pdb=" O LEU T 253 " (cutoff:3.500A) removed outlier: 11.436A pdb=" N LEU T 253 " --> pdb=" O LEU T 226 " (cutoff:3.500A) removed outlier: 9.669A pdb=" N THR T 228 " --> pdb=" O THR T 251 " (cutoff:3.500A) removed outlier: 8.305A pdb=" N THR T 251 " --> pdb=" O THR T 228 " (cutoff:3.500A) removed outlier: 7.206A pdb=" N VAL T 230 " --> pdb=" O THR T 249 " (cutoff:3.500A) removed outlier: 8.342A pdb=" N THR T 249 " --> pdb=" O VAL T 230 " (cutoff:3.500A) removed outlier: 5.535A pdb=" N ILE T 232 " --> pdb=" O GLN T 247 " (cutoff:3.500A) removed outlier: 7.014A pdb=" N GLN T 247 " --> pdb=" O ILE T 232 " (cutoff:3.500A) removed outlier: 5.553A pdb=" N TYR T 234 " --> pdb=" O TYR T 245 " (cutoff:3.500A) removed outlier: 6.464A pdb=" N TYR T 245 " --> pdb=" O TYR T 234 " (cutoff:3.500A) removed outlier: 4.900A pdb=" N ARGFA 54 " --> pdb=" O ALAFA 71 " (cutoff:3.500A) removed outlier: 8.380A pdb=" N LYSFA 73 " --> pdb=" O THRFA 52 " (cutoff:3.500A) removed outlier: 7.249A pdb=" N THRFA 52 " --> pdb=" O LYSFA 73 " (cutoff:3.500A) Processing sheet with id=AI2, first strand: chain 'T' and resid 49 through 57 removed outlier: 7.250A pdb=" N THR T 52 " --> pdb=" O LYS T 73 " (cutoff:3.500A) removed outlier: 8.380A pdb=" N LYS T 73 " --> pdb=" O THR T 52 " (cutoff:3.500A) removed outlier: 4.900A pdb=" N ARG T 54 " --> pdb=" O ALA T 71 " (cutoff:3.500A) removed outlier: 6.463A pdb=" N TYRFA 245 " --> pdb=" O TYRFA 234 " (cutoff:3.500A) removed outlier: 5.553A pdb=" N TYRFA 234 " --> pdb=" O TYRFA 245 " (cutoff:3.500A) removed outlier: 7.014A pdb=" N GLNFA 247 " --> pdb=" O ILEFA 232 " (cutoff:3.500A) removed outlier: 5.536A pdb=" N ILEFA 232 " --> pdb=" O GLNFA 247 " (cutoff:3.500A) removed outlier: 8.342A pdb=" N THRFA 249 " --> pdb=" O VALFA 230 " (cutoff:3.500A) removed outlier: 7.206A pdb=" N VALFA 230 " --> pdb=" O THRFA 249 " (cutoff:3.500A) removed outlier: 8.306A pdb=" N THRFA 251 " --> pdb=" O THRFA 228 " (cutoff:3.500A) removed outlier: 9.669A pdb=" N THRFA 228 " --> pdb=" O THRFA 251 " (cutoff:3.500A) removed outlier: 11.437A pdb=" N LEUFA 253 " --> pdb=" O LEUFA 226 " (cutoff:3.500A) removed outlier: 10.486A pdb=" N LEUFA 226 " --> pdb=" O LEUFA 253 " (cutoff:3.500A) removed outlier: 6.444A pdb=" N ASPFA 38 " --> pdb=" O LEUFA 224 " (cutoff:3.500A) removed outlier: 7.448A pdb=" N LEUFA 226 " --> pdb=" O ASPFA 38 " (cutoff:3.500A) Processing sheet with id=AI3, first strand: chain 'T' and resid 140 through 141 removed outlier: 6.474A pdb=" N LEU T 140 " --> pdb=" O SER T 264 " (cutoff:3.500A) removed outlier: 8.523A pdb=" N ILE T 204 " --> pdb=" O TYR T 169 " (cutoff:3.500A) removed outlier: 6.613A pdb=" N VAL T 171 " --> pdb=" O ILE T 204 " (cutoff:3.500A) Processing sheet with id=AI4, first strand: chain 'T' and resid 185 through 186 Processing sheet with id=AI5, first strand: chain 'U' and resid 140 through 141 removed outlier: 6.475A pdb=" N LEU U 140 " --> pdb=" O SER U 264 " (cutoff:3.500A) removed outlier: 8.524A pdb=" N ILE U 204 " --> pdb=" O TYR U 169 " (cutoff:3.500A) removed outlier: 6.612A pdb=" N VAL U 171 " --> pdb=" O ILE U 204 " (cutoff:3.500A) Processing sheet with id=AI6, first strand: chain 'U' and resid 185 through 186 Processing sheet with id=AI7, first strand: chain 'V' and resid 140 through 141 removed outlier: 6.474A pdb=" N LEU V 140 " --> pdb=" O SER V 264 " (cutoff:3.500A) removed outlier: 8.523A pdb=" N ILE V 204 " --> pdb=" O TYR V 169 " (cutoff:3.500A) removed outlier: 6.614A pdb=" N VAL V 171 " --> pdb=" O ILE V 204 " (cutoff:3.500A) Processing sheet with id=AI8, first strand: chain 'V' and resid 185 through 186 Processing sheet with id=AI9, first strand: chain 'W' and resid 38 through 39 removed outlier: 6.444A pdb=" N ASP W 38 " --> pdb=" O LEU W 224 " (cutoff:3.500A) removed outlier: 7.449A pdb=" N LEU W 226 " --> pdb=" O ASP W 38 " (cutoff:3.500A) removed outlier: 10.485A pdb=" N LEU W 226 " --> pdb=" O LEU W 253 " (cutoff:3.500A) removed outlier: 11.436A pdb=" N LEU W 253 " --> pdb=" O LEU W 226 " (cutoff:3.500A) removed outlier: 9.669A pdb=" N THR W 228 " --> pdb=" O THR W 251 " (cutoff:3.500A) removed outlier: 8.306A pdb=" N THR W 251 " --> pdb=" O THR W 228 " (cutoff:3.500A) removed outlier: 7.206A pdb=" N VAL W 230 " --> pdb=" O THR W 249 " (cutoff:3.500A) removed outlier: 8.342A pdb=" N THR W 249 " --> pdb=" O VAL W 230 " (cutoff:3.500A) removed outlier: 5.535A pdb=" N ILE W 232 " --> pdb=" O GLN W 247 " (cutoff:3.500A) removed outlier: 7.014A pdb=" N GLN W 247 " --> pdb=" O ILE W 232 " (cutoff:3.500A) removed outlier: 5.553A pdb=" N TYR W 234 " --> pdb=" O TYR W 245 " (cutoff:3.500A) removed outlier: 6.463A pdb=" N TYR W 245 " --> pdb=" O TYR W 234 " (cutoff:3.500A) removed outlier: 4.900A pdb=" N ARGTA 54 " --> pdb=" O ALATA 71 " (cutoff:3.500A) removed outlier: 8.381A pdb=" N LYSTA 73 " --> pdb=" O THRTA 52 " (cutoff:3.500A) removed outlier: 7.249A pdb=" N THRTA 52 " --> pdb=" O LYSTA 73 " (cutoff:3.500A) Processing sheet with id=AJ1, first strand: chain 'W' and resid 49 through 57 removed outlier: 7.249A pdb=" N THR W 52 " --> pdb=" O LYS W 73 " (cutoff:3.500A) removed outlier: 8.380A pdb=" N LYS W 73 " --> pdb=" O THR W 52 " (cutoff:3.500A) removed outlier: 4.900A pdb=" N ARG W 54 " --> pdb=" O ALA W 71 " (cutoff:3.500A) removed outlier: 6.464A pdb=" N TYRTA 245 " --> pdb=" O TYRTA 234 " (cutoff:3.500A) removed outlier: 5.553A pdb=" N TYRTA 234 " --> pdb=" O TYRTA 245 " (cutoff:3.500A) removed outlier: 7.014A pdb=" N GLNTA 247 " --> pdb=" O ILETA 232 " (cutoff:3.500A) removed outlier: 5.535A pdb=" N ILETA 232 " --> pdb=" O GLNTA 247 " (cutoff:3.500A) removed outlier: 8.342A pdb=" N THRTA 249 " --> pdb=" O VALTA 230 " (cutoff:3.500A) removed outlier: 7.206A pdb=" N VALTA 230 " --> pdb=" O THRTA 249 " (cutoff:3.500A) removed outlier: 8.306A pdb=" N THRTA 251 " --> pdb=" O THRTA 228 " (cutoff:3.500A) removed outlier: 9.669A pdb=" N THRTA 228 " --> pdb=" O THRTA 251 " (cutoff:3.500A) removed outlier: 11.436A pdb=" N LEUTA 253 " --> pdb=" O LEUTA 226 " (cutoff:3.500A) removed outlier: 10.486A pdb=" N LEUTA 226 " --> pdb=" O LEUTA 253 " (cutoff:3.500A) removed outlier: 6.443A pdb=" N ASPTA 38 " --> pdb=" O LEUTA 224 " (cutoff:3.500A) removed outlier: 7.449A pdb=" N LEUTA 226 " --> pdb=" O ASPTA 38 " (cutoff:3.500A) Processing sheet with id=AJ2, first strand: chain 'W' and resid 140 through 141 removed outlier: 6.474A pdb=" N LEU W 140 " --> pdb=" O SER W 264 " (cutoff:3.500A) removed outlier: 8.523A pdb=" N ILE W 204 " --> pdb=" O TYR W 169 " (cutoff:3.500A) removed outlier: 6.613A pdb=" N VAL W 171 " --> pdb=" O ILE W 204 " (cutoff:3.500A) Processing sheet with id=AJ3, first strand: chain 'W' and resid 185 through 186 Processing sheet with id=AJ4, first strand: chain 'X' and resid 38 through 39 removed outlier: 6.443A pdb=" N ASP X 38 " --> pdb=" O LEU X 224 " (cutoff:3.500A) removed outlier: 7.449A pdb=" N LEU X 226 " --> pdb=" O ASP X 38 " (cutoff:3.500A) removed outlier: 10.486A pdb=" N LEU X 226 " --> pdb=" O LEU X 253 " (cutoff:3.500A) removed outlier: 11.436A pdb=" N LEU X 253 " --> pdb=" O LEU X 226 " (cutoff:3.500A) removed outlier: 9.668A pdb=" N THR X 228 " --> pdb=" O THR X 251 " (cutoff:3.500A) removed outlier: 8.306A pdb=" N THR X 251 " --> pdb=" O THR X 228 " (cutoff:3.500A) removed outlier: 7.206A pdb=" N VAL X 230 " --> pdb=" O THR X 249 " (cutoff:3.500A) removed outlier: 8.342A pdb=" N THR X 249 " --> pdb=" O VAL X 230 " (cutoff:3.500A) removed outlier: 5.535A pdb=" N ILE X 232 " --> pdb=" O GLN X 247 " (cutoff:3.500A) removed outlier: 7.014A pdb=" N GLN X 247 " --> pdb=" O ILE X 232 " (cutoff:3.500A) removed outlier: 5.553A pdb=" N TYR X 234 " --> pdb=" O TYR X 245 " (cutoff:3.500A) removed outlier: 6.464A pdb=" N TYR X 245 " --> pdb=" O TYR X 234 " (cutoff:3.500A) removed outlier: 4.900A pdb=" N ARGHA 54 " --> pdb=" O ALAHA 71 " (cutoff:3.500A) removed outlier: 8.380A pdb=" N LYSHA 73 " --> pdb=" O THRHA 52 " (cutoff:3.500A) removed outlier: 7.249A pdb=" N THRHA 52 " --> pdb=" O LYSHA 73 " (cutoff:3.500A) Processing sheet with id=AJ5, first strand: chain 'X' and resid 49 through 57 removed outlier: 7.249A pdb=" N THR X 52 " --> pdb=" O LYS X 73 " (cutoff:3.500A) removed outlier: 8.380A pdb=" N LYS X 73 " --> pdb=" O THR X 52 " (cutoff:3.500A) removed outlier: 4.900A pdb=" N ARG X 54 " --> pdb=" O ALA X 71 " (cutoff:3.500A) removed outlier: 6.463A pdb=" N TYRHA 245 " --> pdb=" O TYRHA 234 " (cutoff:3.500A) removed outlier: 5.553A pdb=" N TYRHA 234 " --> pdb=" O TYRHA 245 " (cutoff:3.500A) removed outlier: 7.014A pdb=" N GLNHA 247 " --> pdb=" O ILEHA 232 " (cutoff:3.500A) removed outlier: 5.535A pdb=" N ILEHA 232 " --> pdb=" O GLNHA 247 " (cutoff:3.500A) removed outlier: 8.343A pdb=" N THRHA 249 " --> pdb=" O VALHA 230 " (cutoff:3.500A) removed outlier: 7.207A pdb=" N VALHA 230 " --> pdb=" O THRHA 249 " (cutoff:3.500A) removed outlier: 8.306A pdb=" N THRHA 251 " --> pdb=" O THRHA 228 " (cutoff:3.500A) removed outlier: 9.669A pdb=" N THRHA 228 " --> pdb=" O THRHA 251 " (cutoff:3.500A) removed outlier: 11.437A pdb=" N LEUHA 253 " --> pdb=" O LEUHA 226 " (cutoff:3.500A) removed outlier: 10.486A pdb=" N LEUHA 226 " --> pdb=" O LEUHA 253 " (cutoff:3.500A) removed outlier: 6.444A pdb=" N ASPHA 38 " --> pdb=" O LEUHA 224 " (cutoff:3.500A) removed outlier: 7.449A pdb=" N LEUHA 226 " --> pdb=" O ASPHA 38 " (cutoff:3.500A) Processing sheet with id=AJ6, first strand: chain 'X' and resid 140 through 141 removed outlier: 6.475A pdb=" N LEU X 140 " --> pdb=" O SER X 264 " (cutoff:3.500A) removed outlier: 8.524A pdb=" N ILE X 204 " --> pdb=" O TYR X 169 " (cutoff:3.500A) removed outlier: 6.612A pdb=" N VAL X 171 " --> pdb=" O ILE X 204 " (cutoff:3.500A) Processing sheet with id=AJ7, first strand: chain 'X' and resid 185 through 186 Processing sheet with id=AJ8, first strand: chain 'Y' and resid 38 through 39 removed outlier: 6.443A pdb=" N ASP Y 38 " --> pdb=" O LEU Y 224 " (cutoff:3.500A) removed outlier: 7.449A pdb=" N LEU Y 226 " --> pdb=" O ASP Y 38 " (cutoff:3.500A) removed outlier: 10.485A pdb=" N LEU Y 226 " --> pdb=" O LEU Y 253 " (cutoff:3.500A) removed outlier: 11.436A pdb=" N LEU Y 253 " --> pdb=" O LEU Y 226 " (cutoff:3.500A) removed outlier: 9.669A pdb=" N THR Y 228 " --> pdb=" O THR Y 251 " (cutoff:3.500A) removed outlier: 8.306A pdb=" N THR Y 251 " --> pdb=" O THR Y 228 " (cutoff:3.500A) removed outlier: 7.206A pdb=" N VAL Y 230 " --> pdb=" O THR Y 249 " (cutoff:3.500A) removed outlier: 8.342A pdb=" N THR Y 249 " --> pdb=" O VAL Y 230 " (cutoff:3.500A) removed outlier: 5.536A pdb=" N ILE Y 232 " --> pdb=" O GLN Y 247 " (cutoff:3.500A) removed outlier: 7.014A pdb=" N GLN Y 247 " --> pdb=" O ILE Y 232 " (cutoff:3.500A) removed outlier: 5.553A pdb=" N TYR Y 234 " --> pdb=" O TYR Y 245 " (cutoff:3.500A) removed outlier: 6.464A pdb=" N TYR Y 245 " --> pdb=" O TYR Y 234 " (cutoff:3.500A) removed outlier: 4.898A pdb=" N ARGEB 54 " --> pdb=" O ALAEB 71 " (cutoff:3.500A) removed outlier: 8.381A pdb=" N LYSEB 73 " --> pdb=" O THREB 52 " (cutoff:3.500A) removed outlier: 7.249A pdb=" N THREB 52 " --> pdb=" O LYSEB 73 " (cutoff:3.500A) Processing sheet with id=AJ9, first strand: chain 'Y' and resid 49 through 57 removed outlier: 7.249A pdb=" N THR Y 52 " --> pdb=" O LYS Y 73 " (cutoff:3.500A) removed outlier: 8.380A pdb=" N LYS Y 73 " --> pdb=" O THR Y 52 " (cutoff:3.500A) removed outlier: 4.900A pdb=" N ARG Y 54 " --> pdb=" O ALA Y 71 " (cutoff:3.500A) removed outlier: 6.463A pdb=" N TYREB 245 " --> pdb=" O TYREB 234 " (cutoff:3.500A) removed outlier: 5.553A pdb=" N TYREB 234 " --> pdb=" O TYREB 245 " (cutoff:3.500A) removed outlier: 7.014A pdb=" N GLNEB 247 " --> pdb=" O ILEEB 232 " (cutoff:3.500A) removed outlier: 5.535A pdb=" N ILEEB 232 " --> pdb=" O GLNEB 247 " (cutoff:3.500A) removed outlier: 8.342A pdb=" N THREB 249 " --> pdb=" O VALEB 230 " (cutoff:3.500A) removed outlier: 7.207A pdb=" N VALEB 230 " --> pdb=" O THREB 249 " (cutoff:3.500A) removed outlier: 8.305A pdb=" N THREB 251 " --> pdb=" O THREB 228 " (cutoff:3.500A) removed outlier: 9.668A pdb=" N THREB 228 " --> pdb=" O THREB 251 " (cutoff:3.500A) removed outlier: 11.436A pdb=" N LEUEB 253 " --> pdb=" O LEUEB 226 " (cutoff:3.500A) removed outlier: 10.485A pdb=" N LEUEB 226 " --> pdb=" O LEUEB 253 " (cutoff:3.500A) removed outlier: 6.443A pdb=" N ASPEB 38 " --> pdb=" O LEUEB 224 " (cutoff:3.500A) removed outlier: 7.449A pdb=" N LEUEB 226 " --> pdb=" O ASPEB 38 " (cutoff:3.500A) Processing sheet with id=AK1, first strand: chain 'Y' and resid 140 through 141 removed outlier: 6.474A pdb=" N LEU Y 140 " --> pdb=" O SER Y 264 " (cutoff:3.500A) removed outlier: 8.524A pdb=" N ILE Y 204 " --> pdb=" O TYR Y 169 " (cutoff:3.500A) removed outlier: 6.612A pdb=" N VAL Y 171 " --> pdb=" O ILE Y 204 " (cutoff:3.500A) Processing sheet with id=AK2, first strand: chain 'Y' and resid 185 through 186 Processing sheet with id=AK3, first strand: chain 'Z' and resid 140 through 141 removed outlier: 6.475A pdb=" N LEU Z 140 " --> pdb=" O SER Z 264 " (cutoff:3.500A) removed outlier: 8.524A pdb=" N ILE Z 204 " --> pdb=" O TYR Z 169 " (cutoff:3.500A) removed outlier: 6.612A pdb=" N VAL Z 171 " --> pdb=" O ILE Z 204 " (cutoff:3.500A) Processing sheet with id=AK4, first strand: chain 'Z' and resid 185 through 186 Processing sheet with id=AK5, first strand: chain 'AA' and resid 140 through 141 removed outlier: 6.474A pdb=" N LEUAA 140 " --> pdb=" O SERAA 264 " (cutoff:3.500A) removed outlier: 8.525A pdb=" N ILEAA 204 " --> pdb=" O TYRAA 169 " (cutoff:3.500A) removed outlier: 6.613A pdb=" N VALAA 171 " --> pdb=" O ILEAA 204 " (cutoff:3.500A) Processing sheet with id=AK6, first strand: chain 'AA' and resid 185 through 186 Processing sheet with id=AK7, first strand: chain 'BA' and resid 38 through 39 removed outlier: 6.444A pdb=" N ASPBA 38 " --> pdb=" O LEUBA 224 " (cutoff:3.500A) removed outlier: 7.449A pdb=" N LEUBA 226 " --> pdb=" O ASPBA 38 " (cutoff:3.500A) removed outlier: 10.485A pdb=" N LEUBA 226 " --> pdb=" O LEUBA 253 " (cutoff:3.500A) removed outlier: 11.436A pdb=" N LEUBA 253 " --> pdb=" O LEUBA 226 " (cutoff:3.500A) removed outlier: 9.669A pdb=" N THRBA 228 " --> pdb=" O THRBA 251 " (cutoff:3.500A) removed outlier: 8.306A pdb=" N THRBA 251 " --> pdb=" O THRBA 228 " (cutoff:3.500A) removed outlier: 7.206A pdb=" N VALBA 230 " --> pdb=" O THRBA 249 " (cutoff:3.500A) removed outlier: 8.342A pdb=" N THRBA 249 " --> pdb=" O VALBA 230 " (cutoff:3.500A) removed outlier: 5.535A pdb=" N ILEBA 232 " --> pdb=" O GLNBA 247 " (cutoff:3.500A) removed outlier: 7.014A pdb=" N GLNBA 247 " --> pdb=" O ILEBA 232 " (cutoff:3.500A) removed outlier: 5.553A pdb=" N TYRBA 234 " --> pdb=" O TYRBA 245 " (cutoff:3.500A) removed outlier: 6.463A pdb=" N TYRBA 245 " --> pdb=" O TYRBA 234 " (cutoff:3.500A) removed outlier: 4.899A pdb=" N ARGDB 54 " --> pdb=" O ALADB 71 " (cutoff:3.500A) removed outlier: 8.380A pdb=" N LYSDB 73 " --> pdb=" O THRDB 52 " (cutoff:3.500A) removed outlier: 7.248A pdb=" N THRDB 52 " --> pdb=" O LYSDB 73 " (cutoff:3.500A) Processing sheet with id=AK8, first strand: chain 'BA' and resid 49 through 57 removed outlier: 7.249A pdb=" N THRBA 52 " --> pdb=" O LYSBA 73 " (cutoff:3.500A) removed outlier: 8.380A pdb=" N LYSBA 73 " --> pdb=" O THRBA 52 " (cutoff:3.500A) removed outlier: 4.900A pdb=" N ARGBA 54 " --> pdb=" O ALABA 71 " (cutoff:3.500A) removed outlier: 6.463A pdb=" N TYRDB 245 " --> pdb=" O TYRDB 234 " (cutoff:3.500A) removed outlier: 5.553A pdb=" N TYRDB 234 " --> pdb=" O TYRDB 245 " (cutoff:3.500A) removed outlier: 7.013A pdb=" N GLNDB 247 " --> pdb=" O ILEDB 232 " (cutoff:3.500A) removed outlier: 5.535A pdb=" N ILEDB 232 " --> pdb=" O GLNDB 247 " (cutoff:3.500A) removed outlier: 8.342A pdb=" N THRDB 249 " --> pdb=" O VALDB 230 " (cutoff:3.500A) removed outlier: 7.206A pdb=" N VALDB 230 " --> pdb=" O THRDB 249 " (cutoff:3.500A) removed outlier: 8.305A pdb=" N THRDB 251 " --> pdb=" O THRDB 228 " (cutoff:3.500A) removed outlier: 9.668A pdb=" N THRDB 228 " --> pdb=" O THRDB 251 " (cutoff:3.500A) removed outlier: 11.436A pdb=" N LEUDB 253 " --> pdb=" O LEUDB 226 " (cutoff:3.500A) removed outlier: 10.485A pdb=" N LEUDB 226 " --> pdb=" O LEUDB 253 " (cutoff:3.500A) removed outlier: 6.443A pdb=" N ASPDB 38 " --> pdb=" O LEUDB 224 " (cutoff:3.500A) removed outlier: 7.449A pdb=" N LEUDB 226 " --> pdb=" O ASPDB 38 " (cutoff:3.500A) Processing sheet with id=AK9, first strand: chain 'BA' and resid 140 through 141 removed outlier: 6.474A pdb=" N LEUBA 140 " --> pdb=" O SERBA 264 " (cutoff:3.500A) removed outlier: 8.523A pdb=" N ILEBA 204 " --> pdb=" O TYRBA 169 " (cutoff:3.500A) removed outlier: 6.613A pdb=" N VALBA 171 " --> pdb=" O ILEBA 204 " (cutoff:3.500A) Processing sheet with id=AL1, first strand: chain 'BA' and resid 185 through 186 Processing sheet with id=AL2, first strand: chain 'CA' and resid 38 through 39 removed outlier: 6.443A pdb=" N ASPCA 38 " --> pdb=" O LEUCA 224 " (cutoff:3.500A) removed outlier: 7.449A pdb=" N LEUCA 226 " --> pdb=" O ASPCA 38 " (cutoff:3.500A) removed outlier: 10.485A pdb=" N LEUCA 226 " --> pdb=" O LEUCA 253 " (cutoff:3.500A) removed outlier: 11.436A pdb=" N LEUCA 253 " --> pdb=" O LEUCA 226 " (cutoff:3.500A) removed outlier: 9.669A pdb=" N THRCA 228 " --> pdb=" O THRCA 251 " (cutoff:3.500A) removed outlier: 8.305A pdb=" N THRCA 251 " --> pdb=" O THRCA 228 " (cutoff:3.500A) removed outlier: 7.206A pdb=" N VALCA 230 " --> pdb=" O THRCA 249 " (cutoff:3.500A) removed outlier: 8.342A pdb=" N THRCA 249 " --> pdb=" O VALCA 230 " (cutoff:3.500A) removed outlier: 5.535A pdb=" N ILECA 232 " --> pdb=" O GLNCA 247 " (cutoff:3.500A) removed outlier: 7.014A pdb=" N GLNCA 247 " --> pdb=" O ILECA 232 " (cutoff:3.500A) removed outlier: 5.554A pdb=" N TYRCA 234 " --> pdb=" O TYRCA 245 " (cutoff:3.500A) removed outlier: 6.463A pdb=" N TYRCA 245 " --> pdb=" O TYRCA 234 " (cutoff:3.500A) removed outlier: 4.899A pdb=" N ARGMA 54 " --> pdb=" O ALAMA 71 " (cutoff:3.500A) removed outlier: 8.381A pdb=" N LYSMA 73 " --> pdb=" O THRMA 52 " (cutoff:3.500A) removed outlier: 7.248A pdb=" N THRMA 52 " --> pdb=" O LYSMA 73 " (cutoff:3.500A) Processing sheet with id=AL3, first strand: chain 'CA' and resid 49 through 57 removed outlier: 7.248A pdb=" N THRCA 52 " --> pdb=" O LYSCA 73 " (cutoff:3.500A) removed outlier: 8.380A pdb=" N LYSCA 73 " --> pdb=" O THRCA 52 " (cutoff:3.500A) removed outlier: 4.899A pdb=" N ARGCA 54 " --> pdb=" O ALACA 71 " (cutoff:3.500A) removed outlier: 6.463A pdb=" N TYRMA 245 " --> pdb=" O TYRMA 234 " (cutoff:3.500A) removed outlier: 5.553A pdb=" N TYRMA 234 " --> pdb=" O TYRMA 245 " (cutoff:3.500A) removed outlier: 7.014A pdb=" N GLNMA 247 " --> pdb=" O ILEMA 232 " (cutoff:3.500A) removed outlier: 5.536A pdb=" N ILEMA 232 " --> pdb=" O GLNMA 247 " (cutoff:3.500A) removed outlier: 8.342A pdb=" N THRMA 249 " --> pdb=" O VALMA 230 " (cutoff:3.500A) removed outlier: 7.206A pdb=" N VALMA 230 " --> pdb=" O THRMA 249 " (cutoff:3.500A) removed outlier: 8.306A pdb=" N THRMA 251 " --> pdb=" O THRMA 228 " (cutoff:3.500A) removed outlier: 9.669A pdb=" N THRMA 228 " --> pdb=" O THRMA 251 " (cutoff:3.500A) removed outlier: 11.436A pdb=" N LEUMA 253 " --> pdb=" O LEUMA 226 " (cutoff:3.500A) removed outlier: 10.485A pdb=" N LEUMA 226 " --> pdb=" O LEUMA 253 " (cutoff:3.500A) removed outlier: 6.444A pdb=" N ASPMA 38 " --> pdb=" O LEUMA 224 " (cutoff:3.500A) removed outlier: 7.449A pdb=" N LEUMA 226 " --> pdb=" O ASPMA 38 " (cutoff:3.500A) Processing sheet with id=AL4, first strand: chain 'CA' and resid 140 through 141 removed outlier: 6.475A pdb=" N LEUCA 140 " --> pdb=" O SERCA 264 " (cutoff:3.500A) removed outlier: 8.524A pdb=" N ILECA 204 " --> pdb=" O TYRCA 169 " (cutoff:3.500A) removed outlier: 6.612A pdb=" N VALCA 171 " --> pdb=" O ILECA 204 " (cutoff:3.500A) Processing sheet with id=AL5, first strand: chain 'CA' and resid 185 through 186 Processing sheet with id=AL6, first strand: chain 'DA' and resid 38 through 39 removed outlier: 6.444A pdb=" N ASPDA 38 " --> pdb=" O LEUDA 224 " (cutoff:3.500A) removed outlier: 7.449A pdb=" N LEUDA 226 " --> pdb=" O ASPDA 38 " (cutoff:3.500A) removed outlier: 10.485A pdb=" N LEUDA 226 " --> pdb=" O LEUDA 253 " (cutoff:3.500A) removed outlier: 11.436A pdb=" N LEUDA 253 " --> pdb=" O LEUDA 226 " (cutoff:3.500A) removed outlier: 9.669A pdb=" N THRDA 228 " --> pdb=" O THRDA 251 " (cutoff:3.500A) removed outlier: 8.306A pdb=" N THRDA 251 " --> pdb=" O THRDA 228 " (cutoff:3.500A) removed outlier: 7.206A pdb=" N VALDA 230 " --> pdb=" O THRDA 249 " (cutoff:3.500A) removed outlier: 8.343A pdb=" N THRDA 249 " --> pdb=" O VALDA 230 " (cutoff:3.500A) removed outlier: 5.536A pdb=" N ILEDA 232 " --> pdb=" O GLNDA 247 " (cutoff:3.500A) removed outlier: 7.014A pdb=" N GLNDA 247 " --> pdb=" O ILEDA 232 " (cutoff:3.500A) removed outlier: 5.553A pdb=" N TYRDA 234 " --> pdb=" O TYRDA 245 " (cutoff:3.500A) removed outlier: 6.463A pdb=" N TYRDA 245 " --> pdb=" O TYRDA 234 " (cutoff:3.500A) removed outlier: 4.900A pdb=" N ARGUA 54 " --> pdb=" O ALAUA 71 " (cutoff:3.500A) removed outlier: 8.380A pdb=" N LYSUA 73 " --> pdb=" O THRUA 52 " (cutoff:3.500A) removed outlier: 7.249A pdb=" N THRUA 52 " --> pdb=" O LYSUA 73 " (cutoff:3.500A) Processing sheet with id=AL7, first strand: chain 'DA' and resid 49 through 57 removed outlier: 7.249A pdb=" N THRDA 52 " --> pdb=" O LYSDA 73 " (cutoff:3.500A) removed outlier: 8.381A pdb=" N LYSDA 73 " --> pdb=" O THRDA 52 " (cutoff:3.500A) removed outlier: 4.900A pdb=" N ARGDA 54 " --> pdb=" O ALADA 71 " (cutoff:3.500A) removed outlier: 6.463A pdb=" N TYRUA 245 " --> pdb=" O TYRUA 234 " (cutoff:3.500A) removed outlier: 5.553A pdb=" N TYRUA 234 " --> pdb=" O TYRUA 245 " (cutoff:3.500A) removed outlier: 7.014A pdb=" N GLNUA 247 " --> pdb=" O ILEUA 232 " (cutoff:3.500A) removed outlier: 5.536A pdb=" N ILEUA 232 " --> pdb=" O GLNUA 247 " (cutoff:3.500A) removed outlier: 8.342A pdb=" N THRUA 249 " --> pdb=" O VALUA 230 " (cutoff:3.500A) removed outlier: 7.206A pdb=" N VALUA 230 " --> pdb=" O THRUA 249 " (cutoff:3.500A) removed outlier: 8.306A pdb=" N THRUA 251 " --> pdb=" O THRUA 228 " (cutoff:3.500A) removed outlier: 9.669A pdb=" N THRUA 228 " --> pdb=" O THRUA 251 " (cutoff:3.500A) removed outlier: 11.437A pdb=" N LEUUA 253 " --> pdb=" O LEUUA 226 " (cutoff:3.500A) removed outlier: 10.486A pdb=" N LEUUA 226 " --> pdb=" O LEUUA 253 " (cutoff:3.500A) removed outlier: 6.444A pdb=" N ASPUA 38 " --> pdb=" O LEUUA 224 " (cutoff:3.500A) removed outlier: 7.448A pdb=" N LEUUA 226 " --> pdb=" O ASPUA 38 " (cutoff:3.500A) Processing sheet with id=AL8, first strand: chain 'DA' and resid 140 through 141 removed outlier: 6.473A pdb=" N LEUDA 140 " --> pdb=" O SERDA 264 " (cutoff:3.500A) removed outlier: 8.523A pdb=" N ILEDA 204 " --> pdb=" O TYRDA 169 " (cutoff:3.500A) removed outlier: 6.612A pdb=" N VALDA 171 " --> pdb=" O ILEDA 204 " (cutoff:3.500A) Processing sheet with id=AL9, first strand: chain 'DA' and resid 185 through 186 Processing sheet with id=AM1, first strand: chain 'EA' and resid 140 through 141 removed outlier: 6.474A pdb=" N LEUEA 140 " --> pdb=" O SEREA 264 " (cutoff:3.500A) removed outlier: 8.523A pdb=" N ILEEA 204 " --> pdb=" O TYREA 169 " (cutoff:3.500A) removed outlier: 6.612A pdb=" N VALEA 171 " --> pdb=" O ILEEA 204 " (cutoff:3.500A) Processing sheet with id=AM2, first strand: chain 'EA' and resid 185 through 186 Processing sheet with id=AM3, first strand: chain 'FA' and resid 140 through 141 removed outlier: 6.475A pdb=" N LEUFA 140 " --> pdb=" O SERFA 264 " (cutoff:3.500A) removed outlier: 8.524A pdb=" N ILEFA 204 " --> pdb=" O TYRFA 169 " (cutoff:3.500A) removed outlier: 6.613A pdb=" N VALFA 171 " --> pdb=" O ILEFA 204 " (cutoff:3.500A) Processing sheet with id=AM4, first strand: chain 'FA' and resid 185 through 186 Processing sheet with id=AM5, first strand: chain 'GA' and resid 38 through 39 removed outlier: 6.444A pdb=" N ASPGA 38 " --> pdb=" O LEUGA 224 " (cutoff:3.500A) removed outlier: 7.449A pdb=" N LEUGA 226 " --> pdb=" O ASPGA 38 " (cutoff:3.500A) removed outlier: 10.485A pdb=" N LEUGA 226 " --> pdb=" O LEUGA 253 " (cutoff:3.500A) removed outlier: 11.436A pdb=" N LEUGA 253 " --> pdb=" O LEUGA 226 " (cutoff:3.500A) removed outlier: 9.669A pdb=" N THRGA 228 " --> pdb=" O THRGA 251 " (cutoff:3.500A) removed outlier: 8.306A pdb=" N THRGA 251 " --> pdb=" O THRGA 228 " (cutoff:3.500A) removed outlier: 7.206A pdb=" N VALGA 230 " --> pdb=" O THRGA 249 " (cutoff:3.500A) removed outlier: 8.342A pdb=" N THRGA 249 " --> pdb=" O VALGA 230 " (cutoff:3.500A) removed outlier: 5.535A pdb=" N ILEGA 232 " --> pdb=" O GLNGA 247 " (cutoff:3.500A) removed outlier: 7.014A pdb=" N GLNGA 247 " --> pdb=" O ILEGA 232 " (cutoff:3.500A) removed outlier: 5.553A pdb=" N TYRGA 234 " --> pdb=" O TYRGA 245 " (cutoff:3.500A) removed outlier: 6.463A pdb=" N TYRGA 245 " --> pdb=" O TYRGA 234 " (cutoff:3.500A) removed outlier: 4.900A pdb=" N ARGYA 54 " --> pdb=" O ALAYA 71 " (cutoff:3.500A) removed outlier: 8.380A pdb=" N LYSYA 73 " --> pdb=" O THRYA 52 " (cutoff:3.500A) removed outlier: 7.249A pdb=" N THRYA 52 " --> pdb=" O LYSYA 73 " (cutoff:3.500A) Processing sheet with id=AM6, first strand: chain 'GA' and resid 49 through 57 removed outlier: 7.249A pdb=" N THRGA 52 " --> pdb=" O LYSGA 73 " (cutoff:3.500A) removed outlier: 8.380A pdb=" N LYSGA 73 " --> pdb=" O THRGA 52 " (cutoff:3.500A) removed outlier: 4.900A pdb=" N ARGGA 54 " --> pdb=" O ALAGA 71 " (cutoff:3.500A) removed outlier: 6.463A pdb=" N TYRYA 245 " --> pdb=" O TYRYA 234 " (cutoff:3.500A) removed outlier: 5.553A pdb=" N TYRYA 234 " --> pdb=" O TYRYA 245 " (cutoff:3.500A) removed outlier: 7.014A pdb=" N GLNYA 247 " --> pdb=" O ILEYA 232 " (cutoff:3.500A) removed outlier: 5.536A pdb=" N ILEYA 232 " --> pdb=" O GLNYA 247 " (cutoff:3.500A) removed outlier: 8.342A pdb=" N THRYA 249 " --> pdb=" O VALYA 230 " (cutoff:3.500A) removed outlier: 7.206A pdb=" N VALYA 230 " --> pdb=" O THRYA 249 " (cutoff:3.500A) removed outlier: 8.306A pdb=" N THRYA 251 " --> pdb=" O THRYA 228 " (cutoff:3.500A) removed outlier: 9.668A pdb=" N THRYA 228 " --> pdb=" O THRYA 251 " (cutoff:3.500A) removed outlier: 11.436A pdb=" N LEUYA 253 " --> pdb=" O LEUYA 226 " (cutoff:3.500A) removed outlier: 10.485A pdb=" N LEUYA 226 " --> pdb=" O LEUYA 253 " (cutoff:3.500A) removed outlier: 6.443A pdb=" N ASPYA 38 " --> pdb=" O LEUYA 224 " (cutoff:3.500A) removed outlier: 7.449A pdb=" N LEUYA 226 " --> pdb=" O ASPYA 38 " (cutoff:3.500A) Processing sheet with id=AM7, first strand: chain 'GA' and resid 140 through 141 removed outlier: 6.474A pdb=" N LEUGA 140 " --> pdb=" O SERGA 264 " (cutoff:3.500A) removed outlier: 8.523A pdb=" N ILEGA 204 " --> pdb=" O TYRGA 169 " (cutoff:3.500A) removed outlier: 6.613A pdb=" N VALGA 171 " --> pdb=" O ILEGA 204 " (cutoff:3.500A) Processing sheet with id=AM8, first strand: chain 'GA' and resid 185 through 186 Processing sheet with id=AM9, first strand: chain 'HA' and resid 140 through 141 removed outlier: 6.475A pdb=" N LEUHA 140 " --> pdb=" O SERHA 264 " (cutoff:3.500A) removed outlier: 8.524A pdb=" N ILEHA 204 " --> pdb=" O TYRHA 169 " (cutoff:3.500A) removed outlier: 6.612A pdb=" N VALHA 171 " --> pdb=" O ILEHA 204 " (cutoff:3.500A) Processing sheet with id=AN1, first strand: chain 'HA' and resid 185 through 186 Processing sheet with id=AN2, first strand: chain 'IA' and resid 38 through 39 removed outlier: 6.444A pdb=" N ASPIA 38 " --> pdb=" O LEUIA 224 " (cutoff:3.500A) removed outlier: 7.449A pdb=" N LEUIA 226 " --> pdb=" O ASPIA 38 " (cutoff:3.500A) removed outlier: 10.485A pdb=" N LEUIA 226 " --> pdb=" O LEUIA 253 " (cutoff:3.500A) removed outlier: 11.436A pdb=" N LEUIA 253 " --> pdb=" O LEUIA 226 " (cutoff:3.500A) removed outlier: 9.669A pdb=" N THRIA 228 " --> pdb=" O THRIA 251 " (cutoff:3.500A) removed outlier: 8.305A pdb=" N THRIA 251 " --> pdb=" O THRIA 228 " (cutoff:3.500A) removed outlier: 7.207A pdb=" N VALIA 230 " --> pdb=" O THRIA 249 " (cutoff:3.500A) removed outlier: 8.342A pdb=" N THRIA 249 " --> pdb=" O VALIA 230 " (cutoff:3.500A) removed outlier: 5.535A pdb=" N ILEIA 232 " --> pdb=" O GLNIA 247 " (cutoff:3.500A) removed outlier: 7.014A pdb=" N GLNIA 247 " --> pdb=" O ILEIA 232 " (cutoff:3.500A) removed outlier: 5.553A pdb=" N TYRIA 234 " --> pdb=" O TYRIA 245 " (cutoff:3.500A) removed outlier: 6.464A pdb=" N TYRIA 245 " --> pdb=" O TYRIA 234 " (cutoff:3.500A) removed outlier: 4.900A pdb=" N ARGPA 54 " --> pdb=" O ALAPA 71 " (cutoff:3.500A) removed outlier: 8.380A pdb=" N LYSPA 73 " --> pdb=" O THRPA 52 " (cutoff:3.500A) removed outlier: 7.249A pdb=" N THRPA 52 " --> pdb=" O LYSPA 73 " (cutoff:3.500A) Processing sheet with id=AN3, first strand: chain 'IA' and resid 49 through 57 removed outlier: 7.249A pdb=" N THRIA 52 " --> pdb=" O LYSIA 73 " (cutoff:3.500A) removed outlier: 8.381A pdb=" N LYSIA 73 " --> pdb=" O THRIA 52 " (cutoff:3.500A) removed outlier: 4.899A pdb=" N ARGIA 54 " --> pdb=" O ALAIA 71 " (cutoff:3.500A) removed outlier: 6.462A pdb=" N TYRPA 245 " --> pdb=" O TYRPA 234 " (cutoff:3.500A) removed outlier: 5.553A pdb=" N TYRPA 234 " --> pdb=" O TYRPA 245 " (cutoff:3.500A) removed outlier: 7.014A pdb=" N GLNPA 247 " --> pdb=" O ILEPA 232 " (cutoff:3.500A) removed outlier: 5.536A pdb=" N ILEPA 232 " --> pdb=" O GLNPA 247 " (cutoff:3.500A) removed outlier: 8.343A pdb=" N THRPA 249 " --> pdb=" O VALPA 230 " (cutoff:3.500A) removed outlier: 7.206A pdb=" N VALPA 230 " --> pdb=" O THRPA 249 " (cutoff:3.500A) removed outlier: 8.306A pdb=" N THRPA 251 " --> pdb=" O THRPA 228 " (cutoff:3.500A) removed outlier: 9.668A pdb=" N THRPA 228 " --> pdb=" O THRPA 251 " (cutoff:3.500A) removed outlier: 11.436A pdb=" N LEUPA 253 " --> pdb=" O LEUPA 226 " (cutoff:3.500A) removed outlier: 10.485A pdb=" N LEUPA 226 " --> pdb=" O LEUPA 253 " (cutoff:3.500A) removed outlier: 6.443A pdb=" N ASPPA 38 " --> pdb=" O LEUPA 224 " (cutoff:3.500A) removed outlier: 7.449A pdb=" N LEUPA 226 " --> pdb=" O ASPPA 38 " (cutoff:3.500A) Processing sheet with id=AN4, first strand: chain 'IA' and resid 140 through 141 removed outlier: 6.475A pdb=" N LEUIA 140 " --> pdb=" O SERIA 264 " (cutoff:3.500A) removed outlier: 8.523A pdb=" N ILEIA 204 " --> pdb=" O TYRIA 169 " (cutoff:3.500A) removed outlier: 6.613A pdb=" N VALIA 171 " --> pdb=" O ILEIA 204 " (cutoff:3.500A) Processing sheet with id=AN5, first strand: chain 'IA' and resid 185 through 186 Processing sheet with id=AN6, first strand: chain 'JA' and resid 140 through 141 removed outlier: 6.474A pdb=" N LEUJA 140 " --> pdb=" O SERJA 264 " (cutoff:3.500A) removed outlier: 8.523A pdb=" N ILEJA 204 " --> pdb=" O TYRJA 169 " (cutoff:3.500A) removed outlier: 6.612A pdb=" N VALJA 171 " --> pdb=" O ILEJA 204 " (cutoff:3.500A) Processing sheet with id=AN7, first strand: chain 'JA' and resid 185 through 186 Processing sheet with id=AN8, first strand: chain 'KA' and resid 140 through 141 removed outlier: 6.474A pdb=" N LEUKA 140 " --> pdb=" O SERKA 264 " (cutoff:3.500A) removed outlier: 8.524A pdb=" N ILEKA 204 " --> pdb=" O TYRKA 169 " (cutoff:3.500A) removed outlier: 6.612A pdb=" N VALKA 171 " --> pdb=" O ILEKA 204 " (cutoff:3.500A) Processing sheet with id=AN9, first strand: chain 'KA' and resid 185 through 186 Processing sheet with id=AO1, first strand: chain 'LA' and resid 38 through 39 removed outlier: 6.444A pdb=" N ASPLA 38 " --> pdb=" O LEULA 224 " (cutoff:3.500A) removed outlier: 7.449A pdb=" N LEULA 226 " --> pdb=" O ASPLA 38 " (cutoff:3.500A) removed outlier: 10.485A pdb=" N LEULA 226 " --> pdb=" O LEULA 253 " (cutoff:3.500A) removed outlier: 11.436A pdb=" N LEULA 253 " --> pdb=" O LEULA 226 " (cutoff:3.500A) removed outlier: 9.669A pdb=" N THRLA 228 " --> pdb=" O THRLA 251 " (cutoff:3.500A) removed outlier: 8.306A pdb=" N THRLA 251 " --> pdb=" O THRLA 228 " (cutoff:3.500A) removed outlier: 7.206A pdb=" N VALLA 230 " --> pdb=" O THRLA 249 " (cutoff:3.500A) removed outlier: 8.342A pdb=" N THRLA 249 " --> pdb=" O VALLA 230 " (cutoff:3.500A) removed outlier: 5.535A pdb=" N ILELA 232 " --> pdb=" O GLNLA 247 " (cutoff:3.500A) removed outlier: 7.014A pdb=" N GLNLA 247 " --> pdb=" O ILELA 232 " (cutoff:3.500A) removed outlier: 5.553A pdb=" N TYRLA 234 " --> pdb=" O TYRLA 245 " (cutoff:3.500A) removed outlier: 6.463A pdb=" N TYRLA 245 " --> pdb=" O TYRLA 234 " (cutoff:3.500A) removed outlier: 4.900A pdb=" N ARGOA 54 " --> pdb=" O ALAOA 71 " (cutoff:3.500A) removed outlier: 8.381A pdb=" N LYSOA 73 " --> pdb=" O THROA 52 " (cutoff:3.500A) removed outlier: 7.249A pdb=" N THROA 52 " --> pdb=" O LYSOA 73 " (cutoff:3.500A) Processing sheet with id=AO2, first strand: chain 'LA' and resid 49 through 57 removed outlier: 7.249A pdb=" N THRLA 52 " --> pdb=" O LYSLA 73 " (cutoff:3.500A) removed outlier: 8.380A pdb=" N LYSLA 73 " --> pdb=" O THRLA 52 " (cutoff:3.500A) removed outlier: 4.900A pdb=" N ARGLA 54 " --> pdb=" O ALALA 71 " (cutoff:3.500A) removed outlier: 6.464A pdb=" N TYROA 245 " --> pdb=" O TYROA 234 " (cutoff:3.500A) removed outlier: 5.553A pdb=" N TYROA 234 " --> pdb=" O TYROA 245 " (cutoff:3.500A) removed outlier: 7.014A pdb=" N GLNOA 247 " --> pdb=" O ILEOA 232 " (cutoff:3.500A) removed outlier: 5.535A pdb=" N ILEOA 232 " --> pdb=" O GLNOA 247 " (cutoff:3.500A) removed outlier: 8.342A pdb=" N THROA 249 " --> pdb=" O VALOA 230 " (cutoff:3.500A) removed outlier: 7.206A pdb=" N VALOA 230 " --> pdb=" O THROA 249 " (cutoff:3.500A) removed outlier: 8.306A pdb=" N THROA 251 " --> pdb=" O THROA 228 " (cutoff:3.500A) removed outlier: 9.669A pdb=" N THROA 228 " --> pdb=" O THROA 251 " (cutoff:3.500A) removed outlier: 11.436A pdb=" N LEUOA 253 " --> pdb=" O LEUOA 226 " (cutoff:3.500A) removed outlier: 10.486A pdb=" N LEUOA 226 " --> pdb=" O LEUOA 253 " (cutoff:3.500A) removed outlier: 6.443A pdb=" N ASPOA 38 " --> pdb=" O LEUOA 224 " (cutoff:3.500A) removed outlier: 7.449A pdb=" N LEUOA 226 " --> pdb=" O ASPOA 38 " (cutoff:3.500A) Processing sheet with id=AO3, first strand: chain 'LA' and resid 140 through 141 removed outlier: 6.474A pdb=" N LEULA 140 " --> pdb=" O SERLA 264 " (cutoff:3.500A) removed outlier: 8.523A pdb=" N ILELA 204 " --> pdb=" O TYRLA 169 " (cutoff:3.500A) removed outlier: 6.613A pdb=" N VALLA 171 " --> pdb=" O ILELA 204 " (cutoff:3.500A) Processing sheet with id=AO4, first strand: chain 'LA' and resid 185 through 186 Processing sheet with id=AO5, first strand: chain 'MA' and resid 140 through 141 removed outlier: 6.475A pdb=" N LEUMA 140 " --> pdb=" O SERMA 264 " (cutoff:3.500A) removed outlier: 8.523A pdb=" N ILEMA 204 " --> pdb=" O TYRMA 169 " (cutoff:3.500A) removed outlier: 6.613A pdb=" N VALMA 171 " --> pdb=" O ILEMA 204 " (cutoff:3.500A) Processing sheet with id=AO6, first strand: chain 'MA' and resid 185 through 186 Processing sheet with id=AO7, first strand: chain 'NA' and resid 38 through 39 removed outlier: 6.444A pdb=" N ASPNA 38 " --> pdb=" O LEUNA 224 " (cutoff:3.500A) removed outlier: 7.449A pdb=" N LEUNA 226 " --> pdb=" O ASPNA 38 " (cutoff:3.500A) removed outlier: 10.486A pdb=" N LEUNA 226 " --> pdb=" O LEUNA 253 " (cutoff:3.500A) removed outlier: 11.436A pdb=" N LEUNA 253 " --> pdb=" O LEUNA 226 " (cutoff:3.500A) removed outlier: 9.668A pdb=" N THRNA 228 " --> pdb=" O THRNA 251 " (cutoff:3.500A) removed outlier: 8.305A pdb=" N THRNA 251 " --> pdb=" O THRNA 228 " (cutoff:3.500A) removed outlier: 7.207A pdb=" N VALNA 230 " --> pdb=" O THRNA 249 " (cutoff:3.500A) removed outlier: 8.341A pdb=" N THRNA 249 " --> pdb=" O VALNA 230 " (cutoff:3.500A) removed outlier: 5.535A pdb=" N ILENA 232 " --> pdb=" O GLNNA 247 " (cutoff:3.500A) removed outlier: 7.014A pdb=" N GLNNA 247 " --> pdb=" O ILENA 232 " (cutoff:3.500A) removed outlier: 5.553A pdb=" N TYRNA 234 " --> pdb=" O TYRNA 245 " (cutoff:3.500A) removed outlier: 6.463A pdb=" N TYRNA 245 " --> pdb=" O TYRNA 234 " (cutoff:3.500A) removed outlier: 4.900A pdb=" N ARGZA 54 " --> pdb=" O ALAZA 71 " (cutoff:3.500A) removed outlier: 8.381A pdb=" N LYSZA 73 " --> pdb=" O THRZA 52 " (cutoff:3.500A) removed outlier: 7.249A pdb=" N THRZA 52 " --> pdb=" O LYSZA 73 " (cutoff:3.500A) Processing sheet with id=AO8, first strand: chain 'NA' and resid 49 through 57 removed outlier: 7.249A pdb=" N THRNA 52 " --> pdb=" O LYSNA 73 " (cutoff:3.500A) removed outlier: 8.381A pdb=" N LYSNA 73 " --> pdb=" O THRNA 52 " (cutoff:3.500A) removed outlier: 4.900A pdb=" N ARGNA 54 " --> pdb=" O ALANA 71 " (cutoff:3.500A) removed outlier: 6.463A pdb=" N TYRZA 245 " --> pdb=" O TYRZA 234 " (cutoff:3.500A) removed outlier: 5.553A pdb=" N TYRZA 234 " --> pdb=" O TYRZA 245 " (cutoff:3.500A) removed outlier: 7.013A pdb=" N GLNZA 247 " --> pdb=" O ILEZA 232 " (cutoff:3.500A) removed outlier: 5.535A pdb=" N ILEZA 232 " --> pdb=" O GLNZA 247 " (cutoff:3.500A) removed outlier: 8.342A pdb=" N THRZA 249 " --> pdb=" O VALZA 230 " (cutoff:3.500A) removed outlier: 7.206A pdb=" N VALZA 230 " --> pdb=" O THRZA 249 " (cutoff:3.500A) removed outlier: 8.305A pdb=" N THRZA 251 " --> pdb=" O THRZA 228 " (cutoff:3.500A) removed outlier: 9.669A pdb=" N THRZA 228 " --> pdb=" O THRZA 251 " (cutoff:3.500A) removed outlier: 11.436A pdb=" N LEUZA 253 " --> pdb=" O LEUZA 226 " (cutoff:3.500A) removed outlier: 10.484A pdb=" N LEUZA 226 " --> pdb=" O LEUZA 253 " (cutoff:3.500A) removed outlier: 6.444A pdb=" N ASPZA 38 " --> pdb=" O LEUZA 224 " (cutoff:3.500A) removed outlier: 7.449A pdb=" N LEUZA 226 " --> pdb=" O ASPZA 38 " (cutoff:3.500A) Processing sheet with id=AO9, first strand: chain 'NA' and resid 140 through 141 removed outlier: 6.475A pdb=" N LEUNA 140 " --> pdb=" O SERNA 264 " (cutoff:3.500A) removed outlier: 8.524A pdb=" N ILENA 204 " --> pdb=" O TYRNA 169 " (cutoff:3.500A) removed outlier: 6.612A pdb=" N VALNA 171 " --> pdb=" O ILENA 204 " (cutoff:3.500A) Processing sheet with id=AP1, first strand: chain 'NA' and resid 185 through 186 Processing sheet with id=AP2, first strand: chain 'OA' and resid 140 through 141 removed outlier: 6.474A pdb=" N LEUOA 140 " --> pdb=" O SEROA 264 " (cutoff:3.500A) removed outlier: 8.523A pdb=" N ILEOA 204 " --> pdb=" O TYROA 169 " (cutoff:3.500A) removed outlier: 6.612A pdb=" N VALOA 171 " --> pdb=" O ILEOA 204 " (cutoff:3.500A) Processing sheet with id=AP3, first strand: chain 'OA' and resid 185 through 186 Processing sheet with id=AP4, first strand: chain 'PA' and resid 140 through 141 removed outlier: 6.475A pdb=" N LEUPA 140 " --> pdb=" O SERPA 264 " (cutoff:3.500A) removed outlier: 8.523A pdb=" N ILEPA 204 " --> pdb=" O TYRPA 169 " (cutoff:3.500A) removed outlier: 6.614A pdb=" N VALPA 171 " --> pdb=" O ILEPA 204 " (cutoff:3.500A) Processing sheet with id=AP5, first strand: chain 'PA' and resid 185 through 186 Processing sheet with id=AP6, first strand: chain 'QA' and resid 140 through 141 removed outlier: 6.474A pdb=" N LEUQA 140 " --> pdb=" O SERQA 264 " (cutoff:3.500A) removed outlier: 8.523A pdb=" N ILEQA 204 " --> pdb=" O TYRQA 169 " (cutoff:3.500A) removed outlier: 6.613A pdb=" N VALQA 171 " --> pdb=" O ILEQA 204 " (cutoff:3.500A) Processing sheet with id=AP7, first strand: chain 'QA' and resid 185 through 186 Processing sheet with id=AP8, first strand: chain 'RA' and resid 38 through 39 removed outlier: 6.443A pdb=" N ASPRA 38 " --> pdb=" O LEURA 224 " (cutoff:3.500A) removed outlier: 7.448A pdb=" N LEURA 226 " --> pdb=" O ASPRA 38 " (cutoff:3.500A) removed outlier: 10.486A pdb=" N LEURA 226 " --> pdb=" O LEURA 253 " (cutoff:3.500A) removed outlier: 11.436A pdb=" N LEURA 253 " --> pdb=" O LEURA 226 " (cutoff:3.500A) removed outlier: 9.668A pdb=" N THRRA 228 " --> pdb=" O THRRA 251 " (cutoff:3.500A) removed outlier: 8.307A pdb=" N THRRA 251 " --> pdb=" O THRRA 228 " (cutoff:3.500A) removed outlier: 7.207A pdb=" N VALRA 230 " --> pdb=" O THRRA 249 " (cutoff:3.500A) removed outlier: 8.343A pdb=" N THRRA 249 " --> pdb=" O VALRA 230 " (cutoff:3.500A) removed outlier: 5.535A pdb=" N ILERA 232 " --> pdb=" O GLNRA 247 " (cutoff:3.500A) removed outlier: 7.014A pdb=" N GLNRA 247 " --> pdb=" O ILERA 232 " (cutoff:3.500A) removed outlier: 5.553A pdb=" N TYRRA 234 " --> pdb=" O TYRRA 245 " (cutoff:3.500A) removed outlier: 6.464A pdb=" N TYRRA 245 " --> pdb=" O TYRRA 234 " (cutoff:3.500A) removed outlier: 4.900A pdb=" N ARGBB 54 " --> pdb=" O ALABB 71 " (cutoff:3.500A) removed outlier: 8.380A pdb=" N LYSBB 73 " --> pdb=" O THRBB 52 " (cutoff:3.500A) removed outlier: 7.249A pdb=" N THRBB 52 " --> pdb=" O LYSBB 73 " (cutoff:3.500A) Processing sheet with id=AP9, first strand: chain 'RA' and resid 49 through 57 removed outlier: 7.248A pdb=" N THRRA 52 " --> pdb=" O LYSRA 73 " (cutoff:3.500A) removed outlier: 8.381A pdb=" N LYSRA 73 " --> pdb=" O THRRA 52 " (cutoff:3.500A) removed outlier: 4.900A pdb=" N ARGRA 54 " --> pdb=" O ALARA 71 " (cutoff:3.500A) removed outlier: 6.463A pdb=" N TYRBB 245 " --> pdb=" O TYRBB 234 " (cutoff:3.500A) removed outlier: 5.553A pdb=" N TYRBB 234 " --> pdb=" O TYRBB 245 " (cutoff:3.500A) removed outlier: 7.014A pdb=" N GLNBB 247 " --> pdb=" O ILEBB 232 " (cutoff:3.500A) removed outlier: 5.535A pdb=" N ILEBB 232 " --> pdb=" O GLNBB 247 " (cutoff:3.500A) removed outlier: 8.342A pdb=" N THRBB 249 " --> pdb=" O VALBB 230 " (cutoff:3.500A) removed outlier: 7.207A pdb=" N VALBB 230 " --> pdb=" O THRBB 249 " (cutoff:3.500A) removed outlier: 8.306A pdb=" N THRBB 251 " --> pdb=" O THRBB 228 " (cutoff:3.500A) removed outlier: 9.669A pdb=" N THRBB 228 " --> pdb=" O THRBB 251 " (cutoff:3.500A) removed outlier: 11.437A pdb=" N LEUBB 253 " --> pdb=" O LEUBB 226 " (cutoff:3.500A) removed outlier: 10.486A pdb=" N LEUBB 226 " --> pdb=" O LEUBB 253 " (cutoff:3.500A) removed outlier: 6.443A pdb=" N ASPBB 38 " --> pdb=" O LEUBB 224 " (cutoff:3.500A) removed outlier: 7.448A pdb=" N LEUBB 226 " --> pdb=" O ASPBB 38 " (cutoff:3.500A) Processing sheet with id=AQ1, first strand: chain 'RA' and resid 140 through 141 removed outlier: 6.474A pdb=" N LEURA 140 " --> pdb=" O SERRA 264 " (cutoff:3.500A) removed outlier: 8.523A pdb=" N ILERA 204 " --> pdb=" O TYRRA 169 " (cutoff:3.500A) removed outlier: 6.612A pdb=" N VALRA 171 " --> pdb=" O ILERA 204 " (cutoff:3.500A) Processing sheet with id=AQ2, first strand: chain 'RA' and resid 185 through 186 Processing sheet with id=AQ3, first strand: chain 'SA' and resid 140 through 141 removed outlier: 6.475A pdb=" N LEUSA 140 " --> pdb=" O SERSA 264 " (cutoff:3.500A) removed outlier: 8.523A pdb=" N ILESA 204 " --> pdb=" O TYRSA 169 " (cutoff:3.500A) removed outlier: 6.613A pdb=" N VALSA 171 " --> pdb=" O ILESA 204 " (cutoff:3.500A) Processing sheet with id=AQ4, first strand: chain 'SA' and resid 185 through 186 Processing sheet with id=AQ5, first strand: chain 'TA' and resid 140 through 141 removed outlier: 6.474A pdb=" N LEUTA 140 " --> pdb=" O SERTA 264 " (cutoff:3.500A) removed outlier: 8.523A pdb=" N ILETA 204 " --> pdb=" O TYRTA 169 " (cutoff:3.500A) removed outlier: 6.612A pdb=" N VALTA 171 " --> pdb=" O ILETA 204 " (cutoff:3.500A) Processing sheet with id=AQ6, first strand: chain 'TA' and resid 185 through 186 Processing sheet with id=AQ7, first strand: chain 'UA' and resid 140 through 141 removed outlier: 6.474A pdb=" N LEUUA 140 " --> pdb=" O SERUA 264 " (cutoff:3.500A) removed outlier: 8.524A pdb=" N ILEUA 204 " --> pdb=" O TYRUA 169 " (cutoff:3.500A) removed outlier: 6.613A pdb=" N VALUA 171 " --> pdb=" O ILEUA 204 " (cutoff:3.500A) Processing sheet with id=AQ8, first strand: chain 'UA' and resid 185 through 186 Processing sheet with id=AQ9, first strand: chain 'VA' and resid 140 through 141 removed outlier: 6.474A pdb=" N LEUVA 140 " --> pdb=" O SERVA 264 " (cutoff:3.500A) removed outlier: 8.523A pdb=" N ILEVA 204 " --> pdb=" O TYRVA 169 " (cutoff:3.500A) removed outlier: 6.613A pdb=" N VALVA 171 " --> pdb=" O ILEVA 204 " (cutoff:3.500A) Processing sheet with id=AR1, first strand: chain 'VA' and resid 185 through 186 Processing sheet with id=AR2, first strand: chain 'WA' and resid 38 through 39 removed outlier: 6.444A pdb=" N ASPWA 38 " --> pdb=" O LEUWA 224 " (cutoff:3.500A) removed outlier: 7.449A pdb=" N LEUWA 226 " --> pdb=" O ASPWA 38 " (cutoff:3.500A) removed outlier: 10.485A pdb=" N LEUWA 226 " --> pdb=" O LEUWA 253 " (cutoff:3.500A) removed outlier: 11.436A pdb=" N LEUWA 253 " --> pdb=" O LEUWA 226 " (cutoff:3.500A) removed outlier: 9.669A pdb=" N THRWA 228 " --> pdb=" O THRWA 251 " (cutoff:3.500A) removed outlier: 8.306A pdb=" N THRWA 251 " --> pdb=" O THRWA 228 " (cutoff:3.500A) removed outlier: 7.206A pdb=" N VALWA 230 " --> pdb=" O THRWA 249 " (cutoff:3.500A) removed outlier: 8.342A pdb=" N THRWA 249 " --> pdb=" O VALWA 230 " (cutoff:3.500A) removed outlier: 5.536A pdb=" N ILEWA 232 " --> pdb=" O GLNWA 247 " (cutoff:3.500A) removed outlier: 7.014A pdb=" N GLNWA 247 " --> pdb=" O ILEWA 232 " (cutoff:3.500A) removed outlier: 5.553A pdb=" N TYRWA 234 " --> pdb=" O TYRWA 245 " (cutoff:3.500A) removed outlier: 6.463A pdb=" N TYRWA 245 " --> pdb=" O TYRWA 234 " (cutoff:3.500A) removed outlier: 4.899A pdb=" N ARGGB 54 " --> pdb=" O ALAGB 71 " (cutoff:3.500A) removed outlier: 8.380A pdb=" N LYSGB 73 " --> pdb=" O THRGB 52 " (cutoff:3.500A) removed outlier: 7.248A pdb=" N THRGB 52 " --> pdb=" O LYSGB 73 " (cutoff:3.500A) Processing sheet with id=AR3, first strand: chain 'WA' and resid 49 through 57 removed outlier: 7.248A pdb=" N THRWA 52 " --> pdb=" O LYSWA 73 " (cutoff:3.500A) removed outlier: 8.381A pdb=" N LYSWA 73 " --> pdb=" O THRWA 52 " (cutoff:3.500A) removed outlier: 4.900A pdb=" N ARGWA 54 " --> pdb=" O ALAWA 71 " (cutoff:3.500A) removed outlier: 6.463A pdb=" N TYRGB 245 " --> pdb=" O TYRGB 234 " (cutoff:3.500A) removed outlier: 5.554A pdb=" N TYRGB 234 " --> pdb=" O TYRGB 245 " (cutoff:3.500A) removed outlier: 7.014A pdb=" N GLNGB 247 " --> pdb=" O ILEGB 232 " (cutoff:3.500A) removed outlier: 5.535A pdb=" N ILEGB 232 " --> pdb=" O GLNGB 247 " (cutoff:3.500A) removed outlier: 8.342A pdb=" N THRGB 249 " --> pdb=" O VALGB 230 " (cutoff:3.500A) removed outlier: 7.206A pdb=" N VALGB 230 " --> pdb=" O THRGB 249 " (cutoff:3.500A) removed outlier: 8.306A pdb=" N THRGB 251 " --> pdb=" O THRGB 228 " (cutoff:3.500A) removed outlier: 9.668A pdb=" N THRGB 228 " --> pdb=" O THRGB 251 " (cutoff:3.500A) removed outlier: 11.436A pdb=" N LEUGB 253 " --> pdb=" O LEUGB 226 " (cutoff:3.500A) removed outlier: 10.485A pdb=" N LEUGB 226 " --> pdb=" O LEUGB 253 " (cutoff:3.500A) removed outlier: 6.444A pdb=" N ASPGB 38 " --> pdb=" O LEUGB 224 " (cutoff:3.500A) removed outlier: 7.449A pdb=" N LEUGB 226 " --> pdb=" O ASPGB 38 " (cutoff:3.500A) Processing sheet with id=AR4, first strand: chain 'WA' and resid 140 through 141 removed outlier: 6.474A pdb=" N LEUWA 140 " --> pdb=" O SERWA 264 " (cutoff:3.500A) removed outlier: 8.523A pdb=" N ILEWA 204 " --> pdb=" O TYRWA 169 " (cutoff:3.500A) removed outlier: 6.613A pdb=" N VALWA 171 " --> pdb=" O ILEWA 204 " (cutoff:3.500A) Processing sheet with id=AR5, first strand: chain 'WA' and resid 185 through 186 Processing sheet with id=AR6, first strand: chain 'XA' and resid 140 through 141 removed outlier: 6.475A pdb=" N LEUXA 140 " --> pdb=" O SERXA 264 " (cutoff:3.500A) removed outlier: 8.523A pdb=" N ILEXA 204 " --> pdb=" O TYRXA 169 " (cutoff:3.500A) removed outlier: 6.613A pdb=" N VALXA 171 " --> pdb=" O ILEXA 204 " (cutoff:3.500A) Processing sheet with id=AR7, first strand: chain 'XA' and resid 185 through 186 Processing sheet with id=AR8, first strand: chain 'YA' and resid 140 through 141 removed outlier: 6.475A pdb=" N LEUYA 140 " --> pdb=" O SERYA 264 " (cutoff:3.500A) removed outlier: 8.524A pdb=" N ILEYA 204 " --> pdb=" O TYRYA 169 " (cutoff:3.500A) removed outlier: 6.613A pdb=" N VALYA 171 " --> pdb=" O ILEYA 204 " (cutoff:3.500A) Processing sheet with id=AR9, first strand: chain 'YA' and resid 185 through 186 Processing sheet with id=AS1, first strand: chain 'ZA' and resid 140 through 141 removed outlier: 6.474A pdb=" N LEUZA 140 " --> pdb=" O SERZA 264 " (cutoff:3.500A) removed outlier: 8.523A pdb=" N ILEZA 204 " --> pdb=" O TYRZA 169 " (cutoff:3.500A) removed outlier: 6.612A pdb=" N VALZA 171 " --> pdb=" O ILEZA 204 " (cutoff:3.500A) Processing sheet with id=AS2, first strand: chain 'ZA' and resid 185 through 186 Processing sheet with id=AS3, first strand: chain 'AB' and resid 140 through 141 removed outlier: 6.474A pdb=" N LEUAB 140 " --> pdb=" O SERAB 264 " (cutoff:3.500A) removed outlier: 8.523A pdb=" N ILEAB 204 " --> pdb=" O TYRAB 169 " (cutoff:3.500A) removed outlier: 6.613A pdb=" N VALAB 171 " --> pdb=" O ILEAB 204 " (cutoff:3.500A) Processing sheet with id=AS4, first strand: chain 'AB' and resid 185 through 186 Processing sheet with id=AS5, first strand: chain 'BB' and resid 140 through 141 removed outlier: 6.473A pdb=" N LEUBB 140 " --> pdb=" O SERBB 264 " (cutoff:3.500A) removed outlier: 8.524A pdb=" N ILEBB 204 " --> pdb=" O TYRBB 169 " (cutoff:3.500A) removed outlier: 6.612A pdb=" N VALBB 171 " --> pdb=" O ILEBB 204 " (cutoff:3.500A) Processing sheet with id=AS6, first strand: chain 'BB' and resid 185 through 186 Processing sheet with id=AS7, first strand: chain 'CB' and resid 140 through 141 removed outlier: 6.474A pdb=" N LEUCB 140 " --> pdb=" O SERCB 264 " (cutoff:3.500A) removed outlier: 8.524A pdb=" N ILECB 204 " --> pdb=" O TYRCB 169 " (cutoff:3.500A) removed outlier: 6.612A pdb=" N VALCB 171 " --> pdb=" O ILECB 204 " (cutoff:3.500A) Processing sheet with id=AS8, first strand: chain 'CB' and resid 185 through 186 Processing sheet with id=AS9, first strand: chain 'DB' and resid 140 through 141 removed outlier: 6.474A pdb=" N LEUDB 140 " --> pdb=" O SERDB 264 " (cutoff:3.500A) removed outlier: 8.524A pdb=" N ILEDB 204 " --> pdb=" O TYRDB 169 " (cutoff:3.500A) removed outlier: 6.612A pdb=" N VALDB 171 " --> pdb=" O ILEDB 204 " (cutoff:3.500A) Processing sheet with id=AT1, first strand: chain 'DB' and resid 185 through 186 Processing sheet with id=AT2, first strand: chain 'EB' and resid 140 through 141 removed outlier: 6.475A pdb=" N LEUEB 140 " --> pdb=" O SEREB 264 " (cutoff:3.500A) removed outlier: 8.524A pdb=" N ILEEB 204 " --> pdb=" O TYREB 169 " (cutoff:3.500A) removed outlier: 6.613A pdb=" N VALEB 171 " --> pdb=" O ILEEB 204 " (cutoff:3.500A) Processing sheet with id=AT3, first strand: chain 'EB' and resid 185 through 186 Processing sheet with id=AT4, first strand: chain 'FB' and resid 140 through 141 removed outlier: 6.474A pdb=" N LEUFB 140 " --> pdb=" O SERFB 264 " (cutoff:3.500A) removed outlier: 8.523A pdb=" N ILEFB 204 " --> pdb=" O TYRFB 169 " (cutoff:3.500A) removed outlier: 6.613A pdb=" N VALFB 171 " --> pdb=" O ILEFB 204 " (cutoff:3.500A) Processing sheet with id=AT5, first strand: chain 'FB' and resid 185 through 186 Processing sheet with id=AT6, first strand: chain 'GB' and resid 140 through 141 removed outlier: 6.474A pdb=" N LEUGB 140 " --> pdb=" O SERGB 264 " (cutoff:3.500A) removed outlier: 8.523A pdb=" N ILEGB 204 " --> pdb=" O TYRGB 169 " (cutoff:3.500A) removed outlier: 6.613A pdb=" N VALGB 171 " --> pdb=" O ILEGB 204 " (cutoff:3.500A) Processing sheet with id=AT7, first strand: chain 'GB' and resid 185 through 186 Processing sheet with id=AT8, first strand: chain 'HB' and resid 140 through 141 removed outlier: 6.474A pdb=" N LEUHB 140 " --> pdb=" O SERHB 264 " (cutoff:3.500A) removed outlier: 8.523A pdb=" N ILEHB 204 " --> pdb=" O TYRHB 169 " (cutoff:3.500A) removed outlier: 6.613A pdb=" N VALHB 171 " --> pdb=" O ILEHB 204 " (cutoff:3.500A) Processing sheet with id=AT9, first strand: chain 'HB' and resid 185 through 186 5640 hydrogen bonds defined for protein. 15120 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: 68.94 Time building geometry restraints manager: 36.71 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.21 - 1.33: 35690 1.33 - 1.45: 19027 1.45 - 1.57: 69543 1.57 - 1.69: 0 1.69 - 1.81: 180 Bond restraints: 124440 Sorted by residual: bond pdb=" N VAL N 199 " pdb=" CA VAL N 199 " ideal model delta sigma weight residual 1.456 1.493 -0.038 1.15e-02 7.56e+03 1.06e+01 bond pdb=" N VAL I 199 " pdb=" CA VAL I 199 " ideal model delta sigma weight residual 1.456 1.493 -0.038 1.15e-02 7.56e+03 1.06e+01 bond pdb=" N VALZA 199 " pdb=" CA VALZA 199 " ideal model delta sigma weight residual 1.456 1.493 -0.037 1.15e-02 7.56e+03 1.06e+01 bond pdb=" N VAL L 199 " pdb=" CA VAL L 199 " ideal model delta sigma weight residual 1.456 1.493 -0.037 1.15e-02 7.56e+03 1.06e+01 bond pdb=" N VALTA 199 " pdb=" CA VALTA 199 " ideal model delta sigma weight residual 1.456 1.493 -0.037 1.15e-02 7.56e+03 1.06e+01 ... (remaining 124435 not shown) Histogram of bond angle deviations from ideal: 101.06 - 107.71: 6110 107.71 - 114.36: 70478 114.36 - 121.01: 57260 121.01 - 127.66: 34791 127.66 - 134.31: 1041 Bond angle restraints: 169680 Sorted by residual: angle pdb=" C HISGB 30 " pdb=" N ILEGB 31 " pdb=" CA ILEGB 31 " ideal model delta sigma weight residual 122.37 115.93 6.44 1.29e+00 6.01e-01 2.49e+01 angle pdb=" C HISYA 30 " pdb=" N ILEYA 31 " pdb=" CA ILEYA 31 " ideal model delta sigma weight residual 122.37 115.94 6.43 1.29e+00 6.01e-01 2.49e+01 angle pdb=" C HIS K 30 " pdb=" N ILE K 31 " pdb=" CA ILE K 31 " ideal model delta sigma weight residual 122.37 115.94 6.43 1.29e+00 6.01e-01 2.49e+01 angle pdb=" C HISXA 30 " pdb=" N ILEXA 31 " pdb=" CA ILEXA 31 " ideal model delta sigma weight residual 122.37 115.94 6.43 1.29e+00 6.01e-01 2.49e+01 angle pdb=" C HISIA 30 " pdb=" N ILEIA 31 " pdb=" CA ILEIA 31 " ideal model delta sigma weight residual 122.37 115.95 6.42 1.29e+00 6.01e-01 2.48e+01 ... (remaining 169675 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.20: 68640 17.20 - 34.40: 4702 34.40 - 51.61: 1187 51.61 - 68.81: 351 68.81 - 86.01: 180 Dihedral angle restraints: 75060 sinusoidal: 28980 harmonic: 46080 Sorted by residual: dihedral pdb=" CA LEU Q 250 " pdb=" C LEU Q 250 " pdb=" N THR Q 251 " pdb=" CA THR Q 251 " ideal model delta harmonic sigma weight residual 180.00 160.11 19.89 0 5.00e+00 4.00e-02 1.58e+01 dihedral pdb=" CA LEUKA 250 " pdb=" C LEUKA 250 " pdb=" N THRKA 251 " pdb=" CA THRKA 251 " ideal model delta harmonic sigma weight residual 180.00 160.11 19.89 0 5.00e+00 4.00e-02 1.58e+01 dihedral pdb=" CA LEUOA 250 " pdb=" C LEUOA 250 " pdb=" N THROA 251 " pdb=" CA THROA 251 " ideal model delta harmonic sigma weight residual 180.00 160.12 19.88 0 5.00e+00 4.00e-02 1.58e+01 ... (remaining 75057 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.046: 13079 0.046 - 0.092: 4456 0.092 - 0.138: 1571 0.138 - 0.183: 574 0.183 - 0.229: 120 Chirality restraints: 19800 Sorted by residual: chirality pdb=" CA VALWA 214 " pdb=" N VALWA 214 " pdb=" C VALWA 214 " pdb=" CB VALWA 214 " both_signs ideal model delta sigma weight residual False 2.44 2.67 -0.23 2.00e-01 2.50e+01 1.31e+00 chirality pdb=" CA VAL G 214 " pdb=" N VAL G 214 " pdb=" C VAL G 214 " pdb=" CB VAL G 214 " both_signs ideal model delta sigma weight residual False 2.44 2.67 -0.23 2.00e-01 2.50e+01 1.31e+00 chirality pdb=" CA VALNA 214 " pdb=" N VALNA 214 " pdb=" C VALNA 214 " pdb=" CB VALNA 214 " both_signs ideal model delta sigma weight residual False 2.44 2.67 -0.23 2.00e-01 2.50e+01 1.30e+00 ... (remaining 19797 not shown) Planarity restraints: 22200 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CA THR Y 26 " -0.012 2.00e-02 2.50e+03 2.45e-02 6.00e+00 pdb=" C THR Y 26 " 0.042 2.00e-02 2.50e+03 pdb=" O THR Y 26 " -0.016 2.00e-02 2.50e+03 pdb=" N PHE Y 27 " -0.014 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA THRWA 26 " -0.012 2.00e-02 2.50e+03 2.44e-02 5.97e+00 pdb=" C THRWA 26 " 0.042 2.00e-02 2.50e+03 pdb=" O THRWA 26 " -0.016 2.00e-02 2.50e+03 pdb=" N PHEWA 27 " -0.014 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA THRMA 26 " 0.012 2.00e-02 2.50e+03 2.44e-02 5.97e+00 pdb=" C THRMA 26 " -0.042 2.00e-02 2.50e+03 pdb=" O THRMA 26 " 0.016 2.00e-02 2.50e+03 pdb=" N PHEMA 27 " 0.014 2.00e-02 2.50e+03 ... (remaining 22197 not shown) Histogram of nonbonded interaction distances: 2.46 - 2.95: 51600 2.95 - 3.43: 120295 3.43 - 3.92: 218311 3.92 - 4.41: 246583 4.41 - 4.90: 396132 Nonbonded interactions: 1032921 Sorted by model distance: nonbonded pdb=" O PROBA 45 " pdb=" NH1 ARGDB 70 " model vdw 2.458 2.520 nonbonded pdb=" NH1 ARG A 70 " pdb=" O PROFB 45 " model vdw 2.458 2.520 nonbonded pdb=" NH1 ARG F 70 " pdb=" O PROQA 45 " model vdw 2.458 2.520 nonbonded pdb=" O PRODA 45 " pdb=" NH1 ARGUA 70 " model vdw 2.458 2.520 nonbonded pdb=" O PRO R 45 " pdb=" NH1 ARG U 70 " model vdw 2.458 2.520 ... (remaining 1032916 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 'A' selection = chain 'AA' selection = chain 'AB' selection = chain 'B' selection = chain 'BA' selection = chain 'BB' selection = chain 'C' selection = chain 'CA' selection = chain 'CB' selection = chain 'D' selection = chain 'DA' selection = chain 'DB' selection = chain 'E' selection = chain 'EA' selection = chain 'EB' selection = chain 'F' selection = chain 'FA' selection = chain 'FB' selection = chain 'G' selection = chain 'GA' selection = chain 'GB' selection = chain 'H' selection = chain 'HA' selection = chain 'HB' selection = chain 'I' selection = chain 'IA' selection = chain 'J' selection = chain 'JA' selection = chain 'K' selection = chain 'KA' selection = chain 'L' selection = chain 'LA' selection = chain 'M' selection = chain 'MA' selection = chain 'N' selection = chain 'NA' selection = chain 'O' selection = chain 'OA' selection = chain 'P' selection = chain 'PA' selection = chain 'Q' selection = chain 'QA' selection = chain 'R' selection = chain 'RA' selection = chain 'S' selection = chain 'SA' selection = chain 'T' selection = chain 'TA' selection = chain 'U' selection = chain 'UA' selection = chain 'V' selection = chain 'VA' selection = chain 'W' selection = chain 'WA' selection = chain 'X' selection = chain 'XA' selection = chain 'Y' selection = chain 'YA' selection = chain 'Z' selection = chain 'ZA' } 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: 2.010 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: 0.100 Extract box with map and model: 15.800 Check model and map are aligned: 1.320 Set scattering table: 0.810 Process input model: 257.580 Find NCS groups from input model: 6.680 Set up NCS constraints: 1.580 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:10.490 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 296.390 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8293 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 : 0.007 0.040 124440 Z= 0.468 Angle : 1.083 9.299 169680 Z= 0.680 Chirality : 0.057 0.229 19800 Planarity : 0.006 0.043 22200 Dihedral : 14.061 86.009 45300 Min Nonbonded Distance : 2.458 Molprobity Statistics. All-atom Clashscore : 1.50 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.52 % Favored : 98.48 % Rotamer: Outliers : 0.92 % Allowed : 3.75 % Favored : 95.33 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.14 (0.07), residues: 15780 helix: -0.25 (0.06), residues: 5280 sheet: 0.69 (0.08), residues: 3600 loop : 0.25 (0.08), residues: 6900 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.006 0.002 TRPHB 101 HIS 0.006 0.002 HISSA 237 PHE 0.018 0.003 PHE N 120 TYR 0.010 0.002 TYRMA 178 ARG 0.012 0.001 ARGFA 34 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 31560 Ramachandran restraints generated. 15780 Oldfield, 0 Emsley, 15780 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 31560 Ramachandran restraints generated. 15780 Oldfield, 0 Emsley, 15780 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3874 residues out of total 13080 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 120 poor density : 3754 time to evaluate : 10.321 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: T 1 MET cc_start: 0.7355 (ptp) cc_final: 0.7130 (mtm) REVERT: DA 1 MET cc_start: 0.7192 (ptp) cc_final: 0.6981 (mtm) REVERT: FA 29 ARG cc_start: 0.8310 (tpt90) cc_final: 0.8099 (tpt-90) REVERT: OA 200 ASP cc_start: 0.6939 (p0) cc_final: 0.6598 (p0) REVERT: VA 29 ARG cc_start: 0.8439 (tpt90) cc_final: 0.8236 (tpt90) outliers start: 120 outliers final: 60 residues processed: 3824 average time/residue: 1.8398 time to fit residues: 9799.5848 Evaluate side-chains 2840 residues out of total 13080 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 60 poor density : 2780 time to evaluate : 10.302 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 58 VAL Chi-restraints excluded: chain B residue 58 VAL Chi-restraints excluded: chain C residue 58 VAL Chi-restraints excluded: chain D residue 58 VAL Chi-restraints excluded: chain E residue 58 VAL Chi-restraints excluded: chain F residue 58 VAL Chi-restraints excluded: chain F residue 200 ASP Chi-restraints excluded: chain G residue 58 VAL Chi-restraints excluded: chain H residue 58 VAL Chi-restraints excluded: chain I residue 58 VAL Chi-restraints excluded: chain J residue 58 VAL Chi-restraints excluded: chain K residue 58 VAL Chi-restraints excluded: chain K residue 200 ASP Chi-restraints excluded: chain L residue 58 VAL Chi-restraints excluded: chain M residue 58 VAL Chi-restraints excluded: chain N residue 58 VAL Chi-restraints excluded: chain O residue 58 VAL Chi-restraints excluded: chain P residue 58 VAL Chi-restraints excluded: chain Q residue 58 VAL Chi-restraints excluded: chain R residue 58 VAL Chi-restraints excluded: chain S residue 58 VAL Chi-restraints excluded: chain T residue 58 VAL Chi-restraints excluded: chain U residue 200 ASP Chi-restraints excluded: chain V residue 58 VAL Chi-restraints excluded: chain W residue 58 VAL Chi-restraints excluded: chain X residue 58 VAL Chi-restraints excluded: chain Y residue 58 VAL Chi-restraints excluded: chain Z residue 200 ASP Chi-restraints excluded: chain AA residue 58 VAL Chi-restraints excluded: chain BA residue 58 VAL Chi-restraints excluded: chain CA residue 58 VAL Chi-restraints excluded: chain DA residue 58 VAL Chi-restraints excluded: chain EA residue 58 VAL Chi-restraints excluded: chain FA residue 58 VAL Chi-restraints excluded: chain GA residue 58 VAL Chi-restraints excluded: chain HA residue 58 VAL Chi-restraints excluded: chain IA residue 58 VAL Chi-restraints excluded: chain JA residue 58 VAL Chi-restraints excluded: chain KA residue 58 VAL Chi-restraints excluded: chain LA residue 58 VAL Chi-restraints excluded: chain MA residue 58 VAL Chi-restraints excluded: chain NA residue 58 VAL Chi-restraints excluded: chain PA residue 58 VAL Chi-restraints excluded: chain QA residue 58 VAL Chi-restraints excluded: chain RA residue 58 VAL Chi-restraints excluded: chain SA residue 58 VAL Chi-restraints excluded: chain TA residue 58 VAL Chi-restraints excluded: chain UA residue 58 VAL Chi-restraints excluded: chain VA residue 58 VAL Chi-restraints excluded: chain WA residue 58 VAL Chi-restraints excluded: chain XA residue 58 VAL Chi-restraints excluded: chain ZA residue 58 VAL Chi-restraints excluded: chain AB residue 58 VAL Chi-restraints excluded: chain BB residue 58 VAL Chi-restraints excluded: chain CB residue 58 VAL Chi-restraints excluded: chain DB residue 58 VAL Chi-restraints excluded: chain EB residue 58 VAL Chi-restraints excluded: chain FB residue 58 VAL Chi-restraints excluded: chain GB residue 58 VAL Chi-restraints excluded: chain HB residue 58 VAL Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1560 random chunks: chunk 1317 optimal weight: 9.9990 chunk 1182 optimal weight: 10.0000 chunk 656 optimal weight: 5.9990 chunk 403 optimal weight: 9.9990 chunk 797 optimal weight: 3.9990 chunk 631 optimal weight: 0.1980 chunk 1222 optimal weight: 2.9990 chunk 473 optimal weight: 3.9990 chunk 743 optimal weight: 0.9980 chunk 910 optimal weight: 7.9990 chunk 1416 optimal weight: 10.0000 overall best weight: 2.4386 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 196 ASN B 196 ASN C 155 GLN D 155 GLN E 196 ASN F 196 ASN G 155 GLN G 196 ASN I 155 GLN J 155 GLN K 196 ASN L 155 GLN L 196 ASN N 155 GLN O 155 GLN P 196 ASN Q 155 GLN Q 196 ASN S 155 GLN T 196 ASN U 196 ASN V 3 ASN V 196 ASN X 155 GLN X 196 ASN Y 155 GLN Z 196 ASN AA 3 ASN AA 196 ASN CA 155 GLN CA 196 ASN DA 155 GLN EA 196 ASN FA 3 ASN FA 155 GLN FA 196 ASN HA 155 GLN IA 196 ASN JA 196 ASN KA 3 ASN KA 155 GLN KA 196 ASN LA 225 GLN MA 155 GLN NA 155 GLN NA 196 ASN OA 196 ASN PA 155 GLN PA 196 ASN SA 155 GLN SA 196 ASN TA 155 GLN TA 196 ASN UA 155 GLN UA 196 ASN WA 155 GLN XA 155 GLN XA 196 ASN YA 196 ASN ZA 155 GLN ZA 196 ASN CB 155 GLN CB 196 ASN DB 155 GLN DB 196 ASN EB 155 GLN EB 196 ASN GB 155 GLN GB 196 ASN GB 225 GLN HB 155 GLN HB 196 ASN Total number of N/Q/H flips: 72 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8368 moved from start: 0.1785 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.030 124440 Z= 0.209 Angle : 0.526 7.261 169680 Z= 0.278 Chirality : 0.041 0.136 19800 Planarity : 0.004 0.037 22200 Dihedral : 5.078 45.702 17524 Min Nonbonded Distance : 2.248 Molprobity Statistics. All-atom Clashscore : 4.57 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.05 % Favored : 98.95 % Rotamer: Outliers : 3.14 % Allowed : 11.41 % Favored : 85.44 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.67 (0.07), residues: 15780 helix: 1.61 (0.07), residues: 5340 sheet: 0.93 (0.08), residues: 3600 loop : 1.00 (0.08), residues: 6840 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.007 0.001 TRPWA 101 HIS 0.004 0.001 HISGB 237 PHE 0.014 0.002 PHEOA 120 TYR 0.007 0.001 TYRJA 189 ARG 0.005 0.000 ARGHB 192 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 31560 Ramachandran restraints generated. 15780 Oldfield, 0 Emsley, 15780 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 31560 Ramachandran restraints generated. 15780 Oldfield, 0 Emsley, 15780 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3306 residues out of total 13080 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 411 poor density : 2895 time to evaluate : 10.431 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 243 ARG cc_start: 0.7636 (mpp-170) cc_final: 0.7426 (mtt90) REVERT: D 63 ASN cc_start: 0.7718 (OUTLIER) cc_final: 0.7439 (t0) REVERT: E 194 HIS cc_start: 0.7545 (m170) cc_final: 0.7226 (m90) REVERT: F 29 ARG cc_start: 0.8442 (OUTLIER) cc_final: 0.8178 (tpt170) REVERT: G 63 ASN cc_start: 0.7672 (OUTLIER) cc_final: 0.7286 (t0) REVERT: K 29 ARG cc_start: 0.8446 (OUTLIER) cc_final: 0.8174 (tpt170) REVERT: K 155 GLN cc_start: 0.8192 (mt0) cc_final: 0.7919 (mt0) REVERT: L 63 ASN cc_start: 0.7741 (OUTLIER) cc_final: 0.7415 (t0) REVERT: N 63 ASN cc_start: 0.7795 (OUTLIER) cc_final: 0.7500 (t0) REVERT: T 29 ARG cc_start: 0.8430 (OUTLIER) cc_final: 0.8220 (tpm-80) REVERT: T 194 HIS cc_start: 0.7524 (m170) cc_final: 0.7221 (m90) REVERT: U 29 ARG cc_start: 0.8422 (OUTLIER) cc_final: 0.8213 (tpt170) REVERT: V 63 ASN cc_start: 0.7451 (OUTLIER) cc_final: 0.7115 (t0) REVERT: W 155 GLN cc_start: 0.8093 (mt0) cc_final: 0.7888 (mt0) REVERT: Z 29 ARG cc_start: 0.8436 (OUTLIER) cc_final: 0.8229 (tpt170) REVERT: AA 63 ASN cc_start: 0.7456 (OUTLIER) cc_final: 0.7166 (t0) REVERT: HA 155 GLN cc_start: 0.8323 (mt0) cc_final: 0.8104 (mt0) REVERT: IA 1 MET cc_start: 0.7415 (ptp) cc_final: 0.7090 (ptp) REVERT: MA 155 GLN cc_start: 0.8375 (mt0) cc_final: 0.8146 (mt0) REVERT: MA 192 ARG cc_start: 0.7883 (ttp-110) cc_final: 0.7640 (ttp-110) REVERT: NA 1 MET cc_start: 0.7404 (ptp) cc_final: 0.7056 (ptp) REVERT: OA 29 ARG cc_start: 0.8500 (OUTLIER) cc_final: 0.8079 (tpt170) REVERT: RA 155 GLN cc_start: 0.8265 (mt0) cc_final: 0.7855 (mt0) REVERT: TA 29 ARG cc_start: 0.8333 (OUTLIER) cc_final: 0.8104 (tpt170) REVERT: YA 29 ARG cc_start: 0.8523 (OUTLIER) cc_final: 0.8158 (tpt170) REVERT: AB 155 GLN cc_start: 0.8097 (mt0) cc_final: 0.7708 (mt0) REVERT: BB 155 GLN cc_start: 0.8236 (mt0) cc_final: 0.7788 (mt0) REVERT: DB 29 ARG cc_start: 0.8338 (OUTLIER) cc_final: 0.8094 (tpt170) outliers start: 411 outliers final: 151 residues processed: 3097 average time/residue: 1.9278 time to fit residues: 8406.7042 Evaluate side-chains 2937 residues out of total 13080 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 166 poor density : 2771 time to evaluate : 10.289 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 58 VAL Chi-restraints excluded: chain A residue 202 ASP Chi-restraints excluded: chain B residue 58 VAL Chi-restraints excluded: chain B residue 165 VAL Chi-restraints excluded: chain C residue 58 VAL Chi-restraints excluded: chain C residue 110 LYS Chi-restraints excluded: chain C residue 202 ASP Chi-restraints excluded: chain D residue 58 VAL Chi-restraints excluded: chain D residue 63 ASN Chi-restraints excluded: chain E residue 58 VAL Chi-restraints excluded: chain E residue 160 LEU Chi-restraints excluded: chain E residue 202 ASP Chi-restraints excluded: chain F residue 29 ARG Chi-restraints excluded: chain F residue 58 VAL Chi-restraints excluded: chain G residue 58 VAL Chi-restraints excluded: chain G residue 63 ASN Chi-restraints excluded: chain G residue 165 VAL Chi-restraints excluded: chain H residue 58 VAL Chi-restraints excluded: chain I residue 58 VAL Chi-restraints excluded: chain I residue 110 LYS Chi-restraints excluded: chain I residue 154 SER Chi-restraints excluded: chain J residue 31 ILE Chi-restraints excluded: chain J residue 58 VAL Chi-restraints excluded: chain J residue 165 VAL Chi-restraints excluded: chain J residue 239 THR Chi-restraints excluded: chain K residue 29 ARG Chi-restraints excluded: chain K residue 58 VAL Chi-restraints excluded: chain L residue 58 VAL Chi-restraints excluded: chain L residue 63 ASN Chi-restraints excluded: chain L residue 165 VAL Chi-restraints excluded: chain M residue 58 VAL Chi-restraints excluded: chain N residue 58 VAL Chi-restraints excluded: chain N residue 63 ASN Chi-restraints excluded: chain N residue 210 ASP Chi-restraints excluded: chain O residue 31 ILE Chi-restraints excluded: chain O residue 58 VAL Chi-restraints excluded: chain O residue 165 VAL Chi-restraints excluded: chain P residue 58 VAL Chi-restraints excluded: chain P residue 202 ASP Chi-restraints excluded: chain P residue 210 ASP Chi-restraints excluded: chain Q residue 58 VAL Chi-restraints excluded: chain Q residue 165 VAL Chi-restraints excluded: chain R residue 58 VAL Chi-restraints excluded: chain R residue 202 ASP Chi-restraints excluded: chain S residue 58 VAL Chi-restraints excluded: chain T residue 29 ARG Chi-restraints excluded: chain T residue 58 VAL Chi-restraints excluded: chain T residue 160 LEU Chi-restraints excluded: chain T residue 202 ASP Chi-restraints excluded: chain U residue 29 ARG Chi-restraints excluded: chain U residue 202 ASP Chi-restraints excluded: chain U residue 210 ASP Chi-restraints excluded: chain V residue 31 ILE Chi-restraints excluded: chain V residue 58 VAL Chi-restraints excluded: chain V residue 63 ASN Chi-restraints excluded: chain V residue 160 LEU Chi-restraints excluded: chain W residue 58 VAL Chi-restraints excluded: chain W residue 110 LYS Chi-restraints excluded: chain W residue 202 ASP Chi-restraints excluded: chain X residue 58 VAL Chi-restraints excluded: chain X residue 165 VAL Chi-restraints excluded: chain Y residue 58 VAL Chi-restraints excluded: chain Y residue 165 VAL Chi-restraints excluded: chain Y residue 202 ASP Chi-restraints excluded: chain Y residue 239 THR Chi-restraints excluded: chain Z residue 29 ARG Chi-restraints excluded: chain Z residue 58 VAL Chi-restraints excluded: chain Z residue 202 ASP Chi-restraints excluded: chain Z residue 210 ASP Chi-restraints excluded: chain AA residue 31 ILE Chi-restraints excluded: chain AA residue 58 VAL Chi-restraints excluded: chain AA residue 63 ASN Chi-restraints excluded: chain AA residue 160 LEU Chi-restraints excluded: chain AA residue 165 VAL Chi-restraints excluded: chain BA residue 58 VAL Chi-restraints excluded: chain BA residue 110 LYS Chi-restraints excluded: chain BA residue 202 ASP Chi-restraints excluded: chain CA residue 58 VAL Chi-restraints excluded: chain CA residue 165 VAL Chi-restraints excluded: chain DA residue 58 VAL Chi-restraints excluded: chain DA residue 165 VAL Chi-restraints excluded: chain DA residue 202 ASP Chi-restraints excluded: chain DA residue 239 THR Chi-restraints excluded: chain EA residue 58 VAL Chi-restraints excluded: chain EA residue 160 LEU Chi-restraints excluded: chain EA residue 165 VAL Chi-restraints excluded: chain EA residue 202 ASP Chi-restraints excluded: chain FA residue 58 VAL Chi-restraints excluded: chain FA residue 210 ASP Chi-restraints excluded: chain GA residue 58 VAL Chi-restraints excluded: chain GA residue 63 ASN Chi-restraints excluded: chain GA residue 160 LEU Chi-restraints excluded: chain GA residue 185 SER Chi-restraints excluded: chain HA residue 58 VAL Chi-restraints excluded: chain HA residue 154 SER Chi-restraints excluded: chain HA residue 165 VAL Chi-restraints excluded: chain IA residue 31 ILE Chi-restraints excluded: chain IA residue 58 VAL Chi-restraints excluded: chain IA residue 165 VAL Chi-restraints excluded: chain IA residue 239 THR Chi-restraints excluded: chain JA residue 58 VAL Chi-restraints excluded: chain JA residue 160 LEU Chi-restraints excluded: chain JA residue 165 VAL Chi-restraints excluded: chain JA residue 202 ASP Chi-restraints excluded: chain JA residue 210 ASP Chi-restraints excluded: chain KA residue 58 VAL Chi-restraints excluded: chain KA residue 210 ASP Chi-restraints excluded: chain LA residue 58 VAL Chi-restraints excluded: chain LA residue 63 ASN Chi-restraints excluded: chain LA residue 160 LEU Chi-restraints excluded: chain LA residue 185 SER Chi-restraints excluded: chain MA residue 58 VAL Chi-restraints excluded: chain MA residue 154 SER Chi-restraints excluded: chain NA residue 31 ILE Chi-restraints excluded: chain NA residue 58 VAL Chi-restraints excluded: chain NA residue 165 VAL Chi-restraints excluded: chain NA residue 239 THR Chi-restraints excluded: chain OA residue 29 ARG Chi-restraints excluded: chain OA residue 58 VAL Chi-restraints excluded: chain OA residue 110 LYS Chi-restraints excluded: chain OA residue 202 ASP Chi-restraints excluded: chain PA residue 31 ILE Chi-restraints excluded: chain PA residue 58 VAL Chi-restraints excluded: chain PA residue 165 VAL Chi-restraints excluded: chain QA residue 58 VAL Chi-restraints excluded: chain RA residue 58 VAL Chi-restraints excluded: chain RA residue 165 VAL Chi-restraints excluded: chain SA residue 58 VAL Chi-restraints excluded: chain SA residue 165 VAL Chi-restraints excluded: chain TA residue 29 ARG Chi-restraints excluded: chain TA residue 202 ASP Chi-restraints excluded: chain UA residue 58 VAL Chi-restraints excluded: chain VA residue 58 VAL Chi-restraints excluded: chain VA residue 110 LYS Chi-restraints excluded: chain VA residue 202 ASP Chi-restraints excluded: chain WA residue 31 ILE Chi-restraints excluded: chain WA residue 58 VAL Chi-restraints excluded: chain WA residue 165 VAL Chi-restraints excluded: chain XA residue 58 VAL Chi-restraints excluded: chain XA residue 165 VAL Chi-restraints excluded: chain YA residue 29 ARG Chi-restraints excluded: chain YA residue 58 VAL Chi-restraints excluded: chain YA residue 110 LYS Chi-restraints excluded: chain YA residue 202 ASP Chi-restraints excluded: chain ZA residue 31 ILE Chi-restraints excluded: chain ZA residue 58 VAL Chi-restraints excluded: chain ZA residue 63 ASN Chi-restraints excluded: chain ZA residue 165 VAL Chi-restraints excluded: chain AB residue 58 VAL Chi-restraints excluded: chain AB residue 63 ASN Chi-restraints excluded: chain BB residue 58 VAL Chi-restraints excluded: chain BB residue 63 ASN Chi-restraints excluded: chain CB residue 58 VAL Chi-restraints excluded: chain CB residue 165 VAL Chi-restraints excluded: chain DB residue 29 ARG Chi-restraints excluded: chain DB residue 202 ASP Chi-restraints excluded: chain EB residue 58 VAL Chi-restraints excluded: chain EB residue 160 LEU Chi-restraints excluded: chain FB residue 58 VAL Chi-restraints excluded: chain FB residue 110 LYS Chi-restraints excluded: chain FB residue 202 ASP Chi-restraints excluded: chain GB residue 58 VAL Chi-restraints excluded: chain GB residue 165 VAL Chi-restraints excluded: chain HB residue 58 VAL Chi-restraints excluded: chain HB residue 63 ASN Chi-restraints excluded: chain HB residue 165 VAL Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1560 random chunks: chunk 787 optimal weight: 9.9990 chunk 439 optimal weight: 9.9990 chunk 1179 optimal weight: 8.9990 chunk 964 optimal weight: 8.9990 chunk 390 optimal weight: 6.9990 chunk 1419 optimal weight: 5.9990 chunk 1533 optimal weight: 10.0000 chunk 1263 optimal weight: 6.9990 chunk 1407 optimal weight: 6.9990 chunk 483 optimal weight: 6.9990 chunk 1138 optimal weight: 7.9990 overall best weight: 6.7990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 196 ASN B 155 GLN C 155 GLN E 196 ASN F 155 GLN F 196 ASN G 155 GLN J 155 GLN K 196 ASN L 155 GLN P 196 ASN Q 155 GLN T 196 ASN U 196 ASN W 196 ASN Z 196 ASN AA 196 ASN BA 155 GLN EA 196 ASN FA 3 ASN FA 155 GLN GA 187 HIS IA 196 ASN JA 196 ASN KA 3 ASN KA 155 GLN LA 187 HIS NA 155 GLN NA 196 ASN OA 196 ASN PA 155 GLN QA 155 GLN SA 196 ASN UA 155 GLN XA 155 GLN XA 196 ASN YA 196 ASN ZA 155 GLN CB 196 ASN CB 225 GLN DB 196 ASN EB 155 GLN FB 196 ASN GB 196 ASN HB 155 GLN Total number of N/Q/H flips: 45 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8446 moved from start: 0.2212 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.070 124440 Z= 0.475 Angle : 0.659 6.226 169680 Z= 0.352 Chirality : 0.046 0.209 19800 Planarity : 0.006 0.045 22200 Dihedral : 5.610 53.297 17514 Min Nonbonded Distance : 2.063 Molprobity Statistics. All-atom Clashscore : 5.35 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.08 % Favored : 97.92 % Rotamer: Outliers : 3.88 % Allowed : 12.03 % Favored : 84.10 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.51 (0.07), residues: 15780 helix: 1.39 (0.07), residues: 5340 sheet: 0.93 (0.08), residues: 3600 loop : 0.92 (0.09), residues: 6840 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.002 TRPYA 101 HIS 0.005 0.001 HIS L 237 PHE 0.023 0.003 PHE O 252 TYR 0.013 0.002 TYR R 245 ARG 0.007 0.001 ARGXA 192 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 31560 Ramachandran restraints generated. 15780 Oldfield, 0 Emsley, 15780 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 31560 Ramachandran restraints generated. 15780 Oldfield, 0 Emsley, 15780 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3152 residues out of total 13080 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 507 poor density : 2645 time to evaluate : 10.243 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 102 GLU cc_start: 0.7710 (OUTLIER) cc_final: 0.7505 (tm-30) REVERT: A 105 LYS cc_start: 0.8786 (OUTLIER) cc_final: 0.8438 (mtpp) REVERT: E 194 HIS cc_start: 0.7660 (m170) cc_final: 0.7372 (m170) REVERT: F 29 ARG cc_start: 0.8515 (OUTLIER) cc_final: 0.8266 (tpt170) REVERT: F 102 GLU cc_start: 0.7656 (OUTLIER) cc_final: 0.7439 (tm-30) REVERT: F 105 LYS cc_start: 0.8806 (OUTLIER) cc_final: 0.8370 (mtpp) REVERT: G 29 ARG cc_start: 0.8580 (OUTLIER) cc_final: 0.8178 (tpm-80) REVERT: J 194 HIS cc_start: 0.7626 (m170) cc_final: 0.7304 (m170) REVERT: K 29 ARG cc_start: 0.8509 (OUTLIER) cc_final: 0.8250 (tpt170) REVERT: L 29 ARG cc_start: 0.8583 (OUTLIER) cc_final: 0.8178 (tpm-80) REVERT: L 105 LYS cc_start: 0.8747 (OUTLIER) cc_final: 0.8516 (mtpp) REVERT: O 194 HIS cc_start: 0.7634 (m170) cc_final: 0.7359 (m170) REVERT: P 105 LYS cc_start: 0.8776 (OUTLIER) cc_final: 0.8512 (mtpp) REVERT: Q 1 MET cc_start: 0.7590 (OUTLIER) cc_final: 0.7309 (ptp) REVERT: T 29 ARG cc_start: 0.8529 (OUTLIER) cc_final: 0.8286 (tpm-80) REVERT: T 194 HIS cc_start: 0.7623 (m170) cc_final: 0.7397 (m170) REVERT: W 196 ASN cc_start: 0.8699 (t0) cc_final: 0.8452 (t0) REVERT: X 29 ARG cc_start: 0.8525 (OUTLIER) cc_final: 0.7701 (tpm-80) REVERT: Z 29 ARG cc_start: 0.8547 (OUTLIER) cc_final: 0.8306 (tpt170) REVERT: DA 1 MET cc_start: 0.7530 (ptp) cc_final: 0.7165 (ptp) REVERT: DA 258 GLU cc_start: 0.8043 (OUTLIER) cc_final: 0.7062 (pp20) REVERT: FA 102 GLU cc_start: 0.7517 (OUTLIER) cc_final: 0.7127 (tm-30) REVERT: GA 105 LYS cc_start: 0.8882 (OUTLIER) cc_final: 0.8585 (mtpp) REVERT: IA 1 MET cc_start: 0.7591 (ptp) cc_final: 0.7283 (ptp) REVERT: JA 200 ASP cc_start: 0.7250 (OUTLIER) cc_final: 0.6735 (p0) REVERT: KA 102 GLU cc_start: 0.7509 (OUTLIER) cc_final: 0.7153 (tm-30) REVERT: LA 105 LYS cc_start: 0.8842 (OUTLIER) cc_final: 0.8540 (mtpp) REVERT: NA 1 MET cc_start: 0.7590 (ptp) cc_final: 0.7306 (ptp) REVERT: OA 29 ARG cc_start: 0.8570 (OUTLIER) cc_final: 0.8192 (tpt170) REVERT: OA 105 LYS cc_start: 0.8730 (OUTLIER) cc_final: 0.8529 (mtpp) REVERT: PA 102 GLU cc_start: 0.7752 (OUTLIER) cc_final: 0.7372 (tm-30) REVERT: TA 29 ARG cc_start: 0.8419 (OUTLIER) cc_final: 0.8191 (tpt170) REVERT: TA 102 GLU cc_start: 0.7598 (OUTLIER) cc_final: 0.7346 (tm-30) REVERT: TA 105 LYS cc_start: 0.8816 (OUTLIER) cc_final: 0.8411 (mtpp) REVERT: UA 54 ARG cc_start: 0.8034 (OUTLIER) cc_final: 0.7689 (mtt-85) REVERT: WA 204 ILE cc_start: 0.9211 (OUTLIER) cc_final: 0.9010 (mm) REVERT: XA 258 GLU cc_start: 0.8043 (OUTLIER) cc_final: 0.7116 (pp20) REVERT: YA 29 ARG cc_start: 0.8593 (OUTLIER) cc_final: 0.8270 (tpt170) REVERT: ZA 102 GLU cc_start: 0.7720 (OUTLIER) cc_final: 0.7347 (tm-30) REVERT: AB 155 GLN cc_start: 0.8161 (mt0) cc_final: 0.7891 (mt0) REVERT: DB 29 ARG cc_start: 0.8433 (OUTLIER) cc_final: 0.8200 (tpt170) REVERT: EB 54 ARG cc_start: 0.8017 (OUTLIER) cc_final: 0.7690 (mtt-85) outliers start: 507 outliers final: 243 residues processed: 2892 average time/residue: 1.8461 time to fit residues: 7434.4781 Evaluate side-chains 2837 residues out of total 13080 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 276 poor density : 2561 time to evaluate : 10.163 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 58 VAL Chi-restraints excluded: chain A residue 63 ASN Chi-restraints excluded: chain A residue 102 GLU Chi-restraints excluded: chain A residue 105 LYS Chi-restraints excluded: chain A residue 202 ASP Chi-restraints excluded: chain B residue 58 VAL Chi-restraints excluded: chain B residue 160 LEU Chi-restraints excluded: chain B residue 165 VAL Chi-restraints excluded: chain C residue 31 ILE Chi-restraints excluded: chain C residue 58 VAL Chi-restraints excluded: chain C residue 102 GLU Chi-restraints excluded: chain C residue 110 LYS Chi-restraints excluded: chain D residue 58 VAL Chi-restraints excluded: chain D residue 63 ASN Chi-restraints excluded: chain E residue 31 ILE Chi-restraints excluded: chain E residue 58 VAL Chi-restraints excluded: chain E residue 160 LEU Chi-restraints excluded: chain E residue 202 ASP Chi-restraints excluded: chain F residue 29 ARG Chi-restraints excluded: chain F residue 31 ILE Chi-restraints excluded: chain F residue 58 VAL Chi-restraints excluded: chain F residue 62 THR Chi-restraints excluded: chain F residue 102 GLU Chi-restraints excluded: chain F residue 105 LYS Chi-restraints excluded: chain F residue 165 VAL Chi-restraints excluded: chain G residue 1 MET Chi-restraints excluded: chain G residue 29 ARG Chi-restraints excluded: chain G residue 31 ILE Chi-restraints excluded: chain G residue 58 VAL Chi-restraints excluded: chain G residue 165 VAL Chi-restraints excluded: chain H residue 31 ILE Chi-restraints excluded: chain H residue 58 VAL Chi-restraints excluded: chain H residue 102 GLU Chi-restraints excluded: chain H residue 165 VAL Chi-restraints excluded: chain H residue 202 ASP Chi-restraints excluded: chain I residue 31 ILE Chi-restraints excluded: chain I residue 58 VAL Chi-restraints excluded: chain I residue 63 ASN Chi-restraints excluded: chain I residue 110 LYS Chi-restraints excluded: chain I residue 154 SER Chi-restraints excluded: chain I residue 179 THR Chi-restraints excluded: chain I residue 210 ASP Chi-restraints excluded: chain J residue 31 ILE Chi-restraints excluded: chain J residue 58 VAL Chi-restraints excluded: chain J residue 99 SER Chi-restraints excluded: chain J residue 165 VAL Chi-restraints excluded: chain J residue 182 SER Chi-restraints excluded: chain J residue 210 ASP Chi-restraints excluded: chain J residue 239 THR Chi-restraints excluded: chain K residue 29 ARG Chi-restraints excluded: chain K residue 58 VAL Chi-restraints excluded: chain K residue 62 THR Chi-restraints excluded: chain K residue 165 VAL Chi-restraints excluded: chain K residue 202 ASP Chi-restraints excluded: chain L residue 1 MET Chi-restraints excluded: chain L residue 29 ARG Chi-restraints excluded: chain L residue 31 ILE Chi-restraints excluded: chain L residue 58 VAL Chi-restraints excluded: chain L residue 105 LYS Chi-restraints excluded: chain L residue 154 SER Chi-restraints excluded: chain L residue 165 VAL Chi-restraints excluded: chain M residue 58 VAL Chi-restraints excluded: chain M residue 102 GLU Chi-restraints excluded: chain M residue 165 VAL Chi-restraints excluded: chain M residue 202 ASP Chi-restraints excluded: chain N residue 58 VAL Chi-restraints excluded: chain N residue 63 ASN Chi-restraints excluded: chain N residue 105 LYS Chi-restraints excluded: chain N residue 179 THR Chi-restraints excluded: chain N residue 210 ASP Chi-restraints excluded: chain O residue 31 ILE Chi-restraints excluded: chain O residue 58 VAL Chi-restraints excluded: chain O residue 99 SER Chi-restraints excluded: chain O residue 165 VAL Chi-restraints excluded: chain O residue 182 SER Chi-restraints excluded: chain O residue 210 ASP Chi-restraints excluded: chain O residue 239 THR Chi-restraints excluded: chain P residue 58 VAL Chi-restraints excluded: chain P residue 63 ASN Chi-restraints excluded: chain P residue 105 LYS Chi-restraints excluded: chain P residue 210 ASP Chi-restraints excluded: chain Q residue 1 MET Chi-restraints excluded: chain Q residue 58 VAL Chi-restraints excluded: chain Q residue 160 LEU Chi-restraints excluded: chain Q residue 165 VAL Chi-restraints excluded: chain R residue 31 ILE Chi-restraints excluded: chain R residue 58 VAL Chi-restraints excluded: chain R residue 102 GLU Chi-restraints excluded: chain S residue 58 VAL Chi-restraints excluded: chain T residue 29 ARG Chi-restraints excluded: chain T residue 31 ILE Chi-restraints excluded: chain T residue 58 VAL Chi-restraints excluded: chain T residue 160 LEU Chi-restraints excluded: chain T residue 202 ASP Chi-restraints excluded: chain U residue 31 ILE Chi-restraints excluded: chain U residue 58 VAL Chi-restraints excluded: chain U residue 165 VAL Chi-restraints excluded: chain U residue 202 ASP Chi-restraints excluded: chain U residue 210 ASP Chi-restraints excluded: chain V residue 58 VAL Chi-restraints excluded: chain V residue 160 LEU Chi-restraints excluded: chain V residue 165 VAL Chi-restraints excluded: chain W residue 31 ILE Chi-restraints excluded: chain W residue 58 VAL Chi-restraints excluded: chain W residue 102 GLU Chi-restraints excluded: chain W residue 110 LYS Chi-restraints excluded: chain W residue 154 SER Chi-restraints excluded: chain W residue 165 VAL Chi-restraints excluded: chain X residue 29 ARG Chi-restraints excluded: chain X residue 58 VAL Chi-restraints excluded: chain X residue 114 VAL Chi-restraints excluded: chain X residue 165 VAL Chi-restraints excluded: chain Y residue 31 ILE Chi-restraints excluded: chain Y residue 58 VAL Chi-restraints excluded: chain Y residue 63 ASN Chi-restraints excluded: chain Y residue 160 LEU Chi-restraints excluded: chain Y residue 165 VAL Chi-restraints excluded: chain Y residue 202 ASP Chi-restraints excluded: chain Y residue 210 ASP Chi-restraints excluded: chain Y residue 239 THR Chi-restraints excluded: chain Y residue 243 ARG Chi-restraints excluded: chain Z residue 29 ARG Chi-restraints excluded: chain Z residue 58 VAL Chi-restraints excluded: chain Z residue 63 ASN Chi-restraints excluded: chain Z residue 165 VAL Chi-restraints excluded: chain Z residue 202 ASP Chi-restraints excluded: chain Z residue 210 ASP Chi-restraints excluded: chain AA residue 58 VAL Chi-restraints excluded: chain AA residue 165 VAL Chi-restraints excluded: chain BA residue 31 ILE Chi-restraints excluded: chain BA residue 58 VAL Chi-restraints excluded: chain BA residue 102 GLU Chi-restraints excluded: chain BA residue 110 LYS Chi-restraints excluded: chain BA residue 154 SER Chi-restraints excluded: chain BA residue 165 VAL Chi-restraints excluded: chain CA residue 58 VAL Chi-restraints excluded: chain CA residue 114 VAL Chi-restraints excluded: chain CA residue 165 VAL Chi-restraints excluded: chain DA residue 31 ILE Chi-restraints excluded: chain DA residue 58 VAL Chi-restraints excluded: chain DA residue 63 ASN Chi-restraints excluded: chain DA residue 165 VAL Chi-restraints excluded: chain DA residue 202 ASP Chi-restraints excluded: chain DA residue 210 ASP Chi-restraints excluded: chain DA residue 239 THR Chi-restraints excluded: chain DA residue 243 ARG Chi-restraints excluded: chain DA residue 258 GLU Chi-restraints excluded: chain EA residue 58 VAL Chi-restraints excluded: chain EA residue 160 LEU Chi-restraints excluded: chain EA residue 165 VAL Chi-restraints excluded: chain FA residue 31 ILE Chi-restraints excluded: chain FA residue 58 VAL Chi-restraints excluded: chain FA residue 102 GLU Chi-restraints excluded: chain FA residue 154 SER Chi-restraints excluded: chain GA residue 31 ILE Chi-restraints excluded: chain GA residue 58 VAL Chi-restraints excluded: chain GA residue 102 GLU Chi-restraints excluded: chain GA residue 105 LYS Chi-restraints excluded: chain GA residue 160 LEU Chi-restraints excluded: chain GA residue 185 SER Chi-restraints excluded: chain HA residue 58 VAL Chi-restraints excluded: chain HA residue 105 LYS Chi-restraints excluded: chain HA residue 154 SER Chi-restraints excluded: chain HA residue 165 VAL Chi-restraints excluded: chain IA residue 31 ILE Chi-restraints excluded: chain IA residue 58 VAL Chi-restraints excluded: chain IA residue 165 VAL Chi-restraints excluded: chain JA residue 31 ILE Chi-restraints excluded: chain JA residue 58 VAL Chi-restraints excluded: chain JA residue 160 LEU Chi-restraints excluded: chain JA residue 165 VAL Chi-restraints excluded: chain JA residue 200 ASP Chi-restraints excluded: chain JA residue 210 ASP Chi-restraints excluded: chain KA residue 31 ILE Chi-restraints excluded: chain KA residue 58 VAL Chi-restraints excluded: chain KA residue 102 GLU Chi-restraints excluded: chain KA residue 154 SER Chi-restraints excluded: chain KA residue 210 ASP Chi-restraints excluded: chain LA residue 31 ILE Chi-restraints excluded: chain LA residue 58 VAL Chi-restraints excluded: chain LA residue 99 SER Chi-restraints excluded: chain LA residue 102 GLU Chi-restraints excluded: chain LA residue 105 LYS Chi-restraints excluded: chain LA residue 160 LEU Chi-restraints excluded: chain MA residue 58 VAL Chi-restraints excluded: chain MA residue 63 ASN Chi-restraints excluded: chain MA residue 154 SER Chi-restraints excluded: chain NA residue 31 ILE Chi-restraints excluded: chain NA residue 58 VAL Chi-restraints excluded: chain NA residue 165 VAL Chi-restraints excluded: chain NA residue 239 THR Chi-restraints excluded: chain OA residue 29 ARG Chi-restraints excluded: chain OA residue 58 VAL Chi-restraints excluded: chain OA residue 105 LYS Chi-restraints excluded: chain OA residue 110 LYS Chi-restraints excluded: chain OA residue 202 ASP Chi-restraints excluded: chain OA residue 210 ASP Chi-restraints excluded: chain OA residue 215 LEU Chi-restraints excluded: chain PA residue 58 VAL Chi-restraints excluded: chain PA residue 102 GLU Chi-restraints excluded: chain PA residue 154 SER Chi-restraints excluded: chain PA residue 165 VAL Chi-restraints excluded: chain QA residue 31 ILE Chi-restraints excluded: chain QA residue 58 VAL Chi-restraints excluded: chain QA residue 102 GLU Chi-restraints excluded: chain QA residue 165 VAL Chi-restraints excluded: chain QA residue 202 ASP Chi-restraints excluded: chain RA residue 31 ILE Chi-restraints excluded: chain RA residue 58 VAL Chi-restraints excluded: chain RA residue 63 ASN Chi-restraints excluded: chain RA residue 165 VAL Chi-restraints excluded: chain SA residue 31 ILE Chi-restraints excluded: chain SA residue 58 VAL Chi-restraints excluded: chain SA residue 63 ASN Chi-restraints excluded: chain SA residue 165 VAL Chi-restraints excluded: chain TA residue 29 ARG Chi-restraints excluded: chain TA residue 63 ASN Chi-restraints excluded: chain TA residue 102 GLU Chi-restraints excluded: chain TA residue 105 LYS Chi-restraints excluded: chain TA residue 165 VAL Chi-restraints excluded: chain UA residue 31 ILE Chi-restraints excluded: chain UA residue 54 ARG Chi-restraints excluded: chain UA residue 58 VAL Chi-restraints excluded: chain VA residue 31 ILE Chi-restraints excluded: chain VA residue 58 VAL Chi-restraints excluded: chain VA residue 102 GLU Chi-restraints excluded: chain VA residue 110 LYS Chi-restraints excluded: chain VA residue 165 VAL Chi-restraints excluded: chain VA residue 202 ASP Chi-restraints excluded: chain WA residue 31 ILE Chi-restraints excluded: chain WA residue 58 VAL Chi-restraints excluded: chain WA residue 165 VAL Chi-restraints excluded: chain WA residue 204 ILE Chi-restraints excluded: chain XA residue 58 VAL Chi-restraints excluded: chain XA residue 165 VAL Chi-restraints excluded: chain XA residue 258 GLU Chi-restraints excluded: chain YA residue 29 ARG Chi-restraints excluded: chain YA residue 58 VAL Chi-restraints excluded: chain YA residue 63 ASN Chi-restraints excluded: chain YA residue 110 LYS Chi-restraints excluded: chain YA residue 202 ASP Chi-restraints excluded: chain YA residue 210 ASP Chi-restraints excluded: chain YA residue 215 LEU Chi-restraints excluded: chain ZA residue 58 VAL Chi-restraints excluded: chain ZA residue 102 GLU Chi-restraints excluded: chain ZA residue 154 SER Chi-restraints excluded: chain ZA residue 165 VAL Chi-restraints excluded: chain AB residue 31 ILE Chi-restraints excluded: chain AB residue 58 VAL Chi-restraints excluded: chain AB residue 102 GLU Chi-restraints excluded: chain AB residue 165 VAL Chi-restraints excluded: chain BB residue 31 ILE Chi-restraints excluded: chain BB residue 58 VAL Chi-restraints excluded: chain BB residue 63 ASN Chi-restraints excluded: chain CB residue 31 ILE Chi-restraints excluded: chain CB residue 58 VAL Chi-restraints excluded: chain CB residue 63 ASN Chi-restraints excluded: chain CB residue 165 VAL Chi-restraints excluded: chain CB residue 210 ASP Chi-restraints excluded: chain DB residue 29 ARG Chi-restraints excluded: chain DB residue 63 ASN Chi-restraints excluded: chain DB residue 160 LEU Chi-restraints excluded: chain DB residue 165 VAL Chi-restraints excluded: chain EB residue 54 ARG Chi-restraints excluded: chain EB residue 58 VAL Chi-restraints excluded: chain FB residue 31 ILE Chi-restraints excluded: chain FB residue 58 VAL Chi-restraints excluded: chain FB residue 102 GLU Chi-restraints excluded: chain FB residue 110 LYS Chi-restraints excluded: chain FB residue 165 VAL Chi-restraints excluded: chain FB residue 202 ASP Chi-restraints excluded: chain GB residue 58 VAL Chi-restraints excluded: chain GB residue 63 ASN Chi-restraints excluded: chain GB residue 165 VAL Chi-restraints excluded: chain HB residue 58 VAL Chi-restraints excluded: chain HB residue 165 VAL Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1560 random chunks: chunk 1402 optimal weight: 3.9990 chunk 1067 optimal weight: 0.8980 chunk 736 optimal weight: 10.0000 chunk 157 optimal weight: 2.9990 chunk 677 optimal weight: 2.9990 chunk 952 optimal weight: 0.9980 chunk 1424 optimal weight: 9.9990 chunk 1507 optimal weight: 2.9990 chunk 744 optimal weight: 10.0000 chunk 1349 optimal weight: 5.9990 chunk 406 optimal weight: 9.9990 overall best weight: 2.1786 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 196 ASN C 155 GLN E 196 ASN F 196 ASN J 155 GLN K 155 GLN K 196 ASN L 155 GLN T 196 ASN U 196 ASN V 196 ASN W 155 GLN Y 225 GLN Z 196 ASN AA 196 ASN BA 155 GLN GA 225 GLN IA 196 ASN JA 196 ASN LA 225 GLN NA 155 GLN NA 196 ASN OA 196 ASN PA 155 GLN SA 196 ASN TA 196 ASN UA 155 GLN XA 155 GLN XA 196 ASN YA 196 ASN ZA 155 GLN CB 196 ASN DB 196 ASN EB 155 GLN FB 196 ASN GB 196 ASN HB 155 GLN Total number of N/Q/H flips: 37 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8393 moved from start: 0.2274 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.033 124440 Z= 0.193 Angle : 0.498 5.532 169680 Z= 0.265 Chirality : 0.040 0.166 19800 Planarity : 0.004 0.040 22200 Dihedral : 5.053 51.639 17514 Min Nonbonded Distance : 2.128 Molprobity Statistics. All-atom Clashscore : 4.94 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.67 % Favored : 98.33 % Rotamer: Outliers : 3.07 % Allowed : 13.56 % Favored : 83.37 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.80 (0.07), residues: 15780 helix: 1.80 (0.07), residues: 5400 sheet: 0.92 (0.08), residues: 3600 loop : 1.05 (0.09), residues: 6780 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRPCA 101 HIS 0.004 0.001 HISNA 237 PHE 0.012 0.001 PHEUA 120 TYR 0.008 0.001 TYR I 255 ARG 0.006 0.000 ARGDA 192 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 31560 Ramachandran restraints generated. 15780 Oldfield, 0 Emsley, 15780 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 31560 Ramachandran restraints generated. 15780 Oldfield, 0 Emsley, 15780 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3260 residues out of total 13080 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 402 poor density : 2858 time to evaluate : 9.155 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: E 194 HIS cc_start: 0.7587 (m170) cc_final: 0.7306 (m90) REVERT: F 29 ARG cc_start: 0.8461 (OUTLIER) cc_final: 0.8208 (tpt170) REVERT: K 29 ARG cc_start: 0.8449 (OUTLIER) cc_final: 0.8186 (tpt170) REVERT: Q 1 MET cc_start: 0.7550 (OUTLIER) cc_final: 0.7248 (ptp) REVERT: T 29 ARG cc_start: 0.8460 (OUTLIER) cc_final: 0.8235 (tpt90) REVERT: T 194 HIS cc_start: 0.7541 (m170) cc_final: 0.7261 (m90) REVERT: U 29 ARG cc_start: 0.8461 (OUTLIER) cc_final: 0.8231 (tpt170) REVERT: U 155 GLN cc_start: 0.8250 (mt0) cc_final: 0.8019 (mt0) REVERT: V 1 MET cc_start: 0.7492 (OUTLIER) cc_final: 0.7149 (ptp) REVERT: X 29 ARG cc_start: 0.8479 (OUTLIER) cc_final: 0.7702 (tpm-80) REVERT: Z 155 GLN cc_start: 0.8246 (mt0) cc_final: 0.7984 (mt0) REVERT: FA 1 MET cc_start: 0.7738 (OUTLIER) cc_final: 0.7201 (ptp) REVERT: FA 54 ARG cc_start: 0.7958 (OUTLIER) cc_final: 0.7693 (mtt-85) REVERT: IA 1 MET cc_start: 0.7561 (ptp) cc_final: 0.7274 (ptp) REVERT: IA 29 ARG cc_start: 0.8559 (OUTLIER) cc_final: 0.8177 (tpm-80) REVERT: IA 182 SER cc_start: 0.8467 (m) cc_final: 0.8264 (p) REVERT: KA 1 MET cc_start: 0.7718 (OUTLIER) cc_final: 0.7203 (ptp) REVERT: KA 54 ARG cc_start: 0.7933 (OUTLIER) cc_final: 0.7693 (mtt-85) REVERT: NA 1 MET cc_start: 0.7553 (ptp) cc_final: 0.7338 (ptp) REVERT: OA 29 ARG cc_start: 0.8506 (OUTLIER) cc_final: 0.8135 (tpt170) REVERT: TA 29 ARG cc_start: 0.8359 (OUTLIER) cc_final: 0.8105 (tpt170) REVERT: TA 102 GLU cc_start: 0.7547 (OUTLIER) cc_final: 0.7264 (tm-30) REVERT: UA 54 ARG cc_start: 0.7960 (OUTLIER) cc_final: 0.7682 (mtt-85) REVERT: YA 29 ARG cc_start: 0.8536 (OUTLIER) cc_final: 0.8184 (tpt170) REVERT: YA 155 GLN cc_start: 0.8256 (mt0) cc_final: 0.7890 (mt0) REVERT: AB 155 GLN cc_start: 0.8048 (mt0) cc_final: 0.7770 (mt0) REVERT: DB 29 ARG cc_start: 0.8379 (OUTLIER) cc_final: 0.8141 (tpt170) REVERT: EB 54 ARG cc_start: 0.7913 (OUTLIER) cc_final: 0.7649 (mtt-85) outliers start: 402 outliers final: 228 residues processed: 3043 average time/residue: 1.9017 time to fit residues: 8073.6569 Evaluate side-chains 2986 residues out of total 13080 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 247 poor density : 2739 time to evaluate : 10.135 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 58 VAL Chi-restraints excluded: chain A residue 62 THR Chi-restraints excluded: chain A residue 202 ASP Chi-restraints excluded: chain A residue 210 ASP Chi-restraints excluded: chain B residue 31 ILE Chi-restraints excluded: chain B residue 58 VAL Chi-restraints excluded: chain B residue 160 LEU Chi-restraints excluded: chain B residue 210 ASP Chi-restraints excluded: chain C residue 31 ILE Chi-restraints excluded: chain C residue 58 VAL Chi-restraints excluded: chain C residue 59 LYS Chi-restraints excluded: chain C residue 102 GLU Chi-restraints excluded: chain C residue 165 VAL Chi-restraints excluded: chain D residue 58 VAL Chi-restraints excluded: chain D residue 165 VAL Chi-restraints excluded: chain E residue 31 ILE Chi-restraints excluded: chain E residue 58 VAL Chi-restraints excluded: chain E residue 63 ASN Chi-restraints excluded: chain E residue 160 LEU Chi-restraints excluded: chain E residue 165 VAL Chi-restraints excluded: chain F residue 29 ARG Chi-restraints excluded: chain F residue 31 ILE Chi-restraints excluded: chain F residue 62 THR Chi-restraints excluded: chain F residue 165 VAL Chi-restraints excluded: chain F residue 202 ASP Chi-restraints excluded: chain F residue 210 ASP Chi-restraints excluded: chain G residue 31 ILE Chi-restraints excluded: chain G residue 58 VAL Chi-restraints excluded: chain H residue 31 ILE Chi-restraints excluded: chain H residue 58 VAL Chi-restraints excluded: chain H residue 110 LYS Chi-restraints excluded: chain H residue 202 ASP Chi-restraints excluded: chain I residue 58 VAL Chi-restraints excluded: chain I residue 110 LYS Chi-restraints excluded: chain I residue 154 SER Chi-restraints excluded: chain I residue 210 ASP Chi-restraints excluded: chain J residue 31 ILE Chi-restraints excluded: chain J residue 58 VAL Chi-restraints excluded: chain J residue 63 ASN Chi-restraints excluded: chain J residue 165 VAL Chi-restraints excluded: chain J residue 210 ASP Chi-restraints excluded: chain J residue 239 THR Chi-restraints excluded: chain K residue 29 ARG Chi-restraints excluded: chain K residue 62 THR Chi-restraints excluded: chain K residue 165 VAL Chi-restraints excluded: chain K residue 210 ASP Chi-restraints excluded: chain L residue 31 ILE Chi-restraints excluded: chain L residue 58 VAL Chi-restraints excluded: chain L residue 210 ASP Chi-restraints excluded: chain M residue 31 ILE Chi-restraints excluded: chain M residue 58 VAL Chi-restraints excluded: chain M residue 202 ASP Chi-restraints excluded: chain M residue 215 LEU Chi-restraints excluded: chain N residue 31 ILE Chi-restraints excluded: chain N residue 58 VAL Chi-restraints excluded: chain N residue 105 LYS Chi-restraints excluded: chain N residue 210 ASP Chi-restraints excluded: chain O residue 31 ILE Chi-restraints excluded: chain O residue 58 VAL Chi-restraints excluded: chain O residue 165 VAL Chi-restraints excluded: chain O residue 210 ASP Chi-restraints excluded: chain O residue 239 THR Chi-restraints excluded: chain P residue 58 VAL Chi-restraints excluded: chain P residue 202 ASP Chi-restraints excluded: chain Q residue 1 MET Chi-restraints excluded: chain Q residue 58 VAL Chi-restraints excluded: chain Q residue 160 LEU Chi-restraints excluded: chain Q residue 210 ASP Chi-restraints excluded: chain R residue 31 ILE Chi-restraints excluded: chain R residue 58 VAL Chi-restraints excluded: chain R residue 59 LYS Chi-restraints excluded: chain R residue 102 GLU Chi-restraints excluded: chain R residue 165 VAL Chi-restraints excluded: chain S residue 62 THR Chi-restraints excluded: chain S residue 63 ASN Chi-restraints excluded: chain S residue 160 LEU Chi-restraints excluded: chain S residue 210 ASP Chi-restraints excluded: chain T residue 29 ARG Chi-restraints excluded: chain T residue 58 VAL Chi-restraints excluded: chain T residue 160 LEU Chi-restraints excluded: chain T residue 239 THR Chi-restraints excluded: chain U residue 29 ARG Chi-restraints excluded: chain U residue 31 ILE Chi-restraints excluded: chain U residue 165 VAL Chi-restraints excluded: chain U residue 202 ASP Chi-restraints excluded: chain U residue 210 ASP Chi-restraints excluded: chain V residue 1 MET Chi-restraints excluded: chain V residue 58 VAL Chi-restraints excluded: chain V residue 160 LEU Chi-restraints excluded: chain W residue 31 ILE Chi-restraints excluded: chain W residue 58 VAL Chi-restraints excluded: chain W residue 102 GLU Chi-restraints excluded: chain X residue 1 MET Chi-restraints excluded: chain X residue 29 ARG Chi-restraints excluded: chain X residue 31 ILE Chi-restraints excluded: chain X residue 58 VAL Chi-restraints excluded: chain X residue 165 VAL Chi-restraints excluded: chain Y residue 58 VAL Chi-restraints excluded: chain Y residue 63 ASN Chi-restraints excluded: chain Y residue 160 LEU Chi-restraints excluded: chain Y residue 165 VAL Chi-restraints excluded: chain Y residue 202 ASP Chi-restraints excluded: chain Y residue 210 ASP Chi-restraints excluded: chain Y residue 239 THR Chi-restraints excluded: chain Z residue 31 ILE Chi-restraints excluded: chain Z residue 165 VAL Chi-restraints excluded: chain Z residue 210 ASP Chi-restraints excluded: chain AA residue 31 ILE Chi-restraints excluded: chain AA residue 58 VAL Chi-restraints excluded: chain AA residue 165 VAL Chi-restraints excluded: chain BA residue 31 ILE Chi-restraints excluded: chain BA residue 58 VAL Chi-restraints excluded: chain BA residue 102 GLU Chi-restraints excluded: chain BA residue 165 VAL Chi-restraints excluded: chain CA residue 31 ILE Chi-restraints excluded: chain CA residue 58 VAL Chi-restraints excluded: chain CA residue 165 VAL Chi-restraints excluded: chain DA residue 58 VAL Chi-restraints excluded: chain DA residue 165 VAL Chi-restraints excluded: chain DA residue 202 ASP Chi-restraints excluded: chain DA residue 210 ASP Chi-restraints excluded: chain DA residue 239 THR Chi-restraints excluded: chain EA residue 58 VAL Chi-restraints excluded: chain EA residue 160 LEU Chi-restraints excluded: chain EA residue 165 VAL Chi-restraints excluded: chain EA residue 202 ASP Chi-restraints excluded: chain FA residue 1 MET Chi-restraints excluded: chain FA residue 31 ILE Chi-restraints excluded: chain FA residue 54 ARG Chi-restraints excluded: chain FA residue 58 VAL Chi-restraints excluded: chain FA residue 154 SER Chi-restraints excluded: chain FA residue 210 ASP Chi-restraints excluded: chain GA residue 1 MET Chi-restraints excluded: chain GA residue 31 ILE Chi-restraints excluded: chain GA residue 58 VAL Chi-restraints excluded: chain GA residue 102 GLU Chi-restraints excluded: chain GA residue 110 LYS Chi-restraints excluded: chain GA residue 160 LEU Chi-restraints excluded: chain GA residue 185 SER Chi-restraints excluded: chain HA residue 154 SER Chi-restraints excluded: chain HA residue 165 VAL Chi-restraints excluded: chain IA residue 29 ARG Chi-restraints excluded: chain IA residue 31 ILE Chi-restraints excluded: chain IA residue 58 VAL Chi-restraints excluded: chain IA residue 63 ASN Chi-restraints excluded: chain IA residue 165 VAL Chi-restraints excluded: chain IA residue 210 ASP Chi-restraints excluded: chain IA residue 239 THR Chi-restraints excluded: chain JA residue 31 ILE Chi-restraints excluded: chain JA residue 58 VAL Chi-restraints excluded: chain JA residue 160 LEU Chi-restraints excluded: chain JA residue 165 VAL Chi-restraints excluded: chain JA residue 202 ASP Chi-restraints excluded: chain KA residue 1 MET Chi-restraints excluded: chain KA residue 31 ILE Chi-restraints excluded: chain KA residue 54 ARG Chi-restraints excluded: chain KA residue 58 VAL Chi-restraints excluded: chain KA residue 154 SER Chi-restraints excluded: chain KA residue 210 ASP Chi-restraints excluded: chain LA residue 1 MET Chi-restraints excluded: chain LA residue 31 ILE Chi-restraints excluded: chain LA residue 58 VAL Chi-restraints excluded: chain LA residue 63 ASN Chi-restraints excluded: chain LA residue 99 SER Chi-restraints excluded: chain LA residue 102 GLU Chi-restraints excluded: chain LA residue 110 LYS Chi-restraints excluded: chain LA residue 160 LEU Chi-restraints excluded: chain LA residue 185 SER Chi-restraints excluded: chain MA residue 154 SER Chi-restraints excluded: chain NA residue 31 ILE Chi-restraints excluded: chain NA residue 165 VAL Chi-restraints excluded: chain OA residue 29 ARG Chi-restraints excluded: chain OA residue 110 LYS Chi-restraints excluded: chain OA residue 210 ASP Chi-restraints excluded: chain OA residue 215 LEU Chi-restraints excluded: chain PA residue 58 VAL Chi-restraints excluded: chain PA residue 154 SER Chi-restraints excluded: chain QA residue 31 ILE Chi-restraints excluded: chain QA residue 58 VAL Chi-restraints excluded: chain QA residue 63 ASN Chi-restraints excluded: chain QA residue 102 GLU Chi-restraints excluded: chain QA residue 110 LYS Chi-restraints excluded: chain RA residue 31 ILE Chi-restraints excluded: chain RA residue 58 VAL Chi-restraints excluded: chain RA residue 165 VAL Chi-restraints excluded: chain SA residue 31 ILE Chi-restraints excluded: chain SA residue 58 VAL Chi-restraints excluded: chain SA residue 63 ASN Chi-restraints excluded: chain TA residue 29 ARG Chi-restraints excluded: chain TA residue 63 ASN Chi-restraints excluded: chain TA residue 102 GLU Chi-restraints excluded: chain TA residue 165 VAL Chi-restraints excluded: chain TA residue 210 ASP Chi-restraints excluded: chain UA residue 54 ARG Chi-restraints excluded: chain UA residue 58 VAL Chi-restraints excluded: chain UA residue 160 LEU Chi-restraints excluded: chain VA residue 31 ILE Chi-restraints excluded: chain VA residue 58 VAL Chi-restraints excluded: chain VA residue 110 LYS Chi-restraints excluded: chain WA residue 1 MET Chi-restraints excluded: chain WA residue 31 ILE Chi-restraints excluded: chain WA residue 58 VAL Chi-restraints excluded: chain WA residue 165 VAL Chi-restraints excluded: chain XA residue 58 VAL Chi-restraints excluded: chain XA residue 63 ASN Chi-restraints excluded: chain XA residue 165 VAL Chi-restraints excluded: chain YA residue 29 ARG Chi-restraints excluded: chain YA residue 58 VAL Chi-restraints excluded: chain YA residue 110 LYS Chi-restraints excluded: chain YA residue 202 ASP Chi-restraints excluded: chain YA residue 210 ASP Chi-restraints excluded: chain YA residue 215 LEU Chi-restraints excluded: chain ZA residue 58 VAL Chi-restraints excluded: chain ZA residue 154 SER Chi-restraints excluded: chain ZA residue 165 VAL Chi-restraints excluded: chain AB residue 31 ILE Chi-restraints excluded: chain AB residue 58 VAL Chi-restraints excluded: chain AB residue 102 GLU Chi-restraints excluded: chain AB residue 110 LYS Chi-restraints excluded: chain BB residue 31 ILE Chi-restraints excluded: chain BB residue 58 VAL Chi-restraints excluded: chain BB residue 62 THR Chi-restraints excluded: chain BB residue 165 VAL Chi-restraints excluded: chain CB residue 31 ILE Chi-restraints excluded: chain CB residue 58 VAL Chi-restraints excluded: chain CB residue 63 ASN Chi-restraints excluded: chain CB residue 165 VAL Chi-restraints excluded: chain CB residue 202 ASP Chi-restraints excluded: chain CB residue 210 ASP Chi-restraints excluded: chain DB residue 29 ARG Chi-restraints excluded: chain DB residue 63 ASN Chi-restraints excluded: chain DB residue 160 LEU Chi-restraints excluded: chain DB residue 165 VAL Chi-restraints excluded: chain DB residue 202 ASP Chi-restraints excluded: chain EB residue 54 ARG Chi-restraints excluded: chain EB residue 58 VAL Chi-restraints excluded: chain FB residue 31 ILE Chi-restraints excluded: chain FB residue 58 VAL Chi-restraints excluded: chain FB residue 102 GLU Chi-restraints excluded: chain FB residue 110 LYS Chi-restraints excluded: chain FB residue 202 ASP Chi-restraints excluded: chain GB residue 1 MET Chi-restraints excluded: chain GB residue 31 ILE Chi-restraints excluded: chain GB residue 58 VAL Chi-restraints excluded: chain GB residue 165 VAL Chi-restraints excluded: chain HB residue 58 VAL Chi-restraints excluded: chain HB residue 165 VAL Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1560 random chunks: chunk 1255 optimal weight: 6.9990 chunk 855 optimal weight: 10.0000 chunk 21 optimal weight: 2.9990 chunk 1122 optimal weight: 10.0000 chunk 622 optimal weight: 9.9990 chunk 1286 optimal weight: 10.0000 chunk 1042 optimal weight: 2.9990 chunk 1 optimal weight: 1.9990 chunk 769 optimal weight: 3.9990 chunk 1353 optimal weight: 3.9990 chunk 380 optimal weight: 10.0000 overall best weight: 3.1990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 196 ASN B 155 GLN C 155 GLN D 155 GLN F 155 GLN F 196 ASN G 155 GLN J 155 GLN J 196 ASN K 155 GLN K 196 ASN L 155 GLN O 155 GLN O 196 ASN P 196 ASN Q 155 GLN S 155 GLN U 196 ASN W 155 GLN X 155 GLN Y 155 GLN Y 196 ASN Z 196 ASN BA 155 GLN DA 155 GLN EA 196 ASN FA 155 GLN HA 155 GLN IA 196 ASN JA 196 ASN NA 155 GLN NA 196 ASN OA 196 ASN PA 155 GLN SA 196 ASN TA 155 GLN TA 196 ASN UA 155 GLN XA 155 GLN YA 196 ASN ZA 155 GLN CB 155 GLN CB 196 ASN DB 155 GLN DB 196 ASN EB 155 GLN FB 196 ASN GB 196 ASN GB 225 GLN HB 155 GLN HB 196 ASN Total number of N/Q/H flips: 51 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8410 moved from start: 0.2333 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.047 124440 Z= 0.253 Angle : 0.529 5.483 169680 Z= 0.281 Chirality : 0.041 0.165 19800 Planarity : 0.004 0.043 22200 Dihedral : 5.081 53.707 17508 Min Nonbonded Distance : 2.113 Molprobity Statistics. All-atom Clashscore : 5.43 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.88 % Favored : 98.12 % Rotamer: Outliers : 3.49 % Allowed : 13.92 % Favored : 82.58 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.79 (0.07), residues: 15780 helix: 1.78 (0.07), residues: 5400 sheet: 0.89 (0.08), residues: 3600 loop : 1.07 (0.09), residues: 6780 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.001 TRPCA 101 HIS 0.004 0.001 HISAA 237 PHE 0.014 0.002 PHE V 252 TYR 0.010 0.001 TYR N 255 ARG 0.007 0.000 ARGXA 192 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 31560 Ramachandran restraints generated. 15780 Oldfield, 0 Emsley, 15780 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 31560 Ramachandran restraints generated. 15780 Oldfield, 0 Emsley, 15780 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3208 residues out of total 13080 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 457 poor density : 2751 time to evaluate : 10.461 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 200 ASP cc_start: 0.7069 (p0) cc_final: 0.6749 (p0) REVERT: B 102 GLU cc_start: 0.7545 (OUTLIER) cc_final: 0.7212 (tm-30) REVERT: C 105 LYS cc_start: 0.8822 (OUTLIER) cc_final: 0.8563 (mtpp) REVERT: E 194 HIS cc_start: 0.7601 (m170) cc_final: 0.7330 (m90) REVERT: F 29 ARG cc_start: 0.8490 (OUTLIER) cc_final: 0.8237 (tpt170) REVERT: F 102 GLU cc_start: 0.7619 (OUTLIER) cc_final: 0.7413 (tm-30) REVERT: I 102 GLU cc_start: 0.7657 (OUTLIER) cc_final: 0.7264 (tm-30) REVERT: K 29 ARG cc_start: 0.8486 (OUTLIER) cc_final: 0.8227 (tpt170) REVERT: L 105 LYS cc_start: 0.8732 (OUTLIER) cc_final: 0.8513 (mtpp) REVERT: T 29 ARG cc_start: 0.8472 (OUTLIER) cc_final: 0.8223 (tpt170) REVERT: T 194 HIS cc_start: 0.7560 (m170) cc_final: 0.7287 (m90) REVERT: X 29 ARG cc_start: 0.8499 (OUTLIER) cc_final: 0.7693 (tpm-80) REVERT: DA 1 MET cc_start: 0.7472 (ptp) cc_final: 0.7136 (ptp) REVERT: FA 54 ARG cc_start: 0.7999 (OUTLIER) cc_final: 0.7736 (mtt-85) REVERT: GA 29 ARG cc_start: 0.8567 (OUTLIER) cc_final: 0.7995 (tpm-80) REVERT: GA 105 LYS cc_start: 0.8858 (OUTLIER) cc_final: 0.8595 (mtpp) REVERT: IA 1 MET cc_start: 0.7584 (ptp) cc_final: 0.7291 (ptp) REVERT: IA 29 ARG cc_start: 0.8577 (OUTLIER) cc_final: 0.8181 (tpm-80) REVERT: KA 54 ARG cc_start: 0.7960 (OUTLIER) cc_final: 0.7713 (mtt-85) REVERT: LA 105 LYS cc_start: 0.8831 (OUTLIER) cc_final: 0.8558 (mtpp) REVERT: NA 1 MET cc_start: 0.7588 (ptp) cc_final: 0.7349 (ptp) REVERT: OA 29 ARG cc_start: 0.8529 (OUTLIER) cc_final: 0.8191 (tpt170) REVERT: TA 29 ARG cc_start: 0.8381 (OUTLIER) cc_final: 0.8165 (tpt170) REVERT: TA 102 GLU cc_start: 0.7554 (OUTLIER) cc_final: 0.7242 (tm-30) REVERT: UA 54 ARG cc_start: 0.7996 (OUTLIER) cc_final: 0.7705 (mtt-85) REVERT: XA 258 GLU cc_start: 0.7919 (OUTLIER) cc_final: 0.6847 (pp20) REVERT: YA 29 ARG cc_start: 0.8558 (OUTLIER) cc_final: 0.8222 (tpt170) REVERT: AB 155 GLN cc_start: 0.8039 (mt0) cc_final: 0.7824 (mt0) REVERT: DB 29 ARG cc_start: 0.8391 (OUTLIER) cc_final: 0.8163 (tpt170) REVERT: EB 54 ARG cc_start: 0.7953 (OUTLIER) cc_final: 0.7680 (mtt-85) REVERT: HB 258 GLU cc_start: 0.7959 (OUTLIER) cc_final: 0.7040 (pp20) outliers start: 457 outliers final: 272 residues processed: 2943 average time/residue: 1.8780 time to fit residues: 7694.1671 Evaluate side-chains 3014 residues out of total 13080 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 296 poor density : 2718 time to evaluate : 10.299 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 58 VAL Chi-restraints excluded: chain A residue 62 THR Chi-restraints excluded: chain A residue 63 ASN Chi-restraints excluded: chain A residue 210 ASP Chi-restraints excluded: chain B residue 31 ILE Chi-restraints excluded: chain B residue 58 VAL Chi-restraints excluded: chain B residue 102 GLU Chi-restraints excluded: chain B residue 160 LEU Chi-restraints excluded: chain B residue 165 VAL Chi-restraints excluded: chain B residue 210 ASP Chi-restraints excluded: chain C residue 31 ILE Chi-restraints excluded: chain C residue 58 VAL Chi-restraints excluded: chain C residue 59 LYS Chi-restraints excluded: chain C residue 102 GLU Chi-restraints excluded: chain C residue 105 LYS Chi-restraints excluded: chain C residue 165 VAL Chi-restraints excluded: chain C residue 196 ASN Chi-restraints excluded: chain D residue 31 ILE Chi-restraints excluded: chain D residue 58 VAL Chi-restraints excluded: chain D residue 62 THR Chi-restraints excluded: chain D residue 63 ASN Chi-restraints excluded: chain D residue 165 VAL Chi-restraints excluded: chain E residue 31 ILE Chi-restraints excluded: chain E residue 58 VAL Chi-restraints excluded: chain E residue 63 ASN Chi-restraints excluded: chain E residue 160 LEU Chi-restraints excluded: chain E residue 165 VAL Chi-restraints excluded: chain F residue 29 ARG Chi-restraints excluded: chain F residue 31 ILE Chi-restraints excluded: chain F residue 62 THR Chi-restraints excluded: chain F residue 102 GLU Chi-restraints excluded: chain F residue 165 VAL Chi-restraints excluded: chain F residue 202 ASP Chi-restraints excluded: chain F residue 210 ASP Chi-restraints excluded: chain G residue 31 ILE Chi-restraints excluded: chain G residue 58 VAL Chi-restraints excluded: chain G residue 210 ASP Chi-restraints excluded: chain H residue 31 ILE Chi-restraints excluded: chain H residue 58 VAL Chi-restraints excluded: chain H residue 102 GLU Chi-restraints excluded: chain H residue 110 LYS Chi-restraints excluded: chain H residue 202 ASP Chi-restraints excluded: chain H residue 215 LEU Chi-restraints excluded: chain I residue 31 ILE Chi-restraints excluded: chain I residue 58 VAL Chi-restraints excluded: chain I residue 102 GLU Chi-restraints excluded: chain I residue 110 LYS Chi-restraints excluded: chain I residue 154 SER Chi-restraints excluded: chain I residue 210 ASP Chi-restraints excluded: chain J residue 31 ILE Chi-restraints excluded: chain J residue 58 VAL Chi-restraints excluded: chain J residue 165 VAL Chi-restraints excluded: chain J residue 210 ASP Chi-restraints excluded: chain J residue 239 THR Chi-restraints excluded: chain K residue 29 ARG Chi-restraints excluded: chain K residue 62 THR Chi-restraints excluded: chain K residue 165 VAL Chi-restraints excluded: chain K residue 202 ASP Chi-restraints excluded: chain K residue 210 ASP Chi-restraints excluded: chain L residue 31 ILE Chi-restraints excluded: chain L residue 58 VAL Chi-restraints excluded: chain L residue 105 LYS Chi-restraints excluded: chain L residue 210 ASP Chi-restraints excluded: chain M residue 31 ILE Chi-restraints excluded: chain M residue 58 VAL Chi-restraints excluded: chain M residue 102 GLU Chi-restraints excluded: chain M residue 183 GLU Chi-restraints excluded: chain M residue 202 ASP Chi-restraints excluded: chain M residue 215 LEU Chi-restraints excluded: chain N residue 31 ILE Chi-restraints excluded: chain N residue 58 VAL Chi-restraints excluded: chain N residue 105 LYS Chi-restraints excluded: chain N residue 210 ASP Chi-restraints excluded: chain O residue 20 GLU Chi-restraints excluded: chain O residue 31 ILE Chi-restraints excluded: chain O residue 58 VAL Chi-restraints excluded: chain O residue 99 SER Chi-restraints excluded: chain O residue 165 VAL Chi-restraints excluded: chain O residue 210 ASP Chi-restraints excluded: chain O residue 239 THR Chi-restraints excluded: chain P residue 1 MET Chi-restraints excluded: chain P residue 58 VAL Chi-restraints excluded: chain P residue 202 ASP Chi-restraints excluded: chain Q residue 58 VAL Chi-restraints excluded: chain Q residue 160 LEU Chi-restraints excluded: chain Q residue 165 VAL Chi-restraints excluded: chain Q residue 210 ASP Chi-restraints excluded: chain R residue 31 ILE Chi-restraints excluded: chain R residue 58 VAL Chi-restraints excluded: chain R residue 59 LYS Chi-restraints excluded: chain R residue 102 GLU Chi-restraints excluded: chain R residue 165 VAL Chi-restraints excluded: chain S residue 31 ILE Chi-restraints excluded: chain S residue 58 VAL Chi-restraints excluded: chain S residue 110 LYS Chi-restraints excluded: chain S residue 160 LEU Chi-restraints excluded: chain S residue 210 ASP Chi-restraints excluded: chain T residue 29 ARG Chi-restraints excluded: chain T residue 58 VAL Chi-restraints excluded: chain T residue 63 ASN Chi-restraints excluded: chain T residue 160 LEU Chi-restraints excluded: chain T residue 165 VAL Chi-restraints excluded: chain T residue 210 ASP Chi-restraints excluded: chain U residue 31 ILE Chi-restraints excluded: chain U residue 63 ASN Chi-restraints excluded: chain U residue 165 VAL Chi-restraints excluded: chain U residue 210 ASP Chi-restraints excluded: chain V residue 58 VAL Chi-restraints excluded: chain V residue 160 LEU Chi-restraints excluded: chain V residue 165 VAL Chi-restraints excluded: chain V residue 210 ASP Chi-restraints excluded: chain W residue 31 ILE Chi-restraints excluded: chain W residue 58 VAL Chi-restraints excluded: chain W residue 102 GLU Chi-restraints excluded: chain W residue 110 LYS Chi-restraints excluded: chain W residue 165 VAL Chi-restraints excluded: chain W residue 196 ASN Chi-restraints excluded: chain X residue 1 MET Chi-restraints excluded: chain X residue 29 ARG Chi-restraints excluded: chain X residue 31 ILE Chi-restraints excluded: chain X residue 58 VAL Chi-restraints excluded: chain X residue 63 ASN Chi-restraints excluded: chain X residue 165 VAL Chi-restraints excluded: chain Y residue 58 VAL Chi-restraints excluded: chain Y residue 63 ASN Chi-restraints excluded: chain Y residue 160 LEU Chi-restraints excluded: chain Y residue 165 VAL Chi-restraints excluded: chain Y residue 202 ASP Chi-restraints excluded: chain Y residue 210 ASP Chi-restraints excluded: chain Y residue 239 THR Chi-restraints excluded: chain Y residue 243 ARG Chi-restraints excluded: chain Z residue 31 ILE Chi-restraints excluded: chain Z residue 62 THR Chi-restraints excluded: chain Z residue 165 VAL Chi-restraints excluded: chain Z residue 202 ASP Chi-restraints excluded: chain Z residue 210 ASP Chi-restraints excluded: chain AA residue 31 ILE Chi-restraints excluded: chain AA residue 58 VAL Chi-restraints excluded: chain AA residue 165 VAL Chi-restraints excluded: chain BA residue 1 MET Chi-restraints excluded: chain BA residue 31 ILE Chi-restraints excluded: chain BA residue 58 VAL Chi-restraints excluded: chain BA residue 102 GLU Chi-restraints excluded: chain BA residue 165 VAL Chi-restraints excluded: chain BA residue 196 ASN Chi-restraints excluded: chain CA residue 1 MET Chi-restraints excluded: chain CA residue 31 ILE Chi-restraints excluded: chain CA residue 58 VAL Chi-restraints excluded: chain CA residue 114 VAL Chi-restraints excluded: chain CA residue 165 VAL Chi-restraints excluded: chain DA residue 58 VAL Chi-restraints excluded: chain DA residue 63 ASN Chi-restraints excluded: chain DA residue 165 VAL Chi-restraints excluded: chain DA residue 202 ASP Chi-restraints excluded: chain DA residue 210 ASP Chi-restraints excluded: chain DA residue 239 THR Chi-restraints excluded: chain EA residue 58 VAL Chi-restraints excluded: chain EA residue 160 LEU Chi-restraints excluded: chain EA residue 165 VAL Chi-restraints excluded: chain EA residue 210 ASP Chi-restraints excluded: chain FA residue 31 ILE Chi-restraints excluded: chain FA residue 54 ARG Chi-restraints excluded: chain FA residue 58 VAL Chi-restraints excluded: chain FA residue 154 SER Chi-restraints excluded: chain FA residue 210 ASP Chi-restraints excluded: chain GA residue 1 MET Chi-restraints excluded: chain GA residue 29 ARG Chi-restraints excluded: chain GA residue 31 ILE Chi-restraints excluded: chain GA residue 58 VAL Chi-restraints excluded: chain GA residue 102 GLU Chi-restraints excluded: chain GA residue 105 LYS Chi-restraints excluded: chain GA residue 110 LYS Chi-restraints excluded: chain GA residue 160 LEU Chi-restraints excluded: chain HA residue 58 VAL Chi-restraints excluded: chain HA residue 110 LYS Chi-restraints excluded: chain HA residue 154 SER Chi-restraints excluded: chain HA residue 165 VAL Chi-restraints excluded: chain IA residue 29 ARG Chi-restraints excluded: chain IA residue 31 ILE Chi-restraints excluded: chain IA residue 58 VAL Chi-restraints excluded: chain IA residue 165 VAL Chi-restraints excluded: chain IA residue 210 ASP Chi-restraints excluded: chain JA residue 58 VAL Chi-restraints excluded: chain JA residue 160 LEU Chi-restraints excluded: chain JA residue 165 VAL Chi-restraints excluded: chain JA residue 202 ASP Chi-restraints excluded: chain JA residue 210 ASP Chi-restraints excluded: chain KA residue 31 ILE Chi-restraints excluded: chain KA residue 54 ARG Chi-restraints excluded: chain KA residue 58 VAL Chi-restraints excluded: chain KA residue 154 SER Chi-restraints excluded: chain KA residue 210 ASP Chi-restraints excluded: chain LA residue 1 MET Chi-restraints excluded: chain LA residue 31 ILE Chi-restraints excluded: chain LA residue 58 VAL Chi-restraints excluded: chain LA residue 99 SER Chi-restraints excluded: chain LA residue 102 GLU Chi-restraints excluded: chain LA residue 105 LYS Chi-restraints excluded: chain LA residue 110 LYS Chi-restraints excluded: chain LA residue 160 LEU Chi-restraints excluded: chain LA residue 182 SER Chi-restraints excluded: chain MA residue 58 VAL Chi-restraints excluded: chain MA residue 154 SER Chi-restraints excluded: chain NA residue 31 ILE Chi-restraints excluded: chain NA residue 165 VAL Chi-restraints excluded: chain NA residue 210 ASP Chi-restraints excluded: chain OA residue 29 ARG Chi-restraints excluded: chain OA residue 58 VAL Chi-restraints excluded: chain OA residue 110 LYS Chi-restraints excluded: chain OA residue 202 ASP Chi-restraints excluded: chain OA residue 210 ASP Chi-restraints excluded: chain OA residue 215 LEU Chi-restraints excluded: chain OA residue 243 ARG Chi-restraints excluded: chain PA residue 58 VAL Chi-restraints excluded: chain PA residue 154 SER Chi-restraints excluded: chain PA residue 210 ASP Chi-restraints excluded: chain QA residue 31 ILE Chi-restraints excluded: chain QA residue 58 VAL Chi-restraints excluded: chain QA residue 102 GLU Chi-restraints excluded: chain QA residue 110 LYS Chi-restraints excluded: chain RA residue 1 MET Chi-restraints excluded: chain RA residue 31 ILE Chi-restraints excluded: chain RA residue 58 VAL Chi-restraints excluded: chain RA residue 165 VAL Chi-restraints excluded: chain RA residue 232 ILE Chi-restraints excluded: chain SA residue 31 ILE Chi-restraints excluded: chain SA residue 58 VAL Chi-restraints excluded: chain SA residue 63 ASN Chi-restraints excluded: chain TA residue 29 ARG Chi-restraints excluded: chain TA residue 63 ASN Chi-restraints excluded: chain TA residue 102 GLU Chi-restraints excluded: chain TA residue 165 VAL Chi-restraints excluded: chain UA residue 54 ARG Chi-restraints excluded: chain UA residue 58 VAL Chi-restraints excluded: chain UA residue 151 ASP Chi-restraints excluded: chain UA residue 210 ASP Chi-restraints excluded: chain VA residue 31 ILE Chi-restraints excluded: chain VA residue 58 VAL Chi-restraints excluded: chain VA residue 102 GLU Chi-restraints excluded: chain VA residue 110 LYS Chi-restraints excluded: chain VA residue 202 ASP Chi-restraints excluded: chain VA residue 230 VAL Chi-restraints excluded: chain WA residue 1 MET Chi-restraints excluded: chain WA residue 31 ILE Chi-restraints excluded: chain WA residue 58 VAL Chi-restraints excluded: chain WA residue 165 VAL Chi-restraints excluded: chain XA residue 58 VAL Chi-restraints excluded: chain XA residue 165 VAL Chi-restraints excluded: chain XA residue 258 GLU Chi-restraints excluded: chain YA residue 29 ARG Chi-restraints excluded: chain YA residue 58 VAL Chi-restraints excluded: chain YA residue 63 ASN Chi-restraints excluded: chain YA residue 110 LYS Chi-restraints excluded: chain YA residue 210 ASP Chi-restraints excluded: chain YA residue 215 LEU Chi-restraints excluded: chain YA residue 243 ARG Chi-restraints excluded: chain ZA residue 58 VAL Chi-restraints excluded: chain ZA residue 154 SER Chi-restraints excluded: chain ZA residue 165 VAL Chi-restraints excluded: chain AB residue 31 ILE Chi-restraints excluded: chain AB residue 58 VAL Chi-restraints excluded: chain AB residue 102 GLU Chi-restraints excluded: chain AB residue 110 LYS Chi-restraints excluded: chain AB residue 165 VAL Chi-restraints excluded: chain BB residue 1 MET Chi-restraints excluded: chain BB residue 31 ILE Chi-restraints excluded: chain BB residue 58 VAL Chi-restraints excluded: chain BB residue 63 ASN Chi-restraints excluded: chain BB residue 165 VAL Chi-restraints excluded: chain CB residue 31 ILE Chi-restraints excluded: chain CB residue 58 VAL Chi-restraints excluded: chain CB residue 63 ASN Chi-restraints excluded: chain CB residue 165 VAL Chi-restraints excluded: chain CB residue 202 ASP Chi-restraints excluded: chain CB residue 210 ASP Chi-restraints excluded: chain DB residue 29 ARG Chi-restraints excluded: chain DB residue 31 ILE Chi-restraints excluded: chain DB residue 63 ASN Chi-restraints excluded: chain DB residue 160 LEU Chi-restraints excluded: chain DB residue 165 VAL Chi-restraints excluded: chain EB residue 54 ARG Chi-restraints excluded: chain EB residue 58 VAL Chi-restraints excluded: chain EB residue 151 ASP Chi-restraints excluded: chain EB residue 210 ASP Chi-restraints excluded: chain FB residue 31 ILE Chi-restraints excluded: chain FB residue 58 VAL Chi-restraints excluded: chain FB residue 102 GLU Chi-restraints excluded: chain FB residue 110 LYS Chi-restraints excluded: chain GB residue 1 MET Chi-restraints excluded: chain GB residue 31 ILE Chi-restraints excluded: chain GB residue 58 VAL Chi-restraints excluded: chain GB residue 165 VAL Chi-restraints excluded: chain HB residue 58 VAL Chi-restraints excluded: chain HB residue 165 VAL Chi-restraints excluded: chain HB residue 202 ASP Chi-restraints excluded: chain HB residue 258 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: 2.9990 chunk 298 optimal weight: 3.9990 chunk 885 optimal weight: 0.0470 chunk 372 optimal weight: 1.9990 chunk 1509 optimal weight: 2.9990 chunk 1252 optimal weight: 8.9990 chunk 698 optimal weight: 0.6980 chunk 125 optimal weight: 7.9990 chunk 499 optimal weight: 10.0000 chunk 792 optimal weight: 9.9990 overall best weight: 1.7484 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 196 ASN B 155 GLN C 155 GLN F 155 GLN F 196 ASN J 155 GLN J 196 ASN K 196 ASN O 155 GLN O 196 ASN P 196 ASN Q 155 GLN U 196 ASN Y 155 GLN Y 196 ASN Z 196 ASN BA 155 GLN DA 155 GLN EA 196 ASN FA 155 GLN HA 155 GLN IA 196 ASN JA 196 ASN LA 225 GLN NA 155 GLN NA 196 ASN OA 196 ASN PA 155 GLN SA 196 ASN TA 196 ASN UA 155 GLN XA 155 GLN YA 196 ASN ZA 155 GLN CB 155 GLN CB 196 ASN DB 196 ASN EB 155 GLN FB 196 ASN GB 194 HIS GB 196 ASN HB 155 GLN HB 196 ASN Total number of N/Q/H flips: 43 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8381 moved from start: 0.2397 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.032 124440 Z= 0.170 Angle : 0.485 6.282 169680 Z= 0.255 Chirality : 0.040 0.162 19800 Planarity : 0.003 0.046 22200 Dihedral : 4.799 52.079 17508 Min Nonbonded Distance : 2.139 Molprobity Statistics. All-atom Clashscore : 5.27 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.76 % Favored : 98.24 % Rotamer: Outliers : 3.00 % Allowed : 14.59 % Favored : 82.40 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.93 (0.07), residues: 15780 helix: 1.99 (0.07), residues: 5400 sheet: 0.87 (0.08), residues: 3600 loop : 1.12 (0.09), residues: 6780 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.001 TRPCA 101 HIS 0.004 0.001 HIS L 237 PHE 0.010 0.001 PHE Q 120 TYR 0.008 0.001 TYRTA 189 ARG 0.008 0.000 ARGXA 192 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 31560 Ramachandran restraints generated. 15780 Oldfield, 0 Emsley, 15780 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 31560 Ramachandran restraints generated. 15780 Oldfield, 0 Emsley, 15780 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3255 residues out of total 13080 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 393 poor density : 2862 time to evaluate : 10.241 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: A 29 ARG cc_start: 0.8492 (OUTLIER) cc_final: 0.8010 (tpm-80) REVERT: D 102 GLU cc_start: 0.7836 (OUTLIER) cc_final: 0.7317 (tm-30) REVERT: E 194 HIS cc_start: 0.7564 (m170) cc_final: 0.7302 (m90) REVERT: F 29 ARG cc_start: 0.8444 (OUTLIER) cc_final: 0.8186 (tpt170) REVERT: G 29 ARG cc_start: 0.8509 (OUTLIER) cc_final: 0.8044 (tpm-80) REVERT: I 102 GLU cc_start: 0.7653 (OUTLIER) cc_final: 0.7278 (tm-30) REVERT: K 29 ARG cc_start: 0.8457 (OUTLIER) cc_final: 0.8185 (tpt170) REVERT: L 29 ARG cc_start: 0.8522 (OUTLIER) cc_final: 0.8055 (tpm-80) REVERT: P 29 ARG cc_start: 0.8463 (OUTLIER) cc_final: 0.8001 (tpm-80) REVERT: T 29 ARG cc_start: 0.8437 (OUTLIER) cc_final: 0.8209 (tpt90) REVERT: T 194 HIS cc_start: 0.7523 (m170) cc_final: 0.7255 (m90) REVERT: X 29 ARG cc_start: 0.8478 (OUTLIER) cc_final: 0.7685 (tpm-80) REVERT: EA 29 ARG cc_start: 0.8570 (OUTLIER) cc_final: 0.8297 (tpm-80) REVERT: FA 54 ARG cc_start: 0.7942 (OUTLIER) cc_final: 0.7677 (mtt-85) REVERT: GA 29 ARG cc_start: 0.8537 (OUTLIER) cc_final: 0.7985 (tpm-80) REVERT: GA 105 LYS cc_start: 0.8862 (OUTLIER) cc_final: 0.8619 (mtpp) REVERT: IA 1 MET cc_start: 0.7579 (ptp) cc_final: 0.7275 (ptp) REVERT: IA 29 ARG cc_start: 0.8548 (OUTLIER) cc_final: 0.8176 (tpm-80) REVERT: KA 54 ARG cc_start: 0.7932 (OUTLIER) cc_final: 0.7686 (mtt-85) REVERT: OA 29 ARG cc_start: 0.8506 (OUTLIER) cc_final: 0.8168 (tpt170) REVERT: TA 29 ARG cc_start: 0.8355 (OUTLIER) cc_final: 0.8111 (tpt170) REVERT: TA 102 GLU cc_start: 0.7548 (OUTLIER) cc_final: 0.7264 (tm-30) REVERT: UA 1 MET cc_start: 0.7518 (OUTLIER) cc_final: 0.7105 (ptp) REVERT: UA 54 ARG cc_start: 0.7994 (OUTLIER) cc_final: 0.7730 (mtt-85) REVERT: YA 29 ARG cc_start: 0.8530 (OUTLIER) cc_final: 0.8184 (tpt170) REVERT: AB 155 GLN cc_start: 0.7921 (mt0) cc_final: 0.7720 (mt0) REVERT: DB 29 ARG cc_start: 0.8374 (OUTLIER) cc_final: 0.8152 (tpt170) REVERT: EB 54 ARG cc_start: 0.7920 (OUTLIER) cc_final: 0.7655 (mtt-85) REVERT: HB 155 GLN cc_start: 0.8344 (mt0) cc_final: 0.8140 (mt0) outliers start: 393 outliers final: 235 residues processed: 3035 average time/residue: 1.8968 time to fit residues: 8041.2496 Evaluate side-chains 3029 residues out of total 13080 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 259 poor density : 2770 time to evaluate : 10.171 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 29 ARG Chi-restraints excluded: chain A residue 58 VAL Chi-restraints excluded: chain A residue 62 THR Chi-restraints excluded: chain A residue 202 ASP Chi-restraints excluded: chain B residue 31 ILE Chi-restraints excluded: chain B residue 58 VAL Chi-restraints excluded: chain B residue 160 LEU Chi-restraints excluded: chain C residue 31 ILE Chi-restraints excluded: chain C residue 58 VAL Chi-restraints excluded: chain C residue 59 LYS Chi-restraints excluded: chain C residue 102 GLU Chi-restraints excluded: chain C residue 165 VAL Chi-restraints excluded: chain D residue 31 ILE Chi-restraints excluded: chain D residue 58 VAL Chi-restraints excluded: chain D residue 62 THR Chi-restraints excluded: chain D residue 102 GLU Chi-restraints excluded: chain E residue 58 VAL Chi-restraints excluded: chain E residue 63 ASN Chi-restraints excluded: chain E residue 160 LEU Chi-restraints excluded: chain E residue 210 ASP Chi-restraints excluded: chain F residue 29 ARG Chi-restraints excluded: chain F residue 31 ILE Chi-restraints excluded: chain F residue 62 THR Chi-restraints excluded: chain F residue 165 VAL Chi-restraints excluded: chain F residue 202 ASP Chi-restraints excluded: chain G residue 29 ARG Chi-restraints excluded: chain G residue 31 ILE Chi-restraints excluded: chain G residue 58 VAL Chi-restraints excluded: chain G residue 210 ASP Chi-restraints excluded: chain H residue 31 ILE Chi-restraints excluded: chain H residue 58 VAL Chi-restraints excluded: chain H residue 102 GLU Chi-restraints excluded: chain H residue 110 LYS Chi-restraints excluded: chain H residue 183 GLU Chi-restraints excluded: chain H residue 202 ASP Chi-restraints excluded: chain H residue 215 LEU Chi-restraints excluded: chain I residue 31 ILE Chi-restraints excluded: chain I residue 58 VAL Chi-restraints excluded: chain I residue 102 GLU Chi-restraints excluded: chain I residue 110 LYS Chi-restraints excluded: chain I residue 154 SER Chi-restraints excluded: chain I residue 210 ASP Chi-restraints excluded: chain J residue 31 ILE Chi-restraints excluded: chain J residue 58 VAL Chi-restraints excluded: chain J residue 165 VAL Chi-restraints excluded: chain J residue 210 ASP Chi-restraints excluded: chain J residue 239 THR Chi-restraints excluded: chain K residue 29 ARG Chi-restraints excluded: chain K residue 62 THR Chi-restraints excluded: chain K residue 165 VAL Chi-restraints excluded: chain K residue 202 ASP Chi-restraints excluded: chain L residue 29 ARG Chi-restraints excluded: chain L residue 31 ILE Chi-restraints excluded: chain L residue 58 VAL Chi-restraints excluded: chain L residue 210 ASP Chi-restraints excluded: chain M residue 31 ILE Chi-restraints excluded: chain M residue 58 VAL Chi-restraints excluded: chain M residue 110 LYS Chi-restraints excluded: chain M residue 183 GLU Chi-restraints excluded: chain M residue 202 ASP Chi-restraints excluded: chain N residue 31 ILE Chi-restraints excluded: chain N residue 58 VAL Chi-restraints excluded: chain N residue 105 LYS Chi-restraints excluded: chain N residue 210 ASP Chi-restraints excluded: chain O residue 31 ILE Chi-restraints excluded: chain O residue 58 VAL Chi-restraints excluded: chain O residue 165 VAL Chi-restraints excluded: chain O residue 210 ASP Chi-restraints excluded: chain O residue 239 THR Chi-restraints excluded: chain P residue 29 ARG Chi-restraints excluded: chain P residue 58 VAL Chi-restraints excluded: chain P residue 202 ASP Chi-restraints excluded: chain Q residue 31 ILE Chi-restraints excluded: chain Q residue 58 VAL Chi-restraints excluded: chain Q residue 160 LEU Chi-restraints excluded: chain Q residue 210 ASP Chi-restraints excluded: chain R residue 31 ILE Chi-restraints excluded: chain R residue 58 VAL Chi-restraints excluded: chain R residue 102 GLU Chi-restraints excluded: chain R residue 165 VAL Chi-restraints excluded: chain R residue 202 ASP Chi-restraints excluded: chain S residue 63 ASN Chi-restraints excluded: chain S residue 110 LYS Chi-restraints excluded: chain S residue 160 LEU Chi-restraints excluded: chain T residue 29 ARG Chi-restraints excluded: chain T residue 58 VAL Chi-restraints excluded: chain T residue 63 ASN Chi-restraints excluded: chain T residue 160 LEU Chi-restraints excluded: chain T residue 210 ASP Chi-restraints excluded: chain U residue 8 LEU Chi-restraints excluded: chain U residue 31 ILE Chi-restraints excluded: chain U residue 165 VAL Chi-restraints excluded: chain U residue 202 ASP Chi-restraints excluded: chain U residue 210 ASP Chi-restraints excluded: chain V residue 31 ILE Chi-restraints excluded: chain V residue 58 VAL Chi-restraints excluded: chain V residue 160 LEU Chi-restraints excluded: chain V residue 165 VAL Chi-restraints excluded: chain V residue 185 SER Chi-restraints excluded: chain V residue 210 ASP Chi-restraints excluded: chain W residue 31 ILE Chi-restraints excluded: chain W residue 58 VAL Chi-restraints excluded: chain W residue 102 GLU Chi-restraints excluded: chain W residue 110 LYS Chi-restraints excluded: chain W residue 165 VAL Chi-restraints excluded: chain X residue 29 ARG Chi-restraints excluded: chain X residue 31 ILE Chi-restraints excluded: chain X residue 58 VAL Chi-restraints excluded: chain X residue 165 VAL Chi-restraints excluded: chain Y residue 58 VAL Chi-restraints excluded: chain Y residue 63 ASN Chi-restraints excluded: chain Y residue 160 LEU Chi-restraints excluded: chain Y residue 165 VAL Chi-restraints excluded: chain Y residue 202 ASP Chi-restraints excluded: chain Y residue 210 ASP Chi-restraints excluded: chain Y residue 239 THR Chi-restraints excluded: chain Z residue 31 ILE Chi-restraints excluded: chain Z residue 62 THR Chi-restraints excluded: chain Z residue 165 VAL Chi-restraints excluded: chain Z residue 202 ASP Chi-restraints excluded: chain Z residue 210 ASP Chi-restraints excluded: chain AA residue 31 ILE Chi-restraints excluded: chain AA residue 58 VAL Chi-restraints excluded: chain AA residue 165 VAL Chi-restraints excluded: chain AA residue 210 ASP Chi-restraints excluded: chain BA residue 1 MET Chi-restraints excluded: chain BA residue 31 ILE Chi-restraints excluded: chain BA residue 58 VAL Chi-restraints excluded: chain BA residue 160 LEU Chi-restraints excluded: chain BA residue 165 VAL Chi-restraints excluded: chain CA residue 1 MET Chi-restraints excluded: chain CA residue 31 ILE Chi-restraints excluded: chain CA residue 58 VAL Chi-restraints excluded: chain CA residue 165 VAL Chi-restraints excluded: chain DA residue 58 VAL Chi-restraints excluded: chain DA residue 63 ASN Chi-restraints excluded: chain DA residue 160 LEU Chi-restraints excluded: chain DA residue 202 ASP Chi-restraints excluded: chain DA residue 210 ASP Chi-restraints excluded: chain DA residue 239 THR Chi-restraints excluded: chain EA residue 29 ARG Chi-restraints excluded: chain EA residue 58 VAL Chi-restraints excluded: chain EA residue 160 LEU Chi-restraints excluded: chain EA residue 165 VAL Chi-restraints excluded: chain EA residue 210 ASP Chi-restraints excluded: chain FA residue 31 ILE Chi-restraints excluded: chain FA residue 54 ARG Chi-restraints excluded: chain FA residue 58 VAL Chi-restraints excluded: chain FA residue 210 ASP Chi-restraints excluded: chain GA residue 29 ARG Chi-restraints excluded: chain GA residue 31 ILE Chi-restraints excluded: chain GA residue 58 VAL Chi-restraints excluded: chain GA residue 102 GLU Chi-restraints excluded: chain GA residue 105 LYS Chi-restraints excluded: chain GA residue 110 LYS Chi-restraints excluded: chain GA residue 160 LEU Chi-restraints excluded: chain GA residue 165 VAL Chi-restraints excluded: chain HA residue 110 LYS Chi-restraints excluded: chain HA residue 165 VAL Chi-restraints excluded: chain IA residue 29 ARG Chi-restraints excluded: chain IA residue 31 ILE Chi-restraints excluded: chain IA residue 165 VAL Chi-restraints excluded: chain IA residue 243 ARG Chi-restraints excluded: chain JA residue 58 VAL Chi-restraints excluded: chain JA residue 160 LEU Chi-restraints excluded: chain JA residue 165 VAL Chi-restraints excluded: chain JA residue 202 ASP Chi-restraints excluded: chain JA residue 210 ASP Chi-restraints excluded: chain KA residue 31 ILE Chi-restraints excluded: chain KA residue 54 ARG Chi-restraints excluded: chain KA residue 58 VAL Chi-restraints excluded: chain KA residue 165 VAL Chi-restraints excluded: chain KA residue 210 ASP Chi-restraints excluded: chain LA residue 31 ILE Chi-restraints excluded: chain LA residue 58 VAL Chi-restraints excluded: chain LA residue 99 SER Chi-restraints excluded: chain LA residue 102 GLU Chi-restraints excluded: chain LA residue 110 LYS Chi-restraints excluded: chain LA residue 160 LEU Chi-restraints excluded: chain LA residue 165 VAL Chi-restraints excluded: chain MA residue 31 ILE Chi-restraints excluded: chain MA residue 110 LYS Chi-restraints excluded: chain MA residue 154 SER Chi-restraints excluded: chain NA residue 31 ILE Chi-restraints excluded: chain OA residue 29 ARG Chi-restraints excluded: chain OA residue 110 LYS Chi-restraints excluded: chain OA residue 210 ASP Chi-restraints excluded: chain OA residue 215 LEU Chi-restraints excluded: chain PA residue 31 ILE Chi-restraints excluded: chain PA residue 58 VAL Chi-restraints excluded: chain QA residue 31 ILE Chi-restraints excluded: chain QA residue 58 VAL Chi-restraints excluded: chain QA residue 102 GLU Chi-restraints excluded: chain QA residue 110 LYS Chi-restraints excluded: chain RA residue 31 ILE Chi-restraints excluded: chain RA residue 58 VAL Chi-restraints excluded: chain RA residue 165 VAL Chi-restraints excluded: chain RA residue 232 ILE Chi-restraints excluded: chain SA residue 31 ILE Chi-restraints excluded: chain SA residue 58 VAL Chi-restraints excluded: chain SA residue 63 ASN Chi-restraints excluded: chain TA residue 29 ARG Chi-restraints excluded: chain TA residue 102 GLU Chi-restraints excluded: chain TA residue 165 VAL Chi-restraints excluded: chain UA residue 1 MET Chi-restraints excluded: chain UA residue 31 ILE Chi-restraints excluded: chain UA residue 54 ARG Chi-restraints excluded: chain UA residue 58 VAL Chi-restraints excluded: chain UA residue 160 LEU Chi-restraints excluded: chain VA residue 31 ILE Chi-restraints excluded: chain VA residue 58 VAL Chi-restraints excluded: chain VA residue 102 GLU Chi-restraints excluded: chain VA residue 110 LYS Chi-restraints excluded: chain VA residue 230 VAL Chi-restraints excluded: chain WA residue 31 ILE Chi-restraints excluded: chain WA residue 58 VAL Chi-restraints excluded: chain WA residue 165 VAL Chi-restraints excluded: chain XA residue 58 VAL Chi-restraints excluded: chain XA residue 63 ASN Chi-restraints excluded: chain XA residue 165 VAL Chi-restraints excluded: chain YA residue 29 ARG Chi-restraints excluded: chain YA residue 62 THR Chi-restraints excluded: chain YA residue 110 LYS Chi-restraints excluded: chain YA residue 210 ASP Chi-restraints excluded: chain YA residue 215 LEU Chi-restraints excluded: chain ZA residue 31 ILE Chi-restraints excluded: chain ZA residue 58 VAL Chi-restraints excluded: chain ZA residue 165 VAL Chi-restraints excluded: chain AB residue 31 ILE Chi-restraints excluded: chain AB residue 58 VAL Chi-restraints excluded: chain AB residue 102 GLU Chi-restraints excluded: chain AB residue 110 LYS Chi-restraints excluded: chain AB residue 165 VAL Chi-restraints excluded: chain BB residue 1 MET Chi-restraints excluded: chain BB residue 31 ILE Chi-restraints excluded: chain BB residue 58 VAL Chi-restraints excluded: chain BB residue 165 VAL Chi-restraints excluded: chain CB residue 31 ILE Chi-restraints excluded: chain CB residue 58 VAL Chi-restraints excluded: chain CB residue 63 ASN Chi-restraints excluded: chain CB residue 165 VAL Chi-restraints excluded: chain CB residue 202 ASP Chi-restraints excluded: chain CB residue 210 ASP Chi-restraints excluded: chain DB residue 29 ARG Chi-restraints excluded: chain DB residue 31 ILE Chi-restraints excluded: chain DB residue 160 LEU Chi-restraints excluded: chain DB residue 165 VAL Chi-restraints excluded: chain DB residue 202 ASP Chi-restraints excluded: chain EB residue 54 ARG Chi-restraints excluded: chain EB residue 58 VAL Chi-restraints excluded: chain EB residue 151 ASP Chi-restraints excluded: chain FB residue 31 ILE Chi-restraints excluded: chain FB residue 58 VAL Chi-restraints excluded: chain GB residue 31 ILE Chi-restraints excluded: chain GB residue 58 VAL Chi-restraints excluded: chain GB residue 165 VAL Chi-restraints excluded: chain HB residue 58 VAL Chi-restraints excluded: chain HB residue 165 VAL Chi-restraints excluded: chain HB residue 202 ASP Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1560 random chunks: chunk 1455 optimal weight: 0.8980 chunk 170 optimal weight: 0.1980 chunk 859 optimal weight: 2.9990 chunk 1102 optimal weight: 6.9990 chunk 854 optimal weight: 9.9990 chunk 1270 optimal weight: 10.0000 chunk 842 optimal weight: 5.9990 chunk 1503 optimal weight: 7.9990 chunk 940 optimal weight: 9.9990 chunk 916 optimal weight: 10.0000 chunk 694 optimal weight: 9.9990 overall best weight: 3.4186 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 196 ASN C 155 GLN F 155 GLN F 196 ASN J 155 GLN J 196 ASN K 155 GLN K 196 ASN L 155 GLN O 155 GLN O 196 ASN P 196 ASN Q 155 GLN U 196 ASN W 155 GLN Y 155 GLN Z 155 GLN Z 196 ASN BA 155 GLN DA 155 GLN DA 196 ASN EA 196 ASN FA 155 GLN IA 196 ASN JA 196 ASN NA 155 GLN NA 196 ASN OA 196 ASN PA 155 GLN SA 155 GLN SA 196 ASN TA 196 ASN UA 155 GLN VA 196 ASN XA 155 GLN YA 196 ASN ZA 155 GLN CB 155 GLN CB 196 ASN DB 196 ASN EB 155 GLN FB 196 ASN GB 194 HIS GB 196 ASN HB 196 ASN Total number of N/Q/H flips: 45 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8410 moved from start: 0.2405 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.042 124440 Z= 0.267 Angle : 0.538 7.336 169680 Z= 0.285 Chirality : 0.041 0.165 19800 Planarity : 0.004 0.048 22200 Dihedral : 5.030 54.647 17507 Min Nonbonded Distance : 2.112 Molprobity Statistics. All-atom Clashscore : 5.51 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.92 % Favored : 98.08 % Rotamer: Outliers : 3.36 % Allowed : 14.65 % Favored : 82.00 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.82 (0.07), residues: 15780 helix: 1.83 (0.07), residues: 5400 sheet: 0.86 (0.08), residues: 3600 loop : 1.09 (0.09), residues: 6780 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.001 TRPRA 101 HIS 0.004 0.001 HIS R 237 PHE 0.014 0.002 PHEKA 120 TYR 0.010 0.001 TYR N 255 ARG 0.008 0.000 ARGXA 192 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 31560 Ramachandran restraints generated. 15780 Oldfield, 0 Emsley, 15780 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 31560 Ramachandran restraints generated. 15780 Oldfield, 0 Emsley, 15780 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3195 residues out of total 13080 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 439 poor density : 2756 time to evaluate : 10.425 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: A 29 ARG cc_start: 0.8520 (OUTLIER) cc_final: 0.8039 (tpm-80) REVERT: B 102 GLU cc_start: 0.7564 (OUTLIER) cc_final: 0.7242 (tm-30) REVERT: D 102 GLU cc_start: 0.7865 (OUTLIER) cc_final: 0.7324 (tm-30) REVERT: E 194 HIS cc_start: 0.7604 (m170) cc_final: 0.7347 (m90) REVERT: F 29 ARG cc_start: 0.8495 (OUTLIER) cc_final: 0.8240 (tpt170) REVERT: G 29 ARG cc_start: 0.8543 (OUTLIER) cc_final: 0.8111 (tpm-80) REVERT: I 102 GLU cc_start: 0.7671 (OUTLIER) cc_final: 0.7274 (tm-30) REVERT: K 29 ARG cc_start: 0.8485 (OUTLIER) cc_final: 0.8218 (tpt170) REVERT: L 29 ARG cc_start: 0.8552 (OUTLIER) cc_final: 0.8118 (tpm-80) REVERT: L 105 LYS cc_start: 0.8732 (OUTLIER) cc_final: 0.8515 (mtpp) REVERT: O 160 LEU cc_start: 0.8292 (OUTLIER) cc_final: 0.8061 (tm) REVERT: O 169 TYR cc_start: 0.7856 (m-80) cc_final: 0.7641 (m-80) REVERT: P 29 ARG cc_start: 0.8496 (OUTLIER) cc_final: 0.8033 (tpm-80) REVERT: S 102 GLU cc_start: 0.7817 (OUTLIER) cc_final: 0.7316 (tm-30) REVERT: T 29 ARG cc_start: 0.8469 (OUTLIER) cc_final: 0.8217 (tpt170) REVERT: T 194 HIS cc_start: 0.7562 (m170) cc_final: 0.7348 (m90) REVERT: V 1 MET cc_start: 0.7487 (OUTLIER) cc_final: 0.7128 (ptp) REVERT: X 29 ARG cc_start: 0.8504 (OUTLIER) cc_final: 0.7694 (tpm-80) REVERT: CA 29 ARG cc_start: 0.8453 (OUTLIER) cc_final: 0.7748 (tpm-80) REVERT: DA 1 MET cc_start: 0.7523 (ptp) cc_final: 0.7205 (ptp) REVERT: EA 29 ARG cc_start: 0.8568 (OUTLIER) cc_final: 0.8302 (tpm-80) REVERT: FA 54 ARG cc_start: 0.8003 (OUTLIER) cc_final: 0.7742 (mtt-85) REVERT: GA 29 ARG cc_start: 0.8570 (OUTLIER) cc_final: 0.8000 (tpm-80) REVERT: GA 105 LYS cc_start: 0.8860 (OUTLIER) cc_final: 0.8596 (mtpp) REVERT: GA 183 GLU cc_start: 0.7568 (OUTLIER) cc_final: 0.6947 (mp0) REVERT: IA 1 MET cc_start: 0.7596 (ptp) cc_final: 0.7301 (ptp) REVERT: IA 29 ARG cc_start: 0.8592 (OUTLIER) cc_final: 0.8198 (tpm-80) REVERT: IA 258 GLU cc_start: 0.8033 (OUTLIER) cc_final: 0.7049 (pp20) REVERT: JA 29 ARG cc_start: 0.8594 (OUTLIER) cc_final: 0.8311 (tpm-80) REVERT: LA 105 LYS cc_start: 0.8831 (OUTLIER) cc_final: 0.8561 (mtpp) REVERT: LA 183 GLU cc_start: 0.7521 (OUTLIER) cc_final: 0.7002 (mp0) REVERT: NA 258 GLU cc_start: 0.8065 (OUTLIER) cc_final: 0.7065 (pp20) REVERT: OA 29 ARG cc_start: 0.8534 (OUTLIER) cc_final: 0.8193 (tpt170) REVERT: RA 29 ARG cc_start: 0.8403 (OUTLIER) cc_final: 0.7699 (tpm-80) REVERT: TA 29 ARG cc_start: 0.8397 (OUTLIER) cc_final: 0.8179 (tpt170) REVERT: TA 102 GLU cc_start: 0.7558 (OUTLIER) cc_final: 0.7244 (tm-30) REVERT: UA 1 MET cc_start: 0.7493 (OUTLIER) cc_final: 0.7206 (mtp) REVERT: UA 29 ARG cc_start: 0.8448 (OUTLIER) cc_final: 0.7408 (tpm-80) REVERT: UA 54 ARG cc_start: 0.8005 (OUTLIER) cc_final: 0.7721 (mtt-85) REVERT: WA 183 GLU cc_start: 0.7581 (OUTLIER) cc_final: 0.7031 (mp0) REVERT: YA 29 ARG cc_start: 0.8558 (OUTLIER) cc_final: 0.8214 (tpt170) REVERT: DB 29 ARG cc_start: 0.8394 (OUTLIER) cc_final: 0.8163 (tpt170) REVERT: EB 54 ARG cc_start: 0.7962 (OUTLIER) cc_final: 0.7693 (mtt-85) REVERT: HB 258 GLU cc_start: 0.7972 (OUTLIER) cc_final: 0.6835 (pp20) outliers start: 439 outliers final: 279 residues processed: 2946 average time/residue: 1.9141 time to fit residues: 7866.9217 Evaluate side-chains 3027 residues out of total 13080 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 318 poor density : 2709 time to evaluate : 10.208 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 1 MET Chi-restraints excluded: chain A residue 29 ARG Chi-restraints excluded: chain A residue 58 VAL Chi-restraints excluded: chain A residue 62 THR Chi-restraints excluded: chain A residue 202 ASP Chi-restraints excluded: chain A residue 210 ASP Chi-restraints excluded: chain B residue 31 ILE Chi-restraints excluded: chain B residue 58 VAL Chi-restraints excluded: chain B residue 102 GLU Chi-restraints excluded: chain B residue 160 LEU Chi-restraints excluded: chain B residue 210 ASP Chi-restraints excluded: chain C residue 31 ILE Chi-restraints excluded: chain C residue 58 VAL Chi-restraints excluded: chain C residue 59 LYS Chi-restraints excluded: chain C residue 63 ASN Chi-restraints excluded: chain C residue 102 GLU Chi-restraints excluded: chain C residue 165 VAL Chi-restraints excluded: chain C residue 196 ASN Chi-restraints excluded: chain D residue 31 ILE Chi-restraints excluded: chain D residue 58 VAL Chi-restraints excluded: chain D residue 63 ASN Chi-restraints excluded: chain D residue 102 GLU Chi-restraints excluded: chain D residue 210 ASP Chi-restraints excluded: chain D residue 250 LEU Chi-restraints excluded: chain E residue 31 ILE Chi-restraints excluded: chain E residue 58 VAL Chi-restraints excluded: chain E residue 63 ASN Chi-restraints excluded: chain E residue 160 LEU Chi-restraints excluded: chain F residue 29 ARG Chi-restraints excluded: chain F residue 31 ILE Chi-restraints excluded: chain F residue 62 THR Chi-restraints excluded: chain F residue 165 VAL Chi-restraints excluded: chain F residue 202 ASP Chi-restraints excluded: chain F residue 210 ASP Chi-restraints excluded: chain G residue 29 ARG Chi-restraints excluded: chain G residue 31 ILE Chi-restraints excluded: chain G residue 58 VAL Chi-restraints excluded: chain G residue 210 ASP Chi-restraints excluded: chain H residue 31 ILE Chi-restraints excluded: chain H residue 58 VAL Chi-restraints excluded: chain H residue 102 GLU Chi-restraints excluded: chain H residue 110 LYS Chi-restraints excluded: chain H residue 202 ASP Chi-restraints excluded: chain I residue 31 ILE Chi-restraints excluded: chain I residue 58 VAL Chi-restraints excluded: chain I residue 63 ASN Chi-restraints excluded: chain I residue 102 GLU Chi-restraints excluded: chain I residue 110 LYS Chi-restraints excluded: chain I residue 154 SER Chi-restraints excluded: chain I residue 210 ASP Chi-restraints excluded: chain J residue 31 ILE Chi-restraints excluded: chain J residue 58 VAL Chi-restraints excluded: chain J residue 63 ASN Chi-restraints excluded: chain J residue 99 SER Chi-restraints excluded: chain J residue 182 SER Chi-restraints excluded: chain J residue 202 ASP Chi-restraints excluded: chain J residue 210 ASP Chi-restraints excluded: chain J residue 239 THR Chi-restraints excluded: chain K residue 29 ARG Chi-restraints excluded: chain K residue 62 THR Chi-restraints excluded: chain K residue 165 VAL Chi-restraints excluded: chain K residue 202 ASP Chi-restraints excluded: chain L residue 29 ARG Chi-restraints excluded: chain L residue 31 ILE Chi-restraints excluded: chain L residue 58 VAL Chi-restraints excluded: chain L residue 105 LYS Chi-restraints excluded: chain L residue 210 ASP Chi-restraints excluded: chain M residue 31 ILE Chi-restraints excluded: chain M residue 58 VAL Chi-restraints excluded: chain M residue 110 LYS Chi-restraints excluded: chain M residue 183 GLU Chi-restraints excluded: chain M residue 202 ASP Chi-restraints excluded: chain N residue 31 ILE Chi-restraints excluded: chain N residue 58 VAL Chi-restraints excluded: chain N residue 105 LYS Chi-restraints excluded: chain N residue 210 ASP Chi-restraints excluded: chain O residue 20 GLU Chi-restraints excluded: chain O residue 31 ILE Chi-restraints excluded: chain O residue 58 VAL Chi-restraints excluded: chain O residue 99 SER Chi-restraints excluded: chain O residue 160 LEU Chi-restraints excluded: chain O residue 182 SER Chi-restraints excluded: chain O residue 202 ASP Chi-restraints excluded: chain O residue 210 ASP Chi-restraints excluded: chain O residue 239 THR Chi-restraints excluded: chain P residue 29 ARG Chi-restraints excluded: chain P residue 58 VAL Chi-restraints excluded: chain P residue 151 ASP Chi-restraints excluded: chain P residue 202 ASP Chi-restraints excluded: chain P residue 210 ASP Chi-restraints excluded: chain Q residue 31 ILE Chi-restraints excluded: chain Q residue 58 VAL Chi-restraints excluded: chain Q residue 160 LEU Chi-restraints excluded: chain Q residue 210 ASP Chi-restraints excluded: chain R residue 31 ILE Chi-restraints excluded: chain R residue 58 VAL Chi-restraints excluded: chain R residue 102 GLU Chi-restraints excluded: chain R residue 165 VAL Chi-restraints excluded: chain S residue 31 ILE Chi-restraints excluded: chain S residue 58 VAL Chi-restraints excluded: chain S residue 102 GLU Chi-restraints excluded: chain S residue 110 LYS Chi-restraints excluded: chain S residue 160 LEU Chi-restraints excluded: chain S residue 232 ILE Chi-restraints excluded: chain T residue 29 ARG Chi-restraints excluded: chain T residue 58 VAL Chi-restraints excluded: chain T residue 63 ASN Chi-restraints excluded: chain T residue 160 LEU Chi-restraints excluded: chain T residue 165 VAL Chi-restraints excluded: chain U residue 8 LEU Chi-restraints excluded: chain U residue 31 ILE Chi-restraints excluded: chain U residue 165 VAL Chi-restraints excluded: chain U residue 202 ASP Chi-restraints excluded: chain U residue 210 ASP Chi-restraints excluded: chain V residue 1 MET Chi-restraints excluded: chain V residue 31 ILE Chi-restraints excluded: chain V residue 58 VAL Chi-restraints excluded: chain V residue 160 LEU Chi-restraints excluded: chain V residue 165 VAL Chi-restraints excluded: chain V residue 185 SER Chi-restraints excluded: chain V residue 210 ASP Chi-restraints excluded: chain W residue 31 ILE Chi-restraints excluded: chain W residue 58 VAL Chi-restraints excluded: chain W residue 102 GLU Chi-restraints excluded: chain W residue 110 LYS Chi-restraints excluded: chain W residue 165 VAL Chi-restraints excluded: chain W residue 196 ASN Chi-restraints excluded: chain X residue 29 ARG Chi-restraints excluded: chain X residue 31 ILE Chi-restraints excluded: chain X residue 58 VAL Chi-restraints excluded: chain X residue 165 VAL Chi-restraints excluded: chain Y residue 58 VAL Chi-restraints excluded: chain Y residue 63 ASN Chi-restraints excluded: chain Y residue 160 LEU Chi-restraints excluded: chain Y residue 165 VAL Chi-restraints excluded: chain Y residue 210 ASP Chi-restraints excluded: chain Y residue 239 THR Chi-restraints excluded: chain Z residue 31 ILE Chi-restraints excluded: chain Z residue 62 THR Chi-restraints excluded: chain Z residue 165 VAL Chi-restraints excluded: chain Z residue 202 ASP Chi-restraints excluded: chain Z residue 210 ASP Chi-restraints excluded: chain AA residue 31 ILE Chi-restraints excluded: chain AA residue 58 VAL Chi-restraints excluded: chain AA residue 165 VAL Chi-restraints excluded: chain AA residue 185 SER Chi-restraints excluded: chain BA residue 1 MET Chi-restraints excluded: chain BA residue 31 ILE Chi-restraints excluded: chain BA residue 58 VAL Chi-restraints excluded: chain BA residue 102 GLU Chi-restraints excluded: chain BA residue 165 VAL Chi-restraints excluded: chain BA residue 196 ASN Chi-restraints excluded: chain CA residue 1 MET Chi-restraints excluded: chain CA residue 29 ARG Chi-restraints excluded: chain CA residue 31 ILE Chi-restraints excluded: chain CA residue 58 VAL Chi-restraints excluded: chain CA residue 165 VAL Chi-restraints excluded: chain DA residue 58 VAL Chi-restraints excluded: chain DA residue 63 ASN Chi-restraints excluded: chain DA residue 165 VAL Chi-restraints excluded: chain DA residue 202 ASP Chi-restraints excluded: chain DA residue 210 ASP Chi-restraints excluded: chain DA residue 239 THR Chi-restraints excluded: chain DA residue 243 ARG Chi-restraints excluded: chain EA residue 29 ARG Chi-restraints excluded: chain EA residue 58 VAL Chi-restraints excluded: chain EA residue 105 LYS Chi-restraints excluded: chain EA residue 160 LEU Chi-restraints excluded: chain EA residue 165 VAL Chi-restraints excluded: chain EA residue 202 ASP Chi-restraints excluded: chain EA residue 210 ASP Chi-restraints excluded: chain FA residue 31 ILE Chi-restraints excluded: chain FA residue 54 ARG Chi-restraints excluded: chain FA residue 58 VAL Chi-restraints excluded: chain FA residue 154 SER Chi-restraints excluded: chain GA residue 29 ARG Chi-restraints excluded: chain GA residue 31 ILE Chi-restraints excluded: chain GA residue 58 VAL Chi-restraints excluded: chain GA residue 102 GLU Chi-restraints excluded: chain GA residue 105 LYS Chi-restraints excluded: chain GA residue 110 LYS Chi-restraints excluded: chain GA residue 160 LEU Chi-restraints excluded: chain GA residue 183 GLU Chi-restraints excluded: chain HA residue 31 ILE Chi-restraints excluded: chain HA residue 58 VAL Chi-restraints excluded: chain HA residue 110 LYS Chi-restraints excluded: chain HA residue 154 SER Chi-restraints excluded: chain HA residue 165 VAL Chi-restraints excluded: chain IA residue 29 ARG Chi-restraints excluded: chain IA residue 31 ILE Chi-restraints excluded: chain IA residue 158 SER Chi-restraints excluded: chain IA residue 165 VAL Chi-restraints excluded: chain IA residue 202 ASP Chi-restraints excluded: chain IA residue 210 ASP Chi-restraints excluded: chain IA residue 243 ARG Chi-restraints excluded: chain IA residue 258 GLU Chi-restraints excluded: chain JA residue 29 ARG Chi-restraints excluded: chain JA residue 31 ILE Chi-restraints excluded: chain JA residue 58 VAL Chi-restraints excluded: chain JA residue 151 ASP Chi-restraints excluded: chain JA residue 160 LEU Chi-restraints excluded: chain JA residue 165 VAL Chi-restraints excluded: chain JA residue 202 ASP Chi-restraints excluded: chain JA residue 210 ASP Chi-restraints excluded: chain KA residue 31 ILE Chi-restraints excluded: chain KA residue 58 VAL Chi-restraints excluded: chain KA residue 154 SER Chi-restraints excluded: chain KA residue 210 ASP Chi-restraints excluded: chain LA residue 31 ILE Chi-restraints excluded: chain LA residue 58 VAL Chi-restraints excluded: chain LA residue 99 SER Chi-restraints excluded: chain LA residue 102 GLU Chi-restraints excluded: chain LA residue 105 LYS Chi-restraints excluded: chain LA residue 110 LYS Chi-restraints excluded: chain LA residue 160 LEU Chi-restraints excluded: chain LA residue 182 SER Chi-restraints excluded: chain LA residue 183 GLU Chi-restraints excluded: chain MA residue 31 ILE Chi-restraints excluded: chain MA residue 110 LYS Chi-restraints excluded: chain MA residue 154 SER Chi-restraints excluded: chain MA residue 232 ILE Chi-restraints excluded: chain NA residue 31 ILE Chi-restraints excluded: chain NA residue 210 ASP Chi-restraints excluded: chain NA residue 232 ILE Chi-restraints excluded: chain NA residue 258 GLU Chi-restraints excluded: chain OA residue 29 ARG Chi-restraints excluded: chain OA residue 58 VAL Chi-restraints excluded: chain OA residue 110 LYS Chi-restraints excluded: chain OA residue 210 ASP Chi-restraints excluded: chain OA residue 215 LEU Chi-restraints excluded: chain OA residue 243 ARG Chi-restraints excluded: chain PA residue 31 ILE Chi-restraints excluded: chain PA residue 58 VAL Chi-restraints excluded: chain QA residue 31 ILE Chi-restraints excluded: chain QA residue 58 VAL Chi-restraints excluded: chain QA residue 102 GLU Chi-restraints excluded: chain QA residue 110 LYS Chi-restraints excluded: chain QA residue 165 VAL Chi-restraints excluded: chain QA residue 202 ASP Chi-restraints excluded: chain RA residue 1 MET Chi-restraints excluded: chain RA residue 29 ARG Chi-restraints excluded: chain RA residue 31 ILE Chi-restraints excluded: chain RA residue 58 VAL Chi-restraints excluded: chain RA residue 165 VAL Chi-restraints excluded: chain RA residue 232 ILE Chi-restraints excluded: chain SA residue 31 ILE Chi-restraints excluded: chain SA residue 58 VAL Chi-restraints excluded: chain SA residue 63 ASN Chi-restraints excluded: chain SA residue 210 ASP Chi-restraints excluded: chain TA residue 29 ARG Chi-restraints excluded: chain TA residue 102 GLU Chi-restraints excluded: chain TA residue 151 ASP Chi-restraints excluded: chain TA residue 165 VAL Chi-restraints excluded: chain TA residue 210 ASP Chi-restraints excluded: chain UA residue 1 MET Chi-restraints excluded: chain UA residue 29 ARG Chi-restraints excluded: chain UA residue 54 ARG Chi-restraints excluded: chain UA residue 58 VAL Chi-restraints excluded: chain VA residue 31 ILE Chi-restraints excluded: chain VA residue 58 VAL Chi-restraints excluded: chain VA residue 102 GLU Chi-restraints excluded: chain VA residue 110 LYS Chi-restraints excluded: chain VA residue 230 VAL Chi-restraints excluded: chain WA residue 1 MET Chi-restraints excluded: chain WA residue 31 ILE Chi-restraints excluded: chain WA residue 58 VAL Chi-restraints excluded: chain WA residue 165 VAL Chi-restraints excluded: chain WA residue 183 GLU Chi-restraints excluded: chain XA residue 58 VAL Chi-restraints excluded: chain XA residue 63 ASN Chi-restraints excluded: chain XA residue 210 ASP Chi-restraints excluded: chain YA residue 29 ARG Chi-restraints excluded: chain YA residue 58 VAL Chi-restraints excluded: chain YA residue 62 THR Chi-restraints excluded: chain YA residue 110 LYS Chi-restraints excluded: chain YA residue 210 ASP Chi-restraints excluded: chain YA residue 215 LEU Chi-restraints excluded: chain YA residue 243 ARG Chi-restraints excluded: chain ZA residue 31 ILE Chi-restraints excluded: chain ZA residue 58 VAL Chi-restraints excluded: chain AB residue 31 ILE Chi-restraints excluded: chain AB residue 58 VAL Chi-restraints excluded: chain AB residue 102 GLU Chi-restraints excluded: chain AB residue 110 LYS Chi-restraints excluded: chain AB residue 165 VAL Chi-restraints excluded: chain BB residue 1 MET Chi-restraints excluded: chain BB residue 31 ILE Chi-restraints excluded: chain BB residue 58 VAL Chi-restraints excluded: chain BB residue 165 VAL Chi-restraints excluded: chain CB residue 31 ILE Chi-restraints excluded: chain CB residue 58 VAL Chi-restraints excluded: chain CB residue 63 ASN Chi-restraints excluded: chain CB residue 165 VAL Chi-restraints excluded: chain CB residue 202 ASP Chi-restraints excluded: chain CB residue 210 ASP Chi-restraints excluded: chain DB residue 29 ARG Chi-restraints excluded: chain DB residue 31 ILE Chi-restraints excluded: chain DB residue 151 ASP Chi-restraints excluded: chain DB residue 160 LEU Chi-restraints excluded: chain DB residue 165 VAL Chi-restraints excluded: chain DB residue 202 ASP Chi-restraints excluded: chain EB residue 54 ARG Chi-restraints excluded: chain EB residue 58 VAL Chi-restraints excluded: chain EB residue 151 ASP Chi-restraints excluded: chain EB residue 210 ASP Chi-restraints excluded: chain FB residue 31 ILE Chi-restraints excluded: chain FB residue 58 VAL Chi-restraints excluded: chain FB residue 102 GLU Chi-restraints excluded: chain FB residue 202 ASP Chi-restraints excluded: chain GB residue 31 ILE Chi-restraints excluded: chain GB residue 58 VAL Chi-restraints excluded: chain GB residue 165 VAL Chi-restraints excluded: chain HB residue 58 VAL Chi-restraints excluded: chain HB residue 63 ASN Chi-restraints excluded: chain HB residue 165 VAL Chi-restraints excluded: chain HB residue 202 ASP Chi-restraints excluded: chain HB residue 210 ASP Chi-restraints excluded: chain HB residue 258 GLU Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1560 random chunks: chunk 930 optimal weight: 9.9990 chunk 600 optimal weight: 5.9990 chunk 898 optimal weight: 8.9990 chunk 452 optimal weight: 0.6980 chunk 295 optimal weight: 4.9990 chunk 291 optimal weight: 9.9990 chunk 955 optimal weight: 1.9990 chunk 1024 optimal weight: 1.9990 chunk 743 optimal weight: 5.9990 chunk 140 optimal weight: 3.9990 chunk 1181 optimal weight: 10.0000 overall best weight: 2.7388 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 196 ASN C 155 GLN F 196 ASN J 155 GLN J 196 ASN K 155 GLN K 196 ASN L 155 GLN O 155 GLN O 196 ASN P 196 ASN U 196 ASN W 155 GLN Y 155 GLN Z 196 ASN BA 155 GLN DA 155 GLN EA 196 ASN HA 155 GLN IA 196 ASN JA 196 ASN LA 225 GLN NA 155 GLN NA 196 ASN OA 196 ASN PA 155 GLN SA 155 GLN SA 196 ASN TA 196 ASN UA 155 GLN VA 196 ASN XA 155 GLN YA 196 ASN ZA 155 GLN AB 155 GLN CB 155 GLN CB 196 ASN DB 196 ASN EB 155 GLN FB 196 ASN GB 196 ASN HB 155 GLN HB 196 ASN Total number of N/Q/H flips: 43 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8399 moved from start: 0.2432 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.040 124440 Z= 0.226 Angle : 0.520 7.529 169680 Z= 0.274 Chirality : 0.041 0.172 19800 Planarity : 0.004 0.051 22200 Dihedral : 4.952 54.892 17507 Min Nonbonded Distance : 2.127 Molprobity Statistics. All-atom Clashscore : 5.37 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.89 % Favored : 98.11 % Rotamer: Outliers : 3.10 % Allowed : 15.03 % Favored : 81.87 % 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: 1.85 (0.07), residues: 15780 helix: 1.87 (0.07), residues: 5400 sheet: 0.85 (0.08), residues: 3600 loop : 1.10 (0.09), residues: 6780 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.001 TRPMA 101 HIS 0.003 0.001 HISNA 237 PHE 0.013 0.001 PHEKA 120 TYR 0.009 0.001 TYRYA 189 ARG 0.008 0.000 ARGXA 192 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 31560 Ramachandran restraints generated. 15780 Oldfield, 0 Emsley, 15780 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 31560 Ramachandran restraints generated. 15780 Oldfield, 0 Emsley, 15780 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3161 residues out of total 13080 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 406 poor density : 2755 time to evaluate : 10.396 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: A 29 ARG cc_start: 0.8508 (OUTLIER) cc_final: 0.8030 (tpm-80) REVERT: D 102 GLU cc_start: 0.7855 (OUTLIER) cc_final: 0.7316 (tm-30) REVERT: E 194 HIS cc_start: 0.7578 (m170) cc_final: 0.7323 (m90) REVERT: F 29 ARG cc_start: 0.8484 (OUTLIER) cc_final: 0.8231 (tpt170) REVERT: G 29 ARG cc_start: 0.8532 (OUTLIER) cc_final: 0.8058 (tpm-80) REVERT: I 102 GLU cc_start: 0.7664 (OUTLIER) cc_final: 0.7272 (tm-30) REVERT: K 29 ARG cc_start: 0.8475 (OUTLIER) cc_final: 0.8209 (tpt170) REVERT: L 29 ARG cc_start: 0.8544 (OUTLIER) cc_final: 0.8063 (tpm-80) REVERT: L 105 LYS cc_start: 0.8729 (OUTLIER) cc_final: 0.8527 (mtpp) REVERT: P 29 ARG cc_start: 0.8487 (OUTLIER) cc_final: 0.8030 (tpm-80) REVERT: Q 1 MET cc_start: 0.7532 (OUTLIER) cc_final: 0.7119 (ptp) REVERT: S 102 GLU cc_start: 0.7811 (OUTLIER) cc_final: 0.7313 (tm-30) REVERT: T 29 ARG cc_start: 0.8452 (OUTLIER) cc_final: 0.8218 (tpt90) REVERT: T 194 HIS cc_start: 0.7546 (m170) cc_final: 0.7331 (m90) REVERT: V 1 MET cc_start: 0.7473 (OUTLIER) cc_final: 0.7124 (ptp) REVERT: X 29 ARG cc_start: 0.8494 (OUTLIER) cc_final: 0.7684 (tpm-80) REVERT: CA 29 ARG cc_start: 0.8442 (OUTLIER) cc_final: 0.7740 (tpm-80) REVERT: EA 29 ARG cc_start: 0.8555 (OUTLIER) cc_final: 0.8297 (tpm-80) REVERT: FA 54 ARG cc_start: 0.7986 (OUTLIER) cc_final: 0.7738 (mtt-85) REVERT: GA 29 ARG cc_start: 0.8552 (OUTLIER) cc_final: 0.8000 (tpm-80) REVERT: GA 105 LYS cc_start: 0.8869 (OUTLIER) cc_final: 0.8605 (mtpp) REVERT: GA 183 GLU cc_start: 0.7578 (OUTLIER) cc_final: 0.6899 (mp0) REVERT: IA 1 MET cc_start: 0.7585 (ptp) cc_final: 0.7280 (ptp) REVERT: IA 29 ARG cc_start: 0.8579 (OUTLIER) cc_final: 0.8198 (tpm-80) REVERT: IA 258 GLU cc_start: 0.8030 (OUTLIER) cc_final: 0.7001 (pp20) REVERT: LA 105 LYS cc_start: 0.8832 (OUTLIER) cc_final: 0.8577 (mtpp) REVERT: OA 29 ARG cc_start: 0.8521 (OUTLIER) cc_final: 0.8178 (tpt170) REVERT: QA 183 GLU cc_start: 0.7512 (OUTLIER) cc_final: 0.7193 (mp0) REVERT: RA 29 ARG cc_start: 0.8383 (OUTLIER) cc_final: 0.7685 (tpm-80) REVERT: TA 29 ARG cc_start: 0.8372 (OUTLIER) cc_final: 0.8156 (tpt170) REVERT: TA 102 GLU cc_start: 0.7544 (OUTLIER) cc_final: 0.7238 (tm-30) REVERT: UA 1 MET cc_start: 0.7498 (OUTLIER) cc_final: 0.7224 (mtp) REVERT: UA 54 ARG cc_start: 0.7989 (OUTLIER) cc_final: 0.7714 (mtt-85) REVERT: YA 29 ARG cc_start: 0.8546 (OUTLIER) cc_final: 0.8205 (tpt170) REVERT: AB 183 GLU cc_start: 0.7527 (OUTLIER) cc_final: 0.7128 (mp0) REVERT: DB 29 ARG cc_start: 0.8382 (OUTLIER) cc_final: 0.8154 (tpt170) REVERT: EB 54 ARG cc_start: 0.7940 (OUTLIER) cc_final: 0.7680 (mtt-85) REVERT: HB 258 GLU cc_start: 0.7956 (OUTLIER) cc_final: 0.6823 (pp20) outliers start: 406 outliers final: 278 residues processed: 2933 average time/residue: 1.9158 time to fit residues: 7831.0460 Evaluate side-chains 3055 residues out of total 13080 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 313 poor density : 2742 time to evaluate : 10.229 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 29 ARG Chi-restraints excluded: chain A residue 58 VAL Chi-restraints excluded: chain A residue 62 THR Chi-restraints excluded: chain A residue 202 ASP Chi-restraints excluded: chain B residue 31 ILE Chi-restraints excluded: chain B residue 58 VAL Chi-restraints excluded: chain B residue 160 LEU Chi-restraints excluded: chain B residue 210 ASP Chi-restraints excluded: chain C residue 31 ILE Chi-restraints excluded: chain C residue 58 VAL Chi-restraints excluded: chain C residue 59 LYS Chi-restraints excluded: chain C residue 102 GLU Chi-restraints excluded: chain C residue 165 VAL Chi-restraints excluded: chain C residue 196 ASN Chi-restraints excluded: chain D residue 31 ILE Chi-restraints excluded: chain D residue 58 VAL Chi-restraints excluded: chain D residue 102 GLU Chi-restraints excluded: chain D residue 165 VAL Chi-restraints excluded: chain E residue 58 VAL Chi-restraints excluded: chain E residue 63 ASN Chi-restraints excluded: chain E residue 160 LEU Chi-restraints excluded: chain E residue 210 ASP Chi-restraints excluded: chain F residue 29 ARG Chi-restraints excluded: chain F residue 31 ILE Chi-restraints excluded: chain F residue 62 THR Chi-restraints excluded: chain F residue 165 VAL Chi-restraints excluded: chain F residue 202 ASP Chi-restraints excluded: chain F residue 210 ASP Chi-restraints excluded: chain G residue 29 ARG Chi-restraints excluded: chain G residue 31 ILE Chi-restraints excluded: chain G residue 58 VAL Chi-restraints excluded: chain G residue 210 ASP Chi-restraints excluded: chain H residue 31 ILE Chi-restraints excluded: chain H residue 58 VAL Chi-restraints excluded: chain H residue 102 GLU Chi-restraints excluded: chain H residue 110 LYS Chi-restraints excluded: chain H residue 165 VAL Chi-restraints excluded: chain H residue 183 GLU Chi-restraints excluded: chain H residue 202 ASP Chi-restraints excluded: chain H residue 215 LEU Chi-restraints excluded: chain I residue 31 ILE Chi-restraints excluded: chain I residue 58 VAL Chi-restraints excluded: chain I residue 63 ASN Chi-restraints excluded: chain I residue 102 GLU Chi-restraints excluded: chain I residue 110 LYS Chi-restraints excluded: chain I residue 154 SER Chi-restraints excluded: chain I residue 210 ASP Chi-restraints excluded: chain J residue 31 ILE Chi-restraints excluded: chain J residue 58 VAL Chi-restraints excluded: chain J residue 63 ASN Chi-restraints excluded: chain J residue 99 SER Chi-restraints excluded: chain J residue 182 SER Chi-restraints excluded: chain J residue 202 ASP Chi-restraints excluded: chain J residue 210 ASP Chi-restraints excluded: chain J residue 239 THR Chi-restraints excluded: chain K residue 29 ARG Chi-restraints excluded: chain K residue 31 ILE Chi-restraints excluded: chain K residue 62 THR Chi-restraints excluded: chain K residue 165 VAL Chi-restraints excluded: chain K residue 202 ASP Chi-restraints excluded: chain L residue 29 ARG Chi-restraints excluded: chain L residue 31 ILE Chi-restraints excluded: chain L residue 58 VAL Chi-restraints excluded: chain L residue 105 LYS Chi-restraints excluded: chain L residue 210 ASP Chi-restraints excluded: chain M residue 31 ILE Chi-restraints excluded: chain M residue 58 VAL Chi-restraints excluded: chain M residue 183 GLU Chi-restraints excluded: chain M residue 202 ASP Chi-restraints excluded: chain N residue 31 ILE Chi-restraints excluded: chain N residue 58 VAL Chi-restraints excluded: chain N residue 105 LYS Chi-restraints excluded: chain N residue 210 ASP Chi-restraints excluded: chain O residue 31 ILE Chi-restraints excluded: chain O residue 58 VAL Chi-restraints excluded: chain O residue 99 SER Chi-restraints excluded: chain O residue 182 SER Chi-restraints excluded: chain O residue 202 ASP Chi-restraints excluded: chain O residue 210 ASP Chi-restraints excluded: chain O residue 239 THR Chi-restraints excluded: chain P residue 29 ARG Chi-restraints excluded: chain P residue 58 VAL Chi-restraints excluded: chain P residue 202 ASP Chi-restraints excluded: chain P residue 210 ASP Chi-restraints excluded: chain Q residue 1 MET Chi-restraints excluded: chain Q residue 31 ILE Chi-restraints excluded: chain Q residue 58 VAL Chi-restraints excluded: chain Q residue 160 LEU Chi-restraints excluded: chain Q residue 210 ASP Chi-restraints excluded: chain R residue 31 ILE Chi-restraints excluded: chain R residue 58 VAL Chi-restraints excluded: chain R residue 102 GLU Chi-restraints excluded: chain R residue 165 VAL Chi-restraints excluded: chain S residue 31 ILE Chi-restraints excluded: chain S residue 58 VAL Chi-restraints excluded: chain S residue 102 GLU Chi-restraints excluded: chain S residue 110 LYS Chi-restraints excluded: chain S residue 160 LEU Chi-restraints excluded: chain T residue 29 ARG Chi-restraints excluded: chain T residue 58 VAL Chi-restraints excluded: chain T residue 63 ASN Chi-restraints excluded: chain T residue 160 LEU Chi-restraints excluded: chain T residue 210 ASP Chi-restraints excluded: chain U residue 8 LEU Chi-restraints excluded: chain U residue 31 ILE Chi-restraints excluded: chain U residue 165 VAL Chi-restraints excluded: chain U residue 202 ASP Chi-restraints excluded: chain U residue 210 ASP Chi-restraints excluded: chain V residue 1 MET Chi-restraints excluded: chain V residue 31 ILE Chi-restraints excluded: chain V residue 58 VAL Chi-restraints excluded: chain V residue 160 LEU Chi-restraints excluded: chain V residue 165 VAL Chi-restraints excluded: chain V residue 185 SER Chi-restraints excluded: chain V residue 210 ASP Chi-restraints excluded: chain W residue 31 ILE Chi-restraints excluded: chain W residue 58 VAL Chi-restraints excluded: chain W residue 102 GLU Chi-restraints excluded: chain W residue 110 LYS Chi-restraints excluded: chain W residue 165 VAL Chi-restraints excluded: chain W residue 196 ASN Chi-restraints excluded: chain X residue 29 ARG Chi-restraints excluded: chain X residue 31 ILE Chi-restraints excluded: chain X residue 58 VAL Chi-restraints excluded: chain X residue 165 VAL Chi-restraints excluded: chain Y residue 58 VAL Chi-restraints excluded: chain Y residue 63 ASN Chi-restraints excluded: chain Y residue 160 LEU Chi-restraints excluded: chain Y residue 165 VAL Chi-restraints excluded: chain Y residue 210 ASP Chi-restraints excluded: chain Y residue 239 THR Chi-restraints excluded: chain Z residue 31 ILE Chi-restraints excluded: chain Z residue 62 THR Chi-restraints excluded: chain Z residue 165 VAL Chi-restraints excluded: chain Z residue 202 ASP Chi-restraints excluded: chain Z residue 210 ASP Chi-restraints excluded: chain AA residue 31 ILE Chi-restraints excluded: chain AA residue 58 VAL Chi-restraints excluded: chain AA residue 165 VAL Chi-restraints excluded: chain AA residue 185 SER Chi-restraints excluded: chain AA residue 210 ASP Chi-restraints excluded: chain BA residue 1 MET Chi-restraints excluded: chain BA residue 31 ILE Chi-restraints excluded: chain BA residue 58 VAL Chi-restraints excluded: chain BA residue 102 GLU Chi-restraints excluded: chain BA residue 165 VAL Chi-restraints excluded: chain CA residue 1 MET Chi-restraints excluded: chain CA residue 29 ARG Chi-restraints excluded: chain CA residue 31 ILE Chi-restraints excluded: chain CA residue 58 VAL Chi-restraints excluded: chain CA residue 165 VAL Chi-restraints excluded: chain DA residue 58 VAL Chi-restraints excluded: chain DA residue 63 ASN Chi-restraints excluded: chain DA residue 202 ASP Chi-restraints excluded: chain DA residue 210 ASP Chi-restraints excluded: chain DA residue 239 THR Chi-restraints excluded: chain EA residue 29 ARG Chi-restraints excluded: chain EA residue 58 VAL Chi-restraints excluded: chain EA residue 160 LEU Chi-restraints excluded: chain EA residue 165 VAL Chi-restraints excluded: chain EA residue 202 ASP Chi-restraints excluded: chain EA residue 210 ASP Chi-restraints excluded: chain FA residue 31 ILE Chi-restraints excluded: chain FA residue 54 ARG Chi-restraints excluded: chain FA residue 58 VAL Chi-restraints excluded: chain FA residue 154 SER Chi-restraints excluded: chain GA residue 1 MET Chi-restraints excluded: chain GA residue 29 ARG Chi-restraints excluded: chain GA residue 31 ILE Chi-restraints excluded: chain GA residue 58 VAL Chi-restraints excluded: chain GA residue 102 GLU Chi-restraints excluded: chain GA residue 105 LYS Chi-restraints excluded: chain GA residue 110 LYS Chi-restraints excluded: chain GA residue 160 LEU Chi-restraints excluded: chain GA residue 165 VAL Chi-restraints excluded: chain GA residue 183 GLU Chi-restraints excluded: chain HA residue 31 ILE Chi-restraints excluded: chain HA residue 58 VAL Chi-restraints excluded: chain HA residue 110 LYS Chi-restraints excluded: chain HA residue 154 SER Chi-restraints excluded: chain HA residue 165 VAL Chi-restraints excluded: chain IA residue 29 ARG Chi-restraints excluded: chain IA residue 31 ILE Chi-restraints excluded: chain IA residue 165 VAL Chi-restraints excluded: chain IA residue 210 ASP Chi-restraints excluded: chain IA residue 243 ARG Chi-restraints excluded: chain IA residue 258 GLU Chi-restraints excluded: chain JA residue 58 VAL Chi-restraints excluded: chain JA residue 160 LEU Chi-restraints excluded: chain JA residue 165 VAL Chi-restraints excluded: chain JA residue 202 ASP Chi-restraints excluded: chain JA residue 210 ASP Chi-restraints excluded: chain KA residue 31 ILE Chi-restraints excluded: chain KA residue 58 VAL Chi-restraints excluded: chain KA residue 154 SER Chi-restraints excluded: chain LA residue 1 MET Chi-restraints excluded: chain LA residue 31 ILE Chi-restraints excluded: chain LA residue 58 VAL Chi-restraints excluded: chain LA residue 99 SER Chi-restraints excluded: chain LA residue 102 GLU Chi-restraints excluded: chain LA residue 105 LYS Chi-restraints excluded: chain LA residue 110 LYS Chi-restraints excluded: chain LA residue 160 LEU Chi-restraints excluded: chain LA residue 165 VAL Chi-restraints excluded: chain LA residue 182 SER Chi-restraints excluded: chain MA residue 31 ILE Chi-restraints excluded: chain MA residue 110 LYS Chi-restraints excluded: chain MA residue 154 SER Chi-restraints excluded: chain MA residue 232 ILE Chi-restraints excluded: chain NA residue 31 ILE Chi-restraints excluded: chain NA residue 210 ASP Chi-restraints excluded: chain NA residue 232 ILE Chi-restraints excluded: chain OA residue 29 ARG Chi-restraints excluded: chain OA residue 62 THR Chi-restraints excluded: chain OA residue 110 LYS Chi-restraints excluded: chain OA residue 210 ASP Chi-restraints excluded: chain OA residue 215 LEU Chi-restraints excluded: chain OA residue 243 ARG Chi-restraints excluded: chain PA residue 31 ILE Chi-restraints excluded: chain PA residue 58 VAL Chi-restraints excluded: chain PA residue 210 ASP Chi-restraints excluded: chain QA residue 31 ILE Chi-restraints excluded: chain QA residue 58 VAL Chi-restraints excluded: chain QA residue 102 GLU Chi-restraints excluded: chain QA residue 110 LYS Chi-restraints excluded: chain QA residue 165 VAL Chi-restraints excluded: chain QA residue 183 GLU Chi-restraints excluded: chain RA residue 1 MET Chi-restraints excluded: chain RA residue 29 ARG Chi-restraints excluded: chain RA residue 31 ILE Chi-restraints excluded: chain RA residue 58 VAL Chi-restraints excluded: chain RA residue 165 VAL Chi-restraints excluded: chain RA residue 232 ILE Chi-restraints excluded: chain SA residue 31 ILE Chi-restraints excluded: chain SA residue 58 VAL Chi-restraints excluded: chain SA residue 63 ASN Chi-restraints excluded: chain SA residue 165 VAL Chi-restraints excluded: chain SA residue 210 ASP Chi-restraints excluded: chain TA residue 29 ARG Chi-restraints excluded: chain TA residue 102 GLU Chi-restraints excluded: chain TA residue 151 ASP Chi-restraints excluded: chain TA residue 165 VAL Chi-restraints excluded: chain TA residue 210 ASP Chi-restraints excluded: chain UA residue 1 MET Chi-restraints excluded: chain UA residue 54 ARG Chi-restraints excluded: chain UA residue 58 VAL Chi-restraints excluded: chain UA residue 151 ASP Chi-restraints excluded: chain UA residue 160 LEU Chi-restraints excluded: chain UA residue 210 ASP Chi-restraints excluded: chain VA residue 31 ILE Chi-restraints excluded: chain VA residue 58 VAL Chi-restraints excluded: chain VA residue 102 GLU Chi-restraints excluded: chain VA residue 110 LYS Chi-restraints excluded: chain VA residue 202 ASP Chi-restraints excluded: chain VA residue 230 VAL Chi-restraints excluded: chain WA residue 31 ILE Chi-restraints excluded: chain WA residue 58 VAL Chi-restraints excluded: chain WA residue 110 LYS Chi-restraints excluded: chain WA residue 165 VAL Chi-restraints excluded: chain XA residue 58 VAL Chi-restraints excluded: chain XA residue 63 ASN Chi-restraints excluded: chain XA residue 210 ASP Chi-restraints excluded: chain YA residue 29 ARG Chi-restraints excluded: chain YA residue 62 THR Chi-restraints excluded: chain YA residue 110 LYS Chi-restraints excluded: chain YA residue 210 ASP Chi-restraints excluded: chain YA residue 215 LEU Chi-restraints excluded: chain YA residue 243 ARG Chi-restraints excluded: chain ZA residue 31 ILE Chi-restraints excluded: chain ZA residue 58 VAL Chi-restraints excluded: chain ZA residue 154 SER Chi-restraints excluded: chain AB residue 31 ILE Chi-restraints excluded: chain AB residue 58 VAL Chi-restraints excluded: chain AB residue 102 GLU Chi-restraints excluded: chain AB residue 110 LYS Chi-restraints excluded: chain AB residue 165 VAL Chi-restraints excluded: chain AB residue 183 GLU Chi-restraints excluded: chain BB residue 1 MET Chi-restraints excluded: chain BB residue 31 ILE Chi-restraints excluded: chain BB residue 58 VAL Chi-restraints excluded: chain BB residue 165 VAL Chi-restraints excluded: chain CB residue 31 ILE Chi-restraints excluded: chain CB residue 58 VAL Chi-restraints excluded: chain CB residue 63 ASN Chi-restraints excluded: chain CB residue 165 VAL Chi-restraints excluded: chain CB residue 202 ASP Chi-restraints excluded: chain CB residue 210 ASP Chi-restraints excluded: chain DB residue 29 ARG Chi-restraints excluded: chain DB residue 31 ILE Chi-restraints excluded: chain DB residue 151 ASP Chi-restraints excluded: chain DB residue 160 LEU Chi-restraints excluded: chain DB residue 165 VAL Chi-restraints excluded: chain DB residue 202 ASP Chi-restraints excluded: chain EB residue 54 ARG Chi-restraints excluded: chain EB residue 58 VAL Chi-restraints excluded: chain EB residue 151 ASP Chi-restraints excluded: chain EB residue 210 ASP Chi-restraints excluded: chain FB residue 31 ILE Chi-restraints excluded: chain FB residue 58 VAL Chi-restraints excluded: chain FB residue 102 GLU Chi-restraints excluded: chain FB residue 110 LYS Chi-restraints excluded: chain FB residue 202 ASP Chi-restraints excluded: chain GB residue 1 MET Chi-restraints excluded: chain GB residue 31 ILE Chi-restraints excluded: chain GB residue 58 VAL Chi-restraints excluded: chain GB residue 165 VAL Chi-restraints excluded: chain HB residue 31 ILE Chi-restraints excluded: chain HB residue 58 VAL Chi-restraints excluded: chain HB residue 63 ASN Chi-restraints excluded: chain HB residue 165 VAL Chi-restraints excluded: chain HB residue 202 ASP Chi-restraints excluded: chain HB residue 210 ASP Chi-restraints excluded: chain HB residue 258 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: 0.0980 chunk 1314 optimal weight: 0.6980 chunk 1401 optimal weight: 0.9990 chunk 843 optimal weight: 9.9990 chunk 610 optimal weight: 10.0000 chunk 1100 optimal weight: 9.9990 chunk 429 optimal weight: 2.9990 chunk 1266 optimal weight: 0.4980 chunk 1325 optimal weight: 5.9990 chunk 1396 optimal weight: 6.9990 overall best weight: 1.0584 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 196 ASN F 196 ASN I 196 ASN J 155 GLN J 196 ASN K 155 GLN K 196 ASN N 196 ASN O 155 GLN O 196 ASN P 196 ASN U 196 ASN W 155 GLN Y 155 GLN Z 196 ASN BA 155 GLN DA 155 GLN DA 196 ASN EA 196 ASN HA 155 GLN IA 196 ASN JA 196 ASN NA 155 GLN NA 196 ASN OA 196 ASN PA 155 GLN SA 155 GLN SA 196 ASN TA 196 ASN UA 155 GLN VA 196 ASN WA 196 ASN XA 155 GLN YA 196 ASN ZA 155 GLN AB 155 GLN CB 155 GLN CB 196 ASN DB 196 ASN EB 155 GLN FB 196 ASN GB 196 ASN HB 155 GLN HB 196 ASN Total number of N/Q/H flips: 44 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8356 moved from start: 0.2526 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.041 124440 Z= 0.140 Angle : 0.475 8.454 169680 Z= 0.247 Chirality : 0.040 0.155 19800 Planarity : 0.003 0.050 22200 Dihedral : 4.523 51.975 17507 Min Nonbonded Distance : 2.156 Molprobity Statistics. All-atom Clashscore : 5.21 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.72 % Favored : 98.28 % Rotamer: Outliers : 2.45 % Allowed : 15.76 % Favored : 81.79 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 2.02 (0.07), residues: 15780 helix: 2.10 (0.07), residues: 5400 sheet: 0.90 (0.09), residues: 3600 loop : 1.16 (0.09), residues: 6780 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.001 TRP I 101 HIS 0.003 0.001 HIS E 237 PHE 0.009 0.001 PHEKA 120 TYR 0.011 0.001 TYR O 169 ARG 0.010 0.000 ARGXA 192 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 31560 Ramachandran restraints generated. 15780 Oldfield, 0 Emsley, 15780 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 31560 Ramachandran restraints generated. 15780 Oldfield, 0 Emsley, 15780 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3233 residues out of total 13080 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 321 poor density : 2912 time to evaluate : 10.305 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 29 ARG cc_start: 0.8474 (OUTLIER) cc_final: 0.7994 (tpm-80) REVERT: C 155 GLN cc_start: 0.8228 (mt0) cc_final: 0.8001 (mt0) REVERT: D 102 GLU cc_start: 0.7797 (OUTLIER) cc_final: 0.7274 (tm-30) REVERT: E 194 HIS cc_start: 0.7545 (m170) cc_final: 0.7289 (m90) REVERT: F 29 ARG cc_start: 0.8425 (OUTLIER) cc_final: 0.8169 (tpt170) REVERT: G 29 ARG cc_start: 0.8504 (OUTLIER) cc_final: 0.8039 (tpm-80) REVERT: K 29 ARG cc_start: 0.8418 (OUTLIER) cc_final: 0.8151 (tpt170) REVERT: L 29 ARG cc_start: 0.8513 (OUTLIER) cc_final: 0.8049 (tpm-80) REVERT: P 29 ARG cc_start: 0.8439 (OUTLIER) cc_final: 0.7979 (tpm-80) REVERT: T 29 ARG cc_start: 0.8419 (OUTLIER) cc_final: 0.8190 (tpt90) REVERT: T 194 HIS cc_start: 0.7533 (m170) cc_final: 0.7269 (m90) REVERT: X 29 ARG cc_start: 0.8474 (OUTLIER) cc_final: 0.7732 (tpm-80) REVERT: CA 29 ARG cc_start: 0.8408 (OUTLIER) cc_final: 0.7705 (tpm-80) REVERT: DA 1 MET cc_start: 0.7428 (ptp) cc_final: 0.7088 (ptp) REVERT: EA 29 ARG cc_start: 0.8529 (OUTLIER) cc_final: 0.8278 (tpm-80) REVERT: FA 54 ARG cc_start: 0.7953 (OUTLIER) cc_final: 0.7715 (mtt-85) REVERT: GA 29 ARG cc_start: 0.8528 (OUTLIER) cc_final: 0.7973 (tpm-80) REVERT: IA 29 ARG cc_start: 0.8537 (OUTLIER) cc_final: 0.8178 (tpm-80) REVERT: IA 258 GLU cc_start: 0.7935 (OUTLIER) cc_final: 0.6592 (pp20) REVERT: JA 29 ARG cc_start: 0.8561 (OUTLIER) cc_final: 0.8296 (tpm-80) REVERT: KA 1 MET cc_start: 0.7535 (OUTLIER) cc_final: 0.7294 (mtm) REVERT: LA 105 LYS cc_start: 0.8810 (OUTLIER) cc_final: 0.8560 (mtpp) REVERT: NA 258 GLU cc_start: 0.7915 (OUTLIER) cc_final: 0.6640 (pp20) REVERT: OA 29 ARG cc_start: 0.8476 (OUTLIER) cc_final: 0.8113 (tpt170) REVERT: QA 183 GLU cc_start: 0.7477 (OUTLIER) cc_final: 0.7068 (mp0) REVERT: RA 29 ARG cc_start: 0.8337 (OUTLIER) cc_final: 0.7670 (tpm-80) REVERT: SA 155 GLN cc_start: 0.8201 (mt0) cc_final: 0.7989 (mt0) REVERT: TA 29 ARG cc_start: 0.8334 (OUTLIER) cc_final: 0.8123 (tpt170) REVERT: TA 102 GLU cc_start: 0.7517 (OUTLIER) cc_final: 0.7243 (tm-30) REVERT: UA 29 ARG cc_start: 0.8407 (OUTLIER) cc_final: 0.7360 (tpm-80) REVERT: YA 29 ARG cc_start: 0.8505 (OUTLIER) cc_final: 0.8113 (tpt170) REVERT: AB 183 GLU cc_start: 0.7497 (OUTLIER) cc_final: 0.6961 (mp0) REVERT: CB 155 GLN cc_start: 0.8165 (mt0) cc_final: 0.7948 (mt0) REVERT: DB 29 ARG cc_start: 0.8363 (OUTLIER) cc_final: 0.8124 (tpt170) REVERT: HB 258 GLU cc_start: 0.7845 (OUTLIER) cc_final: 0.6433 (pp20) outliers start: 321 outliers final: 193 residues processed: 3063 average time/residue: 1.8458 time to fit residues: 7907.0342 Evaluate side-chains 3041 residues out of total 13080 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 222 poor density : 2819 time to evaluate : 10.175 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 29 ARG Chi-restraints excluded: chain A residue 58 VAL Chi-restraints excluded: chain A residue 62 THR Chi-restraints excluded: chain A residue 97 LYS Chi-restraints excluded: chain A residue 202 ASP Chi-restraints excluded: chain B residue 31 ILE Chi-restraints excluded: chain B residue 58 VAL Chi-restraints excluded: chain B residue 160 LEU Chi-restraints excluded: chain B residue 210 ASP Chi-restraints excluded: chain C residue 31 ILE Chi-restraints excluded: chain C residue 58 VAL Chi-restraints excluded: chain C residue 165 VAL Chi-restraints excluded: chain D residue 102 GLU Chi-restraints excluded: chain D residue 210 ASP Chi-restraints excluded: chain E residue 63 ASN Chi-restraints excluded: chain E residue 160 LEU Chi-restraints excluded: chain F residue 29 ARG Chi-restraints excluded: chain F residue 31 ILE Chi-restraints excluded: chain F residue 62 THR Chi-restraints excluded: chain F residue 165 VAL Chi-restraints excluded: chain F residue 202 ASP Chi-restraints excluded: chain G residue 29 ARG Chi-restraints excluded: chain G residue 31 ILE Chi-restraints excluded: chain G residue 58 VAL Chi-restraints excluded: chain G residue 210 ASP Chi-restraints excluded: chain H residue 31 ILE Chi-restraints excluded: chain H residue 110 LYS Chi-restraints excluded: chain H residue 202 ASP Chi-restraints excluded: chain I residue 31 ILE Chi-restraints excluded: chain I residue 58 VAL Chi-restraints excluded: chain J residue 31 ILE Chi-restraints excluded: chain J residue 58 VAL Chi-restraints excluded: chain J residue 210 ASP Chi-restraints excluded: chain J residue 239 THR Chi-restraints excluded: chain K residue 29 ARG Chi-restraints excluded: chain K residue 31 ILE Chi-restraints excluded: chain K residue 62 THR Chi-restraints excluded: chain K residue 165 VAL Chi-restraints excluded: chain K residue 202 ASP Chi-restraints excluded: chain L residue 29 ARG Chi-restraints excluded: chain L residue 31 ILE Chi-restraints excluded: chain L residue 58 VAL Chi-restraints excluded: chain L residue 210 ASP Chi-restraints excluded: chain M residue 31 ILE Chi-restraints excluded: chain M residue 160 LEU Chi-restraints excluded: chain M residue 202 ASP Chi-restraints excluded: chain N residue 31 ILE Chi-restraints excluded: chain N residue 58 VAL Chi-restraints excluded: chain N residue 105 LYS Chi-restraints excluded: chain O residue 31 ILE Chi-restraints excluded: chain O residue 58 VAL Chi-restraints excluded: chain O residue 210 ASP Chi-restraints excluded: chain O residue 239 THR Chi-restraints excluded: chain P residue 29 ARG Chi-restraints excluded: chain P residue 202 ASP Chi-restraints excluded: chain Q residue 31 ILE Chi-restraints excluded: chain Q residue 58 VAL Chi-restraints excluded: chain Q residue 160 LEU Chi-restraints excluded: chain Q residue 210 ASP Chi-restraints excluded: chain R residue 31 ILE Chi-restraints excluded: chain R residue 58 VAL Chi-restraints excluded: chain R residue 59 LYS Chi-restraints excluded: chain R residue 102 GLU Chi-restraints excluded: chain R residue 165 VAL Chi-restraints excluded: chain S residue 31 ILE Chi-restraints excluded: chain S residue 110 LYS Chi-restraints excluded: chain S residue 160 LEU Chi-restraints excluded: chain T residue 29 ARG Chi-restraints excluded: chain T residue 63 ASN Chi-restraints excluded: chain T residue 160 LEU Chi-restraints excluded: chain U residue 8 LEU Chi-restraints excluded: chain U residue 31 ILE Chi-restraints excluded: chain U residue 165 VAL Chi-restraints excluded: chain U residue 202 ASP Chi-restraints excluded: chain U residue 210 ASP Chi-restraints excluded: chain V residue 31 ILE Chi-restraints excluded: chain V residue 58 VAL Chi-restraints excluded: chain V residue 160 LEU Chi-restraints excluded: chain V residue 165 VAL Chi-restraints excluded: chain V residue 185 SER Chi-restraints excluded: chain V residue 210 ASP Chi-restraints excluded: chain W residue 31 ILE Chi-restraints excluded: chain W residue 58 VAL Chi-restraints excluded: chain W residue 160 LEU Chi-restraints excluded: chain W residue 165 VAL Chi-restraints excluded: chain X residue 29 ARG Chi-restraints excluded: chain X residue 31 ILE Chi-restraints excluded: chain X residue 58 VAL Chi-restraints excluded: chain X residue 165 VAL Chi-restraints excluded: chain Y residue 58 VAL Chi-restraints excluded: chain Y residue 63 ASN Chi-restraints excluded: chain Y residue 160 LEU Chi-restraints excluded: chain Y residue 210 ASP Chi-restraints excluded: chain Y residue 239 THR Chi-restraints excluded: chain Z residue 31 ILE Chi-restraints excluded: chain Z residue 62 THR Chi-restraints excluded: chain Z residue 165 VAL Chi-restraints excluded: chain Z residue 202 ASP Chi-restraints excluded: chain Z residue 210 ASP Chi-restraints excluded: chain AA residue 31 ILE Chi-restraints excluded: chain AA residue 58 VAL Chi-restraints excluded: chain AA residue 210 ASP Chi-restraints excluded: chain BA residue 31 ILE Chi-restraints excluded: chain BA residue 58 VAL Chi-restraints excluded: chain BA residue 102 GLU Chi-restraints excluded: chain BA residue 160 LEU Chi-restraints excluded: chain BA residue 165 VAL Chi-restraints excluded: chain CA residue 1 MET Chi-restraints excluded: chain CA residue 29 ARG Chi-restraints excluded: chain CA residue 31 ILE Chi-restraints excluded: chain CA residue 58 VAL Chi-restraints excluded: chain CA residue 165 VAL Chi-restraints excluded: chain DA residue 58 VAL Chi-restraints excluded: chain DA residue 63 ASN Chi-restraints excluded: chain DA residue 202 ASP Chi-restraints excluded: chain DA residue 210 ASP Chi-restraints excluded: chain DA residue 239 THR Chi-restraints excluded: chain EA residue 29 ARG Chi-restraints excluded: chain EA residue 160 LEU Chi-restraints excluded: chain EA residue 165 VAL Chi-restraints excluded: chain EA residue 202 ASP Chi-restraints excluded: chain FA residue 31 ILE Chi-restraints excluded: chain FA residue 54 ARG Chi-restraints excluded: chain FA residue 58 VAL Chi-restraints excluded: chain FA residue 210 ASP Chi-restraints excluded: chain GA residue 29 ARG Chi-restraints excluded: chain GA residue 31 ILE Chi-restraints excluded: chain GA residue 58 VAL Chi-restraints excluded: chain GA residue 160 LEU Chi-restraints excluded: chain IA residue 29 ARG Chi-restraints excluded: chain IA residue 31 ILE Chi-restraints excluded: chain IA residue 158 SER Chi-restraints excluded: chain IA residue 165 VAL Chi-restraints excluded: chain IA residue 258 GLU Chi-restraints excluded: chain JA residue 29 ARG Chi-restraints excluded: chain JA residue 160 LEU Chi-restraints excluded: chain JA residue 165 VAL Chi-restraints excluded: chain JA residue 202 ASP Chi-restraints excluded: chain KA residue 1 MET Chi-restraints excluded: chain KA residue 31 ILE Chi-restraints excluded: chain KA residue 58 VAL Chi-restraints excluded: chain LA residue 31 ILE Chi-restraints excluded: chain LA residue 58 VAL Chi-restraints excluded: chain LA residue 99 SER Chi-restraints excluded: chain LA residue 105 LYS Chi-restraints excluded: chain LA residue 160 LEU Chi-restraints excluded: chain MA residue 110 LYS Chi-restraints excluded: chain NA residue 31 ILE Chi-restraints excluded: chain NA residue 165 VAL Chi-restraints excluded: chain NA residue 210 ASP Chi-restraints excluded: chain NA residue 232 ILE Chi-restraints excluded: chain NA residue 258 GLU Chi-restraints excluded: chain OA residue 29 ARG Chi-restraints excluded: chain OA residue 62 THR Chi-restraints excluded: chain OA residue 202 ASP Chi-restraints excluded: chain OA residue 210 ASP Chi-restraints excluded: chain OA residue 215 LEU Chi-restraints excluded: chain PA residue 31 ILE Chi-restraints excluded: chain PA residue 58 VAL Chi-restraints excluded: chain QA residue 31 ILE Chi-restraints excluded: chain QA residue 58 VAL Chi-restraints excluded: chain QA residue 102 GLU Chi-restraints excluded: chain QA residue 165 VAL Chi-restraints excluded: chain QA residue 183 GLU Chi-restraints excluded: chain RA residue 1 MET Chi-restraints excluded: chain RA residue 29 ARG Chi-restraints excluded: chain RA residue 31 ILE Chi-restraints excluded: chain RA residue 58 VAL Chi-restraints excluded: chain RA residue 165 VAL Chi-restraints excluded: chain RA residue 232 ILE Chi-restraints excluded: chain SA residue 31 ILE Chi-restraints excluded: chain SA residue 58 VAL Chi-restraints excluded: chain SA residue 63 ASN Chi-restraints excluded: chain SA residue 165 VAL Chi-restraints excluded: chain TA residue 29 ARG Chi-restraints excluded: chain TA residue 102 GLU Chi-restraints excluded: chain TA residue 165 VAL Chi-restraints excluded: chain TA residue 210 ASP Chi-restraints excluded: chain UA residue 29 ARG Chi-restraints excluded: chain UA residue 58 VAL Chi-restraints excluded: chain UA residue 160 LEU Chi-restraints excluded: chain VA residue 31 ILE Chi-restraints excluded: chain VA residue 58 VAL Chi-restraints excluded: chain VA residue 102 GLU Chi-restraints excluded: chain VA residue 230 VAL Chi-restraints excluded: chain WA residue 31 ILE Chi-restraints excluded: chain XA residue 63 ASN Chi-restraints excluded: chain XA residue 210 ASP Chi-restraints excluded: chain YA residue 29 ARG Chi-restraints excluded: chain YA residue 62 THR Chi-restraints excluded: chain YA residue 202 ASP Chi-restraints excluded: chain YA residue 210 ASP Chi-restraints excluded: chain YA residue 215 LEU Chi-restraints excluded: chain ZA residue 31 ILE Chi-restraints excluded: chain ZA residue 58 VAL Chi-restraints excluded: chain AB residue 31 ILE Chi-restraints excluded: chain AB residue 58 VAL Chi-restraints excluded: chain AB residue 102 GLU Chi-restraints excluded: chain AB residue 165 VAL Chi-restraints excluded: chain AB residue 183 GLU Chi-restraints excluded: chain BB residue 31 ILE Chi-restraints excluded: chain BB residue 58 VAL Chi-restraints excluded: chain CB residue 31 ILE Chi-restraints excluded: chain CB residue 58 VAL Chi-restraints excluded: chain CB residue 63 ASN Chi-restraints excluded: chain CB residue 210 ASP Chi-restraints excluded: chain DB residue 29 ARG Chi-restraints excluded: chain DB residue 31 ILE Chi-restraints excluded: chain DB residue 160 LEU Chi-restraints excluded: chain DB residue 165 VAL Chi-restraints excluded: chain DB residue 202 ASP Chi-restraints excluded: chain EB residue 58 VAL Chi-restraints excluded: chain EB residue 151 ASP Chi-restraints excluded: chain EB residue 160 LEU Chi-restraints excluded: chain EB residue 210 ASP Chi-restraints excluded: chain FB residue 31 ILE Chi-restraints excluded: chain FB residue 58 VAL Chi-restraints excluded: chain GB residue 31 ILE Chi-restraints excluded: chain GB residue 165 VAL Chi-restraints excluded: chain HB residue 58 VAL Chi-restraints excluded: chain HB residue 165 VAL Chi-restraints excluded: chain HB residue 258 GLU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1560 random chunks: chunk 920 optimal weight: 10.0000 chunk 1481 optimal weight: 2.9990 chunk 904 optimal weight: 5.9990 chunk 702 optimal weight: 9.9990 chunk 1029 optimal weight: 0.5980 chunk 1554 optimal weight: 20.0000 chunk 1430 optimal weight: 10.0000 chunk 1237 optimal weight: 3.9990 chunk 128 optimal weight: 5.9990 chunk 955 optimal weight: 9.9990 chunk 758 optimal weight: 0.3980 overall best weight: 2.7986 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 196 ASN B 196 ASN C 155 GLN E 196 ASN F 196 ASN G 196 ASN I 196 ASN J 155 GLN J 196 ASN J 225 GLN K 155 GLN K 196 ASN L 196 ASN N 196 ASN O 155 GLN P 196 ASN Q 155 GLN R 196 ASN T 196 ASN U 196 ASN Y 155 GLN Z 196 ASN DA 155 GLN EA 196 ASN HA 155 GLN IA 155 GLN JA 196 ASN LA 225 GLN MA 155 GLN NA 155 GLN OA 196 ASN PA 155 GLN PA 196 ASN TA 196 ASN UA 155 GLN VA 196 ASN XA 155 GLN XA 196 ASN YA 196 ASN ZA 155 GLN ZA 196 ASN DB 196 ASN EB 155 GLN FB 196 ASN HB 155 GLN HB 196 ASN Total number of N/Q/H flips: 46 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8394 moved from start: 0.2494 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.044 124440 Z= 0.234 Angle : 0.533 9.668 169680 Z= 0.279 Chirality : 0.041 0.190 19800 Planarity : 0.004 0.049 22200 Dihedral : 4.726 52.576 17496 Min Nonbonded Distance : 2.123 Molprobity Statistics. All-atom Clashscore : 5.48 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.94 % Favored : 98.06 % Rotamer: Outliers : 2.13 % Allowed : 16.61 % Favored : 81.27 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.93 (0.07), residues: 15780 helix: 1.96 (0.07), residues: 5400 sheet: 0.87 (0.08), residues: 3600 loop : 1.15 (0.09), residues: 6780 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.001 TRP N 101 HIS 0.003 0.001 HIS L 237 PHE 0.013 0.002 PHELA 252 TYR 0.022 0.001 TYR O 169 ARG 0.010 0.000 ARGXA 192 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 31560 Ramachandran restraints generated. 15780 Oldfield, 0 Emsley, 15780 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 31560 Ramachandran restraints generated. 15780 Oldfield, 0 Emsley, 15780 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3066 residues out of total 13080 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 278 poor density : 2788 time to evaluate : 10.375 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 29 ARG cc_start: 0.8517 (OUTLIER) cc_final: 0.8034 (tpm-80) REVERT: D 102 GLU cc_start: 0.7845 (OUTLIER) cc_final: 0.7292 (tm-30) REVERT: E 194 HIS cc_start: 0.7587 (m170) cc_final: 0.7334 (m90) REVERT: F 29 ARG cc_start: 0.8485 (OUTLIER) cc_final: 0.8236 (tpt170) REVERT: G 29 ARG cc_start: 0.8527 (OUTLIER) cc_final: 0.8096 (tpm-80) REVERT: K 29 ARG cc_start: 0.8475 (OUTLIER) cc_final: 0.8214 (tpt170) REVERT: L 29 ARG cc_start: 0.8540 (OUTLIER) cc_final: 0.8068 (tpm-80) REVERT: P 29 ARG cc_start: 0.8478 (OUTLIER) cc_final: 0.8018 (tpm-80) REVERT: T 29 ARG cc_start: 0.8442 (OUTLIER) cc_final: 0.8209 (tpt90) REVERT: T 194 HIS cc_start: 0.7568 (m170) cc_final: 0.7354 (m90) REVERT: V 1 MET cc_start: 0.7480 (OUTLIER) cc_final: 0.7133 (ptp) REVERT: W 183 GLU cc_start: 0.7569 (OUTLIER) cc_final: 0.6890 (mp0) REVERT: X 29 ARG cc_start: 0.8507 (OUTLIER) cc_final: 0.7680 (tpm-80) REVERT: CA 29 ARG cc_start: 0.8446 (OUTLIER) cc_final: 0.7722 (tpm-80) REVERT: EA 29 ARG cc_start: 0.8558 (OUTLIER) cc_final: 0.8297 (tpm-80) REVERT: FA 54 ARG cc_start: 0.8002 (OUTLIER) cc_final: 0.7737 (mtt-85) REVERT: GA 29 ARG cc_start: 0.8563 (OUTLIER) cc_final: 0.8021 (tpm-80) REVERT: IA 29 ARG cc_start: 0.8578 (OUTLIER) cc_final: 0.8200 (tpm-80) REVERT: JA 29 ARG cc_start: 0.8600 (OUTLIER) cc_final: 0.8318 (tpm-80) REVERT: JA 258 GLU cc_start: 0.7639 (OUTLIER) cc_final: 0.6850 (pp20) REVERT: KA 1 MET cc_start: 0.7621 (mtp) cc_final: 0.7364 (mtm) REVERT: KA 54 ARG cc_start: 0.7981 (OUTLIER) cc_final: 0.7750 (mtt-85) REVERT: LA 105 LYS cc_start: 0.8830 (OUTLIER) cc_final: 0.8566 (mtpp) REVERT: LA 183 GLU cc_start: 0.7552 (OUTLIER) cc_final: 0.7044 (mp0) REVERT: NA 258 GLU cc_start: 0.7949 (OUTLIER) cc_final: 0.6626 (pp20) REVERT: OA 29 ARG cc_start: 0.8518 (OUTLIER) cc_final: 0.8128 (tpt170) REVERT: QA 183 GLU cc_start: 0.7492 (OUTLIER) cc_final: 0.7101 (mp0) REVERT: RA 29 ARG cc_start: 0.8390 (OUTLIER) cc_final: 0.7613 (tpm-80) REVERT: TA 29 ARG cc_start: 0.8371 (OUTLIER) cc_final: 0.8156 (tpt170) REVERT: TA 102 GLU cc_start: 0.7534 (OUTLIER) cc_final: 0.7228 (tm-30) REVERT: UA 1 MET cc_start: 0.7526 (OUTLIER) cc_final: 0.7251 (mtp) REVERT: UA 29 ARG cc_start: 0.8448 (OUTLIER) cc_final: 0.7380 (tpm-80) REVERT: WA 183 GLU cc_start: 0.7572 (OUTLIER) cc_final: 0.6953 (mp0) REVERT: YA 29 ARG cc_start: 0.8550 (OUTLIER) cc_final: 0.8163 (tpt170) REVERT: AB 183 GLU cc_start: 0.7514 (OUTLIER) cc_final: 0.7031 (mp0) REVERT: DB 29 ARG cc_start: 0.8383 (OUTLIER) cc_final: 0.8159 (tpt170) REVERT: HB 258 GLU cc_start: 0.7927 (OUTLIER) cc_final: 0.6809 (pp20) outliers start: 278 outliers final: 202 residues processed: 2912 average time/residue: 1.8757 time to fit residues: 7596.3849 Evaluate side-chains 3008 residues out of total 13080 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 236 poor density : 2772 time to evaluate : 10.454 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 29 ARG Chi-restraints excluded: chain A residue 58 VAL Chi-restraints excluded: chain A residue 62 THR Chi-restraints excluded: chain A residue 202 ASP Chi-restraints excluded: chain B residue 31 ILE Chi-restraints excluded: chain B residue 58 VAL Chi-restraints excluded: chain B residue 160 LEU Chi-restraints excluded: chain B residue 210 ASP Chi-restraints excluded: chain C residue 31 ILE Chi-restraints excluded: chain C residue 58 VAL Chi-restraints excluded: chain C residue 102 GLU Chi-restraints excluded: chain C residue 165 VAL Chi-restraints excluded: chain C residue 196 ASN Chi-restraints excluded: chain D residue 102 GLU Chi-restraints excluded: chain D residue 165 VAL Chi-restraints excluded: chain D residue 210 ASP Chi-restraints excluded: chain E residue 63 ASN Chi-restraints excluded: chain E residue 160 LEU Chi-restraints excluded: chain F residue 29 ARG Chi-restraints excluded: chain F residue 31 ILE Chi-restraints excluded: chain F residue 62 THR Chi-restraints excluded: chain F residue 165 VAL Chi-restraints excluded: chain F residue 202 ASP Chi-restraints excluded: chain G residue 29 ARG Chi-restraints excluded: chain G residue 31 ILE Chi-restraints excluded: chain G residue 58 VAL Chi-restraints excluded: chain G residue 210 ASP Chi-restraints excluded: chain H residue 31 ILE Chi-restraints excluded: chain H residue 110 LYS Chi-restraints excluded: chain H residue 202 ASP Chi-restraints excluded: chain I residue 31 ILE Chi-restraints excluded: chain I residue 58 VAL Chi-restraints excluded: chain J residue 31 ILE Chi-restraints excluded: chain J residue 58 VAL Chi-restraints excluded: chain J residue 63 ASN Chi-restraints excluded: chain J residue 210 ASP Chi-restraints excluded: chain J residue 239 THR Chi-restraints excluded: chain K residue 29 ARG Chi-restraints excluded: chain K residue 31 ILE Chi-restraints excluded: chain K residue 62 THR Chi-restraints excluded: chain K residue 165 VAL Chi-restraints excluded: chain K residue 202 ASP Chi-restraints excluded: chain L residue 29 ARG Chi-restraints excluded: chain L residue 31 ILE Chi-restraints excluded: chain L residue 58 VAL Chi-restraints excluded: chain L residue 210 ASP Chi-restraints excluded: chain M residue 31 ILE Chi-restraints excluded: chain M residue 110 LYS Chi-restraints excluded: chain M residue 183 GLU Chi-restraints excluded: chain M residue 202 ASP Chi-restraints excluded: chain M residue 215 LEU Chi-restraints excluded: chain N residue 31 ILE Chi-restraints excluded: chain N residue 58 VAL Chi-restraints excluded: chain N residue 105 LYS Chi-restraints excluded: chain O residue 31 ILE Chi-restraints excluded: chain O residue 58 VAL Chi-restraints excluded: chain O residue 210 ASP Chi-restraints excluded: chain O residue 239 THR Chi-restraints excluded: chain P residue 29 ARG Chi-restraints excluded: chain P residue 202 ASP Chi-restraints excluded: chain Q residue 31 ILE Chi-restraints excluded: chain Q residue 58 VAL Chi-restraints excluded: chain Q residue 160 LEU Chi-restraints excluded: chain Q residue 210 ASP Chi-restraints excluded: chain R residue 31 ILE Chi-restraints excluded: chain R residue 58 VAL Chi-restraints excluded: chain R residue 59 LYS Chi-restraints excluded: chain R residue 102 GLU Chi-restraints excluded: chain R residue 165 VAL Chi-restraints excluded: chain S residue 31 ILE Chi-restraints excluded: chain S residue 110 LYS Chi-restraints excluded: chain S residue 160 LEU Chi-restraints excluded: chain T residue 29 ARG Chi-restraints excluded: chain T residue 63 ASN Chi-restraints excluded: chain T residue 160 LEU Chi-restraints excluded: chain U residue 8 LEU Chi-restraints excluded: chain U residue 31 ILE Chi-restraints excluded: chain U residue 165 VAL Chi-restraints excluded: chain U residue 210 ASP Chi-restraints excluded: chain V residue 1 MET Chi-restraints excluded: chain V residue 31 ILE Chi-restraints excluded: chain V residue 58 VAL Chi-restraints excluded: chain V residue 160 LEU Chi-restraints excluded: chain V residue 165 VAL Chi-restraints excluded: chain V residue 185 SER Chi-restraints excluded: chain V residue 210 ASP Chi-restraints excluded: chain W residue 31 ILE Chi-restraints excluded: chain W residue 58 VAL Chi-restraints excluded: chain W residue 110 LYS Chi-restraints excluded: chain W residue 160 LEU Chi-restraints excluded: chain W residue 165 VAL Chi-restraints excluded: chain W residue 183 GLU Chi-restraints excluded: chain X residue 29 ARG Chi-restraints excluded: chain X residue 31 ILE Chi-restraints excluded: chain X residue 58 VAL Chi-restraints excluded: chain X residue 165 VAL Chi-restraints excluded: chain Y residue 58 VAL Chi-restraints excluded: chain Y residue 63 ASN Chi-restraints excluded: chain Y residue 160 LEU Chi-restraints excluded: chain Y residue 210 ASP Chi-restraints excluded: chain Y residue 239 THR Chi-restraints excluded: chain Z residue 31 ILE Chi-restraints excluded: chain Z residue 62 THR Chi-restraints excluded: chain Z residue 165 VAL Chi-restraints excluded: chain Z residue 210 ASP Chi-restraints excluded: chain AA residue 31 ILE Chi-restraints excluded: chain AA residue 58 VAL Chi-restraints excluded: chain BA residue 31 ILE Chi-restraints excluded: chain BA residue 58 VAL Chi-restraints excluded: chain BA residue 102 GLU Chi-restraints excluded: chain BA residue 160 LEU Chi-restraints excluded: chain BA residue 165 VAL Chi-restraints excluded: chain CA residue 1 MET Chi-restraints excluded: chain CA residue 29 ARG Chi-restraints excluded: chain CA residue 31 ILE Chi-restraints excluded: chain CA residue 58 VAL Chi-restraints excluded: chain CA residue 165 VAL Chi-restraints excluded: chain DA residue 58 VAL Chi-restraints excluded: chain DA residue 63 ASN Chi-restraints excluded: chain DA residue 210 ASP Chi-restraints excluded: chain DA residue 239 THR Chi-restraints excluded: chain EA residue 29 ARG Chi-restraints excluded: chain EA residue 160 LEU Chi-restraints excluded: chain EA residue 165 VAL Chi-restraints excluded: chain FA residue 31 ILE Chi-restraints excluded: chain FA residue 54 ARG Chi-restraints excluded: chain FA residue 58 VAL Chi-restraints excluded: chain GA residue 29 ARG Chi-restraints excluded: chain GA residue 31 ILE Chi-restraints excluded: chain GA residue 58 VAL Chi-restraints excluded: chain GA residue 102 GLU Chi-restraints excluded: chain GA residue 110 LYS Chi-restraints excluded: chain GA residue 160 LEU Chi-restraints excluded: chain HA residue 58 VAL Chi-restraints excluded: chain IA residue 29 ARG Chi-restraints excluded: chain IA residue 31 ILE Chi-restraints excluded: chain IA residue 158 SER Chi-restraints excluded: chain IA residue 165 VAL Chi-restraints excluded: chain JA residue 29 ARG Chi-restraints excluded: chain JA residue 160 LEU Chi-restraints excluded: chain JA residue 165 VAL Chi-restraints excluded: chain JA residue 258 GLU Chi-restraints excluded: chain KA residue 31 ILE Chi-restraints excluded: chain KA residue 54 ARG Chi-restraints excluded: chain KA residue 58 VAL Chi-restraints excluded: chain LA residue 31 ILE Chi-restraints excluded: chain LA residue 58 VAL Chi-restraints excluded: chain LA residue 99 SER Chi-restraints excluded: chain LA residue 105 LYS Chi-restraints excluded: chain LA residue 110 LYS Chi-restraints excluded: chain LA residue 160 LEU Chi-restraints excluded: chain LA residue 182 SER Chi-restraints excluded: chain LA residue 183 GLU Chi-restraints excluded: chain MA residue 31 ILE Chi-restraints excluded: chain MA residue 110 LYS Chi-restraints excluded: chain NA residue 31 ILE Chi-restraints excluded: chain NA residue 165 VAL Chi-restraints excluded: chain NA residue 210 ASP Chi-restraints excluded: chain NA residue 232 ILE Chi-restraints excluded: chain NA residue 258 GLU Chi-restraints excluded: chain OA residue 29 ARG Chi-restraints excluded: chain OA residue 62 THR Chi-restraints excluded: chain OA residue 202 ASP Chi-restraints excluded: chain OA residue 210 ASP Chi-restraints excluded: chain OA residue 215 LEU Chi-restraints excluded: chain PA residue 31 ILE Chi-restraints excluded: chain PA residue 58 VAL Chi-restraints excluded: chain PA residue 210 ASP Chi-restraints excluded: chain QA residue 31 ILE Chi-restraints excluded: chain QA residue 58 VAL Chi-restraints excluded: chain QA residue 102 GLU Chi-restraints excluded: chain QA residue 165 VAL Chi-restraints excluded: chain QA residue 183 GLU Chi-restraints excluded: chain RA residue 29 ARG Chi-restraints excluded: chain RA residue 31 ILE Chi-restraints excluded: chain RA residue 58 VAL Chi-restraints excluded: chain RA residue 165 VAL Chi-restraints excluded: chain RA residue 232 ILE Chi-restraints excluded: chain SA residue 31 ILE Chi-restraints excluded: chain SA residue 58 VAL Chi-restraints excluded: chain SA residue 63 ASN Chi-restraints excluded: chain SA residue 165 VAL Chi-restraints excluded: chain TA residue 29 ARG Chi-restraints excluded: chain TA residue 102 GLU Chi-restraints excluded: chain TA residue 165 VAL Chi-restraints excluded: chain TA residue 210 ASP Chi-restraints excluded: chain UA residue 1 MET Chi-restraints excluded: chain UA residue 29 ARG Chi-restraints excluded: chain UA residue 31 ILE Chi-restraints excluded: chain UA residue 58 VAL Chi-restraints excluded: chain UA residue 151 ASP Chi-restraints excluded: chain VA residue 31 ILE Chi-restraints excluded: chain VA residue 58 VAL Chi-restraints excluded: chain VA residue 102 GLU Chi-restraints excluded: chain VA residue 230 VAL Chi-restraints excluded: chain WA residue 1 MET Chi-restraints excluded: chain WA residue 31 ILE Chi-restraints excluded: chain WA residue 183 GLU Chi-restraints excluded: chain XA residue 63 ASN Chi-restraints excluded: chain XA residue 210 ASP Chi-restraints excluded: chain YA residue 29 ARG Chi-restraints excluded: chain YA residue 62 THR Chi-restraints excluded: chain YA residue 202 ASP Chi-restraints excluded: chain YA residue 210 ASP Chi-restraints excluded: chain YA residue 215 LEU Chi-restraints excluded: chain ZA residue 31 ILE Chi-restraints excluded: chain ZA residue 58 VAL Chi-restraints excluded: chain AB residue 31 ILE Chi-restraints excluded: chain AB residue 58 VAL Chi-restraints excluded: chain AB residue 102 GLU Chi-restraints excluded: chain AB residue 165 VAL Chi-restraints excluded: chain AB residue 183 GLU Chi-restraints excluded: chain BB residue 31 ILE Chi-restraints excluded: chain BB residue 58 VAL Chi-restraints excluded: chain CB residue 31 ILE Chi-restraints excluded: chain CB residue 58 VAL Chi-restraints excluded: chain CB residue 63 ASN Chi-restraints excluded: chain CB residue 210 ASP Chi-restraints excluded: chain DB residue 29 ARG Chi-restraints excluded: chain DB residue 31 ILE Chi-restraints excluded: chain DB residue 151 ASP Chi-restraints excluded: chain DB residue 160 LEU Chi-restraints excluded: chain DB residue 165 VAL Chi-restraints excluded: chain DB residue 202 ASP Chi-restraints excluded: chain EB residue 31 ILE Chi-restraints excluded: chain EB residue 58 VAL Chi-restraints excluded: chain EB residue 151 ASP Chi-restraints excluded: chain EB residue 210 ASP Chi-restraints excluded: chain FB residue 31 ILE Chi-restraints excluded: chain FB residue 58 VAL Chi-restraints excluded: chain GB residue 1 MET Chi-restraints excluded: chain GB residue 31 ILE Chi-restraints excluded: chain GB residue 165 VAL Chi-restraints excluded: chain HB residue 58 VAL Chi-restraints excluded: chain HB residue 165 VAL Chi-restraints excluded: chain HB residue 258 GLU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1560 random chunks: chunk 983 optimal weight: 9.9990 chunk 1318 optimal weight: 7.9990 chunk 379 optimal weight: 3.9990 chunk 1141 optimal weight: 0.0670 chunk 182 optimal weight: 10.0000 chunk 343 optimal weight: 0.7980 chunk 1239 optimal weight: 8.9990 chunk 518 optimal weight: 4.9990 chunk 1272 optimal weight: 0.9990 chunk 156 optimal weight: 0.4980 chunk 228 optimal weight: 9.9990 overall best weight: 1.2722 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 196 ASN B 196 ASN D 196 ASN E 196 ASN F 196 ASN G 196 ASN I 196 ASN J 155 GLN J 196 ASN K 155 GLN K 196 ASN L 196 ASN N 196 ASN O 155 GLN P 196 ASN R 196 ASN T 196 ASN U 196 ASN W 155 GLN Z 196 ASN BA 155 GLN DA 196 ASN EA 196 ASN HA 155 GLN IA 155 GLN JA 196 ASN MA 155 GLN NA 155 GLN OA 196 ASN PA 155 GLN PA 196 ASN TA 196 ASN UA 155 GLN VA 196 ASN WA 196 ASN XA 155 GLN XA 196 ASN YA 196 ASN ZA 155 GLN ZA 196 ASN CB 155 GLN DB 196 ASN EB 155 GLN FB 196 ASN HB 155 GLN HB 196 ASN Total number of N/Q/H flips: 46 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3358 r_free = 0.3358 target = 0.095307 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 35)----------------| | r_work = 0.3301 r_free = 0.3301 target = 0.091960 restraints weight = 196476.933| |-----------------------------------------------------------------------------| r_work (start): 0.3302 rms_B_bonded: 0.85 r_work: 0.3224 rms_B_bonded: 1.23 restraints_weight: 0.5000 r_work: 0.3142 rms_B_bonded: 2.28 restraints_weight: 0.2500 r_work (final): 0.3142 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8540 moved from start: 0.2566 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.035 124440 Z= 0.151 Angle : 0.492 9.987 169680 Z= 0.255 Chirality : 0.040 0.189 19800 Planarity : 0.003 0.052 22200 Dihedral : 4.454 51.406 17496 Min Nonbonded Distance : 2.146 Molprobity Statistics. All-atom Clashscore : 5.30 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.65 % Favored : 98.35 % Rotamer: Outliers : 2.00 % Allowed : 16.81 % Favored : 81.19 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 2.03 (0.07), residues: 15780 helix: 2.09 (0.07), residues: 5400 sheet: 0.89 (0.08), residues: 3600 loop : 1.19 (0.09), residues: 6780 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.017 0.001 TRPGB 101 HIS 0.003 0.001 HIS C 237 PHE 0.010 0.001 PHELA 252 TYR 0.017 0.001 TYR U 189 ARG 0.009 0.000 ARGSA 192 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 91061.18 seconds wall clock time: 1550 minutes 56.54 seconds (93056.54 seconds total)