Starting phenix.real_space_refine on Mon Mar 11 19:56:12 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7x9w_33084/03_2024/7x9w_33084_neut_updated.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7x9w_33084/03_2024/7x9w_33084.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=2.78 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7x9w_33084/03_2024/7x9w_33084.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7x9w_33084/03_2024/7x9w_33084.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7x9w_33084/03_2024/7x9w_33084_neut_updated.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7x9w_33084/03_2024/7x9w_33084_neut_updated.pdb" } resolution = 2.78 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.000 sd= 0.005 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 5 Type Number sf(0) Gaussians Fe 24 7.16 5 S 552 5.16 5 C 38544 2.51 5 N 9816 2.21 5 O 10704 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "A GLU 16": "OE1" <-> "OE2" Residue "A PHE 163": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A GLU 165": "OE1" <-> "OE2" Residue "A GLU 272": "OE1" <-> "OE2" Residue "A GLU 304": "OE1" <-> "OE2" Residue "B GLU 16": "OE1" <-> "OE2" Residue "B PHE 163": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B GLU 165": "OE1" <-> "OE2" Residue "B GLU 272": "OE1" <-> "OE2" Residue "B GLU 304": "OE1" <-> "OE2" Residue "C GLU 16": "OE1" <-> "OE2" Residue "C PHE 163": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C GLU 165": "OE1" <-> "OE2" Residue "C GLU 272": "OE1" <-> "OE2" Residue "C GLU 304": "OE1" <-> "OE2" Residue "D GLU 16": "OE1" <-> "OE2" Residue "D PHE 163": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D GLU 165": "OE1" <-> "OE2" Residue "D GLU 272": "OE1" <-> "OE2" Residue "D GLU 304": "OE1" <-> "OE2" Residue "E GLU 16": "OE1" <-> "OE2" Residue "E PHE 163": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E GLU 165": "OE1" <-> "OE2" Residue "E GLU 272": "OE1" <-> "OE2" Residue "E GLU 304": "OE1" <-> "OE2" Residue "F GLU 16": "OE1" <-> "OE2" Residue "F PHE 163": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F GLU 165": "OE1" <-> "OE2" Residue "F GLU 272": "OE1" <-> "OE2" Residue "F GLU 304": "OE1" <-> "OE2" Residue "G GLU 16": "OE1" <-> "OE2" Residue "G PHE 163": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G GLU 165": "OE1" <-> "OE2" Residue "G GLU 272": "OE1" <-> "OE2" Residue "G GLU 304": "OE1" <-> "OE2" Residue "H GLU 16": "OE1" <-> "OE2" Residue "H PHE 163": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H GLU 165": "OE1" <-> "OE2" Residue "H GLU 272": "OE1" <-> "OE2" Residue "H GLU 304": "OE1" <-> "OE2" Residue "I GLU 16": "OE1" <-> "OE2" Residue "I PHE 163": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I GLU 165": "OE1" <-> "OE2" Residue "I GLU 272": "OE1" <-> "OE2" Residue "I GLU 304": "OE1" <-> "OE2" Residue "J GLU 16": "OE1" <-> "OE2" Residue "J PHE 163": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J GLU 165": "OE1" <-> "OE2" Residue "J GLU 272": "OE1" <-> "OE2" Residue "J GLU 304": "OE1" <-> "OE2" Residue "K GLU 16": "OE1" <-> "OE2" Residue "K PHE 163": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K GLU 165": "OE1" <-> "OE2" Residue "K GLU 272": "OE1" <-> "OE2" Residue "K GLU 304": "OE1" <-> "OE2" Residue "L GLU 16": "OE1" <-> "OE2" Residue "L PHE 163": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L GLU 165": "OE1" <-> "OE2" Residue "L GLU 240": "OE1" <-> "OE2" Residue "L GLU 272": "OE1" <-> "OE2" Residue "L GLU 304": "OE1" <-> "OE2" Residue "M GLU 16": "OE1" <-> "OE2" Residue "M PHE 163": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M GLU 165": "OE1" <-> "OE2" Residue "M GLU 272": "OE1" <-> "OE2" Residue "M GLU 304": "OE1" <-> "OE2" Residue "N GLU 16": "OE1" <-> "OE2" Residue "N PHE 163": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N GLU 165": "OE1" <-> "OE2" Residue "N GLU 272": "OE1" <-> "OE2" Residue "N GLU 304": "OE1" <-> "OE2" Residue "O GLU 16": "OE1" <-> "OE2" Residue "O PHE 163": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O GLU 165": "OE1" <-> "OE2" Residue "O GLU 272": "OE1" <-> "OE2" Residue "O GLU 304": "OE1" <-> "OE2" Residue "P GLU 16": "OE1" <-> "OE2" Residue "P PHE 163": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P GLU 165": "OE1" <-> "OE2" Residue "P GLU 272": "OE1" <-> "OE2" Residue "P GLU 304": "OE1" <-> "OE2" Residue "Q GLU 16": "OE1" <-> "OE2" Residue "Q PHE 163": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q GLU 165": "OE1" <-> "OE2" Residue "Q GLU 272": "OE1" <-> "OE2" Residue "Q GLU 304": "OE1" <-> "OE2" Residue "R GLU 16": "OE1" <-> "OE2" Residue "R PHE 163": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R GLU 165": "OE1" <-> "OE2" Residue "R GLU 272": "OE1" <-> "OE2" Residue "R GLU 304": "OE1" <-> "OE2" Residue "S GLU 16": "OE1" <-> "OE2" Residue "S PHE 163": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S GLU 165": "OE1" <-> "OE2" Residue "S GLU 272": "OE1" <-> "OE2" Residue "S GLU 304": "OE1" <-> "OE2" Residue "T GLU 16": "OE1" <-> "OE2" Residue "T PHE 163": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T GLU 165": "OE1" <-> "OE2" Residue "T GLU 272": "OE1" <-> "OE2" Residue "T GLU 304": "OE1" <-> "OE2" Residue "U GLU 16": "OE1" <-> "OE2" Residue "U PHE 163": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U GLU 165": "OE1" <-> "OE2" Residue "U GLU 272": "OE1" <-> "OE2" Residue "U GLU 304": "OE1" <-> "OE2" Residue "V GLU 16": "OE1" <-> "OE2" Residue "V PHE 163": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V GLU 165": "OE1" <-> "OE2" Residue "V GLU 272": "OE1" <-> "OE2" Residue "V GLU 304": "OE1" <-> "OE2" Residue "W GLU 16": "OE1" <-> "OE2" Residue "W PHE 163": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W GLU 165": "OE1" <-> "OE2" Residue "W GLU 272": "OE1" <-> "OE2" Residue "W GLU 304": "OE1" <-> "OE2" Residue "X GLU 16": "OE1" <-> "OE2" Residue "X PHE 163": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X GLU 165": "OE1" <-> "OE2" Residue "X GLU 272": "OE1" <-> "OE2" Residue "X GLU 304": "OE1" <-> "OE2" Time to flip residues: 0.13s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/chem_data/mon_lib" Total number of atoms: 59640 Number of models: 1 Model: "" Number of chains: 72 Chain: "A" Number of atoms: 2482 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 307, 2450 Classifications: {'peptide': 307} Incomplete info: {'backbone_only': 3, 'truncation_to_alanine': 1} Link IDs: {'PCIS': 2, 'PTRANS': 19, 'TRANS': 285} Unresolved non-hydrogen bonds: 18 Unresolved non-hydrogen angles: 25 Unresolved non-hydrogen dihedrals: 11 Unresolved non-hydrogen chiralities: 4 Planarities with less than four sites: {'ARG:plan': 1, 'CSS:plan-1': 1, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 10 Conformer: "B" Number of residues, atoms: 307, 2467 Classifications: {'peptide': 307} Link IDs: {'PCIS': 2, 'PTRANS': 19, 'TRANS': 285} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Planarities with less than four sites: {'CSS:plan-1': 1} Unresolved non-hydrogen planarities: 1 bond proxies already assigned to first conformer: 2507 Chain: "B" Number of atoms: 2482 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 307, 2450 Classifications: {'peptide': 307} Incomplete info: {'backbone_only': 3, 'truncation_to_alanine': 1} Link IDs: {'PCIS': 2, 'PTRANS': 19, 'TRANS': 285} Unresolved non-hydrogen bonds: 18 Unresolved non-hydrogen angles: 25 Unresolved non-hydrogen dihedrals: 11 Unresolved non-hydrogen chiralities: 4 Planarities with less than four sites: {'ARG:plan': 1, 'CSS:plan-1': 1, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 10 Conformer: "B" Number of residues, atoms: 307, 2467 Classifications: {'peptide': 307} Link IDs: {'PCIS': 2, 'PTRANS': 19, 'TRANS': 285} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Planarities with less than four sites: {'CSS:plan-1': 1} Unresolved non-hydrogen planarities: 1 bond proxies already assigned to first conformer: 2507 Chain: "C" Number of atoms: 2482 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 307, 2450 Classifications: {'peptide': 307} Incomplete info: {'backbone_only': 3, 'truncation_to_alanine': 1} Link IDs: {'PCIS': 2, 'PTRANS': 19, 'TRANS': 285} Unresolved non-hydrogen bonds: 18 Unresolved non-hydrogen angles: 25 Unresolved non-hydrogen dihedrals: 11 Unresolved non-hydrogen chiralities: 4 Planarities with less than four sites: {'ARG:plan': 1, 'CSS:plan-1': 1, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 10 Conformer: "B" Number of residues, atoms: 307, 2467 Classifications: {'peptide': 307} Link IDs: {'PCIS': 2, 'PTRANS': 19, 'TRANS': 285} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Planarities with less than four sites: {'CSS:plan-1': 1} Unresolved non-hydrogen planarities: 1 bond proxies already assigned to first conformer: 2507 Chain: "D" Number of atoms: 2482 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 307, 2450 Classifications: {'peptide': 307} Incomplete info: {'backbone_only': 3, 'truncation_to_alanine': 1} Link IDs: {'PCIS': 2, 'PTRANS': 19, 'TRANS': 285} Unresolved non-hydrogen bonds: 18 Unresolved non-hydrogen angles: 25 Unresolved non-hydrogen dihedrals: 11 Unresolved non-hydrogen chiralities: 4 Planarities with less than four sites: {'ARG:plan': 1, 'CSS:plan-1': 1, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 10 Conformer: "B" Number of residues, atoms: 307, 2467 Classifications: {'peptide': 307} Link IDs: {'PCIS': 2, 'PTRANS': 19, 'TRANS': 285} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Planarities with less than four sites: {'CSS:plan-1': 1} Unresolved non-hydrogen planarities: 1 bond proxies already assigned to first conformer: 2507 Chain: "E" Number of atoms: 2482 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 307, 2450 Classifications: {'peptide': 307} Incomplete info: {'backbone_only': 3, 'truncation_to_alanine': 1} Link IDs: {'PCIS': 2, 'PTRANS': 19, 'TRANS': 285} Unresolved non-hydrogen bonds: 18 Unresolved non-hydrogen angles: 25 Unresolved non-hydrogen dihedrals: 11 Unresolved non-hydrogen chiralities: 4 Planarities with less than four sites: {'ARG:plan': 1, 'CSS:plan-1': 1, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 10 Conformer: "B" Number of residues, atoms: 307, 2467 Classifications: {'peptide': 307} Link IDs: {'PCIS': 2, 'PTRANS': 19, 'TRANS': 285} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Planarities with less than four sites: {'CSS:plan-1': 1} Unresolved non-hydrogen planarities: 1 bond proxies already assigned to first conformer: 2507 Chain: "F" Number of atoms: 2482 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 307, 2450 Classifications: {'peptide': 307} Incomplete info: {'backbone_only': 3, 'truncation_to_alanine': 1} Link IDs: {'PCIS': 2, 'PTRANS': 19, 'TRANS': 285} Unresolved non-hydrogen bonds: 18 Unresolved non-hydrogen angles: 25 Unresolved non-hydrogen dihedrals: 11 Unresolved non-hydrogen chiralities: 4 Planarities with less than four sites: {'ARG:plan': 1, 'CSS:plan-1': 1, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 10 Conformer: "B" Number of residues, atoms: 307, 2467 Classifications: {'peptide': 307} Link IDs: {'PCIS': 2, 'PTRANS': 19, 'TRANS': 285} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Planarities with less than four sites: {'CSS:plan-1': 1} Unresolved non-hydrogen planarities: 1 bond proxies already assigned to first conformer: 2507 Chain: "G" Number of atoms: 2482 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 307, 2450 Classifications: {'peptide': 307} Incomplete info: {'backbone_only': 3, 'truncation_to_alanine': 1} Link IDs: {'PCIS': 2, 'PTRANS': 19, 'TRANS': 285} Unresolved non-hydrogen bonds: 18 Unresolved non-hydrogen angles: 25 Unresolved non-hydrogen dihedrals: 11 Unresolved non-hydrogen chiralities: 4 Planarities with less than four sites: {'ARG:plan': 1, 'CSS:plan-1': 1, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 10 Conformer: "B" Number of residues, atoms: 307, 2467 Classifications: {'peptide': 307} Link IDs: {'PCIS': 2, 'PTRANS': 19, 'TRANS': 285} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Planarities with less than four sites: {'CSS:plan-1': 1} Unresolved non-hydrogen planarities: 1 bond proxies already assigned to first conformer: 2507 Chain: "H" Number of atoms: 2482 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 307, 2450 Classifications: {'peptide': 307} Incomplete info: {'backbone_only': 3, 'truncation_to_alanine': 1} Link IDs: {'PCIS': 2, 'PTRANS': 19, 'TRANS': 285} Unresolved non-hydrogen bonds: 18 Unresolved non-hydrogen angles: 25 Unresolved non-hydrogen dihedrals: 11 Unresolved non-hydrogen chiralities: 4 Planarities with less than four sites: {'ARG:plan': 1, 'CSS:plan-1': 1, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 10 Conformer: "B" Number of residues, atoms: 307, 2467 Classifications: {'peptide': 307} Link IDs: {'PCIS': 2, 'PTRANS': 19, 'TRANS': 285} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Planarities with less than four sites: {'CSS:plan-1': 1} Unresolved non-hydrogen planarities: 1 bond proxies already assigned to first conformer: 2507 Chain: "I" Number of atoms: 2482 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 307, 2450 Classifications: {'peptide': 307} Incomplete info: {'backbone_only': 3, 'truncation_to_alanine': 1} Link IDs: {'PCIS': 2, 'PTRANS': 19, 'TRANS': 285} Unresolved non-hydrogen bonds: 18 Unresolved non-hydrogen angles: 25 Unresolved non-hydrogen dihedrals: 11 Unresolved non-hydrogen chiralities: 4 Planarities with less than four sites: {'ARG:plan': 1, 'CSS:plan-1': 1, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 10 Conformer: "B" Number of residues, atoms: 307, 2467 Classifications: {'peptide': 307} Link IDs: {'PCIS': 2, 'PTRANS': 19, 'TRANS': 285} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Planarities with less than four sites: {'CSS:plan-1': 1} Unresolved non-hydrogen planarities: 1 bond proxies already assigned to first conformer: 2507 Chain: "J" Number of atoms: 2482 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 307, 2450 Classifications: {'peptide': 307} Incomplete info: {'backbone_only': 3, 'truncation_to_alanine': 1} Link IDs: {'PCIS': 2, 'PTRANS': 19, 'TRANS': 285} Unresolved non-hydrogen bonds: 18 Unresolved non-hydrogen angles: 25 Unresolved non-hydrogen dihedrals: 11 Unresolved non-hydrogen chiralities: 4 Planarities with less than four sites: {'ARG:plan': 1, 'CSS:plan-1': 1, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 10 Conformer: "B" Number of residues, atoms: 307, 2467 Classifications: {'peptide': 307} Link IDs: {'PCIS': 2, 'PTRANS': 19, 'TRANS': 285} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Planarities with less than four sites: {'CSS:plan-1': 1} Unresolved non-hydrogen planarities: 1 bond proxies already assigned to first conformer: 2507 Chain: "K" Number of atoms: 2482 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 307, 2450 Classifications: {'peptide': 307} Incomplete info: {'backbone_only': 3, 'truncation_to_alanine': 1} Link IDs: {'PCIS': 2, 'PTRANS': 19, 'TRANS': 285} Unresolved non-hydrogen bonds: 18 Unresolved non-hydrogen angles: 25 Unresolved non-hydrogen dihedrals: 11 Unresolved non-hydrogen chiralities: 4 Planarities with less than four sites: {'ARG:plan': 1, 'CSS:plan-1': 1, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 10 Conformer: "B" Number of residues, atoms: 307, 2467 Classifications: {'peptide': 307} Link IDs: {'PCIS': 2, 'PTRANS': 19, 'TRANS': 285} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Planarities with less than four sites: {'CSS:plan-1': 1} Unresolved non-hydrogen planarities: 1 bond proxies already assigned to first conformer: 2507 Chain: "L" Number of atoms: 2482 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 307, 2450 Classifications: {'peptide': 307} Incomplete info: {'backbone_only': 3, 'truncation_to_alanine': 1} Link IDs: {'PCIS': 2, 'PTRANS': 19, 'TRANS': 285} Unresolved non-hydrogen bonds: 18 Unresolved non-hydrogen angles: 25 Unresolved non-hydrogen dihedrals: 11 Unresolved non-hydrogen chiralities: 4 Planarities with less than four sites: {'ARG:plan': 1, 'CSS:plan-1': 1, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 10 Conformer: "B" Number of residues, atoms: 307, 2467 Classifications: {'peptide': 307} Link IDs: {'PCIS': 2, 'PTRANS': 19, 'TRANS': 285} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Planarities with less than four sites: {'CSS:plan-1': 1} Unresolved non-hydrogen planarities: 1 bond proxies already assigned to first conformer: 2507 Chain: "M" Number of atoms: 2482 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 307, 2450 Classifications: {'peptide': 307} Incomplete info: {'backbone_only': 3, 'truncation_to_alanine': 1} Link IDs: {'PCIS': 2, 'PTRANS': 19, 'TRANS': 285} Unresolved non-hydrogen bonds: 18 Unresolved non-hydrogen angles: 25 Unresolved non-hydrogen dihedrals: 11 Unresolved non-hydrogen chiralities: 4 Planarities with less than four sites: {'ARG:plan': 1, 'CSS:plan-1': 1, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 10 Conformer: "B" Number of residues, atoms: 307, 2467 Classifications: {'peptide': 307} Link IDs: {'PCIS': 2, 'PTRANS': 19, 'TRANS': 285} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Planarities with less than four sites: {'CSS:plan-1': 1} Unresolved non-hydrogen planarities: 1 bond proxies already assigned to first conformer: 2507 Chain: "N" Number of atoms: 2482 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 307, 2450 Classifications: {'peptide': 307} Incomplete info: {'backbone_only': 3, 'truncation_to_alanine': 1} Link IDs: {'PCIS': 2, 'PTRANS': 19, 'TRANS': 285} Unresolved non-hydrogen bonds: 18 Unresolved non-hydrogen angles: 25 Unresolved non-hydrogen dihedrals: 11 Unresolved non-hydrogen chiralities: 4 Planarities with less than four sites: {'ARG:plan': 1, 'CSS:plan-1': 1, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 10 Conformer: "B" Number of residues, atoms: 307, 2467 Classifications: {'peptide': 307} Link IDs: {'PCIS': 2, 'PTRANS': 19, 'TRANS': 285} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Planarities with less than four sites: {'CSS:plan-1': 1} Unresolved non-hydrogen planarities: 1 bond proxies already assigned to first conformer: 2507 Chain: "O" Number of atoms: 2482 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 307, 2450 Classifications: {'peptide': 307} Incomplete info: {'backbone_only': 3, 'truncation_to_alanine': 1} Link IDs: {'PCIS': 2, 'PTRANS': 19, 'TRANS': 285} Unresolved non-hydrogen bonds: 18 Unresolved non-hydrogen angles: 25 Unresolved non-hydrogen dihedrals: 11 Unresolved non-hydrogen chiralities: 4 Planarities with less than four sites: {'ARG:plan': 1, 'CSS:plan-1': 1, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 10 Conformer: "B" Number of residues, atoms: 307, 2467 Classifications: {'peptide': 307} Link IDs: {'PCIS': 2, 'PTRANS': 19, 'TRANS': 285} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Planarities with less than four sites: {'CSS:plan-1': 1} Unresolved non-hydrogen planarities: 1 bond proxies already assigned to first conformer: 2507 Chain: "P" Number of atoms: 2482 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 307, 2450 Classifications: {'peptide': 307} Incomplete info: {'backbone_only': 3, 'truncation_to_alanine': 1} Link IDs: {'PCIS': 2, 'PTRANS': 19, 'TRANS': 285} Unresolved non-hydrogen bonds: 18 Unresolved non-hydrogen angles: 25 Unresolved non-hydrogen dihedrals: 11 Unresolved non-hydrogen chiralities: 4 Planarities with less than four sites: {'ARG:plan': 1, 'CSS:plan-1': 1, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 10 Conformer: "B" Number of residues, atoms: 307, 2467 Classifications: {'peptide': 307} Link IDs: {'PCIS': 2, 'PTRANS': 19, 'TRANS': 285} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Planarities with less than four sites: {'CSS:plan-1': 1} Unresolved non-hydrogen planarities: 1 bond proxies already assigned to first conformer: 2507 Chain: "Q" Number of atoms: 2482 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 307, 2450 Classifications: {'peptide': 307} Incomplete info: {'backbone_only': 3, 'truncation_to_alanine': 1} Link IDs: {'PCIS': 2, 'PTRANS': 19, 'TRANS': 285} Unresolved non-hydrogen bonds: 18 Unresolved non-hydrogen angles: 25 Unresolved non-hydrogen dihedrals: 11 Unresolved non-hydrogen chiralities: 4 Planarities with less than four sites: {'ARG:plan': 1, 'CSS:plan-1': 1, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 10 Conformer: "B" Number of residues, atoms: 307, 2467 Classifications: {'peptide': 307} Link IDs: {'PCIS': 2, 'PTRANS': 19, 'TRANS': 285} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Planarities with less than four sites: {'CSS:plan-1': 1} Unresolved non-hydrogen planarities: 1 bond proxies already assigned to first conformer: 2507 Chain: "R" Number of atoms: 2482 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 307, 2450 Classifications: {'peptide': 307} Incomplete info: {'backbone_only': 3, 'truncation_to_alanine': 1} Link IDs: {'PCIS': 2, 'PTRANS': 19, 'TRANS': 285} Unresolved non-hydrogen bonds: 18 Unresolved non-hydrogen angles: 25 Unresolved non-hydrogen dihedrals: 11 Unresolved non-hydrogen chiralities: 4 Planarities with less than four sites: {'ARG:plan': 1, 'CSS:plan-1': 1, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 10 Conformer: "B" Number of residues, atoms: 307, 2467 Classifications: {'peptide': 307} Link IDs: {'PCIS': 2, 'PTRANS': 19, 'TRANS': 285} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Planarities with less than four sites: {'CSS:plan-1': 1} Unresolved non-hydrogen planarities: 1 bond proxies already assigned to first conformer: 2507 Chain: "S" Number of atoms: 2482 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 307, 2450 Classifications: {'peptide': 307} Incomplete info: {'backbone_only': 3, 'truncation_to_alanine': 1} Link IDs: {'PCIS': 2, 'PTRANS': 19, 'TRANS': 285} Unresolved non-hydrogen bonds: 18 Unresolved non-hydrogen angles: 25 Unresolved non-hydrogen dihedrals: 11 Unresolved non-hydrogen chiralities: 4 Planarities with less than four sites: {'ARG:plan': 1, 'CSS:plan-1': 1, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 10 Conformer: "B" Number of residues, atoms: 307, 2467 Classifications: {'peptide': 307} Link IDs: {'PCIS': 2, 'PTRANS': 19, 'TRANS': 285} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Planarities with less than four sites: {'CSS:plan-1': 1} Unresolved non-hydrogen planarities: 1 bond proxies already assigned to first conformer: 2507 Chain: "T" Number of atoms: 2482 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 307, 2450 Classifications: {'peptide': 307} Incomplete info: {'backbone_only': 3, 'truncation_to_alanine': 1} Link IDs: {'PCIS': 2, 'PTRANS': 19, 'TRANS': 285} Unresolved non-hydrogen bonds: 18 Unresolved non-hydrogen angles: 25 Unresolved non-hydrogen dihedrals: 11 Unresolved non-hydrogen chiralities: 4 Planarities with less than four sites: {'ARG:plan': 1, 'CSS:plan-1': 1, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 10 Conformer: "B" Number of residues, atoms: 307, 2467 Classifications: {'peptide': 307} Link IDs: {'PCIS': 2, 'PTRANS': 19, 'TRANS': 285} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Planarities with less than four sites: {'CSS:plan-1': 1} Unresolved non-hydrogen planarities: 1 bond proxies already assigned to first conformer: 2507 Chain: "U" Number of atoms: 2482 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 307, 2450 Classifications: {'peptide': 307} Incomplete info: {'backbone_only': 3, 'truncation_to_alanine': 1} Link IDs: {'PCIS': 2, 'PTRANS': 19, 'TRANS': 285} Unresolved non-hydrogen bonds: 18 Unresolved non-hydrogen angles: 25 Unresolved non-hydrogen dihedrals: 11 Unresolved non-hydrogen chiralities: 4 Planarities with less than four sites: {'ARG:plan': 1, 'CSS:plan-1': 1, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 10 Conformer: "B" Number of residues, atoms: 307, 2467 Classifications: {'peptide': 307} Link IDs: {'PCIS': 2, 'PTRANS': 19, 'TRANS': 285} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Planarities with less than four sites: {'CSS:plan-1': 1} Unresolved non-hydrogen planarities: 1 bond proxies already assigned to first conformer: 2507 Chain: "V" Number of atoms: 2482 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 307, 2450 Classifications: {'peptide': 307} Incomplete info: {'backbone_only': 3, 'truncation_to_alanine': 1} Link IDs: {'PCIS': 2, 'PTRANS': 19, 'TRANS': 285} Unresolved non-hydrogen bonds: 18 Unresolved non-hydrogen angles: 25 Unresolved non-hydrogen dihedrals: 11 Unresolved non-hydrogen chiralities: 4 Planarities with less than four sites: {'ARG:plan': 1, 'CSS:plan-1': 1, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 10 Conformer: "B" Number of residues, atoms: 307, 2467 Classifications: {'peptide': 307} Link IDs: {'PCIS': 2, 'PTRANS': 19, 'TRANS': 285} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Planarities with less than four sites: {'CSS:plan-1': 1} Unresolved non-hydrogen planarities: 1 bond proxies already assigned to first conformer: 2507 Chain: "W" Number of atoms: 2482 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 307, 2450 Classifications: {'peptide': 307} Incomplete info: {'backbone_only': 3, 'truncation_to_alanine': 1} Link IDs: {'PCIS': 2, 'PTRANS': 19, 'TRANS': 285} Unresolved non-hydrogen bonds: 18 Unresolved non-hydrogen angles: 25 Unresolved non-hydrogen dihedrals: 11 Unresolved non-hydrogen chiralities: 4 Planarities with less than four sites: {'ARG:plan': 1, 'CSS:plan-1': 1, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 10 Conformer: "B" Number of residues, atoms: 307, 2467 Classifications: {'peptide': 307} Link IDs: {'PCIS': 2, 'PTRANS': 19, 'TRANS': 285} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Planarities with less than four sites: {'CSS:plan-1': 1} Unresolved non-hydrogen planarities: 1 bond proxies already assigned to first conformer: 2507 Chain: "X" Number of atoms: 2482 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 307, 2450 Classifications: {'peptide': 307} Incomplete info: {'backbone_only': 3, 'truncation_to_alanine': 1} Link IDs: {'PCIS': 2, 'PTRANS': 19, 'TRANS': 285} Unresolved non-hydrogen bonds: 18 Unresolved non-hydrogen angles: 25 Unresolved non-hydrogen dihedrals: 11 Unresolved non-hydrogen chiralities: 4 Planarities with less than four sites: {'ARG:plan': 1, 'CSS:plan-1': 1, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 10 Conformer: "B" Number of residues, atoms: 307, 2467 Classifications: {'peptide': 307} Link IDs: {'PCIS': 2, 'PTRANS': 19, 'TRANS': 285} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Planarities with less than four sites: {'CSS:plan-1': 1} Unresolved non-hydrogen planarities: 1 bond proxies already assigned to first conformer: 2507 Chain: "A" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' FE': 1} Classifications: {'undetermined': 1} Chain: "B" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' FE': 1} Classifications: {'undetermined': 1} Chain: "C" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' FE': 1} Classifications: {'undetermined': 1} Chain: "D" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' FE': 1} Classifications: {'undetermined': 1} Chain: "E" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' FE': 1} Classifications: {'undetermined': 1} Chain: "F" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' FE': 1} Classifications: {'undetermined': 1} Chain: "G" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' FE': 1} Classifications: {'undetermined': 1} Chain: "H" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' FE': 1} Classifications: {'undetermined': 1} Chain: "I" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' FE': 1} Classifications: {'undetermined': 1} Chain: "J" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' FE': 1} Classifications: {'undetermined': 1} Chain: "K" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' FE': 1} Classifications: {'undetermined': 1} Chain: "L" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' FE': 1} Classifications: {'undetermined': 1} Chain: "M" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' FE': 1} Classifications: {'undetermined': 1} Chain: "N" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' FE': 1} Classifications: {'undetermined': 1} Chain: "O" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' FE': 1} Classifications: {'undetermined': 1} Chain: "P" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' FE': 1} Classifications: {'undetermined': 1} Chain: "Q" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' FE': 1} Classifications: {'undetermined': 1} Chain: "R" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' FE': 1} Classifications: {'undetermined': 1} Chain: "S" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' FE': 1} Classifications: {'undetermined': 1} Chain: "T" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' FE': 1} Classifications: {'undetermined': 1} Chain: "U" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' FE': 1} Classifications: {'undetermined': 1} Chain: "V" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' FE': 1} Classifications: {'undetermined': 1} Chain: "W" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' FE': 1} Classifications: {'undetermined': 1} Chain: "X" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' FE': 1} Classifications: {'undetermined': 1} Chain: "A" Number of atoms: 2 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 2 Classifications: {'water': 2} Link IDs: {None: 1} Chain: "B" Number of atoms: 2 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 2 Classifications: {'water': 2} Link IDs: {None: 1} Chain: "C" Number of atoms: 2 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 2 Classifications: {'water': 2} Link IDs: {None: 1} Chain: "D" Number of atoms: 2 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 2 Classifications: {'water': 2} Link IDs: {None: 1} Chain: "E" Number of atoms: 2 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 2 Classifications: {'water': 2} Link IDs: {None: 1} Chain: "F" Number of atoms: 2 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 2 Classifications: {'water': 2} Link IDs: {None: 1} Chain: "G" Number of atoms: 2 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 2 Classifications: {'water': 2} Link IDs: {None: 1} Chain: "H" Number of atoms: 2 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 2 Classifications: {'water': 2} Link IDs: {None: 1} Chain: "I" Number of atoms: 2 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 2 Classifications: {'water': 2} Link IDs: {None: 1} Chain: "J" Number of atoms: 2 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 2 Classifications: {'water': 2} Link IDs: {None: 1} Chain: "K" Number of atoms: 2 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 2 Classifications: {'water': 2} Link IDs: {None: 1} Chain: "L" Number of atoms: 2 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 2 Classifications: {'water': 2} Link IDs: {None: 1} Chain: "M" Number of atoms: 2 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 2 Classifications: {'water': 2} Link IDs: {None: 1} Chain: "N" Number of atoms: 2 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 2 Classifications: {'water': 2} Link IDs: {None: 1} Chain: "O" Number of atoms: 2 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 2 Classifications: {'water': 2} Link IDs: {None: 1} Chain: "P" Number of atoms: 2 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 2 Classifications: {'water': 2} Link IDs: {None: 1} Chain: "Q" Number of atoms: 2 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 2 Classifications: {'water': 2} Link IDs: {None: 1} Chain: "R" Number of atoms: 2 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 2 Classifications: {'water': 2} Link IDs: {None: 1} Chain: "S" Number of atoms: 2 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 2 Classifications: {'water': 2} Link IDs: {None: 1} Chain: "T" Number of atoms: 2 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 2 Classifications: {'water': 2} Link IDs: {None: 1} Chain: "U" Number of atoms: 2 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 2 Classifications: {'water': 2} Link IDs: {None: 1} Chain: "V" Number of atoms: 2 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 2 Classifications: {'water': 2} Link IDs: {None: 1} Chain: "W" Number of atoms: 2 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 2 Classifications: {'water': 2} Link IDs: {None: 1} Chain: "X" Number of atoms: 2 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 2 Classifications: {'water': 2} Link IDs: {None: 1} Residues with excluded nonbonded symmetry interactions: 24 residue: pdb=" N ACSS A 31 " occ=0.50 ... (12 atoms not shown) pdb=" SD BCSS A 31 " occ=0.50 residue: pdb=" N ACSS B 31 " occ=0.50 ... (12 atoms not shown) pdb=" SD BCSS B 31 " occ=0.50 residue: pdb=" N ACSS C 31 " occ=0.50 ... (12 atoms not shown) pdb=" SD BCSS C 31 " occ=0.50 residue: pdb=" N ACSS D 31 " occ=0.50 ... (12 atoms not shown) pdb=" SD BCSS D 31 " occ=0.50 residue: pdb=" N ACSS E 31 " occ=0.50 ... (12 atoms not shown) pdb=" SD BCSS E 31 " occ=0.50 residue: pdb=" N ACSS F 31 " occ=0.50 ... (12 atoms not shown) pdb=" SD BCSS F 31 " occ=0.50 residue: pdb=" N ACSS G 31 " occ=0.50 ... (12 atoms not shown) pdb=" SD BCSS G 31 " occ=0.50 residue: pdb=" N ACSS H 31 " occ=0.50 ... (12 atoms not shown) pdb=" SD BCSS H 31 " occ=0.50 residue: pdb=" N ACSS I 31 " occ=0.50 ... (12 atoms not shown) pdb=" SD BCSS I 31 " occ=0.50 residue: pdb=" N ACSS J 31 " occ=0.50 ... (12 atoms not shown) pdb=" SD BCSS J 31 " occ=0.50 residue: pdb=" N ACSS K 31 " occ=0.50 ... (12 atoms not shown) pdb=" SD BCSS K 31 " occ=0.50 residue: pdb=" N ACSS L 31 " occ=0.50 ... (12 atoms not shown) pdb=" SD BCSS L 31 " occ=0.50 ... (remaining 12 not shown) Time building chain proxies: 42.48, per 1000 atoms: 0.71 Number of scatterers: 59640 At special positions: 0 Unit cell: (166.42, 166.42, 166.42, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 5 Type Number sf(0) Fe 24 26.01 S 552 16.00 O 10704 8.00 N 9816 7.00 C 38544 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: 17.93 Conformation dependent library (CDL) restraints added in 15.2 seconds 14496 Ramachandran restraints generated. 7248 Oldfield, 0 Emsley, 7248 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 13776 Finding SS restraints... running ksdssp... Secondary structure from input PDB file: 335 helices and 24 sheets defined 34.9% alpha, 24.4% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 8.28 Creating SS restraints... Processing helix chain 'A' and resid 17 through 36 Proline residue: A 28 - end of helix removed outlier: 3.526A pdb=" N ACSS A 31 " --> pdb=" O GLY A 27 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N ALA A 35 " --> pdb=" O ACSS A 31 " (cutoff:3.500A) removed outlier: 4.178A pdb=" N ARG A 36 " --> pdb=" O MET A 32 " (cutoff:3.500A) Processing helix chain 'A' and resid 83 through 89 removed outlier: 3.618A pdb=" N GLU A 87 " --> pdb=" O TRP A 83 " (cutoff:3.500A) Processing helix chain 'A' and resid 94 through 103 removed outlier: 3.611A pdb=" N ARG A 99 " --> pdb=" O SER A 95 " (cutoff:3.500A) Processing helix chain 'A' and resid 105 through 107 No H-bonds generated for 'chain 'A' and resid 105 through 107' Processing helix chain 'A' and resid 137 through 142 Processing helix chain 'A' and resid 173 through 189 removed outlier: 5.136A pdb=" N LYS A 189 " --> pdb=" O GLU A 185 " (cutoff:3.500A) Processing helix chain 'A' and resid 207 through 209 No H-bonds generated for 'chain 'A' and resid 207 through 209' Processing helix chain 'A' and resid 214 through 221 Processing helix chain 'A' and resid 238 through 240 No H-bonds generated for 'chain 'A' and resid 238 through 240' Processing helix chain 'A' and resid 257 through 263 Processing helix chain 'A' and resid 266 through 269 No H-bonds generated for 'chain 'A' and resid 266 through 269' Processing helix chain 'A' and resid 271 through 279 removed outlier: 4.363A pdb=" N GLU A 279 " --> pdb=" O GLN A 275 " (cutoff:3.500A) Processing helix chain 'A' and resid 281 through 283 No H-bonds generated for 'chain 'A' and resid 281 through 283' Processing helix chain 'A' and resid 300 through 307 removed outlier: 3.738A pdb=" N LEU A 306 " --> pdb=" O ARG A 303 " (cutoff:3.500A) Processing helix chain 'B' and resid 17 through 36 Proline residue: B 28 - end of helix removed outlier: 3.526A pdb=" N ACSS B 31 " --> pdb=" O GLY B 27 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N ALA B 35 " --> pdb=" O ACSS B 31 " (cutoff:3.500A) removed outlier: 4.178A pdb=" N ARG B 36 " --> pdb=" O MET B 32 " (cutoff:3.500A) Processing helix chain 'B' and resid 83 through 89 removed outlier: 3.618A pdb=" N GLU B 87 " --> pdb=" O TRP B 83 " (cutoff:3.500A) Processing helix chain 'B' and resid 94 through 103 removed outlier: 3.611A pdb=" N ARG B 99 " --> pdb=" O SER B 95 " (cutoff:3.500A) Processing helix chain 'B' and resid 105 through 107 No H-bonds generated for 'chain 'B' and resid 105 through 107' Processing helix chain 'B' and resid 137 through 142 Processing helix chain 'B' and resid 173 through 189 removed outlier: 5.136A pdb=" N LYS B 189 " --> pdb=" O GLU B 185 " (cutoff:3.500A) Processing helix chain 'B' and resid 207 through 209 No H-bonds generated for 'chain 'B' and resid 207 through 209' Processing helix chain 'B' and resid 214 through 221 Processing helix chain 'B' and resid 238 through 240 No H-bonds generated for 'chain 'B' and resid 238 through 240' Processing helix chain 'B' and resid 257 through 263 Processing helix chain 'B' and resid 266 through 269 No H-bonds generated for 'chain 'B' and resid 266 through 269' Processing helix chain 'B' and resid 271 through 279 removed outlier: 4.363A pdb=" N GLU B 279 " --> pdb=" O GLN B 275 " (cutoff:3.500A) Processing helix chain 'B' and resid 281 through 283 No H-bonds generated for 'chain 'B' and resid 281 through 283' Processing helix chain 'B' and resid 300 through 307 removed outlier: 3.738A pdb=" N LEU B 306 " --> pdb=" O ARG B 303 " (cutoff:3.500A) Processing helix chain 'C' and resid 17 through 36 Proline residue: C 28 - end of helix removed outlier: 3.527A pdb=" N ACSS C 31 " --> pdb=" O GLY C 27 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N ALA C 35 " --> pdb=" O ACSS C 31 " (cutoff:3.500A) removed outlier: 4.177A pdb=" N ARG C 36 " --> pdb=" O MET C 32 " (cutoff:3.500A) Processing helix chain 'C' and resid 83 through 89 removed outlier: 3.618A pdb=" N GLU C 87 " --> pdb=" O TRP C 83 " (cutoff:3.500A) Processing helix chain 'C' and resid 94 through 103 removed outlier: 3.611A pdb=" N ARG C 99 " --> pdb=" O SER C 95 " (cutoff:3.500A) Processing helix chain 'C' and resid 105 through 107 No H-bonds generated for 'chain 'C' and resid 105 through 107' Processing helix chain 'C' and resid 137 through 142 Processing helix chain 'C' and resid 173 through 189 removed outlier: 5.136A pdb=" N LYS C 189 " --> pdb=" O GLU C 185 " (cutoff:3.500A) Processing helix chain 'C' and resid 207 through 209 No H-bonds generated for 'chain 'C' and resid 207 through 209' Processing helix chain 'C' and resid 214 through 221 Processing helix chain 'C' and resid 238 through 240 No H-bonds generated for 'chain 'C' and resid 238 through 240' Processing helix chain 'C' and resid 257 through 263 Processing helix chain 'C' and resid 266 through 269 No H-bonds generated for 'chain 'C' and resid 266 through 269' Processing helix chain 'C' and resid 271 through 279 removed outlier: 4.363A pdb=" N GLU C 279 " --> pdb=" O GLN C 275 " (cutoff:3.500A) Processing helix chain 'C' and resid 281 through 283 No H-bonds generated for 'chain 'C' and resid 281 through 283' Processing helix chain 'C' and resid 300 through 307 removed outlier: 3.738A pdb=" N LEU C 306 " --> pdb=" O ARG C 303 " (cutoff:3.500A) Processing helix chain 'D' and resid 17 through 36 Proline residue: D 28 - end of helix removed outlier: 3.526A pdb=" N ACSS D 31 " --> pdb=" O GLY D 27 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N ALA D 35 " --> pdb=" O ACSS D 31 " (cutoff:3.500A) removed outlier: 4.178A pdb=" N ARG D 36 " --> pdb=" O MET D 32 " (cutoff:3.500A) Processing helix chain 'D' and resid 83 through 89 removed outlier: 3.619A pdb=" N GLU D 87 " --> pdb=" O TRP D 83 " (cutoff:3.500A) Processing helix chain 'D' and resid 94 through 103 removed outlier: 3.611A pdb=" N ARG D 99 " --> pdb=" O SER D 95 " (cutoff:3.500A) Processing helix chain 'D' and resid 105 through 107 No H-bonds generated for 'chain 'D' and resid 105 through 107' Processing helix chain 'D' and resid 137 through 142 Processing helix chain 'D' and resid 173 through 189 removed outlier: 5.136A pdb=" N LYS D 189 " --> pdb=" O GLU D 185 " (cutoff:3.500A) Processing helix chain 'D' and resid 207 through 209 No H-bonds generated for 'chain 'D' and resid 207 through 209' Processing helix chain 'D' and resid 214 through 221 Processing helix chain 'D' and resid 238 through 240 No H-bonds generated for 'chain 'D' and resid 238 through 240' Processing helix chain 'D' and resid 257 through 263 Processing helix chain 'D' and resid 266 through 269 No H-bonds generated for 'chain 'D' and resid 266 through 269' Processing helix chain 'D' and resid 271 through 279 removed outlier: 4.363A pdb=" N GLU D 279 " --> pdb=" O GLN D 275 " (cutoff:3.500A) Processing helix chain 'D' and resid 281 through 283 No H-bonds generated for 'chain 'D' and resid 281 through 283' Processing helix chain 'D' and resid 300 through 307 removed outlier: 3.738A pdb=" N LEU D 306 " --> pdb=" O ARG D 303 " (cutoff:3.500A) Processing helix chain 'E' and resid 17 through 36 Proline residue: E 28 - end of helix removed outlier: 3.526A pdb=" N ACSS E 31 " --> pdb=" O GLY E 27 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N ALA E 35 " --> pdb=" O ACSS E 31 " (cutoff:3.500A) removed outlier: 4.178A pdb=" N ARG E 36 " --> pdb=" O MET E 32 " (cutoff:3.500A) Processing helix chain 'E' and resid 83 through 89 removed outlier: 3.619A pdb=" N GLU E 87 " --> pdb=" O TRP E 83 " (cutoff:3.500A) Processing helix chain 'E' and resid 94 through 103 removed outlier: 3.611A pdb=" N ARG E 99 " --> pdb=" O SER E 95 " (cutoff:3.500A) Processing helix chain 'E' and resid 105 through 107 No H-bonds generated for 'chain 'E' and resid 105 through 107' Processing helix chain 'E' and resid 137 through 142 Processing helix chain 'E' and resid 173 through 189 removed outlier: 5.136A pdb=" N LYS E 189 " --> pdb=" O GLU E 185 " (cutoff:3.500A) Processing helix chain 'E' and resid 207 through 209 No H-bonds generated for 'chain 'E' and resid 207 through 209' Processing helix chain 'E' and resid 214 through 221 Processing helix chain 'E' and resid 238 through 240 No H-bonds generated for 'chain 'E' and resid 238 through 240' Processing helix chain 'E' and resid 257 through 263 Processing helix chain 'E' and resid 266 through 269 No H-bonds generated for 'chain 'E' and resid 266 through 269' Processing helix chain 'E' and resid 271 through 279 removed outlier: 4.363A pdb=" N GLU E 279 " --> pdb=" O GLN E 275 " (cutoff:3.500A) Processing helix chain 'E' and resid 281 through 283 No H-bonds generated for 'chain 'E' and resid 281 through 283' Processing helix chain 'E' and resid 300 through 307 removed outlier: 3.739A pdb=" N LEU E 306 " --> pdb=" O ARG E 303 " (cutoff:3.500A) Processing helix chain 'F' and resid 17 through 36 Proline residue: F 28 - end of helix removed outlier: 3.526A pdb=" N ACSS F 31 " --> pdb=" O GLY F 27 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N ALA F 35 " --> pdb=" O ACSS F 31 " (cutoff:3.500A) removed outlier: 4.177A pdb=" N ARG F 36 " --> pdb=" O MET F 32 " (cutoff:3.500A) Processing helix chain 'F' and resid 83 through 89 removed outlier: 3.619A pdb=" N GLU F 87 " --> pdb=" O TRP F 83 " (cutoff:3.500A) Processing helix chain 'F' and resid 94 through 103 removed outlier: 3.610A pdb=" N ARG F 99 " --> pdb=" O SER F 95 " (cutoff:3.500A) Processing helix chain 'F' and resid 105 through 107 No H-bonds generated for 'chain 'F' and resid 105 through 107' Processing helix chain 'F' and resid 137 through 142 Processing helix chain 'F' and resid 173 through 189 removed outlier: 5.136A pdb=" N LYS F 189 " --> pdb=" O GLU F 185 " (cutoff:3.500A) Processing helix chain 'F' and resid 207 through 209 No H-bonds generated for 'chain 'F' and resid 207 through 209' Processing helix chain 'F' and resid 214 through 221 Processing helix chain 'F' and resid 238 through 240 No H-bonds generated for 'chain 'F' and resid 238 through 240' Processing helix chain 'F' and resid 257 through 263 Processing helix chain 'F' and resid 266 through 269 No H-bonds generated for 'chain 'F' and resid 266 through 269' Processing helix chain 'F' and resid 271 through 279 removed outlier: 4.364A pdb=" N GLU F 279 " --> pdb=" O GLN F 275 " (cutoff:3.500A) Processing helix chain 'F' and resid 281 through 283 No H-bonds generated for 'chain 'F' and resid 281 through 283' Processing helix chain 'F' and resid 300 through 307 removed outlier: 3.738A pdb=" N LEU F 306 " --> pdb=" O ARG F 303 " (cutoff:3.500A) Processing helix chain 'G' and resid 17 through 36 Proline residue: G 28 - end of helix removed outlier: 3.527A pdb=" N ACSS G 31 " --> pdb=" O GLY G 27 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N ALA G 35 " --> pdb=" O ACSS G 31 " (cutoff:3.500A) removed outlier: 4.177A pdb=" N ARG G 36 " --> pdb=" O MET G 32 " (cutoff:3.500A) Processing helix chain 'G' and resid 83 through 89 removed outlier: 3.619A pdb=" N GLU G 87 " --> pdb=" O TRP G 83 " (cutoff:3.500A) Processing helix chain 'G' and resid 94 through 103 removed outlier: 3.611A pdb=" N ARG G 99 " --> pdb=" O SER G 95 " (cutoff:3.500A) Processing helix chain 'G' and resid 105 through 107 No H-bonds generated for 'chain 'G' and resid 105 through 107' Processing helix chain 'G' and resid 137 through 142 Processing helix chain 'G' and resid 173 through 189 removed outlier: 5.136A pdb=" N LYS G 189 " --> pdb=" O GLU G 185 " (cutoff:3.500A) Processing helix chain 'G' and resid 207 through 209 No H-bonds generated for 'chain 'G' and resid 207 through 209' Processing helix chain 'G' and resid 214 through 221 Processing helix chain 'G' and resid 238 through 240 No H-bonds generated for 'chain 'G' and resid 238 through 240' Processing helix chain 'G' and resid 257 through 263 Processing helix chain 'G' and resid 266 through 269 No H-bonds generated for 'chain 'G' and resid 266 through 269' Processing helix chain 'G' and resid 271 through 279 removed outlier: 4.363A pdb=" N GLU G 279 " --> pdb=" O GLN G 275 " (cutoff:3.500A) Processing helix chain 'G' and resid 281 through 283 No H-bonds generated for 'chain 'G' and resid 281 through 283' Processing helix chain 'G' and resid 300 through 307 removed outlier: 3.737A pdb=" N LEU G 306 " --> pdb=" O ARG G 303 " (cutoff:3.500A) Processing helix chain 'H' and resid 17 through 36 Proline residue: H 28 - end of helix removed outlier: 3.526A pdb=" N ACSS H 31 " --> pdb=" O GLY H 27 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N ALA H 35 " --> pdb=" O ACSS H 31 " (cutoff:3.500A) removed outlier: 4.177A pdb=" N ARG H 36 " --> pdb=" O MET H 32 " (cutoff:3.500A) Processing helix chain 'H' and resid 83 through 89 removed outlier: 3.619A pdb=" N GLU H 87 " --> pdb=" O TRP H 83 " (cutoff:3.500A) Processing helix chain 'H' and resid 94 through 103 removed outlier: 3.611A pdb=" N ARG H 99 " --> pdb=" O SER H 95 " (cutoff:3.500A) Processing helix chain 'H' and resid 105 through 107 No H-bonds generated for 'chain 'H' and resid 105 through 107' Processing helix chain 'H' and resid 137 through 142 Processing helix chain 'H' and resid 173 through 189 removed outlier: 5.137A pdb=" N LYS H 189 " --> pdb=" O GLU H 185 " (cutoff:3.500A) Processing helix chain 'H' and resid 207 through 209 No H-bonds generated for 'chain 'H' and resid 207 through 209' Processing helix chain 'H' and resid 214 through 221 Processing helix chain 'H' and resid 238 through 240 No H-bonds generated for 'chain 'H' and resid 238 through 240' Processing helix chain 'H' and resid 257 through 263 Processing helix chain 'H' and resid 266 through 269 No H-bonds generated for 'chain 'H' and resid 266 through 269' Processing helix chain 'H' and resid 271 through 279 removed outlier: 4.363A pdb=" N GLU H 279 " --> pdb=" O GLN H 275 " (cutoff:3.500A) Processing helix chain 'H' and resid 281 through 283 No H-bonds generated for 'chain 'H' and resid 281 through 283' Processing helix chain 'H' and resid 300 through 307 removed outlier: 3.738A pdb=" N LEU H 306 " --> pdb=" O ARG H 303 " (cutoff:3.500A) Processing helix chain 'I' and resid 17 through 36 Proline residue: I 28 - end of helix removed outlier: 3.526A pdb=" N ACSS I 31 " --> pdb=" O GLY I 27 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N ALA I 35 " --> pdb=" O ACSS I 31 " (cutoff:3.500A) removed outlier: 4.178A pdb=" N ARG I 36 " --> pdb=" O MET I 32 " (cutoff:3.500A) Processing helix chain 'I' and resid 83 through 89 removed outlier: 3.619A pdb=" N GLU I 87 " --> pdb=" O TRP I 83 " (cutoff:3.500A) Processing helix chain 'I' and resid 94 through 103 removed outlier: 3.611A pdb=" N ARG I 99 " --> pdb=" O SER I 95 " (cutoff:3.500A) Processing helix chain 'I' and resid 105 through 107 No H-bonds generated for 'chain 'I' and resid 105 through 107' Processing helix chain 'I' and resid 137 through 142 Processing helix chain 'I' and resid 173 through 189 removed outlier: 5.137A pdb=" N LYS I 189 " --> pdb=" O GLU I 185 " (cutoff:3.500A) Processing helix chain 'I' and resid 207 through 209 No H-bonds generated for 'chain 'I' and resid 207 through 209' Processing helix chain 'I' and resid 214 through 221 Processing helix chain 'I' and resid 238 through 240 No H-bonds generated for 'chain 'I' and resid 238 through 240' Processing helix chain 'I' and resid 257 through 263 Processing helix chain 'I' and resid 266 through 269 No H-bonds generated for 'chain 'I' and resid 266 through 269' Processing helix chain 'I' and resid 271 through 279 removed outlier: 4.364A pdb=" N GLU I 279 " --> pdb=" O GLN I 275 " (cutoff:3.500A) Processing helix chain 'I' and resid 281 through 283 No H-bonds generated for 'chain 'I' and resid 281 through 283' Processing helix chain 'I' and resid 300 through 307 removed outlier: 3.738A pdb=" N LEU I 306 " --> pdb=" O ARG I 303 " (cutoff:3.500A) Processing helix chain 'J' and resid 17 through 36 Proline residue: J 28 - end of helix removed outlier: 3.526A pdb=" N ACSS J 31 " --> pdb=" O GLY J 27 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N ALA J 35 " --> pdb=" O ACSS J 31 " (cutoff:3.500A) removed outlier: 4.178A pdb=" N ARG J 36 " --> pdb=" O MET J 32 " (cutoff:3.500A) Processing helix chain 'J' and resid 83 through 89 removed outlier: 3.619A pdb=" N GLU J 87 " --> pdb=" O TRP J 83 " (cutoff:3.500A) Processing helix chain 'J' and resid 94 through 103 removed outlier: 3.611A pdb=" N ARG J 99 " --> pdb=" O SER J 95 " (cutoff:3.500A) Processing helix chain 'J' and resid 105 through 107 No H-bonds generated for 'chain 'J' and resid 105 through 107' Processing helix chain 'J' and resid 137 through 142 Processing helix chain 'J' and resid 173 through 189 removed outlier: 5.137A pdb=" N LYS J 189 " --> pdb=" O GLU J 185 " (cutoff:3.500A) Processing helix chain 'J' and resid 207 through 209 No H-bonds generated for 'chain 'J' and resid 207 through 209' Processing helix chain 'J' and resid 214 through 221 Processing helix chain 'J' and resid 238 through 240 No H-bonds generated for 'chain 'J' and resid 238 through 240' Processing helix chain 'J' and resid 257 through 263 Processing helix chain 'J' and resid 266 through 269 No H-bonds generated for 'chain 'J' and resid 266 through 269' Processing helix chain 'J' and resid 271 through 279 removed outlier: 4.363A pdb=" N GLU J 279 " --> pdb=" O GLN J 275 " (cutoff:3.500A) Processing helix chain 'J' and resid 281 through 283 No H-bonds generated for 'chain 'J' and resid 281 through 283' Processing helix chain 'J' and resid 300 through 307 removed outlier: 3.738A pdb=" N LEU J 306 " --> pdb=" O ARG J 303 " (cutoff:3.500A) Processing helix chain 'K' and resid 17 through 36 Proline residue: K 28 - end of helix removed outlier: 3.526A pdb=" N ACSS K 31 " --> pdb=" O GLY K 27 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N ALA K 35 " --> pdb=" O ACSS K 31 " (cutoff:3.500A) removed outlier: 4.178A pdb=" N ARG K 36 " --> pdb=" O MET K 32 " (cutoff:3.500A) Processing helix chain 'K' and resid 83 through 89 removed outlier: 3.619A pdb=" N GLU K 87 " --> pdb=" O TRP K 83 " (cutoff:3.500A) Processing helix chain 'K' and resid 94 through 103 removed outlier: 3.611A pdb=" N ARG K 99 " --> pdb=" O SER K 95 " (cutoff:3.500A) Processing helix chain 'K' and resid 105 through 107 No H-bonds generated for 'chain 'K' and resid 105 through 107' Processing helix chain 'K' and resid 137 through 142 Processing helix chain 'K' and resid 173 through 189 removed outlier: 5.137A pdb=" N LYS K 189 " --> pdb=" O GLU K 185 " (cutoff:3.500A) Processing helix chain 'K' and resid 207 through 209 No H-bonds generated for 'chain 'K' and resid 207 through 209' Processing helix chain 'K' and resid 214 through 221 Processing helix chain 'K' and resid 238 through 240 No H-bonds generated for 'chain 'K' and resid 238 through 240' Processing helix chain 'K' and resid 257 through 263 Processing helix chain 'K' and resid 266 through 269 No H-bonds generated for 'chain 'K' and resid 266 through 269' Processing helix chain 'K' and resid 271 through 279 removed outlier: 4.364A pdb=" N GLU K 279 " --> pdb=" O GLN K 275 " (cutoff:3.500A) Processing helix chain 'K' and resid 281 through 283 No H-bonds generated for 'chain 'K' and resid 281 through 283' Processing helix chain 'K' and resid 300 through 307 removed outlier: 3.738A pdb=" N LEU K 306 " --> pdb=" O ARG K 303 " (cutoff:3.500A) Processing helix chain 'L' and resid 17 through 36 Proline residue: L 28 - end of helix removed outlier: 3.526A pdb=" N ACSS L 31 " --> pdb=" O GLY L 27 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N ALA L 35 " --> pdb=" O ACSS L 31 " (cutoff:3.500A) removed outlier: 4.178A pdb=" N ARG L 36 " --> pdb=" O MET L 32 " (cutoff:3.500A) Processing helix chain 'L' and resid 83 through 89 removed outlier: 3.619A pdb=" N GLU L 87 " --> pdb=" O TRP L 83 " (cutoff:3.500A) Processing helix chain 'L' and resid 94 through 103 removed outlier: 3.611A pdb=" N ARG L 99 " --> pdb=" O SER L 95 " (cutoff:3.500A) Processing helix chain 'L' and resid 105 through 107 No H-bonds generated for 'chain 'L' and resid 105 through 107' Processing helix chain 'L' and resid 137 through 142 Processing helix chain 'L' and resid 173 through 189 removed outlier: 5.137A pdb=" N LYS L 189 " --> pdb=" O GLU L 185 " (cutoff:3.500A) Processing helix chain 'L' and resid 207 through 209 No H-bonds generated for 'chain 'L' and resid 207 through 209' Processing helix chain 'L' and resid 214 through 221 Processing helix chain 'L' and resid 257 through 263 Processing helix chain 'L' and resid 266 through 269 No H-bonds generated for 'chain 'L' and resid 266 through 269' Processing helix chain 'L' and resid 271 through 279 removed outlier: 4.363A pdb=" N GLU L 279 " --> pdb=" O GLN L 275 " (cutoff:3.500A) Processing helix chain 'L' and resid 281 through 283 No H-bonds generated for 'chain 'L' and resid 281 through 283' Processing helix chain 'L' and resid 300 through 307 removed outlier: 3.738A pdb=" N LEU L 306 " --> pdb=" O ARG L 303 " (cutoff:3.500A) Processing helix chain 'M' and resid 17 through 36 Proline residue: M 28 - end of helix removed outlier: 3.527A pdb=" N ACSS M 31 " --> pdb=" O GLY M 27 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N ALA M 35 " --> pdb=" O ACSS M 31 " (cutoff:3.500A) removed outlier: 4.177A pdb=" N ARG M 36 " --> pdb=" O MET M 32 " (cutoff:3.500A) Processing helix chain 'M' and resid 83 through 89 removed outlier: 3.619A pdb=" N GLU M 87 " --> pdb=" O TRP M 83 " (cutoff:3.500A) Processing helix chain 'M' and resid 94 through 103 removed outlier: 3.611A pdb=" N ARG M 99 " --> pdb=" O SER M 95 " (cutoff:3.500A) Processing helix chain 'M' and resid 105 through 107 No H-bonds generated for 'chain 'M' and resid 105 through 107' Processing helix chain 'M' and resid 137 through 142 Processing helix chain 'M' and resid 173 through 189 removed outlier: 5.136A pdb=" N LYS M 189 " --> pdb=" O GLU M 185 " (cutoff:3.500A) Processing helix chain 'M' and resid 207 through 209 No H-bonds generated for 'chain 'M' and resid 207 through 209' Processing helix chain 'M' and resid 214 through 221 Processing helix chain 'M' and resid 238 through 241 removed outlier: 3.965A pdb=" N ALA M 241 " --> pdb=" O VAL M 238 " (cutoff:3.500A) No H-bonds generated for 'chain 'M' and resid 238 through 241' Processing helix chain 'M' and resid 257 through 263 Processing helix chain 'M' and resid 266 through 269 No H-bonds generated for 'chain 'M' and resid 266 through 269' Processing helix chain 'M' and resid 271 through 279 removed outlier: 4.363A pdb=" N GLU M 279 " --> pdb=" O GLN M 275 " (cutoff:3.500A) Processing helix chain 'M' and resid 281 through 283 No H-bonds generated for 'chain 'M' and resid 281 through 283' Processing helix chain 'M' and resid 300 through 307 removed outlier: 3.737A pdb=" N LEU M 306 " --> pdb=" O ARG M 303 " (cutoff:3.500A) Processing helix chain 'N' and resid 17 through 36 Proline residue: N 28 - end of helix removed outlier: 3.526A pdb=" N ACSS N 31 " --> pdb=" O GLY N 27 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N ALA N 35 " --> pdb=" O ACSS N 31 " (cutoff:3.500A) removed outlier: 4.177A pdb=" N ARG N 36 " --> pdb=" O MET N 32 " (cutoff:3.500A) Processing helix chain 'N' and resid 83 through 89 removed outlier: 3.619A pdb=" N GLU N 87 " --> pdb=" O TRP N 83 " (cutoff:3.500A) Processing helix chain 'N' and resid 94 through 103 removed outlier: 3.611A pdb=" N ARG N 99 " --> pdb=" O SER N 95 " (cutoff:3.500A) Processing helix chain 'N' and resid 105 through 107 No H-bonds generated for 'chain 'N' and resid 105 through 107' Processing helix chain 'N' and resid 137 through 142 Processing helix chain 'N' and resid 173 through 189 removed outlier: 5.137A pdb=" N LYS N 189 " --> pdb=" O GLU N 185 " (cutoff:3.500A) Processing helix chain 'N' and resid 207 through 209 No H-bonds generated for 'chain 'N' and resid 207 through 209' Processing helix chain 'N' and resid 214 through 221 Processing helix chain 'N' and resid 238 through 241 removed outlier: 3.959A pdb=" N ALA N 241 " --> pdb=" O VAL N 238 " (cutoff:3.500A) No H-bonds generated for 'chain 'N' and resid 238 through 241' Processing helix chain 'N' and resid 257 through 263 Processing helix chain 'N' and resid 266 through 269 No H-bonds generated for 'chain 'N' and resid 266 through 269' Processing helix chain 'N' and resid 271 through 279 removed outlier: 4.363A pdb=" N GLU N 279 " --> pdb=" O GLN N 275 " (cutoff:3.500A) Processing helix chain 'N' and resid 281 through 283 No H-bonds generated for 'chain 'N' and resid 281 through 283' Processing helix chain 'N' and resid 300 through 307 removed outlier: 3.738A pdb=" N LEU N 306 " --> pdb=" O ARG N 303 " (cutoff:3.500A) Processing helix chain 'O' and resid 17 through 36 Proline residue: O 28 - end of helix removed outlier: 3.526A pdb=" N ACSS O 31 " --> pdb=" O GLY O 27 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N ALA O 35 " --> pdb=" O ACSS O 31 " (cutoff:3.500A) removed outlier: 4.178A pdb=" N ARG O 36 " --> pdb=" O MET O 32 " (cutoff:3.500A) Processing helix chain 'O' and resid 83 through 89 removed outlier: 3.619A pdb=" N GLU O 87 " --> pdb=" O TRP O 83 " (cutoff:3.500A) Processing helix chain 'O' and resid 94 through 103 removed outlier: 3.610A pdb=" N ARG O 99 " --> pdb=" O SER O 95 " (cutoff:3.500A) Processing helix chain 'O' and resid 105 through 107 No H-bonds generated for 'chain 'O' and resid 105 through 107' Processing helix chain 'O' and resid 137 through 142 Processing helix chain 'O' and resid 173 through 189 removed outlier: 5.136A pdb=" N LYS O 189 " --> pdb=" O GLU O 185 " (cutoff:3.500A) Processing helix chain 'O' and resid 207 through 209 No H-bonds generated for 'chain 'O' and resid 207 through 209' Processing helix chain 'O' and resid 214 through 221 Processing helix chain 'O' and resid 238 through 240 No H-bonds generated for 'chain 'O' and resid 238 through 240' Processing helix chain 'O' and resid 257 through 263 Processing helix chain 'O' and resid 266 through 269 No H-bonds generated for 'chain 'O' and resid 266 through 269' Processing helix chain 'O' and resid 271 through 279 removed outlier: 4.363A pdb=" N GLU O 279 " --> pdb=" O GLN O 275 " (cutoff:3.500A) Processing helix chain 'O' and resid 281 through 283 No H-bonds generated for 'chain 'O' and resid 281 through 283' Processing helix chain 'O' and resid 300 through 307 removed outlier: 3.739A pdb=" N LEU O 306 " --> pdb=" O ARG O 303 " (cutoff:3.500A) Processing helix chain 'P' and resid 17 through 36 Proline residue: P 28 - end of helix removed outlier: 3.526A pdb=" N ACSS P 31 " --> pdb=" O GLY P 27 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N ALA P 35 " --> pdb=" O ACSS P 31 " (cutoff:3.500A) removed outlier: 4.177A pdb=" N ARG P 36 " --> pdb=" O MET P 32 " (cutoff:3.500A) Processing helix chain 'P' and resid 83 through 89 removed outlier: 3.619A pdb=" N GLU P 87 " --> pdb=" O TRP P 83 " (cutoff:3.500A) Processing helix chain 'P' and resid 94 through 103 removed outlier: 3.610A pdb=" N ARG P 99 " --> pdb=" O SER P 95 " (cutoff:3.500A) Processing helix chain 'P' and resid 105 through 107 No H-bonds generated for 'chain 'P' and resid 105 through 107' Processing helix chain 'P' and resid 137 through 142 Processing helix chain 'P' and resid 173 through 189 removed outlier: 5.136A pdb=" N LYS P 189 " --> pdb=" O GLU P 185 " (cutoff:3.500A) Processing helix chain 'P' and resid 207 through 209 No H-bonds generated for 'chain 'P' and resid 207 through 209' Processing helix chain 'P' and resid 214 through 221 Processing helix chain 'P' and resid 238 through 240 No H-bonds generated for 'chain 'P' and resid 238 through 240' Processing helix chain 'P' and resid 257 through 263 Processing helix chain 'P' and resid 266 through 269 No H-bonds generated for 'chain 'P' and resid 266 through 269' Processing helix chain 'P' and resid 271 through 279 removed outlier: 4.364A pdb=" N GLU P 279 " --> pdb=" O GLN P 275 " (cutoff:3.500A) Processing helix chain 'P' and resid 281 through 283 No H-bonds generated for 'chain 'P' and resid 281 through 283' Processing helix chain 'P' and resid 300 through 307 removed outlier: 3.738A pdb=" N LEU P 306 " --> pdb=" O ARG P 303 " (cutoff:3.500A) Processing helix chain 'Q' and resid 17 through 36 Proline residue: Q 28 - end of helix removed outlier: 3.526A pdb=" N ACSS Q 31 " --> pdb=" O GLY Q 27 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N ALA Q 35 " --> pdb=" O ACSS Q 31 " (cutoff:3.500A) removed outlier: 4.177A pdb=" N ARG Q 36 " --> pdb=" O MET Q 32 " (cutoff:3.500A) Processing helix chain 'Q' and resid 83 through 89 removed outlier: 3.619A pdb=" N GLU Q 87 " --> pdb=" O TRP Q 83 " (cutoff:3.500A) Processing helix chain 'Q' and resid 94 through 103 removed outlier: 3.611A pdb=" N ARG Q 99 " --> pdb=" O SER Q 95 " (cutoff:3.500A) Processing helix chain 'Q' and resid 105 through 107 No H-bonds generated for 'chain 'Q' and resid 105 through 107' Processing helix chain 'Q' and resid 137 through 142 Processing helix chain 'Q' and resid 173 through 189 removed outlier: 5.137A pdb=" N LYS Q 189 " --> pdb=" O GLU Q 185 " (cutoff:3.500A) Processing helix chain 'Q' and resid 207 through 209 No H-bonds generated for 'chain 'Q' and resid 207 through 209' Processing helix chain 'Q' and resid 214 through 221 Processing helix chain 'Q' and resid 238 through 240 No H-bonds generated for 'chain 'Q' and resid 238 through 240' Processing helix chain 'Q' and resid 257 through 263 Processing helix chain 'Q' and resid 266 through 269 No H-bonds generated for 'chain 'Q' and resid 266 through 269' Processing helix chain 'Q' and resid 271 through 279 removed outlier: 4.363A pdb=" N GLU Q 279 " --> pdb=" O GLN Q 275 " (cutoff:3.500A) Processing helix chain 'Q' and resid 281 through 283 No H-bonds generated for 'chain 'Q' and resid 281 through 283' Processing helix chain 'Q' and resid 300 through 307 removed outlier: 3.738A pdb=" N LEU Q 306 " --> pdb=" O ARG Q 303 " (cutoff:3.500A) Processing helix chain 'R' and resid 17 through 36 Proline residue: R 28 - end of helix removed outlier: 3.526A pdb=" N ACSS R 31 " --> pdb=" O GLY R 27 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N ALA R 35 " --> pdb=" O ACSS R 31 " (cutoff:3.500A) removed outlier: 4.178A pdb=" N ARG R 36 " --> pdb=" O MET R 32 " (cutoff:3.500A) Processing helix chain 'R' and resid 83 through 89 removed outlier: 3.619A pdb=" N GLU R 87 " --> pdb=" O TRP R 83 " (cutoff:3.500A) Processing helix chain 'R' and resid 94 through 103 removed outlier: 3.610A pdb=" N ARG R 99 " --> pdb=" O SER R 95 " (cutoff:3.500A) Processing helix chain 'R' and resid 105 through 107 No H-bonds generated for 'chain 'R' and resid 105 through 107' Processing helix chain 'R' and resid 137 through 142 Processing helix chain 'R' and resid 173 through 189 removed outlier: 5.136A pdb=" N LYS R 189 " --> pdb=" O GLU R 185 " (cutoff:3.500A) Processing helix chain 'R' and resid 207 through 209 No H-bonds generated for 'chain 'R' and resid 207 through 209' Processing helix chain 'R' and resid 214 through 221 Processing helix chain 'R' and resid 238 through 241 removed outlier: 3.958A pdb=" N ALA R 241 " --> pdb=" O VAL R 238 " (cutoff:3.500A) No H-bonds generated for 'chain 'R' and resid 238 through 241' Processing helix chain 'R' and resid 257 through 263 Processing helix chain 'R' and resid 266 through 269 No H-bonds generated for 'chain 'R' and resid 266 through 269' Processing helix chain 'R' and resid 271 through 279 removed outlier: 4.363A pdb=" N GLU R 279 " --> pdb=" O GLN R 275 " (cutoff:3.500A) Processing helix chain 'R' and resid 281 through 283 No H-bonds generated for 'chain 'R' and resid 281 through 283' Processing helix chain 'R' and resid 300 through 307 removed outlier: 3.739A pdb=" N LEU R 306 " --> pdb=" O ARG R 303 " (cutoff:3.500A) Processing helix chain 'S' and resid 17 through 36 Proline residue: S 28 - end of helix removed outlier: 3.526A pdb=" N ACSS S 31 " --> pdb=" O GLY S 27 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N ALA S 35 " --> pdb=" O ACSS S 31 " (cutoff:3.500A) removed outlier: 4.177A pdb=" N ARG S 36 " --> pdb=" O MET S 32 " (cutoff:3.500A) Processing helix chain 'S' and resid 83 through 89 removed outlier: 3.619A pdb=" N GLU S 87 " --> pdb=" O TRP S 83 " (cutoff:3.500A) Processing helix chain 'S' and resid 94 through 103 removed outlier: 3.610A pdb=" N ARG S 99 " --> pdb=" O SER S 95 " (cutoff:3.500A) Processing helix chain 'S' and resid 105 through 107 No H-bonds generated for 'chain 'S' and resid 105 through 107' Processing helix chain 'S' and resid 137 through 142 Processing helix chain 'S' and resid 173 through 189 removed outlier: 5.136A pdb=" N LYS S 189 " --> pdb=" O GLU S 185 " (cutoff:3.500A) Processing helix chain 'S' and resid 207 through 209 No H-bonds generated for 'chain 'S' and resid 207 through 209' Processing helix chain 'S' and resid 214 through 221 Processing helix chain 'S' and resid 238 through 240 No H-bonds generated for 'chain 'S' and resid 238 through 240' Processing helix chain 'S' and resid 257 through 263 Processing helix chain 'S' and resid 266 through 269 No H-bonds generated for 'chain 'S' and resid 266 through 269' Processing helix chain 'S' and resid 271 through 279 removed outlier: 4.364A pdb=" N GLU S 279 " --> pdb=" O GLN S 275 " (cutoff:3.500A) Processing helix chain 'S' and resid 281 through 283 No H-bonds generated for 'chain 'S' and resid 281 through 283' Processing helix chain 'S' and resid 300 through 307 removed outlier: 3.738A pdb=" N LEU S 306 " --> pdb=" O ARG S 303 " (cutoff:3.500A) Processing helix chain 'T' and resid 17 through 36 Proline residue: T 28 - end of helix removed outlier: 3.527A pdb=" N ACSS T 31 " --> pdb=" O GLY T 27 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N ALA T 35 " --> pdb=" O ACSS T 31 " (cutoff:3.500A) removed outlier: 4.177A pdb=" N ARG T 36 " --> pdb=" O MET T 32 " (cutoff:3.500A) Processing helix chain 'T' and resid 83 through 89 removed outlier: 3.619A pdb=" N GLU T 87 " --> pdb=" O TRP T 83 " (cutoff:3.500A) Processing helix chain 'T' and resid 94 through 103 removed outlier: 3.611A pdb=" N ARG T 99 " --> pdb=" O SER T 95 " (cutoff:3.500A) Processing helix chain 'T' and resid 105 through 107 No H-bonds generated for 'chain 'T' and resid 105 through 107' Processing helix chain 'T' and resid 137 through 142 Processing helix chain 'T' and resid 173 through 189 removed outlier: 5.136A pdb=" N LYS T 189 " --> pdb=" O GLU T 185 " (cutoff:3.500A) Processing helix chain 'T' and resid 207 through 209 No H-bonds generated for 'chain 'T' and resid 207 through 209' Processing helix chain 'T' and resid 214 through 221 Processing helix chain 'T' and resid 238 through 240 No H-bonds generated for 'chain 'T' and resid 238 through 240' Processing helix chain 'T' and resid 257 through 263 Processing helix chain 'T' and resid 266 through 269 No H-bonds generated for 'chain 'T' and resid 266 through 269' Processing helix chain 'T' and resid 271 through 279 removed outlier: 4.363A pdb=" N GLU T 279 " --> pdb=" O GLN T 275 " (cutoff:3.500A) Processing helix chain 'T' and resid 281 through 283 No H-bonds generated for 'chain 'T' and resid 281 through 283' Processing helix chain 'T' and resid 300 through 307 removed outlier: 3.737A pdb=" N LEU T 306 " --> pdb=" O ARG T 303 " (cutoff:3.500A) Processing helix chain 'U' and resid 17 through 36 Proline residue: U 28 - end of helix removed outlier: 3.526A pdb=" N ACSS U 31 " --> pdb=" O GLY U 27 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N ALA U 35 " --> pdb=" O ACSS U 31 " (cutoff:3.500A) removed outlier: 4.177A pdb=" N ARG U 36 " --> pdb=" O MET U 32 " (cutoff:3.500A) Processing helix chain 'U' and resid 83 through 89 removed outlier: 3.619A pdb=" N GLU U 87 " --> pdb=" O TRP U 83 " (cutoff:3.500A) Processing helix chain 'U' and resid 94 through 103 removed outlier: 3.610A pdb=" N ARG U 99 " --> pdb=" O SER U 95 " (cutoff:3.500A) Processing helix chain 'U' and resid 105 through 107 No H-bonds generated for 'chain 'U' and resid 105 through 107' Processing helix chain 'U' and resid 137 through 142 Processing helix chain 'U' and resid 173 through 189 removed outlier: 5.136A pdb=" N LYS U 189 " --> pdb=" O GLU U 185 " (cutoff:3.500A) Processing helix chain 'U' and resid 207 through 209 No H-bonds generated for 'chain 'U' and resid 207 through 209' Processing helix chain 'U' and resid 214 through 221 Processing helix chain 'U' and resid 238 through 240 No H-bonds generated for 'chain 'U' and resid 238 through 240' Processing helix chain 'U' and resid 257 through 263 Processing helix chain 'U' and resid 266 through 269 No H-bonds generated for 'chain 'U' and resid 266 through 269' Processing helix chain 'U' and resid 271 through 279 removed outlier: 4.364A pdb=" N GLU U 279 " --> pdb=" O GLN U 275 " (cutoff:3.500A) Processing helix chain 'U' and resid 281 through 283 No H-bonds generated for 'chain 'U' and resid 281 through 283' Processing helix chain 'U' and resid 300 through 307 removed outlier: 3.738A pdb=" N LEU U 306 " --> pdb=" O ARG U 303 " (cutoff:3.500A) Processing helix chain 'V' and resid 17 through 36 Proline residue: V 28 - end of helix removed outlier: 3.527A pdb=" N ACSS V 31 " --> pdb=" O GLY V 27 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N ALA V 35 " --> pdb=" O ACSS V 31 " (cutoff:3.500A) removed outlier: 4.177A pdb=" N ARG V 36 " --> pdb=" O MET V 32 " (cutoff:3.500A) Processing helix chain 'V' and resid 83 through 89 removed outlier: 3.619A pdb=" N GLU V 87 " --> pdb=" O TRP V 83 " (cutoff:3.500A) Processing helix chain 'V' and resid 94 through 103 removed outlier: 3.611A pdb=" N ARG V 99 " --> pdb=" O SER V 95 " (cutoff:3.500A) Processing helix chain 'V' and resid 105 through 107 No H-bonds generated for 'chain 'V' and resid 105 through 107' Processing helix chain 'V' and resid 137 through 142 Processing helix chain 'V' and resid 173 through 189 removed outlier: 5.136A pdb=" N LYS V 189 " --> pdb=" O GLU V 185 " (cutoff:3.500A) Processing helix chain 'V' and resid 207 through 209 No H-bonds generated for 'chain 'V' and resid 207 through 209' Processing helix chain 'V' and resid 214 through 221 Processing helix chain 'V' and resid 238 through 241 removed outlier: 3.958A pdb=" N ALA V 241 " --> pdb=" O VAL V 238 " (cutoff:3.500A) No H-bonds generated for 'chain 'V' and resid 238 through 241' Processing helix chain 'V' and resid 257 through 263 Processing helix chain 'V' and resid 266 through 269 No H-bonds generated for 'chain 'V' and resid 266 through 269' Processing helix chain 'V' and resid 271 through 279 removed outlier: 4.363A pdb=" N GLU V 279 " --> pdb=" O GLN V 275 " (cutoff:3.500A) Processing helix chain 'V' and resid 281 through 283 No H-bonds generated for 'chain 'V' and resid 281 through 283' Processing helix chain 'V' and resid 300 through 307 removed outlier: 3.737A pdb=" N LEU V 306 " --> pdb=" O ARG V 303 " (cutoff:3.500A) Processing helix chain 'W' and resid 17 through 36 Proline residue: W 28 - end of helix removed outlier: 3.526A pdb=" N ACSS W 31 " --> pdb=" O GLY W 27 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N ALA W 35 " --> pdb=" O ACSS W 31 " (cutoff:3.500A) removed outlier: 4.177A pdb=" N ARG W 36 " --> pdb=" O MET W 32 " (cutoff:3.500A) Processing helix chain 'W' and resid 83 through 89 removed outlier: 3.619A pdb=" N GLU W 87 " --> pdb=" O TRP W 83 " (cutoff:3.500A) Processing helix chain 'W' and resid 94 through 103 removed outlier: 3.611A pdb=" N ARG W 99 " --> pdb=" O SER W 95 " (cutoff:3.500A) Processing helix chain 'W' and resid 105 through 107 No H-bonds generated for 'chain 'W' and resid 105 through 107' Processing helix chain 'W' and resid 137 through 142 Processing helix chain 'W' and resid 173 through 189 removed outlier: 5.137A pdb=" N LYS W 189 " --> pdb=" O GLU W 185 " (cutoff:3.500A) Processing helix chain 'W' and resid 207 through 209 No H-bonds generated for 'chain 'W' and resid 207 through 209' Processing helix chain 'W' and resid 214 through 221 Processing helix chain 'W' and resid 238 through 241 removed outlier: 3.955A pdb=" N ALA W 241 " --> pdb=" O VAL W 238 " (cutoff:3.500A) No H-bonds generated for 'chain 'W' and resid 238 through 241' Processing helix chain 'W' and resid 257 through 263 Processing helix chain 'W' and resid 266 through 269 No H-bonds generated for 'chain 'W' and resid 266 through 269' Processing helix chain 'W' and resid 271 through 279 removed outlier: 4.363A pdb=" N GLU W 279 " --> pdb=" O GLN W 275 " (cutoff:3.500A) Processing helix chain 'W' and resid 281 through 283 No H-bonds generated for 'chain 'W' and resid 281 through 283' Processing helix chain 'W' and resid 300 through 307 removed outlier: 3.738A pdb=" N LEU W 306 " --> pdb=" O ARG W 303 " (cutoff:3.500A) Processing helix chain 'X' and resid 17 through 36 Proline residue: X 28 - end of helix removed outlier: 3.526A pdb=" N ACSS X 31 " --> pdb=" O GLY X 27 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N ALA X 35 " --> pdb=" O ACSS X 31 " (cutoff:3.500A) removed outlier: 4.178A pdb=" N ARG X 36 " --> pdb=" O MET X 32 " (cutoff:3.500A) Processing helix chain 'X' and resid 83 through 89 removed outlier: 3.619A pdb=" N GLU X 87 " --> pdb=" O TRP X 83 " (cutoff:3.500A) Processing helix chain 'X' and resid 94 through 103 removed outlier: 3.611A pdb=" N ARG X 99 " --> pdb=" O SER X 95 " (cutoff:3.500A) Processing helix chain 'X' and resid 105 through 107 No H-bonds generated for 'chain 'X' and resid 105 through 107' Processing helix chain 'X' and resid 137 through 142 Processing helix chain 'X' and resid 173 through 189 removed outlier: 5.136A pdb=" N LYS X 189 " --> pdb=" O GLU X 185 " (cutoff:3.500A) Processing helix chain 'X' and resid 207 through 209 No H-bonds generated for 'chain 'X' and resid 207 through 209' Processing helix chain 'X' and resid 214 through 221 Processing helix chain 'X' and resid 238 through 240 No H-bonds generated for 'chain 'X' and resid 238 through 240' Processing helix chain 'X' and resid 257 through 263 Processing helix chain 'X' and resid 266 through 269 No H-bonds generated for 'chain 'X' and resid 266 through 269' Processing helix chain 'X' and resid 271 through 279 removed outlier: 4.363A pdb=" N GLU X 279 " --> pdb=" O GLN X 275 " (cutoff:3.500A) Processing helix chain 'X' and resid 281 through 283 No H-bonds generated for 'chain 'X' and resid 281 through 283' Processing helix chain 'X' and resid 300 through 307 removed outlier: 3.738A pdb=" N LEU X 306 " --> pdb=" O ARG X 303 " (cutoff:3.500A) Processing sheet with id= A, first strand: chain 'A' and resid 71 through 80 removed outlier: 4.713A pdb=" N GLU A 114 " --> pdb=" O SER A 205 " (cutoff:3.500A) removed outlier: 6.261A pdb=" N GLU A 118 " --> pdb=" O GLU A 201 " (cutoff:3.500A) removed outlier: 5.627A pdb=" N GLU A 201 " --> pdb=" O GLU A 118 " (cutoff:3.500A) removed outlier: 6.548A pdb=" N GLU A 253 " --> pdb=" O LEU A 194 " (cutoff:3.500A) removed outlier: 4.266A pdb=" N ALA A 196 " --> pdb=" O HIS A 251 " (cutoff:3.500A) removed outlier: 6.752A pdb=" N HIS A 251 " --> pdb=" O ALA A 196 " (cutoff:3.500A) removed outlier: 4.520A pdb=" N VAL A 198 " --> pdb=" O ILE A 249 " (cutoff:3.500A) removed outlier: 6.657A pdb=" N ILE A 249 " --> pdb=" O VAL A 198 " (cutoff:3.500A) removed outlier: 4.759A pdb=" N LYS A 200 " --> pdb=" O GLN A 247 " (cutoff:3.500A) removed outlier: 7.130A pdb=" N GLN A 247 " --> pdb=" O LYS A 200 " (cutoff:3.500A) removed outlier: 7.010A pdb=" N ASN A 45 " --> pdb=" O MET A 296 " (cutoff:3.500A) removed outlier: 4.784A pdb=" N GLU A 298 " --> pdb=" O PHE A 43 " (cutoff:3.500A) removed outlier: 6.505A pdb=" N PHE A 43 " --> pdb=" O GLU A 298 " (cutoff:3.500A) removed outlier: 6.636A pdb=" N PHE A 79 " --> pdb=" O VAL A 41 " (cutoff:3.500A) removed outlier: 4.692A pdb=" N PHE A 43 " --> pdb=" O TYR A 77 " (cutoff:3.500A) removed outlier: 6.746A pdb=" N TYR A 77 " --> pdb=" O PHE A 43 " (cutoff:3.500A) removed outlier: 4.811A pdb=" N ASN A 45 " --> pdb=" O LEU A 75 " (cutoff:3.500A) removed outlier: 6.992A pdb=" N LEU A 75 " --> pdb=" O ASN A 45 " (cutoff:3.500A) Processing sheet with id= B, first strand: chain 'B' and resid 71 through 80 removed outlier: 4.713A pdb=" N GLU B 114 " --> pdb=" O SER B 205 " (cutoff:3.500A) removed outlier: 6.261A pdb=" N GLU B 118 " --> pdb=" O GLU B 201 " (cutoff:3.500A) removed outlier: 5.627A pdb=" N GLU B 201 " --> pdb=" O GLU B 118 " (cutoff:3.500A) removed outlier: 6.548A pdb=" N GLU B 253 " --> pdb=" O LEU B 194 " (cutoff:3.500A) removed outlier: 4.266A pdb=" N ALA B 196 " --> pdb=" O HIS B 251 " (cutoff:3.500A) removed outlier: 6.752A pdb=" N HIS B 251 " --> pdb=" O ALA B 196 " (cutoff:3.500A) removed outlier: 4.520A pdb=" N VAL B 198 " --> pdb=" O ILE B 249 " (cutoff:3.500A) removed outlier: 6.657A pdb=" N ILE B 249 " --> pdb=" O VAL B 198 " (cutoff:3.500A) removed outlier: 4.769A pdb=" N LYS B 200 " --> pdb=" O GLN B 247 " (cutoff:3.500A) removed outlier: 7.126A pdb=" N GLN B 247 " --> pdb=" O LYS B 200 " (cutoff:3.500A) removed outlier: 7.010A pdb=" N ASN B 45 " --> pdb=" O MET B 296 " (cutoff:3.500A) removed outlier: 4.784A pdb=" N GLU B 298 " --> pdb=" O PHE B 43 " (cutoff:3.500A) removed outlier: 6.505A pdb=" N PHE B 43 " --> pdb=" O GLU B 298 " (cutoff:3.500A) removed outlier: 6.636A pdb=" N PHE B 79 " --> pdb=" O VAL B 41 " (cutoff:3.500A) removed outlier: 4.692A pdb=" N PHE B 43 " --> pdb=" O TYR B 77 " (cutoff:3.500A) removed outlier: 6.746A pdb=" N TYR B 77 " --> pdb=" O PHE B 43 " (cutoff:3.500A) removed outlier: 4.811A pdb=" N ASN B 45 " --> pdb=" O LEU B 75 " (cutoff:3.500A) removed outlier: 6.992A pdb=" N LEU B 75 " --> pdb=" O ASN B 45 " (cutoff:3.500A) Processing sheet with id= C, first strand: chain 'C' and resid 71 through 80 removed outlier: 4.713A pdb=" N GLU C 114 " --> pdb=" O SER C 205 " (cutoff:3.500A) removed outlier: 6.261A pdb=" N GLU C 118 " --> pdb=" O GLU C 201 " (cutoff:3.500A) removed outlier: 5.627A pdb=" N GLU C 201 " --> pdb=" O GLU C 118 " (cutoff:3.500A) removed outlier: 6.548A pdb=" N GLU C 253 " --> pdb=" O LEU C 194 " (cutoff:3.500A) removed outlier: 4.266A pdb=" N ALA C 196 " --> pdb=" O HIS C 251 " (cutoff:3.500A) removed outlier: 6.752A pdb=" N HIS C 251 " --> pdb=" O ALA C 196 " (cutoff:3.500A) removed outlier: 4.520A pdb=" N VAL C 198 " --> pdb=" O ILE C 249 " (cutoff:3.500A) removed outlier: 6.657A pdb=" N ILE C 249 " --> pdb=" O VAL C 198 " (cutoff:3.500A) removed outlier: 4.768A pdb=" N LYS C 200 " --> pdb=" O GLN C 247 " (cutoff:3.500A) removed outlier: 7.127A pdb=" N GLN C 247 " --> pdb=" O LYS C 200 " (cutoff:3.500A) removed outlier: 7.010A pdb=" N ASN C 45 " --> pdb=" O MET C 296 " (cutoff:3.500A) removed outlier: 4.784A pdb=" N GLU C 298 " --> pdb=" O PHE C 43 " (cutoff:3.500A) removed outlier: 6.505A pdb=" N PHE C 43 " --> pdb=" O GLU C 298 " (cutoff:3.500A) removed outlier: 6.636A pdb=" N PHE C 79 " --> pdb=" O VAL C 41 " (cutoff:3.500A) removed outlier: 4.692A pdb=" N PHE C 43 " --> pdb=" O TYR C 77 " (cutoff:3.500A) removed outlier: 6.746A pdb=" N TYR C 77 " --> pdb=" O PHE C 43 " (cutoff:3.500A) removed outlier: 4.811A pdb=" N ASN C 45 " --> pdb=" O LEU C 75 " (cutoff:3.500A) removed outlier: 6.992A pdb=" N LEU C 75 " --> pdb=" O ASN C 45 " (cutoff:3.500A) Processing sheet with id= D, first strand: chain 'D' and resid 71 through 80 removed outlier: 4.713A pdb=" N GLU D 114 " --> pdb=" O SER D 205 " (cutoff:3.500A) removed outlier: 6.261A pdb=" N GLU D 118 " --> pdb=" O GLU D 201 " (cutoff:3.500A) removed outlier: 5.627A pdb=" N GLU D 201 " --> pdb=" O GLU D 118 " (cutoff:3.500A) removed outlier: 6.548A pdb=" N GLU D 253 " --> pdb=" O LEU D 194 " (cutoff:3.500A) removed outlier: 4.265A pdb=" N ALA D 196 " --> pdb=" O HIS D 251 " (cutoff:3.500A) removed outlier: 6.753A pdb=" N HIS D 251 " --> pdb=" O ALA D 196 " (cutoff:3.500A) removed outlier: 4.520A pdb=" N VAL D 198 " --> pdb=" O ILE D 249 " (cutoff:3.500A) removed outlier: 6.657A pdb=" N ILE D 249 " --> pdb=" O VAL D 198 " (cutoff:3.500A) removed outlier: 4.776A pdb=" N LYS D 200 " --> pdb=" O GLN D 247 " (cutoff:3.500A) removed outlier: 7.148A pdb=" N GLN D 247 " --> pdb=" O LYS D 200 " (cutoff:3.500A) removed outlier: 7.010A pdb=" N ASN D 45 " --> pdb=" O MET D 296 " (cutoff:3.500A) removed outlier: 4.785A pdb=" N GLU D 298 " --> pdb=" O PHE D 43 " (cutoff:3.500A) removed outlier: 6.506A pdb=" N PHE D 43 " --> pdb=" O GLU D 298 " (cutoff:3.500A) removed outlier: 6.636A pdb=" N PHE D 79 " --> pdb=" O VAL D 41 " (cutoff:3.500A) removed outlier: 4.692A pdb=" N PHE D 43 " --> pdb=" O TYR D 77 " (cutoff:3.500A) removed outlier: 6.746A pdb=" N TYR D 77 " --> pdb=" O PHE D 43 " (cutoff:3.500A) removed outlier: 4.810A pdb=" N ASN D 45 " --> pdb=" O LEU D 75 " (cutoff:3.500A) removed outlier: 6.992A pdb=" N LEU D 75 " --> pdb=" O ASN D 45 " (cutoff:3.500A) Processing sheet with id= E, first strand: chain 'E' and resid 71 through 80 removed outlier: 4.713A pdb=" N GLU E 114 " --> pdb=" O SER E 205 " (cutoff:3.500A) removed outlier: 6.261A pdb=" N GLU E 118 " --> pdb=" O GLU E 201 " (cutoff:3.500A) removed outlier: 5.626A pdb=" N GLU E 201 " --> pdb=" O GLU E 118 " (cutoff:3.500A) removed outlier: 6.548A pdb=" N GLU E 253 " --> pdb=" O LEU E 194 " (cutoff:3.500A) removed outlier: 4.265A pdb=" N ALA E 196 " --> pdb=" O HIS E 251 " (cutoff:3.500A) removed outlier: 6.754A pdb=" N HIS E 251 " --> pdb=" O ALA E 196 " (cutoff:3.500A) removed outlier: 4.520A pdb=" N VAL E 198 " --> pdb=" O ILE E 249 " (cutoff:3.500A) removed outlier: 6.656A pdb=" N ILE E 249 " --> pdb=" O VAL E 198 " (cutoff:3.500A) removed outlier: 4.776A pdb=" N LYS E 200 " --> pdb=" O GLN E 247 " (cutoff:3.500A) removed outlier: 7.137A pdb=" N GLN E 247 " --> pdb=" O LYS E 200 " (cutoff:3.500A) removed outlier: 7.011A pdb=" N ASN E 45 " --> pdb=" O MET E 296 " (cutoff:3.500A) removed outlier: 4.785A pdb=" N GLU E 298 " --> pdb=" O PHE E 43 " (cutoff:3.500A) removed outlier: 6.506A pdb=" N PHE E 43 " --> pdb=" O GLU E 298 " (cutoff:3.500A) removed outlier: 6.637A pdb=" N PHE E 79 " --> pdb=" O VAL E 41 " (cutoff:3.500A) removed outlier: 4.692A pdb=" N PHE E 43 " --> pdb=" O TYR E 77 " (cutoff:3.500A) removed outlier: 6.747A pdb=" N TYR E 77 " --> pdb=" O PHE E 43 " (cutoff:3.500A) removed outlier: 4.810A pdb=" N ASN E 45 " --> pdb=" O LEU E 75 " (cutoff:3.500A) removed outlier: 6.992A pdb=" N LEU E 75 " --> pdb=" O ASN E 45 " (cutoff:3.500A) Processing sheet with id= F, first strand: chain 'F' and resid 71 through 80 removed outlier: 4.713A pdb=" N GLU F 114 " --> pdb=" O SER F 205 " (cutoff:3.500A) removed outlier: 6.260A pdb=" N GLU F 118 " --> pdb=" O GLU F 201 " (cutoff:3.500A) removed outlier: 5.628A pdb=" N GLU F 201 " --> pdb=" O GLU F 118 " (cutoff:3.500A) removed outlier: 6.547A pdb=" N GLU F 253 " --> pdb=" O LEU F 194 " (cutoff:3.500A) removed outlier: 4.264A pdb=" N ALA F 196 " --> pdb=" O HIS F 251 " (cutoff:3.500A) removed outlier: 6.753A pdb=" N HIS F 251 " --> pdb=" O ALA F 196 " (cutoff:3.500A) removed outlier: 4.521A pdb=" N VAL F 198 " --> pdb=" O ILE F 249 " (cutoff:3.500A) removed outlier: 6.657A pdb=" N ILE F 249 " --> pdb=" O VAL F 198 " (cutoff:3.500A) removed outlier: 4.774A pdb=" N LYS F 200 " --> pdb=" O GLN F 247 " (cutoff:3.500A) removed outlier: 7.136A pdb=" N GLN F 247 " --> pdb=" O LYS F 200 " (cutoff:3.500A) removed outlier: 7.010A pdb=" N ASN F 45 " --> pdb=" O MET F 296 " (cutoff:3.500A) removed outlier: 4.785A pdb=" N GLU F 298 " --> pdb=" O PHE F 43 " (cutoff:3.500A) removed outlier: 6.507A pdb=" N PHE F 43 " --> pdb=" O GLU F 298 " (cutoff:3.500A) removed outlier: 6.637A pdb=" N PHE F 79 " --> pdb=" O VAL F 41 " (cutoff:3.500A) removed outlier: 4.692A pdb=" N PHE F 43 " --> pdb=" O TYR F 77 " (cutoff:3.500A) removed outlier: 6.747A pdb=" N TYR F 77 " --> pdb=" O PHE F 43 " (cutoff:3.500A) removed outlier: 4.810A pdb=" N ASN F 45 " --> pdb=" O LEU F 75 " (cutoff:3.500A) removed outlier: 6.992A pdb=" N LEU F 75 " --> pdb=" O ASN F 45 " (cutoff:3.500A) Processing sheet with id= G, first strand: chain 'G' and resid 71 through 80 removed outlier: 4.713A pdb=" N GLU G 114 " --> pdb=" O SER G 205 " (cutoff:3.500A) removed outlier: 6.261A pdb=" N GLU G 118 " --> pdb=" O GLU G 201 " (cutoff:3.500A) removed outlier: 5.626A pdb=" N GLU G 201 " --> pdb=" O GLU G 118 " (cutoff:3.500A) removed outlier: 6.548A pdb=" N GLU G 253 " --> pdb=" O LEU G 194 " (cutoff:3.500A) removed outlier: 4.264A pdb=" N ALA G 196 " --> pdb=" O HIS G 251 " (cutoff:3.500A) removed outlier: 6.753A pdb=" N HIS G 251 " --> pdb=" O ALA G 196 " (cutoff:3.500A) removed outlier: 4.520A pdb=" N VAL G 198 " --> pdb=" O ILE G 249 " (cutoff:3.500A) removed outlier: 6.657A pdb=" N ILE G 249 " --> pdb=" O VAL G 198 " (cutoff:3.500A) removed outlier: 4.767A pdb=" N LYS G 200 " --> pdb=" O GLN G 247 " (cutoff:3.500A) removed outlier: 7.194A pdb=" N GLN G 247 " --> pdb=" O LYS G 200 " (cutoff:3.500A) removed outlier: 7.011A pdb=" N ASN G 45 " --> pdb=" O MET G 296 " (cutoff:3.500A) removed outlier: 4.785A pdb=" N GLU G 298 " --> pdb=" O PHE G 43 " (cutoff:3.500A) removed outlier: 6.506A pdb=" N PHE G 43 " --> pdb=" O GLU G 298 " (cutoff:3.500A) removed outlier: 6.637A pdb=" N PHE G 79 " --> pdb=" O VAL G 41 " (cutoff:3.500A) removed outlier: 4.692A pdb=" N PHE G 43 " --> pdb=" O TYR G 77 " (cutoff:3.500A) removed outlier: 6.747A pdb=" N TYR G 77 " --> pdb=" O PHE G 43 " (cutoff:3.500A) removed outlier: 4.810A pdb=" N ASN G 45 " --> pdb=" O LEU G 75 " (cutoff:3.500A) removed outlier: 6.992A pdb=" N LEU G 75 " --> pdb=" O ASN G 45 " (cutoff:3.500A) Processing sheet with id= H, first strand: chain 'H' and resid 71 through 80 removed outlier: 4.713A pdb=" N GLU H 114 " --> pdb=" O SER H 205 " (cutoff:3.500A) removed outlier: 6.261A pdb=" N GLU H 118 " --> pdb=" O GLU H 201 " (cutoff:3.500A) removed outlier: 5.627A pdb=" N GLU H 201 " --> pdb=" O GLU H 118 " (cutoff:3.500A) removed outlier: 6.548A pdb=" N GLU H 253 " --> pdb=" O LEU H 194 " (cutoff:3.500A) removed outlier: 4.266A pdb=" N ALA H 196 " --> pdb=" O HIS H 251 " (cutoff:3.500A) removed outlier: 6.754A pdb=" N HIS H 251 " --> pdb=" O ALA H 196 " (cutoff:3.500A) removed outlier: 4.521A pdb=" N VAL H 198 " --> pdb=" O ILE H 249 " (cutoff:3.500A) removed outlier: 6.657A pdb=" N ILE H 249 " --> pdb=" O VAL H 198 " (cutoff:3.500A) removed outlier: 4.764A pdb=" N LYS H 200 " --> pdb=" O GLN H 247 " (cutoff:3.500A) removed outlier: 7.128A pdb=" N GLN H 247 " --> pdb=" O LYS H 200 " (cutoff:3.500A) removed outlier: 7.010A pdb=" N ASN H 45 " --> pdb=" O MET H 296 " (cutoff:3.500A) removed outlier: 4.785A pdb=" N GLU H 298 " --> pdb=" O PHE H 43 " (cutoff:3.500A) removed outlier: 6.506A pdb=" N PHE H 43 " --> pdb=" O GLU H 298 " (cutoff:3.500A) removed outlier: 6.637A pdb=" N PHE H 79 " --> pdb=" O VAL H 41 " (cutoff:3.500A) removed outlier: 4.692A pdb=" N PHE H 43 " --> pdb=" O TYR H 77 " (cutoff:3.500A) removed outlier: 6.746A pdb=" N TYR H 77 " --> pdb=" O PHE H 43 " (cutoff:3.500A) removed outlier: 4.810A pdb=" N ASN H 45 " --> pdb=" O LEU H 75 " (cutoff:3.500A) removed outlier: 6.993A pdb=" N LEU H 75 " --> pdb=" O ASN H 45 " (cutoff:3.500A) Processing sheet with id= I, first strand: chain 'I' and resid 71 through 80 removed outlier: 4.713A pdb=" N GLU I 114 " --> pdb=" O SER I 205 " (cutoff:3.500A) removed outlier: 6.261A pdb=" N GLU I 118 " --> pdb=" O GLU I 201 " (cutoff:3.500A) removed outlier: 5.627A pdb=" N GLU I 201 " --> pdb=" O GLU I 118 " (cutoff:3.500A) removed outlier: 6.548A pdb=" N GLU I 253 " --> pdb=" O LEU I 194 " (cutoff:3.500A) removed outlier: 4.265A pdb=" N ALA I 196 " --> pdb=" O HIS I 251 " (cutoff:3.500A) removed outlier: 6.753A pdb=" N HIS I 251 " --> pdb=" O ALA I 196 " (cutoff:3.500A) removed outlier: 4.520A pdb=" N VAL I 198 " --> pdb=" O ILE I 249 " (cutoff:3.500A) removed outlier: 6.656A pdb=" N ILE I 249 " --> pdb=" O VAL I 198 " (cutoff:3.500A) removed outlier: 4.767A pdb=" N LYS I 200 " --> pdb=" O GLN I 247 " (cutoff:3.500A) removed outlier: 7.122A pdb=" N GLN I 247 " --> pdb=" O LYS I 200 " (cutoff:3.500A) removed outlier: 7.010A pdb=" N ASN I 45 " --> pdb=" O MET I 296 " (cutoff:3.500A) removed outlier: 4.785A pdb=" N GLU I 298 " --> pdb=" O PHE I 43 " (cutoff:3.500A) removed outlier: 6.506A pdb=" N PHE I 43 " --> pdb=" O GLU I 298 " (cutoff:3.500A) removed outlier: 6.637A pdb=" N PHE I 79 " --> pdb=" O VAL I 41 " (cutoff:3.500A) removed outlier: 4.692A pdb=" N PHE I 43 " --> pdb=" O TYR I 77 " (cutoff:3.500A) removed outlier: 6.746A pdb=" N TYR I 77 " --> pdb=" O PHE I 43 " (cutoff:3.500A) removed outlier: 4.810A pdb=" N ASN I 45 " --> pdb=" O LEU I 75 " (cutoff:3.500A) removed outlier: 6.992A pdb=" N LEU I 75 " --> pdb=" O ASN I 45 " (cutoff:3.500A) Processing sheet with id= J, first strand: chain 'J' and resid 71 through 80 removed outlier: 4.713A pdb=" N GLU J 114 " --> pdb=" O SER J 205 " (cutoff:3.500A) removed outlier: 6.261A pdb=" N GLU J 118 " --> pdb=" O GLU J 201 " (cutoff:3.500A) removed outlier: 5.627A pdb=" N GLU J 201 " --> pdb=" O GLU J 118 " (cutoff:3.500A) removed outlier: 6.548A pdb=" N GLU J 253 " --> pdb=" O LEU J 194 " (cutoff:3.500A) removed outlier: 4.266A pdb=" N ALA J 196 " --> pdb=" O HIS J 251 " (cutoff:3.500A) removed outlier: 6.753A pdb=" N HIS J 251 " --> pdb=" O ALA J 196 " (cutoff:3.500A) removed outlier: 4.520A pdb=" N VAL J 198 " --> pdb=" O ILE J 249 " (cutoff:3.500A) removed outlier: 6.656A pdb=" N ILE J 249 " --> pdb=" O VAL J 198 " (cutoff:3.500A) removed outlier: 4.770A pdb=" N LYS J 200 " --> pdb=" O GLN J 247 " (cutoff:3.500A) removed outlier: 7.119A pdb=" N GLN J 247 " --> pdb=" O LYS J 200 " (cutoff:3.500A) removed outlier: 7.010A pdb=" N ASN J 45 " --> pdb=" O MET J 296 " (cutoff:3.500A) removed outlier: 4.785A pdb=" N GLU J 298 " --> pdb=" O PHE J 43 " (cutoff:3.500A) removed outlier: 6.506A pdb=" N PHE J 43 " --> pdb=" O GLU J 298 " (cutoff:3.500A) removed outlier: 6.637A pdb=" N PHE J 79 " --> pdb=" O VAL J 41 " (cutoff:3.500A) removed outlier: 4.692A pdb=" N PHE J 43 " --> pdb=" O TYR J 77 " (cutoff:3.500A) removed outlier: 6.746A pdb=" N TYR J 77 " --> pdb=" O PHE J 43 " (cutoff:3.500A) removed outlier: 4.810A pdb=" N ASN J 45 " --> pdb=" O LEU J 75 " (cutoff:3.500A) removed outlier: 6.992A pdb=" N LEU J 75 " --> pdb=" O ASN J 45 " (cutoff:3.500A) Processing sheet with id= K, first strand: chain 'K' and resid 71 through 80 removed outlier: 4.713A pdb=" N GLU K 114 " --> pdb=" O SER K 205 " (cutoff:3.500A) removed outlier: 6.261A pdb=" N GLU K 118 " --> pdb=" O GLU K 201 " (cutoff:3.500A) removed outlier: 5.627A pdb=" N GLU K 201 " --> pdb=" O GLU K 118 " (cutoff:3.500A) removed outlier: 6.548A pdb=" N GLU K 253 " --> pdb=" O LEU K 194 " (cutoff:3.500A) removed outlier: 4.265A pdb=" N ALA K 196 " --> pdb=" O HIS K 251 " (cutoff:3.500A) removed outlier: 6.753A pdb=" N HIS K 251 " --> pdb=" O ALA K 196 " (cutoff:3.500A) removed outlier: 4.520A pdb=" N VAL K 198 " --> pdb=" O ILE K 249 " (cutoff:3.500A) removed outlier: 6.656A pdb=" N ILE K 249 " --> pdb=" O VAL K 198 " (cutoff:3.500A) removed outlier: 4.837A pdb=" N LYS K 200 " --> pdb=" O GLN K 247 " (cutoff:3.500A) removed outlier: 7.372A pdb=" N GLN K 247 " --> pdb=" O LYS K 200 " (cutoff:3.500A) removed outlier: 7.010A pdb=" N ASN K 45 " --> pdb=" O MET K 296 " (cutoff:3.500A) removed outlier: 4.785A pdb=" N GLU K 298 " --> pdb=" O PHE K 43 " (cutoff:3.500A) removed outlier: 6.506A pdb=" N PHE K 43 " --> pdb=" O GLU K 298 " (cutoff:3.500A) removed outlier: 6.637A pdb=" N PHE K 79 " --> pdb=" O VAL K 41 " (cutoff:3.500A) removed outlier: 4.692A pdb=" N PHE K 43 " --> pdb=" O TYR K 77 " (cutoff:3.500A) removed outlier: 6.746A pdb=" N TYR K 77 " --> pdb=" O PHE K 43 " (cutoff:3.500A) removed outlier: 4.810A pdb=" N ASN K 45 " --> pdb=" O LEU K 75 " (cutoff:3.500A) removed outlier: 6.992A pdb=" N LEU K 75 " --> pdb=" O ASN K 45 " (cutoff:3.500A) Processing sheet with id= L, first strand: chain 'L' and resid 71 through 80 removed outlier: 4.713A pdb=" N GLU L 114 " --> pdb=" O SER L 205 " (cutoff:3.500A) removed outlier: 6.232A pdb=" N GLU L 118 " --> pdb=" O GLU L 201 " (cutoff:3.500A) removed outlier: 5.750A pdb=" N GLU L 201 " --> pdb=" O GLU L 118 " (cutoff:3.500A) removed outlier: 6.548A pdb=" N GLU L 253 " --> pdb=" O LEU L 194 " (cutoff:3.500A) removed outlier: 4.266A pdb=" N ALA L 196 " --> pdb=" O HIS L 251 " (cutoff:3.500A) removed outlier: 6.753A pdb=" N HIS L 251 " --> pdb=" O ALA L 196 " (cutoff:3.500A) removed outlier: 4.520A pdb=" N VAL L 198 " --> pdb=" O ILE L 249 " (cutoff:3.500A) removed outlier: 6.656A pdb=" N ILE L 249 " --> pdb=" O VAL L 198 " (cutoff:3.500A) removed outlier: 4.820A pdb=" N LYS L 200 " --> pdb=" O GLN L 247 " (cutoff:3.500A) removed outlier: 7.327A pdb=" N GLN L 247 " --> pdb=" O LYS L 200 " (cutoff:3.500A) removed outlier: 7.010A pdb=" N ASN L 45 " --> pdb=" O MET L 296 " (cutoff:3.500A) removed outlier: 4.785A pdb=" N GLU L 298 " --> pdb=" O PHE L 43 " (cutoff:3.500A) removed outlier: 6.506A pdb=" N PHE L 43 " --> pdb=" O GLU L 298 " (cutoff:3.500A) removed outlier: 6.637A pdb=" N PHE L 79 " --> pdb=" O VAL L 41 " (cutoff:3.500A) removed outlier: 4.692A pdb=" N PHE L 43 " --> pdb=" O TYR L 77 " (cutoff:3.500A) removed outlier: 6.746A pdb=" N TYR L 77 " --> pdb=" O PHE L 43 " (cutoff:3.500A) removed outlier: 4.810A pdb=" N ASN L 45 " --> pdb=" O LEU L 75 " (cutoff:3.500A) removed outlier: 6.992A pdb=" N LEU L 75 " --> pdb=" O ASN L 45 " (cutoff:3.500A) Processing sheet with id= M, first strand: chain 'M' and resid 71 through 80 removed outlier: 4.713A pdb=" N GLU M 114 " --> pdb=" O SER M 205 " (cutoff:3.500A) removed outlier: 6.261A pdb=" N GLU M 118 " --> pdb=" O GLU M 201 " (cutoff:3.500A) removed outlier: 5.626A pdb=" N GLU M 201 " --> pdb=" O GLU M 118 " (cutoff:3.500A) removed outlier: 6.548A pdb=" N GLU M 253 " --> pdb=" O LEU M 194 " (cutoff:3.500A) removed outlier: 4.264A pdb=" N ALA M 196 " --> pdb=" O HIS M 251 " (cutoff:3.500A) removed outlier: 6.753A pdb=" N HIS M 251 " --> pdb=" O ALA M 196 " (cutoff:3.500A) removed outlier: 4.520A pdb=" N VAL M 198 " --> pdb=" O ILE M 249 " (cutoff:3.500A) removed outlier: 6.657A pdb=" N ILE M 249 " --> pdb=" O VAL M 198 " (cutoff:3.500A) removed outlier: 4.836A pdb=" N LYS M 200 " --> pdb=" O GLN M 247 " (cutoff:3.500A) removed outlier: 7.373A pdb=" N GLN M 247 " --> pdb=" O LYS M 200 " (cutoff:3.500A) removed outlier: 7.011A pdb=" N ASN M 45 " --> pdb=" O MET M 296 " (cutoff:3.500A) removed outlier: 4.785A pdb=" N GLU M 298 " --> pdb=" O PHE M 43 " (cutoff:3.500A) removed outlier: 6.506A pdb=" N PHE M 43 " --> pdb=" O GLU M 298 " (cutoff:3.500A) removed outlier: 6.637A pdb=" N PHE M 79 " --> pdb=" O VAL M 41 " (cutoff:3.500A) removed outlier: 4.692A pdb=" N PHE M 43 " --> pdb=" O TYR M 77 " (cutoff:3.500A) removed outlier: 6.747A pdb=" N TYR M 77 " --> pdb=" O PHE M 43 " (cutoff:3.500A) removed outlier: 4.810A pdb=" N ASN M 45 " --> pdb=" O LEU M 75 " (cutoff:3.500A) removed outlier: 6.992A pdb=" N LEU M 75 " --> pdb=" O ASN M 45 " (cutoff:3.500A) Processing sheet with id= N, first strand: chain 'N' and resid 71 through 80 removed outlier: 4.713A pdb=" N GLU N 114 " --> pdb=" O SER N 205 " (cutoff:3.500A) removed outlier: 6.261A pdb=" N GLU N 118 " --> pdb=" O GLU N 201 " (cutoff:3.500A) removed outlier: 5.627A pdb=" N GLU N 201 " --> pdb=" O GLU N 118 " (cutoff:3.500A) removed outlier: 6.548A pdb=" N GLU N 253 " --> pdb=" O LEU N 194 " (cutoff:3.500A) removed outlier: 4.266A pdb=" N ALA N 196 " --> pdb=" O HIS N 251 " (cutoff:3.500A) removed outlier: 6.754A pdb=" N HIS N 251 " --> pdb=" O ALA N 196 " (cutoff:3.500A) removed outlier: 4.521A pdb=" N VAL N 198 " --> pdb=" O ILE N 249 " (cutoff:3.500A) removed outlier: 6.657A pdb=" N ILE N 249 " --> pdb=" O VAL N 198 " (cutoff:3.500A) removed outlier: 4.836A pdb=" N LYS N 200 " --> pdb=" O GLN N 247 " (cutoff:3.500A) removed outlier: 7.373A pdb=" N GLN N 247 " --> pdb=" O LYS N 200 " (cutoff:3.500A) removed outlier: 7.010A pdb=" N ASN N 45 " --> pdb=" O MET N 296 " (cutoff:3.500A) removed outlier: 4.785A pdb=" N GLU N 298 " --> pdb=" O PHE N 43 " (cutoff:3.500A) removed outlier: 6.506A pdb=" N PHE N 43 " --> pdb=" O GLU N 298 " (cutoff:3.500A) removed outlier: 6.636A pdb=" N PHE N 79 " --> pdb=" O VAL N 41 " (cutoff:3.500A) removed outlier: 4.692A pdb=" N PHE N 43 " --> pdb=" O TYR N 77 " (cutoff:3.500A) removed outlier: 6.746A pdb=" N TYR N 77 " --> pdb=" O PHE N 43 " (cutoff:3.500A) removed outlier: 4.810A pdb=" N ASN N 45 " --> pdb=" O LEU N 75 " (cutoff:3.500A) removed outlier: 6.993A pdb=" N LEU N 75 " --> pdb=" O ASN N 45 " (cutoff:3.500A) Processing sheet with id= O, first strand: chain 'O' and resid 71 through 80 removed outlier: 4.713A pdb=" N GLU O 114 " --> pdb=" O SER O 205 " (cutoff:3.500A) removed outlier: 6.261A pdb=" N GLU O 118 " --> pdb=" O GLU O 201 " (cutoff:3.500A) removed outlier: 5.626A pdb=" N GLU O 201 " --> pdb=" O GLU O 118 " (cutoff:3.500A) removed outlier: 6.548A pdb=" N GLU O 253 " --> pdb=" O LEU O 194 " (cutoff:3.500A) removed outlier: 4.265A pdb=" N ALA O 196 " --> pdb=" O HIS O 251 " (cutoff:3.500A) removed outlier: 6.754A pdb=" N HIS O 251 " --> pdb=" O ALA O 196 " (cutoff:3.500A) removed outlier: 4.520A pdb=" N VAL O 198 " --> pdb=" O ILE O 249 " (cutoff:3.500A) removed outlier: 6.656A pdb=" N ILE O 249 " --> pdb=" O VAL O 198 " (cutoff:3.500A) removed outlier: 4.837A pdb=" N LYS O 200 " --> pdb=" O GLN O 247 " (cutoff:3.500A) removed outlier: 7.373A pdb=" N GLN O 247 " --> pdb=" O LYS O 200 " (cutoff:3.500A) removed outlier: 7.011A pdb=" N ASN O 45 " --> pdb=" O MET O 296 " (cutoff:3.500A) removed outlier: 4.785A pdb=" N GLU O 298 " --> pdb=" O PHE O 43 " (cutoff:3.500A) removed outlier: 6.506A pdb=" N PHE O 43 " --> pdb=" O GLU O 298 " (cutoff:3.500A) removed outlier: 6.637A pdb=" N PHE O 79 " --> pdb=" O VAL O 41 " (cutoff:3.500A) removed outlier: 4.693A pdb=" N PHE O 43 " --> pdb=" O TYR O 77 " (cutoff:3.500A) removed outlier: 6.747A pdb=" N TYR O 77 " --> pdb=" O PHE O 43 " (cutoff:3.500A) removed outlier: 4.810A pdb=" N ASN O 45 " --> pdb=" O LEU O 75 " (cutoff:3.500A) removed outlier: 6.992A pdb=" N LEU O 75 " --> pdb=" O ASN O 45 " (cutoff:3.500A) Processing sheet with id= P, first strand: chain 'P' and resid 71 through 80 removed outlier: 4.713A pdb=" N GLU P 114 " --> pdb=" O SER P 205 " (cutoff:3.500A) removed outlier: 6.261A pdb=" N GLU P 118 " --> pdb=" O GLU P 201 " (cutoff:3.500A) removed outlier: 5.628A pdb=" N GLU P 201 " --> pdb=" O GLU P 118 " (cutoff:3.500A) removed outlier: 6.547A pdb=" N GLU P 253 " --> pdb=" O LEU P 194 " (cutoff:3.500A) removed outlier: 4.265A pdb=" N ALA P 196 " --> pdb=" O HIS P 251 " (cutoff:3.500A) removed outlier: 6.753A pdb=" N HIS P 251 " --> pdb=" O ALA P 196 " (cutoff:3.500A) removed outlier: 4.521A pdb=" N VAL P 198 " --> pdb=" O ILE P 249 " (cutoff:3.500A) removed outlier: 6.657A pdb=" N ILE P 249 " --> pdb=" O VAL P 198 " (cutoff:3.500A) removed outlier: 4.773A pdb=" N LYS P 200 " --> pdb=" O GLN P 247 " (cutoff:3.500A) removed outlier: 7.136A pdb=" N GLN P 247 " --> pdb=" O LYS P 200 " (cutoff:3.500A) removed outlier: 7.010A pdb=" N ASN P 45 " --> pdb=" O MET P 296 " (cutoff:3.500A) removed outlier: 4.785A pdb=" N GLU P 298 " --> pdb=" O PHE P 43 " (cutoff:3.500A) removed outlier: 6.507A pdb=" N PHE P 43 " --> pdb=" O GLU P 298 " (cutoff:3.500A) removed outlier: 6.637A pdb=" N PHE P 79 " --> pdb=" O VAL P 41 " (cutoff:3.500A) removed outlier: 4.692A pdb=" N PHE P 43 " --> pdb=" O TYR P 77 " (cutoff:3.500A) removed outlier: 6.747A pdb=" N TYR P 77 " --> pdb=" O PHE P 43 " (cutoff:3.500A) removed outlier: 4.811A pdb=" N ASN P 45 " --> pdb=" O LEU P 75 " (cutoff:3.500A) removed outlier: 6.992A pdb=" N LEU P 75 " --> pdb=" O ASN P 45 " (cutoff:3.500A) Processing sheet with id= Q, first strand: chain 'Q' and resid 71 through 80 removed outlier: 4.713A pdb=" N GLU Q 114 " --> pdb=" O SER Q 205 " (cutoff:3.500A) removed outlier: 6.261A pdb=" N GLU Q 118 " --> pdb=" O GLU Q 201 " (cutoff:3.500A) removed outlier: 5.627A pdb=" N GLU Q 201 " --> pdb=" O GLU Q 118 " (cutoff:3.500A) removed outlier: 6.548A pdb=" N GLU Q 253 " --> pdb=" O LEU Q 194 " (cutoff:3.500A) removed outlier: 4.266A pdb=" N ALA Q 196 " --> pdb=" O HIS Q 251 " (cutoff:3.500A) removed outlier: 6.754A pdb=" N HIS Q 251 " --> pdb=" O ALA Q 196 " (cutoff:3.500A) removed outlier: 4.521A pdb=" N VAL Q 198 " --> pdb=" O ILE Q 249 " (cutoff:3.500A) removed outlier: 6.657A pdb=" N ILE Q 249 " --> pdb=" O VAL Q 198 " (cutoff:3.500A) removed outlier: 4.836A pdb=" N LYS Q 200 " --> pdb=" O GLN Q 247 " (cutoff:3.500A) removed outlier: 7.374A pdb=" N GLN Q 247 " --> pdb=" O LYS Q 200 " (cutoff:3.500A) removed outlier: 7.010A pdb=" N ASN Q 45 " --> pdb=" O MET Q 296 " (cutoff:3.500A) removed outlier: 4.785A pdb=" N GLU Q 298 " --> pdb=" O PHE Q 43 " (cutoff:3.500A) removed outlier: 6.506A pdb=" N PHE Q 43 " --> pdb=" O GLU Q 298 " (cutoff:3.500A) removed outlier: 6.637A pdb=" N PHE Q 79 " --> pdb=" O VAL Q 41 " (cutoff:3.500A) removed outlier: 4.692A pdb=" N PHE Q 43 " --> pdb=" O TYR Q 77 " (cutoff:3.500A) removed outlier: 6.746A pdb=" N TYR Q 77 " --> pdb=" O PHE Q 43 " (cutoff:3.500A) removed outlier: 4.810A pdb=" N ASN Q 45 " --> pdb=" O LEU Q 75 " (cutoff:3.500A) removed outlier: 6.993A pdb=" N LEU Q 75 " --> pdb=" O ASN Q 45 " (cutoff:3.500A) Processing sheet with id= R, first strand: chain 'R' and resid 71 through 80 removed outlier: 4.713A pdb=" N GLU R 114 " --> pdb=" O SER R 205 " (cutoff:3.500A) removed outlier: 6.261A pdb=" N GLU R 118 " --> pdb=" O GLU R 201 " (cutoff:3.500A) removed outlier: 5.626A pdb=" N GLU R 201 " --> pdb=" O GLU R 118 " (cutoff:3.500A) removed outlier: 6.548A pdb=" N GLU R 253 " --> pdb=" O LEU R 194 " (cutoff:3.500A) removed outlier: 4.265A pdb=" N ALA R 196 " --> pdb=" O HIS R 251 " (cutoff:3.500A) removed outlier: 6.754A pdb=" N HIS R 251 " --> pdb=" O ALA R 196 " (cutoff:3.500A) removed outlier: 4.520A pdb=" N VAL R 198 " --> pdb=" O ILE R 249 " (cutoff:3.500A) removed outlier: 6.656A pdb=" N ILE R 249 " --> pdb=" O VAL R 198 " (cutoff:3.500A) removed outlier: 4.837A pdb=" N LYS R 200 " --> pdb=" O GLN R 247 " (cutoff:3.500A) removed outlier: 7.373A pdb=" N GLN R 247 " --> pdb=" O LYS R 200 " (cutoff:3.500A) removed outlier: 7.011A pdb=" N ASN R 45 " --> pdb=" O MET R 296 " (cutoff:3.500A) removed outlier: 4.785A pdb=" N GLU R 298 " --> pdb=" O PHE R 43 " (cutoff:3.500A) removed outlier: 6.506A pdb=" N PHE R 43 " --> pdb=" O GLU R 298 " (cutoff:3.500A) removed outlier: 6.637A pdb=" N PHE R 79 " --> pdb=" O VAL R 41 " (cutoff:3.500A) removed outlier: 4.693A pdb=" N PHE R 43 " --> pdb=" O TYR R 77 " (cutoff:3.500A) removed outlier: 6.747A pdb=" N TYR R 77 " --> pdb=" O PHE R 43 " (cutoff:3.500A) removed outlier: 4.810A pdb=" N ASN R 45 " --> pdb=" O LEU R 75 " (cutoff:3.500A) removed outlier: 6.992A pdb=" N LEU R 75 " --> pdb=" O ASN R 45 " (cutoff:3.500A) Processing sheet with id= S, first strand: chain 'S' and resid 71 through 80 removed outlier: 4.713A pdb=" N GLU S 114 " --> pdb=" O SER S 205 " (cutoff:3.500A) removed outlier: 6.260A pdb=" N GLU S 118 " --> pdb=" O GLU S 201 " (cutoff:3.500A) removed outlier: 5.628A pdb=" N GLU S 201 " --> pdb=" O GLU S 118 " (cutoff:3.500A) removed outlier: 6.547A pdb=" N GLU S 253 " --> pdb=" O LEU S 194 " (cutoff:3.500A) removed outlier: 4.264A pdb=" N ALA S 196 " --> pdb=" O HIS S 251 " (cutoff:3.500A) removed outlier: 6.753A pdb=" N HIS S 251 " --> pdb=" O ALA S 196 " (cutoff:3.500A) removed outlier: 4.521A pdb=" N VAL S 198 " --> pdb=" O ILE S 249 " (cutoff:3.500A) removed outlier: 6.657A pdb=" N ILE S 249 " --> pdb=" O VAL S 198 " (cutoff:3.500A) removed outlier: 4.775A pdb=" N LYS S 200 " --> pdb=" O GLN S 247 " (cutoff:3.500A) removed outlier: 7.197A pdb=" N GLN S 247 " --> pdb=" O LYS S 200 " (cutoff:3.500A) removed outlier: 7.010A pdb=" N ASN S 45 " --> pdb=" O MET S 296 " (cutoff:3.500A) removed outlier: 4.785A pdb=" N GLU S 298 " --> pdb=" O PHE S 43 " (cutoff:3.500A) removed outlier: 6.507A pdb=" N PHE S 43 " --> pdb=" O GLU S 298 " (cutoff:3.500A) removed outlier: 6.637A pdb=" N PHE S 79 " --> pdb=" O VAL S 41 " (cutoff:3.500A) removed outlier: 4.692A pdb=" N PHE S 43 " --> pdb=" O TYR S 77 " (cutoff:3.500A) removed outlier: 6.747A pdb=" N TYR S 77 " --> pdb=" O PHE S 43 " (cutoff:3.500A) removed outlier: 4.811A pdb=" N ASN S 45 " --> pdb=" O LEU S 75 " (cutoff:3.500A) removed outlier: 6.992A pdb=" N LEU S 75 " --> pdb=" O ASN S 45 " (cutoff:3.500A) Processing sheet with id= T, first strand: chain 'T' and resid 71 through 80 removed outlier: 4.713A pdb=" N GLU T 114 " --> pdb=" O SER T 205 " (cutoff:3.500A) removed outlier: 6.261A pdb=" N GLU T 118 " --> pdb=" O GLU T 201 " (cutoff:3.500A) removed outlier: 5.626A pdb=" N GLU T 201 " --> pdb=" O GLU T 118 " (cutoff:3.500A) removed outlier: 6.548A pdb=" N GLU T 253 " --> pdb=" O LEU T 194 " (cutoff:3.500A) removed outlier: 4.264A pdb=" N ALA T 196 " --> pdb=" O HIS T 251 " (cutoff:3.500A) removed outlier: 6.753A pdb=" N HIS T 251 " --> pdb=" O ALA T 196 " (cutoff:3.500A) removed outlier: 4.520A pdb=" N VAL T 198 " --> pdb=" O ILE T 249 " (cutoff:3.500A) removed outlier: 6.657A pdb=" N ILE T 249 " --> pdb=" O VAL T 198 " (cutoff:3.500A) removed outlier: 4.836A pdb=" N LYS T 200 " --> pdb=" O GLN T 247 " (cutoff:3.500A) removed outlier: 7.373A pdb=" N GLN T 247 " --> pdb=" O LYS T 200 " (cutoff:3.500A) removed outlier: 7.011A pdb=" N ASN T 45 " --> pdb=" O MET T 296 " (cutoff:3.500A) removed outlier: 4.785A pdb=" N GLU T 298 " --> pdb=" O PHE T 43 " (cutoff:3.500A) removed outlier: 6.506A pdb=" N PHE T 43 " --> pdb=" O GLU T 298 " (cutoff:3.500A) removed outlier: 6.637A pdb=" N PHE T 79 " --> pdb=" O VAL T 41 " (cutoff:3.500A) removed outlier: 4.692A pdb=" N PHE T 43 " --> pdb=" O TYR T 77 " (cutoff:3.500A) removed outlier: 6.747A pdb=" N TYR T 77 " --> pdb=" O PHE T 43 " (cutoff:3.500A) removed outlier: 4.810A pdb=" N ASN T 45 " --> pdb=" O LEU T 75 " (cutoff:3.500A) removed outlier: 6.992A pdb=" N LEU T 75 " --> pdb=" O ASN T 45 " (cutoff:3.500A) Processing sheet with id= U, first strand: chain 'U' and resid 71 through 80 removed outlier: 4.713A pdb=" N GLU U 114 " --> pdb=" O SER U 205 " (cutoff:3.500A) removed outlier: 6.261A pdb=" N GLU U 118 " --> pdb=" O GLU U 201 " (cutoff:3.500A) removed outlier: 5.628A pdb=" N GLU U 201 " --> pdb=" O GLU U 118 " (cutoff:3.500A) removed outlier: 6.547A pdb=" N GLU U 253 " --> pdb=" O LEU U 194 " (cutoff:3.500A) removed outlier: 4.265A pdb=" N ALA U 196 " --> pdb=" O HIS U 251 " (cutoff:3.500A) removed outlier: 6.753A pdb=" N HIS U 251 " --> pdb=" O ALA U 196 " (cutoff:3.500A) removed outlier: 4.520A pdb=" N VAL U 198 " --> pdb=" O ILE U 249 " (cutoff:3.500A) removed outlier: 6.657A pdb=" N ILE U 249 " --> pdb=" O VAL U 198 " (cutoff:3.500A) removed outlier: 4.836A pdb=" N LYS U 200 " --> pdb=" O GLN U 247 " (cutoff:3.500A) removed outlier: 7.373A pdb=" N GLN U 247 " --> pdb=" O LYS U 200 " (cutoff:3.500A) removed outlier: 7.010A pdb=" N ASN U 45 " --> pdb=" O MET U 296 " (cutoff:3.500A) removed outlier: 4.785A pdb=" N GLU U 298 " --> pdb=" O PHE U 43 " (cutoff:3.500A) removed outlier: 6.507A pdb=" N PHE U 43 " --> pdb=" O GLU U 298 " (cutoff:3.500A) removed outlier: 6.637A pdb=" N PHE U 79 " --> pdb=" O VAL U 41 " (cutoff:3.500A) removed outlier: 4.692A pdb=" N PHE U 43 " --> pdb=" O TYR U 77 " (cutoff:3.500A) removed outlier: 6.747A pdb=" N TYR U 77 " --> pdb=" O PHE U 43 " (cutoff:3.500A) removed outlier: 4.811A pdb=" N ASN U 45 " --> pdb=" O LEU U 75 " (cutoff:3.500A) removed outlier: 6.992A pdb=" N LEU U 75 " --> pdb=" O ASN U 45 " (cutoff:3.500A) Processing sheet with id= V, first strand: chain 'V' and resid 71 through 80 removed outlier: 4.713A pdb=" N GLU V 114 " --> pdb=" O SER V 205 " (cutoff:3.500A) removed outlier: 6.261A pdb=" N GLU V 118 " --> pdb=" O GLU V 201 " (cutoff:3.500A) removed outlier: 5.626A pdb=" N GLU V 201 " --> pdb=" O GLU V 118 " (cutoff:3.500A) removed outlier: 6.548A pdb=" N GLU V 253 " --> pdb=" O LEU V 194 " (cutoff:3.500A) removed outlier: 4.265A pdb=" N ALA V 196 " --> pdb=" O HIS V 251 " (cutoff:3.500A) removed outlier: 6.753A pdb=" N HIS V 251 " --> pdb=" O ALA V 196 " (cutoff:3.500A) removed outlier: 4.520A pdb=" N VAL V 198 " --> pdb=" O ILE V 249 " (cutoff:3.500A) removed outlier: 6.657A pdb=" N ILE V 249 " --> pdb=" O VAL V 198 " (cutoff:3.500A) removed outlier: 4.837A pdb=" N LYS V 200 " --> pdb=" O GLN V 247 " (cutoff:3.500A) removed outlier: 7.373A pdb=" N GLN V 247 " --> pdb=" O LYS V 200 " (cutoff:3.500A) removed outlier: 7.011A pdb=" N ASN V 45 " --> pdb=" O MET V 296 " (cutoff:3.500A) removed outlier: 4.785A pdb=" N GLU V 298 " --> pdb=" O PHE V 43 " (cutoff:3.500A) removed outlier: 6.506A pdb=" N PHE V 43 " --> pdb=" O GLU V 298 " (cutoff:3.500A) removed outlier: 6.637A pdb=" N PHE V 79 " --> pdb=" O VAL V 41 " (cutoff:3.500A) removed outlier: 4.692A pdb=" N PHE V 43 " --> pdb=" O TYR V 77 " (cutoff:3.500A) removed outlier: 6.747A pdb=" N TYR V 77 " --> pdb=" O PHE V 43 " (cutoff:3.500A) removed outlier: 4.810A pdb=" N ASN V 45 " --> pdb=" O LEU V 75 " (cutoff:3.500A) removed outlier: 6.992A pdb=" N LEU V 75 " --> pdb=" O ASN V 45 " (cutoff:3.500A) Processing sheet with id= W, first strand: chain 'W' and resid 71 through 80 removed outlier: 4.713A pdb=" N GLU W 114 " --> pdb=" O SER W 205 " (cutoff:3.500A) removed outlier: 6.261A pdb=" N GLU W 118 " --> pdb=" O GLU W 201 " (cutoff:3.500A) removed outlier: 5.627A pdb=" N GLU W 201 " --> pdb=" O GLU W 118 " (cutoff:3.500A) removed outlier: 6.548A pdb=" N GLU W 253 " --> pdb=" O LEU W 194 " (cutoff:3.500A) removed outlier: 4.266A pdb=" N ALA W 196 " --> pdb=" O HIS W 251 " (cutoff:3.500A) removed outlier: 6.754A pdb=" N HIS W 251 " --> pdb=" O ALA W 196 " (cutoff:3.500A) removed outlier: 4.521A pdb=" N VAL W 198 " --> pdb=" O ILE W 249 " (cutoff:3.500A) removed outlier: 6.657A pdb=" N ILE W 249 " --> pdb=" O VAL W 198 " (cutoff:3.500A) removed outlier: 4.836A pdb=" N LYS W 200 " --> pdb=" O GLN W 247 " (cutoff:3.500A) removed outlier: 7.373A pdb=" N GLN W 247 " --> pdb=" O LYS W 200 " (cutoff:3.500A) removed outlier: 7.010A pdb=" N ASN W 45 " --> pdb=" O MET W 296 " (cutoff:3.500A) removed outlier: 4.785A pdb=" N GLU W 298 " --> pdb=" O PHE W 43 " (cutoff:3.500A) removed outlier: 6.506A pdb=" N PHE W 43 " --> pdb=" O GLU W 298 " (cutoff:3.500A) removed outlier: 6.636A pdb=" N PHE W 79 " --> pdb=" O VAL W 41 " (cutoff:3.500A) removed outlier: 4.692A pdb=" N PHE W 43 " --> pdb=" O TYR W 77 " (cutoff:3.500A) removed outlier: 6.746A pdb=" N TYR W 77 " --> pdb=" O PHE W 43 " (cutoff:3.500A) removed outlier: 4.810A pdb=" N ASN W 45 " --> pdb=" O LEU W 75 " (cutoff:3.500A) removed outlier: 6.993A pdb=" N LEU W 75 " --> pdb=" O ASN W 45 " (cutoff:3.500A) Processing sheet with id= X, first strand: chain 'X' and resid 71 through 80 removed outlier: 4.713A pdb=" N GLU X 114 " --> pdb=" O SER X 205 " (cutoff:3.500A) removed outlier: 6.261A pdb=" N GLU X 118 " --> pdb=" O GLU X 201 " (cutoff:3.500A) removed outlier: 5.626A pdb=" N GLU X 201 " --> pdb=" O GLU X 118 " (cutoff:3.500A) removed outlier: 6.548A pdb=" N GLU X 253 " --> pdb=" O LEU X 194 " (cutoff:3.500A) removed outlier: 4.265A pdb=" N ALA X 196 " --> pdb=" O HIS X 251 " (cutoff:3.500A) removed outlier: 6.754A pdb=" N HIS X 251 " --> pdb=" O ALA X 196 " (cutoff:3.500A) removed outlier: 4.520A pdb=" N VAL X 198 " --> pdb=" O ILE X 249 " (cutoff:3.500A) removed outlier: 6.656A pdb=" N ILE X 249 " --> pdb=" O VAL X 198 " (cutoff:3.500A) removed outlier: 4.778A pdb=" N LYS X 200 " --> pdb=" O GLN X 247 " (cutoff:3.500A) removed outlier: 7.200A pdb=" N GLN X 247 " --> pdb=" O LYS X 200 " (cutoff:3.500A) removed outlier: 7.011A pdb=" N ASN X 45 " --> pdb=" O MET X 296 " (cutoff:3.500A) removed outlier: 4.785A pdb=" N GLU X 298 " --> pdb=" O PHE X 43 " (cutoff:3.500A) removed outlier: 6.506A pdb=" N PHE X 43 " --> pdb=" O GLU X 298 " (cutoff:3.500A) removed outlier: 6.637A pdb=" N PHE X 79 " --> pdb=" O VAL X 41 " (cutoff:3.500A) removed outlier: 4.693A pdb=" N PHE X 43 " --> pdb=" O TYR X 77 " (cutoff:3.500A) removed outlier: 6.747A pdb=" N TYR X 77 " --> pdb=" O PHE X 43 " (cutoff:3.500A) removed outlier: 4.810A pdb=" N ASN X 45 " --> pdb=" O LEU X 75 " (cutoff:3.500A) removed outlier: 6.992A pdb=" N LEU X 75 " --> pdb=" O ASN X 45 " (cutoff:3.500A) 2040 hydrogen bonds defined for protein. 5496 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: 20.76 Time building geometry restraints manager: 19.83 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.21 - 1.39: 25080 1.39 - 1.57: 35304 1.57 - 1.75: 0 1.75 - 1.93: 912 1.93 - 2.11: 48 Bond restraints: 61344 Sorted by residual: bond pdb=" N THR F 244 " pdb=" CA THR F 244 " ideal model delta sigma weight residual 1.462 1.497 -0.034 7.70e-03 1.69e+04 2.00e+01 bond pdb=" N THR B 244 " pdb=" CA THR B 244 " ideal model delta sigma weight residual 1.462 1.496 -0.034 7.70e-03 1.69e+04 1.97e+01 bond pdb=" N THR C 244 " pdb=" CA THR C 244 " ideal model delta sigma weight residual 1.462 1.496 -0.034 7.70e-03 1.69e+04 1.96e+01 bond pdb=" N THR E 244 " pdb=" CA THR E 244 " ideal model delta sigma weight residual 1.462 1.496 -0.033 7.70e-03 1.69e+04 1.89e+01 bond pdb=" N THR P 244 " pdb=" CA THR P 244 " ideal model delta sigma weight residual 1.462 1.496 -0.033 7.70e-03 1.69e+04 1.88e+01 ... (remaining 61339 not shown) Histogram of bond angle deviations from ideal: 99.60 - 106.49: 2745 106.49 - 113.38: 31767 113.38 - 120.28: 23780 120.28 - 127.17: 24072 127.17 - 134.07: 844 Bond angle restraints: 83208 Sorted by residual: angle pdb=" N PRO G 245 " pdb=" CA PRO G 245 " pdb=" C PRO G 245 " ideal model delta sigma weight residual 110.80 99.88 10.92 1.51e+00 4.39e-01 5.23e+01 angle pdb=" C TRP J 113 " pdb=" N GLU J 114 " pdb=" CA GLU J 114 " ideal model delta sigma weight residual 123.30 113.11 10.19 1.44e+00 4.82e-01 5.01e+01 angle pdb=" C TRP I 113 " pdb=" N GLU I 114 " pdb=" CA GLU I 114 " ideal model delta sigma weight residual 123.30 113.11 10.19 1.44e+00 4.82e-01 5.01e+01 angle pdb=" C TRP K 113 " pdb=" N GLU K 114 " pdb=" CA GLU K 114 " ideal model delta sigma weight residual 123.30 113.11 10.19 1.44e+00 4.82e-01 5.01e+01 angle pdb=" C TRP W 113 " pdb=" N GLU W 114 " pdb=" CA GLU W 114 " ideal model delta sigma weight residual 123.30 113.11 10.19 1.44e+00 4.82e-01 5.01e+01 ... (remaining 83203 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.99: 33042 17.99 - 35.98: 2418 35.98 - 53.98: 694 53.98 - 71.97: 313 71.97 - 89.96: 85 Dihedral angle restraints: 36552 sinusoidal: 15048 harmonic: 21504 Sorted by residual: dihedral pdb=" C THR L 244 " pdb=" N THR L 244 " pdb=" CA THR L 244 " pdb=" CB THR L 244 " ideal model delta harmonic sigma weight residual -122.00 -144.17 22.17 0 2.50e+00 1.60e-01 7.87e+01 dihedral pdb=" N THR L 244 " pdb=" C THR L 244 " pdb=" CA THR L 244 " pdb=" CB THR L 244 " ideal model delta harmonic sigma weight residual 123.40 141.17 -17.77 0 2.50e+00 1.60e-01 5.05e+01 dihedral pdb=" C THR X 244 " pdb=" N THR X 244 " pdb=" CA THR X 244 " pdb=" CB THR X 244 " ideal model delta harmonic sigma weight residual -122.00 -134.61 12.61 0 2.50e+00 1.60e-01 2.54e+01 ... (remaining 36549 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.153: 8640 0.153 - 0.306: 85 0.306 - 0.459: 10 0.459 - 0.612: 0 0.612 - 0.764: 1 Chirality restraints: 8736 Sorted by residual: chirality pdb=" CA THR L 244 " pdb=" N THR L 244 " pdb=" C THR L 244 " pdb=" CB THR L 244 " both_signs ideal model delta sigma weight residual False 2.53 1.76 0.76 2.00e-01 2.50e+01 1.46e+01 chirality pdb=" CA THR X 244 " pdb=" N THR X 244 " pdb=" C THR X 244 " pdb=" CB THR X 244 " both_signs ideal model delta sigma weight residual False 2.53 2.18 0.35 2.00e-01 2.50e+01 3.03e+00 chirality pdb=" CA THR P 244 " pdb=" N THR P 244 " pdb=" C THR P 244 " pdb=" CB THR P 244 " both_signs ideal model delta sigma weight residual False 2.53 2.18 0.34 2.00e-01 2.50e+01 2.94e+00 ... (remaining 8733 not shown) Planarity restraints: 10680 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CA TRP E 113 " -0.017 2.00e-02 2.50e+03 3.49e-02 1.22e+01 pdb=" C TRP E 113 " 0.060 2.00e-02 2.50e+03 pdb=" O TRP E 113 " -0.023 2.00e-02 2.50e+03 pdb=" N GLU E 114 " -0.020 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA TRP R 113 " -0.017 2.00e-02 2.50e+03 3.48e-02 1.21e+01 pdb=" C TRP R 113 " 0.060 2.00e-02 2.50e+03 pdb=" O TRP R 113 " -0.023 2.00e-02 2.50e+03 pdb=" N GLU R 114 " -0.020 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA TRP K 113 " 0.017 2.00e-02 2.50e+03 3.48e-02 1.21e+01 pdb=" C TRP K 113 " -0.060 2.00e-02 2.50e+03 pdb=" O TRP K 113 " 0.023 2.00e-02 2.50e+03 pdb=" N GLU K 114 " 0.020 2.00e-02 2.50e+03 ... (remaining 10677 not shown) Histogram of nonbonded interaction distances: 2.24 - 2.77: 12542 2.77 - 3.30: 51736 3.30 - 3.84: 100937 3.84 - 4.37: 129696 4.37 - 4.90: 218246 Nonbonded interactions: 513157 Sorted by model distance: nonbonded pdb="FE FE C 401 " pdb=" O HOH C 501 " model vdw 2.241 2.260 nonbonded pdb="FE FE B 401 " pdb=" O HOH B 501 " model vdw 2.241 2.260 nonbonded pdb="FE FE A 401 " pdb=" O HOH A 501 " model vdw 2.241 2.260 nonbonded pdb="FE FE P 401 " pdb=" O HOH P 501 " model vdw 2.241 2.260 nonbonded pdb="FE FE S 401 " pdb=" O HOH S 501 " model vdw 2.241 2.260 ... (remaining 513152 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' and (resid 2 through 30 or resid 32 through 68 or resid 70 through 94 \ or resid 96 through 159 or resid 161 through 166 or resid 168 through 177 or re \ sid 179 through 181 or resid 183 through 209 or resid 211 through 248 or resid 2 \ 50 through 308 or resid 401)) selection = (chain 'B' and (resid 2 through 30 or resid 32 through 68 or resid 70 through 94 \ or resid 96 through 159 or resid 161 through 166 or resid 168 through 177 or re \ sid 179 through 181 or resid 183 through 209 or resid 211 through 248 or resid 2 \ 50 through 308 or resid 401)) selection = (chain 'C' and (resid 2 through 30 or resid 32 through 68 or resid 70 through 94 \ or resid 96 through 159 or resid 161 through 166 or resid 168 through 177 or re \ sid 179 through 181 or resid 183 through 209 or resid 211 through 248 or resid 2 \ 50 through 308 or resid 401)) selection = (chain 'D' and (resid 2 through 30 or resid 32 through 68 or resid 70 through 94 \ or resid 96 through 159 or resid 161 through 166 or resid 168 through 177 or re \ sid 179 through 181 or resid 183 through 209 or resid 211 through 248 or resid 2 \ 50 through 308 or resid 401)) selection = (chain 'E' and (resid 2 through 30 or resid 32 through 68 or resid 70 through 94 \ or resid 96 through 159 or resid 161 through 166 or resid 168 through 177 or re \ sid 179 through 181 or resid 183 through 209 or resid 211 through 248 or resid 2 \ 50 through 308 or resid 401)) selection = (chain 'F' and (resid 2 through 30 or resid 32 through 68 or resid 70 through 94 \ or resid 96 through 159 or resid 161 through 166 or resid 168 through 177 or re \ sid 179 through 181 or resid 183 through 209 or resid 211 through 248 or resid 2 \ 50 through 308 or resid 401)) selection = (chain 'G' and (resid 2 through 30 or resid 32 through 68 or resid 70 through 94 \ or resid 96 through 159 or resid 161 through 166 or resid 168 through 177 or re \ sid 179 through 181 or resid 183 through 209 or resid 211 through 248 or resid 2 \ 50 through 308 or resid 401)) selection = (chain 'H' and (resid 2 through 30 or resid 32 through 68 or resid 70 through 94 \ or resid 96 through 159 or resid 161 through 166 or resid 168 through 177 or re \ sid 179 through 181 or resid 183 through 209 or resid 211 through 248 or resid 2 \ 50 through 308 or resid 401)) selection = (chain 'I' and (resid 2 through 30 or resid 32 through 68 or resid 70 through 94 \ or resid 96 through 159 or resid 161 through 166 or resid 168 through 177 or re \ sid 179 through 181 or resid 183 through 209 or resid 211 through 248 or resid 2 \ 50 through 308 or resid 401)) selection = (chain 'J' and (resid 2 through 30 or resid 32 through 68 or resid 70 through 94 \ or resid 96 through 159 or resid 161 through 166 or resid 168 through 177 or re \ sid 179 through 181 or resid 183 through 209 or resid 211 through 248 or resid 2 \ 50 through 308 or resid 401)) selection = (chain 'K' and (resid 2 through 30 or resid 32 through 68 or resid 70 through 94 \ or resid 96 through 159 or resid 161 through 166 or resid 168 through 177 or re \ sid 179 through 181 or resid 183 through 209 or resid 211 through 248 or resid 2 \ 50 through 308 or resid 401)) selection = (chain 'L' and (resid 2 through 30 or resid 32 through 68 or resid 70 through 94 \ or resid 96 through 159 or resid 161 through 166 or resid 168 through 177 or re \ sid 179 through 181 or resid 183 through 209 or resid 211 through 248 or resid 2 \ 50 through 308 or resid 401)) selection = (chain 'M' and (resid 2 through 30 or resid 32 through 68 or resid 70 through 94 \ or resid 96 through 159 or resid 161 through 166 or resid 168 through 177 or re \ sid 179 through 181 or resid 183 through 209 or resid 211 through 248 or resid 2 \ 50 through 308 or resid 401)) selection = (chain 'N' and (resid 2 through 30 or resid 32 through 68 or resid 70 through 94 \ or resid 96 through 159 or resid 161 through 166 or resid 168 through 177 or re \ sid 179 through 181 or resid 183 through 209 or resid 211 through 248 or resid 2 \ 50 through 308 or resid 401)) selection = (chain 'O' and (resid 2 through 30 or resid 32 through 68 or resid 70 through 94 \ or resid 96 through 159 or resid 161 through 166 or resid 168 through 177 or re \ sid 179 through 181 or resid 183 through 209 or resid 211 through 248 or resid 2 \ 50 through 308 or resid 401)) selection = (chain 'P' and (resid 2 through 30 or resid 32 through 68 or resid 70 through 94 \ or resid 96 through 159 or resid 161 through 166 or resid 168 through 177 or re \ sid 179 through 181 or resid 183 through 209 or resid 211 through 248 or resid 2 \ 50 through 308 or resid 401)) selection = (chain 'Q' and (resid 2 through 30 or resid 32 through 68 or resid 70 through 94 \ or resid 96 through 159 or resid 161 through 166 or resid 168 through 177 or re \ sid 179 through 181 or resid 183 through 209 or resid 211 through 248 or resid 2 \ 50 through 308 or resid 401)) selection = (chain 'R' and (resid 2 through 30 or resid 32 through 68 or resid 70 through 94 \ or resid 96 through 159 or resid 161 through 166 or resid 168 through 177 or re \ sid 179 through 181 or resid 183 through 209 or resid 211 through 248 or resid 2 \ 50 through 308 or resid 401)) selection = (chain 'S' and (resid 2 through 30 or resid 32 through 68 or resid 70 through 94 \ or resid 96 through 159 or resid 161 through 166 or resid 168 through 177 or re \ sid 179 through 181 or resid 183 through 209 or resid 211 through 248 or resid 2 \ 50 through 308 or resid 401)) selection = (chain 'T' and (resid 2 through 30 or resid 32 through 68 or resid 70 through 94 \ or resid 96 through 159 or resid 161 through 166 or resid 168 through 177 or re \ sid 179 through 181 or resid 183 through 209 or resid 211 through 248 or resid 2 \ 50 through 308 or resid 401)) selection = (chain 'U' and (resid 2 through 30 or resid 32 through 68 or resid 70 through 94 \ or resid 96 through 159 or resid 161 through 166 or resid 168 through 177 or re \ sid 179 through 181 or resid 183 through 209 or resid 211 through 248 or resid 2 \ 50 through 308 or resid 401)) selection = (chain 'V' and (resid 2 through 30 or resid 32 through 68 or resid 70 through 94 \ or resid 96 through 159 or resid 161 through 166 or resid 168 through 177 or re \ sid 179 through 181 or resid 183 through 209 or resid 211 through 248 or resid 2 \ 50 through 308 or resid 401)) selection = (chain 'W' and (resid 2 through 30 or resid 32 through 68 or resid 70 through 94 \ or resid 96 through 159 or resid 161 through 166 or resid 168 through 177 or re \ sid 179 through 181 or resid 183 through 209 or resid 211 through 248 or resid 2 \ 50 through 308 or resid 401)) selection = (chain 'X' and (resid 2 through 30 or resid 32 through 68 or resid 70 through 94 \ or resid 96 through 159 or resid 161 through 166 or resid 168 through 177 or re \ sid 179 through 181 or resid 183 through 209 or resid 211 through 248 or resid 2 \ 50 through 308 or resid 401)) } 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=0.32 max=1.00 mean=0.99 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: 2.640 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.060 Extract box with map and model: 12.000 Check model and map are aligned: 0.680 Set scattering table: 0.420 Process input model: 153.810 Find NCS groups from input model: 3.520 Set up NCS constraints: 0.320 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.010 Load rotamer database and sin/cos tables:11.530 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 184.990 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8036 moved from start: 0.0000 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.008 0.068 61344 Z= 0.487 Angle : 0.839 11.725 83208 Z= 0.508 Chirality : 0.058 0.764 8736 Planarity : 0.006 0.037 10680 Dihedral : 15.859 89.960 22776 Min Nonbonded Distance : 2.241 Molprobity Statistics. All-atom Clashscore : 6.77 Ramachandran Plot: Outliers : 0.01 % Allowed : 3.79 % Favored : 96.19 % Rotamer: Outliers : 6.86 % Allowed : 8.80 % Favored : 84.34 % Cbeta Deviations : 0.17 % Peptide Plane: Cis-proline : 9.52 % 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: -2.46 (0.08), residues: 7248 helix: -1.98 (0.09), residues: 2376 sheet: 0.04 (0.11), residues: 1896 loop : -2.40 (0.09), residues: 2976 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.002 TRP I 83 HIS 0.008 0.002 HIS X 251 PHE 0.018 0.003 PHE S 163 TYR 0.016 0.002 TYR E 117 ARG 0.003 0.001 BARG I 182 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 14496 Ramachandran restraints generated. 7248 Oldfield, 0 Emsley, 7248 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 14496 Ramachandran restraints generated. 7248 Oldfield, 0 Emsley, 7248 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1605 residues out of total 6240 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 441 poor density : 1164 time to evaluate : 5.436 Fit side-chains REVERT: A 51 ILE cc_start: 0.9437 (OUTLIER) cc_final: 0.9171 (mt) REVERT: A 88 GLU cc_start: 0.8112 (OUTLIER) cc_final: 0.7347 (mp0) REVERT: A 108 MET cc_start: 0.8264 (mtm) cc_final: 0.7757 (ttm) REVERT: B 51 ILE cc_start: 0.9438 (OUTLIER) cc_final: 0.9171 (mt) REVERT: B 88 GLU cc_start: 0.8111 (OUTLIER) cc_final: 0.7348 (mp0) REVERT: B 108 MET cc_start: 0.8259 (mtm) cc_final: 0.7750 (ttm) REVERT: C 51 ILE cc_start: 0.9437 (OUTLIER) cc_final: 0.9172 (mt) REVERT: C 88 GLU cc_start: 0.8105 (OUTLIER) cc_final: 0.7343 (mp0) REVERT: C 108 MET cc_start: 0.8260 (mtm) cc_final: 0.7744 (ttm) REVERT: D 51 ILE cc_start: 0.9431 (OUTLIER) cc_final: 0.9162 (mt) REVERT: D 88 GLU cc_start: 0.8079 (OUTLIER) cc_final: 0.7365 (mp0) REVERT: D 108 MET cc_start: 0.8266 (mtm) cc_final: 0.7752 (ttm) REVERT: E 51 ILE cc_start: 0.9434 (OUTLIER) cc_final: 0.9166 (mt) REVERT: E 88 GLU cc_start: 0.8082 (OUTLIER) cc_final: 0.7369 (mp0) REVERT: E 108 MET cc_start: 0.8262 (mtm) cc_final: 0.7752 (ttm) REVERT: F 51 ILE cc_start: 0.9436 (OUTLIER) cc_final: 0.9171 (mt) REVERT: F 88 GLU cc_start: 0.8107 (OUTLIER) cc_final: 0.7374 (mp0) REVERT: F 108 MET cc_start: 0.8260 (mtm) cc_final: 0.7747 (ttm) REVERT: G 51 ILE cc_start: 0.9434 (OUTLIER) cc_final: 0.9164 (mt) REVERT: G 88 GLU cc_start: 0.8085 (OUTLIER) cc_final: 0.7339 (mp0) REVERT: G 108 MET cc_start: 0.8263 (mtm) cc_final: 0.7756 (ttm) REVERT: H 51 ILE cc_start: 0.9434 (OUTLIER) cc_final: 0.9166 (mt) REVERT: H 88 GLU cc_start: 0.8080 (OUTLIER) cc_final: 0.7367 (mp0) REVERT: H 108 MET cc_start: 0.8263 (mtm) cc_final: 0.7754 (ttm) REVERT: I 51 ILE cc_start: 0.9430 (OUTLIER) cc_final: 0.9165 (mt) REVERT: I 88 GLU cc_start: 0.8103 (OUTLIER) cc_final: 0.7374 (mp0) REVERT: I 108 MET cc_start: 0.8258 (mtm) cc_final: 0.7738 (ttm) REVERT: J 51 ILE cc_start: 0.9429 (OUTLIER) cc_final: 0.9164 (mt) REVERT: J 88 GLU cc_start: 0.8101 (OUTLIER) cc_final: 0.7374 (mp0) REVERT: J 108 MET cc_start: 0.8257 (mtm) cc_final: 0.7735 (ttm) REVERT: K 51 ILE cc_start: 0.9430 (OUTLIER) cc_final: 0.9166 (mt) REVERT: K 88 GLU cc_start: 0.8106 (OUTLIER) cc_final: 0.7376 (mp0) REVERT: K 108 MET cc_start: 0.8262 (mtm) cc_final: 0.7744 (ttm) REVERT: L 51 ILE cc_start: 0.9437 (OUTLIER) cc_final: 0.9172 (mt) REVERT: L 88 GLU cc_start: 0.8104 (OUTLIER) cc_final: 0.7371 (mp0) REVERT: L 108 MET cc_start: 0.8250 (mtm) cc_final: 0.7737 (ttm) REVERT: M 51 ILE cc_start: 0.9436 (OUTLIER) cc_final: 0.9166 (mt) REVERT: M 88 GLU cc_start: 0.8080 (OUTLIER) cc_final: 0.7335 (mp0) REVERT: M 108 MET cc_start: 0.8262 (mtm) cc_final: 0.7749 (ttm) REVERT: N 51 ILE cc_start: 0.9437 (OUTLIER) cc_final: 0.9168 (mt) REVERT: N 88 GLU cc_start: 0.8080 (OUTLIER) cc_final: 0.7362 (mp0) REVERT: N 108 MET cc_start: 0.8262 (mtm) cc_final: 0.7746 (ttm) REVERT: O 51 ILE cc_start: 0.9432 (OUTLIER) cc_final: 0.9166 (mt) REVERT: O 88 GLU cc_start: 0.8081 (OUTLIER) cc_final: 0.7368 (mp0) REVERT: O 108 MET cc_start: 0.8263 (mtm) cc_final: 0.7759 (ttm) REVERT: P 51 ILE cc_start: 0.9438 (OUTLIER) cc_final: 0.9171 (mt) REVERT: P 88 GLU cc_start: 0.8107 (OUTLIER) cc_final: 0.7373 (mp0) REVERT: P 108 MET cc_start: 0.8264 (mtm) cc_final: 0.7754 (ttm) REVERT: Q 51 ILE cc_start: 0.9435 (OUTLIER) cc_final: 0.9168 (mt) REVERT: Q 88 GLU cc_start: 0.8080 (OUTLIER) cc_final: 0.7362 (mp0) REVERT: Q 108 MET cc_start: 0.8260 (mtm) cc_final: 0.7747 (ttm) REVERT: R 51 ILE cc_start: 0.9436 (OUTLIER) cc_final: 0.9172 (mt) REVERT: R 88 GLU cc_start: 0.8083 (OUTLIER) cc_final: 0.7367 (mp0) REVERT: R 108 MET cc_start: 0.8262 (mtm) cc_final: 0.7761 (ttm) REVERT: S 51 ILE cc_start: 0.9437 (OUTLIER) cc_final: 0.9169 (mt) REVERT: S 88 GLU cc_start: 0.8109 (OUTLIER) cc_final: 0.7372 (mp0) REVERT: S 108 MET cc_start: 0.8258 (mtm) cc_final: 0.7750 (ttm) REVERT: T 51 ILE cc_start: 0.9436 (OUTLIER) cc_final: 0.9168 (mt) REVERT: T 88 GLU cc_start: 0.8080 (OUTLIER) cc_final: 0.7334 (mp0) REVERT: T 108 MET cc_start: 0.8262 (mtm) cc_final: 0.7748 (ttm) REVERT: U 51 ILE cc_start: 0.9437 (OUTLIER) cc_final: 0.9169 (mt) REVERT: U 88 GLU cc_start: 0.8109 (OUTLIER) cc_final: 0.7375 (mp0) REVERT: U 108 MET cc_start: 0.8261 (mtm) cc_final: 0.7754 (ttm) REVERT: V 51 ILE cc_start: 0.9435 (OUTLIER) cc_final: 0.9166 (mt) REVERT: V 88 GLU cc_start: 0.8080 (OUTLIER) cc_final: 0.7336 (mp0) REVERT: V 108 MET cc_start: 0.8263 (mtm) cc_final: 0.7750 (ttm) REVERT: W 51 ILE cc_start: 0.9436 (OUTLIER) cc_final: 0.9170 (mt) REVERT: W 88 GLU cc_start: 0.8081 (OUTLIER) cc_final: 0.7366 (mp0) REVERT: W 108 MET cc_start: 0.8257 (mtm) cc_final: 0.7743 (ttm) REVERT: X 51 ILE cc_start: 0.9431 (OUTLIER) cc_final: 0.9166 (mt) REVERT: X 88 GLU cc_start: 0.8081 (OUTLIER) cc_final: 0.7368 (mp0) REVERT: X 108 MET cc_start: 0.8262 (mtm) cc_final: 0.7750 (ttm) outliers start: 441 outliers final: 240 residues processed: 1532 average time/residue: 1.2974 time to fit residues: 2588.8714 Evaluate side-chains 1372 residues out of total 6240 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 288 poor density : 1084 time to evaluate : 5.333 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 6 VAL Chi-restraints excluded: chain A residue 51 ILE Chi-restraints excluded: chain A residue 66 THR Chi-restraints excluded: chain A residue 68 GLU Chi-restraints excluded: chain A residue 78 THR Chi-restraints excluded: chain A residue 88 GLU Chi-restraints excluded: chain A residue 90 HIS Chi-restraints excluded: chain A residue 132 ASP Chi-restraints excluded: chain A residue 136 VAL Chi-restraints excluded: chain A residue 221 LEU Chi-restraints excluded: chain A residue 257 THR Chi-restraints excluded: chain A residue 300 THR Chi-restraints excluded: chain B residue 6 VAL Chi-restraints excluded: chain B residue 51 ILE Chi-restraints excluded: chain B residue 66 THR Chi-restraints excluded: chain B residue 68 GLU Chi-restraints excluded: chain B residue 78 THR Chi-restraints excluded: chain B residue 88 GLU Chi-restraints excluded: chain B residue 90 HIS Chi-restraints excluded: chain B residue 132 ASP Chi-restraints excluded: chain B residue 136 VAL Chi-restraints excluded: chain B residue 221 LEU Chi-restraints excluded: chain B residue 257 THR Chi-restraints excluded: chain B residue 300 THR Chi-restraints excluded: chain C residue 6 VAL Chi-restraints excluded: chain C residue 51 ILE Chi-restraints excluded: chain C residue 66 THR Chi-restraints excluded: chain C residue 68 GLU Chi-restraints excluded: chain C residue 78 THR Chi-restraints excluded: chain C residue 88 GLU Chi-restraints excluded: chain C residue 90 HIS Chi-restraints excluded: chain C residue 132 ASP Chi-restraints excluded: chain C residue 136 VAL Chi-restraints excluded: chain C residue 221 LEU Chi-restraints excluded: chain C residue 257 THR Chi-restraints excluded: chain C residue 300 THR Chi-restraints excluded: chain D residue 6 VAL Chi-restraints excluded: chain D residue 51 ILE Chi-restraints excluded: chain D residue 66 THR Chi-restraints excluded: chain D residue 68 GLU Chi-restraints excluded: chain D residue 78 THR Chi-restraints excluded: chain D residue 88 GLU Chi-restraints excluded: chain D residue 90 HIS Chi-restraints excluded: chain D residue 132 ASP Chi-restraints excluded: chain D residue 136 VAL Chi-restraints excluded: chain D residue 221 LEU Chi-restraints excluded: chain D residue 257 THR Chi-restraints excluded: chain D residue 300 THR Chi-restraints excluded: chain E residue 6 VAL Chi-restraints excluded: chain E residue 51 ILE Chi-restraints excluded: chain E residue 66 THR Chi-restraints excluded: chain E residue 68 GLU Chi-restraints excluded: chain E residue 78 THR Chi-restraints excluded: chain E residue 88 GLU Chi-restraints excluded: chain E residue 90 HIS Chi-restraints excluded: chain E residue 132 ASP Chi-restraints excluded: chain E residue 136 VAL Chi-restraints excluded: chain E residue 221 LEU Chi-restraints excluded: chain E residue 257 THR Chi-restraints excluded: chain E residue 300 THR Chi-restraints excluded: chain F residue 6 VAL Chi-restraints excluded: chain F residue 51 ILE Chi-restraints excluded: chain F residue 66 THR Chi-restraints excluded: chain F residue 68 GLU Chi-restraints excluded: chain F residue 78 THR Chi-restraints excluded: chain F residue 88 GLU Chi-restraints excluded: chain F residue 90 HIS Chi-restraints excluded: chain F residue 132 ASP Chi-restraints excluded: chain F residue 136 VAL Chi-restraints excluded: chain F residue 221 LEU Chi-restraints excluded: chain F residue 257 THR Chi-restraints excluded: chain F residue 300 THR Chi-restraints excluded: chain G residue 6 VAL Chi-restraints excluded: chain G residue 51 ILE Chi-restraints excluded: chain G residue 66 THR Chi-restraints excluded: chain G residue 68 GLU Chi-restraints excluded: chain G residue 78 THR Chi-restraints excluded: chain G residue 88 GLU Chi-restraints excluded: chain G residue 90 HIS Chi-restraints excluded: chain G residue 132 ASP Chi-restraints excluded: chain G residue 136 VAL Chi-restraints excluded: chain G residue 221 LEU Chi-restraints excluded: chain G residue 257 THR Chi-restraints excluded: chain G residue 300 THR Chi-restraints excluded: chain H residue 6 VAL Chi-restraints excluded: chain H residue 51 ILE Chi-restraints excluded: chain H residue 66 THR Chi-restraints excluded: chain H residue 68 GLU Chi-restraints excluded: chain H residue 78 THR Chi-restraints excluded: chain H residue 88 GLU Chi-restraints excluded: chain H residue 90 HIS Chi-restraints excluded: chain H residue 132 ASP Chi-restraints excluded: chain H residue 136 VAL Chi-restraints excluded: chain H residue 221 LEU Chi-restraints excluded: chain H residue 257 THR Chi-restraints excluded: chain H residue 300 THR Chi-restraints excluded: chain I residue 6 VAL Chi-restraints excluded: chain I residue 51 ILE Chi-restraints excluded: chain I residue 66 THR Chi-restraints excluded: chain I residue 68 GLU Chi-restraints excluded: chain I residue 78 THR Chi-restraints excluded: chain I residue 88 GLU Chi-restraints excluded: chain I residue 90 HIS Chi-restraints excluded: chain I residue 132 ASP Chi-restraints excluded: chain I residue 136 VAL Chi-restraints excluded: chain I residue 221 LEU Chi-restraints excluded: chain I residue 257 THR Chi-restraints excluded: chain I residue 300 THR Chi-restraints excluded: chain J residue 6 VAL Chi-restraints excluded: chain J residue 51 ILE Chi-restraints excluded: chain J residue 66 THR Chi-restraints excluded: chain J residue 68 GLU Chi-restraints excluded: chain J residue 78 THR Chi-restraints excluded: chain J residue 88 GLU Chi-restraints excluded: chain J residue 90 HIS Chi-restraints excluded: chain J residue 132 ASP Chi-restraints excluded: chain J residue 136 VAL Chi-restraints excluded: chain J residue 221 LEU Chi-restraints excluded: chain J residue 257 THR Chi-restraints excluded: chain J residue 300 THR Chi-restraints excluded: chain K residue 6 VAL Chi-restraints excluded: chain K residue 51 ILE Chi-restraints excluded: chain K residue 66 THR Chi-restraints excluded: chain K residue 68 GLU Chi-restraints excluded: chain K residue 78 THR Chi-restraints excluded: chain K residue 88 GLU Chi-restraints excluded: chain K residue 90 HIS Chi-restraints excluded: chain K residue 132 ASP Chi-restraints excluded: chain K residue 136 VAL Chi-restraints excluded: chain K residue 221 LEU Chi-restraints excluded: chain K residue 257 THR Chi-restraints excluded: chain K residue 300 THR Chi-restraints excluded: chain L residue 6 VAL Chi-restraints excluded: chain L residue 51 ILE Chi-restraints excluded: chain L residue 66 THR Chi-restraints excluded: chain L residue 68 GLU Chi-restraints excluded: chain L residue 78 THR Chi-restraints excluded: chain L residue 88 GLU Chi-restraints excluded: chain L residue 90 HIS Chi-restraints excluded: chain L residue 132 ASP Chi-restraints excluded: chain L residue 136 VAL Chi-restraints excluded: chain L residue 221 LEU Chi-restraints excluded: chain L residue 257 THR Chi-restraints excluded: chain L residue 300 THR Chi-restraints excluded: chain M residue 6 VAL Chi-restraints excluded: chain M residue 51 ILE Chi-restraints excluded: chain M residue 66 THR Chi-restraints excluded: chain M residue 68 GLU Chi-restraints excluded: chain M residue 78 THR Chi-restraints excluded: chain M residue 88 GLU Chi-restraints excluded: chain M residue 90 HIS Chi-restraints excluded: chain M residue 132 ASP Chi-restraints excluded: chain M residue 136 VAL Chi-restraints excluded: chain M residue 221 LEU Chi-restraints excluded: chain M residue 257 THR Chi-restraints excluded: chain M residue 300 THR Chi-restraints excluded: chain N residue 6 VAL Chi-restraints excluded: chain N residue 51 ILE Chi-restraints excluded: chain N residue 66 THR Chi-restraints excluded: chain N residue 68 GLU Chi-restraints excluded: chain N residue 78 THR Chi-restraints excluded: chain N residue 88 GLU Chi-restraints excluded: chain N residue 90 HIS Chi-restraints excluded: chain N residue 132 ASP Chi-restraints excluded: chain N residue 136 VAL Chi-restraints excluded: chain N residue 221 LEU Chi-restraints excluded: chain N residue 257 THR Chi-restraints excluded: chain N residue 300 THR Chi-restraints excluded: chain O residue 6 VAL Chi-restraints excluded: chain O residue 51 ILE Chi-restraints excluded: chain O residue 66 THR Chi-restraints excluded: chain O residue 68 GLU Chi-restraints excluded: chain O residue 78 THR Chi-restraints excluded: chain O residue 88 GLU Chi-restraints excluded: chain O residue 90 HIS Chi-restraints excluded: chain O residue 132 ASP Chi-restraints excluded: chain O residue 136 VAL Chi-restraints excluded: chain O residue 221 LEU Chi-restraints excluded: chain O residue 257 THR Chi-restraints excluded: chain O residue 300 THR Chi-restraints excluded: chain P residue 6 VAL Chi-restraints excluded: chain P residue 51 ILE Chi-restraints excluded: chain P residue 66 THR Chi-restraints excluded: chain P residue 68 GLU Chi-restraints excluded: chain P residue 78 THR Chi-restraints excluded: chain P residue 88 GLU Chi-restraints excluded: chain P residue 90 HIS Chi-restraints excluded: chain P residue 132 ASP Chi-restraints excluded: chain P residue 136 VAL Chi-restraints excluded: chain P residue 221 LEU Chi-restraints excluded: chain P residue 257 THR Chi-restraints excluded: chain P residue 300 THR Chi-restraints excluded: chain Q residue 6 VAL Chi-restraints excluded: chain Q residue 51 ILE Chi-restraints excluded: chain Q residue 66 THR Chi-restraints excluded: chain Q residue 68 GLU Chi-restraints excluded: chain Q residue 78 THR Chi-restraints excluded: chain Q residue 88 GLU Chi-restraints excluded: chain Q residue 90 HIS Chi-restraints excluded: chain Q residue 132 ASP Chi-restraints excluded: chain Q residue 136 VAL Chi-restraints excluded: chain Q residue 221 LEU Chi-restraints excluded: chain Q residue 257 THR Chi-restraints excluded: chain Q residue 300 THR Chi-restraints excluded: chain R residue 6 VAL Chi-restraints excluded: chain R residue 51 ILE Chi-restraints excluded: chain R residue 66 THR Chi-restraints excluded: chain R residue 68 GLU Chi-restraints excluded: chain R residue 78 THR Chi-restraints excluded: chain R residue 88 GLU Chi-restraints excluded: chain R residue 90 HIS Chi-restraints excluded: chain R residue 132 ASP Chi-restraints excluded: chain R residue 136 VAL Chi-restraints excluded: chain R residue 221 LEU Chi-restraints excluded: chain R residue 257 THR Chi-restraints excluded: chain R residue 300 THR Chi-restraints excluded: chain S residue 6 VAL Chi-restraints excluded: chain S residue 51 ILE Chi-restraints excluded: chain S residue 66 THR Chi-restraints excluded: chain S residue 68 GLU Chi-restraints excluded: chain S residue 78 THR Chi-restraints excluded: chain S residue 88 GLU Chi-restraints excluded: chain S residue 90 HIS Chi-restraints excluded: chain S residue 132 ASP Chi-restraints excluded: chain S residue 136 VAL Chi-restraints excluded: chain S residue 221 LEU Chi-restraints excluded: chain S residue 257 THR Chi-restraints excluded: chain S residue 300 THR Chi-restraints excluded: chain T residue 6 VAL Chi-restraints excluded: chain T residue 51 ILE Chi-restraints excluded: chain T residue 66 THR Chi-restraints excluded: chain T residue 68 GLU Chi-restraints excluded: chain T residue 78 THR Chi-restraints excluded: chain T residue 88 GLU Chi-restraints excluded: chain T residue 90 HIS Chi-restraints excluded: chain T residue 132 ASP Chi-restraints excluded: chain T residue 136 VAL Chi-restraints excluded: chain T residue 221 LEU Chi-restraints excluded: chain T residue 257 THR Chi-restraints excluded: chain T residue 300 THR Chi-restraints excluded: chain U residue 6 VAL Chi-restraints excluded: chain U residue 51 ILE Chi-restraints excluded: chain U residue 66 THR Chi-restraints excluded: chain U residue 68 GLU Chi-restraints excluded: chain U residue 78 THR Chi-restraints excluded: chain U residue 88 GLU Chi-restraints excluded: chain U residue 90 HIS Chi-restraints excluded: chain U residue 132 ASP Chi-restraints excluded: chain U residue 136 VAL Chi-restraints excluded: chain U residue 221 LEU Chi-restraints excluded: chain U residue 257 THR Chi-restraints excluded: chain U residue 300 THR Chi-restraints excluded: chain V residue 6 VAL Chi-restraints excluded: chain V residue 51 ILE Chi-restraints excluded: chain V residue 66 THR Chi-restraints excluded: chain V residue 68 GLU Chi-restraints excluded: chain V residue 78 THR Chi-restraints excluded: chain V residue 88 GLU Chi-restraints excluded: chain V residue 90 HIS Chi-restraints excluded: chain V residue 132 ASP Chi-restraints excluded: chain V residue 136 VAL Chi-restraints excluded: chain V residue 221 LEU Chi-restraints excluded: chain V residue 257 THR Chi-restraints excluded: chain V residue 300 THR Chi-restraints excluded: chain W residue 6 VAL Chi-restraints excluded: chain W residue 51 ILE Chi-restraints excluded: chain W residue 66 THR Chi-restraints excluded: chain W residue 68 GLU Chi-restraints excluded: chain W residue 78 THR Chi-restraints excluded: chain W residue 88 GLU Chi-restraints excluded: chain W residue 90 HIS Chi-restraints excluded: chain W residue 132 ASP Chi-restraints excluded: chain W residue 136 VAL Chi-restraints excluded: chain W residue 221 LEU Chi-restraints excluded: chain W residue 257 THR Chi-restraints excluded: chain W residue 300 THR Chi-restraints excluded: chain X residue 6 VAL Chi-restraints excluded: chain X residue 51 ILE Chi-restraints excluded: chain X residue 66 THR Chi-restraints excluded: chain X residue 68 GLU Chi-restraints excluded: chain X residue 78 THR Chi-restraints excluded: chain X residue 88 GLU Chi-restraints excluded: chain X residue 90 HIS Chi-restraints excluded: chain X residue 132 ASP Chi-restraints excluded: chain X residue 136 VAL Chi-restraints excluded: chain X residue 221 LEU Chi-restraints excluded: chain X residue 257 THR Chi-restraints excluded: chain X residue 300 THR Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 720 random chunks: chunk 607 optimal weight: 1.9990 chunk 545 optimal weight: 0.7980 chunk 302 optimal weight: 0.9980 chunk 186 optimal weight: 6.9990 chunk 368 optimal weight: 7.9990 chunk 291 optimal weight: 3.9990 chunk 564 optimal weight: 0.9980 chunk 218 optimal weight: 7.9990 chunk 343 optimal weight: 3.9990 chunk 420 optimal weight: 6.9990 chunk 653 optimal weight: 3.9990 overall best weight: 1.7584 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 92 GLN A 123 ASN A 243 ASN A 246 GLN B 48 GLN B 92 GLN B 123 ASN B 246 GLN C 92 GLN C 123 ASN C 243 ASN C 246 GLN D 92 GLN D 123 ASN D 243 ASN D 246 GLN E 92 GLN E 123 ASN E 243 ASN E 246 GLN F 92 GLN F 123 ASN F 246 GLN G 92 GLN G 123 ASN G 247 GLN H 92 GLN H 123 ASN H 246 GLN I 92 GLN I 123 ASN I 243 ASN I 246 GLN J 48 GLN J 92 GLN J 123 ASN J 243 ASN J 246 GLN K 92 GLN K 123 ASN L 92 GLN L 123 ASN M 92 GLN M 123 ASN N 92 GLN N 123 ASN O 92 GLN O 123 ASN P 92 GLN P 123 ASN P 243 ASN P 246 GLN Q 92 GLN Q 123 ASN R 92 GLN R 123 ASN S 92 GLN S 123 ASN T 92 GLN T 123 ASN U 92 GLN U 123 ASN V 92 GLN V 123 ASN W 92 GLN W 123 ASN X 92 GLN X 123 ASN Total number of N/Q/H flips: 68 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8009 moved from start: 0.1145 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.039 61344 Z= 0.211 Angle : 0.588 10.308 83208 Z= 0.316 Chirality : 0.046 0.231 8736 Planarity : 0.005 0.045 10680 Dihedral : 10.439 68.588 8472 Min Nonbonded Distance : 1.964 Molprobity Statistics. All-atom Clashscore : 6.60 Ramachandran Plot: Outliers : 0.03 % Allowed : 3.27 % Favored : 96.70 % Rotamer: Outliers : 5.49 % Allowed : 15.17 % Favored : 79.34 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 9.52 % 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: -2.12 (0.09), residues: 7248 helix: -1.68 (0.09), residues: 2496 sheet: 0.24 (0.11), residues: 1896 loop : -2.22 (0.10), residues: 2856 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.001 TRP I 83 HIS 0.006 0.001 HIS H 251 PHE 0.012 0.002 PHE A 163 TYR 0.014 0.001 TYR L 117 ARG 0.001 0.000 ARG K 57 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 14496 Ramachandran restraints generated. 7248 Oldfield, 0 Emsley, 7248 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 14496 Ramachandran restraints generated. 7248 Oldfield, 0 Emsley, 7248 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1474 residues out of total 6240 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 353 poor density : 1121 time to evaluate : 5.285 Fit side-chains REVERT: A 21 GLU cc_start: 0.7720 (OUTLIER) cc_final: 0.7418 (tt0) REVERT: A 32 MET cc_start: 0.8204 (mtm) cc_final: 0.7968 (mtp) REVERT: A 88 GLU cc_start: 0.8091 (OUTLIER) cc_final: 0.7269 (mp0) REVERT: A 108 MET cc_start: 0.8290 (mtm) cc_final: 0.7799 (ttm) REVERT: A 210 MET cc_start: 0.8829 (mmt) cc_final: 0.8619 (mmt) REVERT: B 21 GLU cc_start: 0.7716 (OUTLIER) cc_final: 0.7421 (tt0) REVERT: B 32 MET cc_start: 0.8207 (mtm) cc_final: 0.7968 (mtp) REVERT: B 88 GLU cc_start: 0.8088 (OUTLIER) cc_final: 0.7266 (mp0) REVERT: B 108 MET cc_start: 0.8289 (mtm) cc_final: 0.7794 (ttm) REVERT: C 21 GLU cc_start: 0.7719 (OUTLIER) cc_final: 0.7420 (tt0) REVERT: C 32 MET cc_start: 0.8202 (mtm) cc_final: 0.7962 (mtp) REVERT: C 88 GLU cc_start: 0.8085 (OUTLIER) cc_final: 0.7262 (mp0) REVERT: C 108 MET cc_start: 0.8287 (mtm) cc_final: 0.7795 (ttm) REVERT: D 21 GLU cc_start: 0.7724 (OUTLIER) cc_final: 0.7429 (tt0) REVERT: D 32 MET cc_start: 0.8177 (mtm) cc_final: 0.7927 (mtp) REVERT: D 88 GLU cc_start: 0.8084 (OUTLIER) cc_final: 0.7246 (mp0) REVERT: D 108 MET cc_start: 0.8268 (mtm) cc_final: 0.7761 (ttm) REVERT: E 21 GLU cc_start: 0.7722 (OUTLIER) cc_final: 0.7429 (tt0) REVERT: E 88 GLU cc_start: 0.8086 (OUTLIER) cc_final: 0.7246 (mp0) REVERT: E 108 MET cc_start: 0.8266 (mtm) cc_final: 0.7765 (ttm) REVERT: F 21 GLU cc_start: 0.7718 (OUTLIER) cc_final: 0.7420 (tt0) REVERT: F 32 MET cc_start: 0.8213 (mtm) cc_final: 0.7967 (mtp) REVERT: F 88 GLU cc_start: 0.8089 (OUTLIER) cc_final: 0.7265 (mp0) REVERT: F 108 MET cc_start: 0.8268 (mtm) cc_final: 0.7764 (ttm) REVERT: G 21 GLU cc_start: 0.7713 (OUTLIER) cc_final: 0.7417 (tt0) REVERT: G 32 MET cc_start: 0.8208 (mtm) cc_final: 0.7952 (mtp) REVERT: G 88 GLU cc_start: 0.8085 (OUTLIER) cc_final: 0.7268 (mp0) REVERT: G 108 MET cc_start: 0.8268 (mtm) cc_final: 0.7760 (ttm) REVERT: H 21 GLU cc_start: 0.7724 (OUTLIER) cc_final: 0.7424 (tt0) REVERT: H 32 MET cc_start: 0.8204 (mtm) cc_final: 0.7961 (mtp) REVERT: H 88 GLU cc_start: 0.8085 (OUTLIER) cc_final: 0.7246 (mp0) REVERT: H 108 MET cc_start: 0.8291 (mtm) cc_final: 0.7795 (ttm) REVERT: I 21 GLU cc_start: 0.7715 (OUTLIER) cc_final: 0.7418 (tt0) REVERT: I 32 MET cc_start: 0.8214 (mtm) cc_final: 0.7973 (mtp) REVERT: I 88 GLU cc_start: 0.8085 (OUTLIER) cc_final: 0.7264 (mp0) REVERT: I 108 MET cc_start: 0.8266 (mtm) cc_final: 0.7760 (ttm) REVERT: J 21 GLU cc_start: 0.7710 (OUTLIER) cc_final: 0.7413 (tt0) REVERT: J 32 MET cc_start: 0.8210 (mtm) cc_final: 0.7969 (mtp) REVERT: J 88 GLU cc_start: 0.8079 (OUTLIER) cc_final: 0.7261 (mp0) REVERT: J 108 MET cc_start: 0.8271 (mtm) cc_final: 0.7765 (ttm) REVERT: K 21 GLU cc_start: 0.7718 (OUTLIER) cc_final: 0.7415 (tt0) REVERT: K 32 MET cc_start: 0.8209 (mtm) cc_final: 0.7966 (mtp) REVERT: K 88 GLU cc_start: 0.8084 (OUTLIER) cc_final: 0.7267 (mp0) REVERT: K 108 MET cc_start: 0.8272 (mtm) cc_final: 0.7761 (ttm) REVERT: L 21 GLU cc_start: 0.7716 (OUTLIER) cc_final: 0.7418 (tt0) REVERT: L 32 MET cc_start: 0.8205 (mtm) cc_final: 0.7971 (mtp) REVERT: L 88 GLU cc_start: 0.8095 (OUTLIER) cc_final: 0.7278 (mp0) REVERT: L 108 MET cc_start: 0.8263 (mtm) cc_final: 0.7759 (ttm) REVERT: L 210 MET cc_start: 0.8831 (mmt) cc_final: 0.8619 (mmt) REVERT: M 21 GLU cc_start: 0.7720 (OUTLIER) cc_final: 0.7425 (tt0) REVERT: M 32 MET cc_start: 0.8211 (mtm) cc_final: 0.7953 (mtp) REVERT: M 88 GLU cc_start: 0.8085 (OUTLIER) cc_final: 0.7267 (mp0) REVERT: M 108 MET cc_start: 0.8263 (mtm) cc_final: 0.7756 (ttm) REVERT: N 21 GLU cc_start: 0.7722 (OUTLIER) cc_final: 0.7425 (tt0) REVERT: N 32 MET cc_start: 0.8206 (mtm) cc_final: 0.7963 (mtp) REVERT: N 88 GLU cc_start: 0.8083 (OUTLIER) cc_final: 0.7241 (mp0) REVERT: N 108 MET cc_start: 0.8292 (mtm) cc_final: 0.7790 (ttm) REVERT: O 21 GLU cc_start: 0.7721 (OUTLIER) cc_final: 0.7427 (tt0) REVERT: O 88 GLU cc_start: 0.8087 (OUTLIER) cc_final: 0.7248 (mp0) REVERT: O 108 MET cc_start: 0.8268 (mtm) cc_final: 0.7754 (ttm) REVERT: P 21 GLU cc_start: 0.7720 (OUTLIER) cc_final: 0.7422 (tt0) REVERT: P 32 MET cc_start: 0.8206 (mtm) cc_final: 0.7973 (mtp) REVERT: P 88 GLU cc_start: 0.8087 (OUTLIER) cc_final: 0.7266 (mp0) REVERT: P 108 MET cc_start: 0.8269 (mtm) cc_final: 0.7772 (ttm) REVERT: Q 21 GLU cc_start: 0.7722 (OUTLIER) cc_final: 0.7424 (tt0) REVERT: Q 32 MET cc_start: 0.8204 (mtm) cc_final: 0.7968 (mtp) REVERT: Q 88 GLU cc_start: 0.8084 (OUTLIER) cc_final: 0.7244 (mp0) REVERT: Q 108 MET cc_start: 0.8293 (mtm) cc_final: 0.7793 (ttm) REVERT: R 21 GLU cc_start: 0.7724 (OUTLIER) cc_final: 0.7428 (tt0) REVERT: R 32 MET cc_start: 0.8209 (mtm) cc_final: 0.7959 (mtp) REVERT: R 88 GLU cc_start: 0.8086 (OUTLIER) cc_final: 0.7246 (mp0) REVERT: R 108 MET cc_start: 0.8268 (mtm) cc_final: 0.7758 (ttm) REVERT: S 21 GLU cc_start: 0.7714 (OUTLIER) cc_final: 0.7419 (tt0) REVERT: S 32 MET cc_start: 0.8209 (mtm) cc_final: 0.7972 (mtp) REVERT: S 88 GLU cc_start: 0.8083 (OUTLIER) cc_final: 0.7260 (mp0) REVERT: S 108 MET cc_start: 0.8267 (mtm) cc_final: 0.7766 (ttm) REVERT: T 21 GLU cc_start: 0.7716 (OUTLIER) cc_final: 0.7420 (tt0) REVERT: T 32 MET cc_start: 0.8206 (mtm) cc_final: 0.7958 (mtp) REVERT: T 88 GLU cc_start: 0.8084 (OUTLIER) cc_final: 0.7267 (mp0) REVERT: T 108 MET cc_start: 0.8268 (mtm) cc_final: 0.7757 (ttm) REVERT: U 21 GLU cc_start: 0.7715 (OUTLIER) cc_final: 0.7421 (tt0) REVERT: U 32 MET cc_start: 0.8203 (mtm) cc_final: 0.7972 (mtp) REVERT: U 88 GLU cc_start: 0.8088 (OUTLIER) cc_final: 0.7266 (mp0) REVERT: U 108 MET cc_start: 0.8270 (mtm) cc_final: 0.7772 (ttm) REVERT: V 21 GLU cc_start: 0.7724 (OUTLIER) cc_final: 0.7429 (tt0) REVERT: V 32 MET cc_start: 0.8210 (mtm) cc_final: 0.7964 (mtp) REVERT: V 88 GLU cc_start: 0.8087 (OUTLIER) cc_final: 0.7245 (mp0) REVERT: V 108 MET cc_start: 0.8266 (mtm) cc_final: 0.7757 (ttm) REVERT: W 21 GLU cc_start: 0.7719 (OUTLIER) cc_final: 0.7422 (tt0) REVERT: W 32 MET cc_start: 0.8207 (mtm) cc_final: 0.7964 (mtp) REVERT: W 88 GLU cc_start: 0.8083 (OUTLIER) cc_final: 0.7241 (mp0) REVERT: W 108 MET cc_start: 0.8289 (mtm) cc_final: 0.7788 (ttm) REVERT: X 21 GLU cc_start: 0.7721 (OUTLIER) cc_final: 0.7427 (tt0) REVERT: X 32 MET cc_start: 0.8211 (mtm) cc_final: 0.7966 (mtp) REVERT: X 88 GLU cc_start: 0.8086 (OUTLIER) cc_final: 0.7247 (mp0) REVERT: X 108 MET cc_start: 0.8268 (mtm) cc_final: 0.7768 (ttm) outliers start: 353 outliers final: 195 residues processed: 1333 average time/residue: 1.3859 time to fit residues: 2379.9820 Evaluate side-chains 1328 residues out of total 6240 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 243 poor density : 1085 time to evaluate : 5.302 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 21 GLU Chi-restraints excluded: chain A residue 66 THR Chi-restraints excluded: chain A residue 68 GLU Chi-restraints excluded: chain A residue 78 THR Chi-restraints excluded: chain A residue 88 GLU Chi-restraints excluded: chain A residue 90 HIS Chi-restraints excluded: chain A residue 257 THR Chi-restraints excluded: chain A residue 282 ASP Chi-restraints excluded: chain A residue 300 THR Chi-restraints excluded: chain B residue 21 GLU Chi-restraints excluded: chain B residue 66 THR Chi-restraints excluded: chain B residue 68 GLU Chi-restraints excluded: chain B residue 78 THR Chi-restraints excluded: chain B residue 88 GLU Chi-restraints excluded: chain B residue 90 HIS Chi-restraints excluded: chain B residue 244 THR Chi-restraints excluded: chain B residue 257 THR Chi-restraints excluded: chain B residue 282 ASP Chi-restraints excluded: chain B residue 300 THR Chi-restraints excluded: chain C residue 21 GLU Chi-restraints excluded: chain C residue 66 THR Chi-restraints excluded: chain C residue 68 GLU Chi-restraints excluded: chain C residue 78 THR Chi-restraints excluded: chain C residue 88 GLU Chi-restraints excluded: chain C residue 90 HIS Chi-restraints excluded: chain C residue 244 THR Chi-restraints excluded: chain C residue 257 THR Chi-restraints excluded: chain C residue 282 ASP Chi-restraints excluded: chain C residue 300 THR Chi-restraints excluded: chain D residue 21 GLU Chi-restraints excluded: chain D residue 66 THR Chi-restraints excluded: chain D residue 68 GLU Chi-restraints excluded: chain D residue 78 THR Chi-restraints excluded: chain D residue 88 GLU Chi-restraints excluded: chain D residue 90 HIS Chi-restraints excluded: chain D residue 257 THR Chi-restraints excluded: chain D residue 282 ASP Chi-restraints excluded: chain D residue 300 THR Chi-restraints excluded: chain E residue 21 GLU Chi-restraints excluded: chain E residue 66 THR Chi-restraints excluded: chain E residue 68 GLU Chi-restraints excluded: chain E residue 78 THR Chi-restraints excluded: chain E residue 88 GLU Chi-restraints excluded: chain E residue 90 HIS Chi-restraints excluded: chain E residue 244 THR Chi-restraints excluded: chain E residue 257 THR Chi-restraints excluded: chain E residue 282 ASP Chi-restraints excluded: chain E residue 300 THR Chi-restraints excluded: chain F residue 21 GLU Chi-restraints excluded: chain F residue 66 THR Chi-restraints excluded: chain F residue 68 GLU Chi-restraints excluded: chain F residue 78 THR Chi-restraints excluded: chain F residue 88 GLU Chi-restraints excluded: chain F residue 90 HIS Chi-restraints excluded: chain F residue 244 THR Chi-restraints excluded: chain F residue 257 THR Chi-restraints excluded: chain F residue 282 ASP Chi-restraints excluded: chain F residue 300 THR Chi-restraints excluded: chain G residue 21 GLU Chi-restraints excluded: chain G residue 66 THR Chi-restraints excluded: chain G residue 68 GLU Chi-restraints excluded: chain G residue 78 THR Chi-restraints excluded: chain G residue 88 GLU Chi-restraints excluded: chain G residue 90 HIS Chi-restraints excluded: chain G residue 132 ASP Chi-restraints excluded: chain G residue 257 THR Chi-restraints excluded: chain G residue 282 ASP Chi-restraints excluded: chain G residue 300 THR Chi-restraints excluded: chain H residue 21 GLU Chi-restraints excluded: chain H residue 66 THR Chi-restraints excluded: chain H residue 68 GLU Chi-restraints excluded: chain H residue 78 THR Chi-restraints excluded: chain H residue 88 GLU Chi-restraints excluded: chain H residue 90 HIS Chi-restraints excluded: chain H residue 257 THR Chi-restraints excluded: chain H residue 282 ASP Chi-restraints excluded: chain H residue 300 THR Chi-restraints excluded: chain I residue 21 GLU Chi-restraints excluded: chain I residue 66 THR Chi-restraints excluded: chain I residue 68 GLU Chi-restraints excluded: chain I residue 78 THR Chi-restraints excluded: chain I residue 88 GLU Chi-restraints excluded: chain I residue 90 HIS Chi-restraints excluded: chain I residue 221 LEU Chi-restraints excluded: chain I residue 244 THR Chi-restraints excluded: chain I residue 257 THR Chi-restraints excluded: chain I residue 282 ASP Chi-restraints excluded: chain I residue 300 THR Chi-restraints excluded: chain J residue 21 GLU Chi-restraints excluded: chain J residue 66 THR Chi-restraints excluded: chain J residue 68 GLU Chi-restraints excluded: chain J residue 78 THR Chi-restraints excluded: chain J residue 88 GLU Chi-restraints excluded: chain J residue 90 HIS Chi-restraints excluded: chain J residue 221 LEU Chi-restraints excluded: chain J residue 244 THR Chi-restraints excluded: chain J residue 257 THR Chi-restraints excluded: chain J residue 282 ASP Chi-restraints excluded: chain J residue 300 THR Chi-restraints excluded: chain K residue 21 GLU Chi-restraints excluded: chain K residue 66 THR Chi-restraints excluded: chain K residue 68 GLU Chi-restraints excluded: chain K residue 78 THR Chi-restraints excluded: chain K residue 88 GLU Chi-restraints excluded: chain K residue 90 HIS Chi-restraints excluded: chain K residue 221 LEU Chi-restraints excluded: chain K residue 244 THR Chi-restraints excluded: chain K residue 257 THR Chi-restraints excluded: chain K residue 282 ASP Chi-restraints excluded: chain K residue 300 THR Chi-restraints excluded: chain L residue 21 GLU Chi-restraints excluded: chain L residue 66 THR Chi-restraints excluded: chain L residue 68 GLU Chi-restraints excluded: chain L residue 78 THR Chi-restraints excluded: chain L residue 88 GLU Chi-restraints excluded: chain L residue 90 HIS Chi-restraints excluded: chain L residue 257 THR Chi-restraints excluded: chain L residue 282 ASP Chi-restraints excluded: chain L residue 300 THR Chi-restraints excluded: chain M residue 21 GLU Chi-restraints excluded: chain M residue 66 THR Chi-restraints excluded: chain M residue 68 GLU Chi-restraints excluded: chain M residue 78 THR Chi-restraints excluded: chain M residue 88 GLU Chi-restraints excluded: chain M residue 90 HIS Chi-restraints excluded: chain M residue 132 ASP Chi-restraints excluded: chain M residue 244 THR Chi-restraints excluded: chain M residue 257 THR Chi-restraints excluded: chain M residue 282 ASP Chi-restraints excluded: chain M residue 300 THR Chi-restraints excluded: chain N residue 21 GLU Chi-restraints excluded: chain N residue 66 THR Chi-restraints excluded: chain N residue 68 GLU Chi-restraints excluded: chain N residue 78 THR Chi-restraints excluded: chain N residue 88 GLU Chi-restraints excluded: chain N residue 90 HIS Chi-restraints excluded: chain N residue 132 ASP Chi-restraints excluded: chain N residue 257 THR Chi-restraints excluded: chain N residue 282 ASP Chi-restraints excluded: chain N residue 300 THR Chi-restraints excluded: chain O residue 21 GLU Chi-restraints excluded: chain O residue 66 THR Chi-restraints excluded: chain O residue 68 GLU Chi-restraints excluded: chain O residue 78 THR Chi-restraints excluded: chain O residue 88 GLU Chi-restraints excluded: chain O residue 90 HIS Chi-restraints excluded: chain O residue 132 ASP Chi-restraints excluded: chain O residue 244 THR Chi-restraints excluded: chain O residue 257 THR Chi-restraints excluded: chain O residue 282 ASP Chi-restraints excluded: chain O residue 300 THR Chi-restraints excluded: chain P residue 21 GLU Chi-restraints excluded: chain P residue 66 THR Chi-restraints excluded: chain P residue 68 GLU Chi-restraints excluded: chain P residue 78 THR Chi-restraints excluded: chain P residue 88 GLU Chi-restraints excluded: chain P residue 90 HIS Chi-restraints excluded: chain P residue 244 THR Chi-restraints excluded: chain P residue 257 THR Chi-restraints excluded: chain P residue 282 ASP Chi-restraints excluded: chain P residue 300 THR Chi-restraints excluded: chain Q residue 21 GLU Chi-restraints excluded: chain Q residue 66 THR Chi-restraints excluded: chain Q residue 68 GLU Chi-restraints excluded: chain Q residue 78 THR Chi-restraints excluded: chain Q residue 88 GLU Chi-restraints excluded: chain Q residue 90 HIS Chi-restraints excluded: chain Q residue 132 ASP Chi-restraints excluded: chain Q residue 244 THR Chi-restraints excluded: chain Q residue 257 THR Chi-restraints excluded: chain Q residue 282 ASP Chi-restraints excluded: chain Q residue 300 THR Chi-restraints excluded: chain R residue 21 GLU Chi-restraints excluded: chain R residue 66 THR Chi-restraints excluded: chain R residue 68 GLU Chi-restraints excluded: chain R residue 78 THR Chi-restraints excluded: chain R residue 88 GLU Chi-restraints excluded: chain R residue 90 HIS Chi-restraints excluded: chain R residue 132 ASP Chi-restraints excluded: chain R residue 244 THR Chi-restraints excluded: chain R residue 257 THR Chi-restraints excluded: chain R residue 282 ASP Chi-restraints excluded: chain R residue 300 THR Chi-restraints excluded: chain S residue 21 GLU Chi-restraints excluded: chain S residue 66 THR Chi-restraints excluded: chain S residue 68 GLU Chi-restraints excluded: chain S residue 78 THR Chi-restraints excluded: chain S residue 88 GLU Chi-restraints excluded: chain S residue 90 HIS Chi-restraints excluded: chain S residue 257 THR Chi-restraints excluded: chain S residue 282 ASP Chi-restraints excluded: chain S residue 300 THR Chi-restraints excluded: chain T residue 21 GLU Chi-restraints excluded: chain T residue 66 THR Chi-restraints excluded: chain T residue 68 GLU Chi-restraints excluded: chain T residue 78 THR Chi-restraints excluded: chain T residue 88 GLU Chi-restraints excluded: chain T residue 90 HIS Chi-restraints excluded: chain T residue 132 ASP Chi-restraints excluded: chain T residue 244 THR Chi-restraints excluded: chain T residue 257 THR Chi-restraints excluded: chain T residue 282 ASP Chi-restraints excluded: chain T residue 300 THR Chi-restraints excluded: chain U residue 21 GLU Chi-restraints excluded: chain U residue 66 THR Chi-restraints excluded: chain U residue 68 GLU Chi-restraints excluded: chain U residue 78 THR Chi-restraints excluded: chain U residue 88 GLU Chi-restraints excluded: chain U residue 90 HIS Chi-restraints excluded: chain U residue 244 THR Chi-restraints excluded: chain U residue 257 THR Chi-restraints excluded: chain U residue 282 ASP Chi-restraints excluded: chain U residue 300 THR Chi-restraints excluded: chain V residue 21 GLU Chi-restraints excluded: chain V residue 66 THR Chi-restraints excluded: chain V residue 68 GLU Chi-restraints excluded: chain V residue 78 THR Chi-restraints excluded: chain V residue 88 GLU Chi-restraints excluded: chain V residue 90 HIS Chi-restraints excluded: chain V residue 132 ASP Chi-restraints excluded: chain V residue 257 THR Chi-restraints excluded: chain V residue 282 ASP Chi-restraints excluded: chain V residue 300 THR Chi-restraints excluded: chain W residue 21 GLU Chi-restraints excluded: chain W residue 66 THR Chi-restraints excluded: chain W residue 68 GLU Chi-restraints excluded: chain W residue 78 THR Chi-restraints excluded: chain W residue 88 GLU Chi-restraints excluded: chain W residue 90 HIS Chi-restraints excluded: chain W residue 132 ASP Chi-restraints excluded: chain W residue 244 THR Chi-restraints excluded: chain W residue 257 THR Chi-restraints excluded: chain W residue 282 ASP Chi-restraints excluded: chain W residue 300 THR Chi-restraints excluded: chain X residue 21 GLU Chi-restraints excluded: chain X residue 66 THR Chi-restraints excluded: chain X residue 68 GLU Chi-restraints excluded: chain X residue 78 THR Chi-restraints excluded: chain X residue 88 GLU Chi-restraints excluded: chain X residue 90 HIS Chi-restraints excluded: chain X residue 257 THR Chi-restraints excluded: chain X residue 282 ASP Chi-restraints excluded: chain X residue 300 THR Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 720 random chunks: chunk 363 optimal weight: 0.0030 chunk 202 optimal weight: 10.0000 chunk 544 optimal weight: 2.9990 chunk 445 optimal weight: 0.7980 chunk 180 optimal weight: 10.0000 chunk 655 optimal weight: 0.9990 chunk 707 optimal weight: 4.9990 chunk 583 optimal weight: 10.0000 chunk 649 optimal weight: 0.9990 chunk 223 optimal weight: 9.9990 chunk 525 optimal weight: 8.9990 overall best weight: 1.1596 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 48 GLN A 92 GLN A 123 ASN A 154 GLN A 223 ASN B 92 GLN B 123 ASN B 154 GLN B 223 ASN C 48 GLN C 92 GLN C 123 ASN C 154 GLN C 223 ASN D 48 GLN D 92 GLN D 123 ASN E 48 GLN E 92 GLN E 123 ASN E 154 GLN E 223 ASN F 48 GLN F 92 GLN F 123 ASN F 223 ASN G 48 GLN G 92 GLN G 123 ASN G 223 ASN H 48 GLN H 92 GLN H 123 ASN H 223 ASN I 48 GLN I 92 GLN I 123 ASN I 223 ASN J 92 GLN J 123 ASN J 223 ASN K 48 GLN K 92 GLN K 123 ASN K 223 ASN L 48 GLN L 92 GLN L 123 ASN M 48 GLN M 92 GLN M 123 ASN M 223 ASN N 48 GLN N 92 GLN N 123 ASN N 223 ASN O 48 GLN O 92 GLN O 123 ASN O 223 ASN P 48 GLN P 92 GLN P 123 ASN P 223 ASN Q 48 GLN Q 92 GLN Q 123 ASN Q 154 GLN Q 223 ASN R 48 GLN R 92 GLN R 123 ASN R 154 GLN R 223 ASN S 48 GLN S 92 GLN S 123 ASN S 154 GLN S 223 ASN T 48 GLN T 92 GLN T 123 ASN T 223 ASN U 48 GLN U 92 GLN U 123 ASN U 223 ASN V 48 GLN V 92 GLN V 123 ASN V 223 ASN W 48 GLN W 92 GLN W 123 ASN W 223 ASN X 48 GLN X 92 GLN X 123 ASN X 223 ASN X 243 ASN Total number of N/Q/H flips: 100 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7980 moved from start: 0.1572 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.035 61344 Z= 0.164 Angle : 0.534 10.391 83208 Z= 0.285 Chirality : 0.045 0.195 8736 Planarity : 0.005 0.038 10680 Dihedral : 8.800 68.880 8304 Min Nonbonded Distance : 2.005 Molprobity Statistics. All-atom Clashscore : 5.80 Ramachandran Plot: Outliers : 0.01 % Allowed : 2.65 % Favored : 97.34 % Rotamer: Outliers : 4.03 % Allowed : 17.15 % Favored : 78.82 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 9.52 % 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: -1.54 (0.09), residues: 7248 helix: -1.18 (0.09), residues: 2424 sheet: 0.48 (0.11), residues: 1872 loop : -1.81 (0.10), residues: 2952 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.001 TRP J 83 HIS 0.005 0.001 HIS G 251 PHE 0.011 0.002 PHE N 163 TYR 0.015 0.001 TYR L 117 ARG 0.001 0.000 ARG L 57 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 14496 Ramachandran restraints generated. 7248 Oldfield, 0 Emsley, 7248 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 14496 Ramachandran restraints generated. 7248 Oldfield, 0 Emsley, 7248 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1330 residues out of total 6240 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 259 poor density : 1071 time to evaluate : 5.957 Fit side-chains REVERT: A 65 MET cc_start: 0.8368 (mtm) cc_final: 0.7695 (mtp) REVERT: A 88 GLU cc_start: 0.8063 (OUTLIER) cc_final: 0.7226 (mp0) REVERT: A 108 MET cc_start: 0.8265 (mtm) cc_final: 0.7836 (ttm) REVERT: A 220 VAL cc_start: 0.9358 (t) cc_final: 0.9100 (t) REVERT: B 65 MET cc_start: 0.8358 (mtm) cc_final: 0.7685 (mtp) REVERT: B 88 GLU cc_start: 0.8060 (OUTLIER) cc_final: 0.7224 (mp0) REVERT: B 108 MET cc_start: 0.8260 (mtm) cc_final: 0.7832 (ttm) REVERT: B 220 VAL cc_start: 0.9361 (t) cc_final: 0.9103 (t) REVERT: C 65 MET cc_start: 0.8361 (mtm) cc_final: 0.7689 (mtp) REVERT: C 88 GLU cc_start: 0.8053 (OUTLIER) cc_final: 0.7217 (mp0) REVERT: C 108 MET cc_start: 0.8264 (mtm) cc_final: 0.7830 (ttm) REVERT: C 220 VAL cc_start: 0.9361 (t) cc_final: 0.9103 (t) REVERT: D 65 MET cc_start: 0.8339 (mtm) cc_final: 0.7634 (mtp) REVERT: D 88 GLU cc_start: 0.8059 (OUTLIER) cc_final: 0.7248 (mp0) REVERT: D 108 MET cc_start: 0.8243 (mtm) cc_final: 0.7796 (ttm) REVERT: E 65 MET cc_start: 0.8337 (mtm) cc_final: 0.7629 (mtp) REVERT: E 88 GLU cc_start: 0.8066 (OUTLIER) cc_final: 0.7251 (mp0) REVERT: E 108 MET cc_start: 0.8260 (mtm) cc_final: 0.7835 (ttm) REVERT: F 65 MET cc_start: 0.8230 (mtm) cc_final: 0.7609 (mtp) REVERT: F 88 GLU cc_start: 0.8058 (OUTLIER) cc_final: 0.7223 (mp0) REVERT: F 108 MET cc_start: 0.8259 (mtm) cc_final: 0.7819 (ttm) REVERT: F 220 VAL cc_start: 0.9361 (t) cc_final: 0.9104 (t) REVERT: G 88 GLU cc_start: 0.8052 (OUTLIER) cc_final: 0.7219 (mp0) REVERT: G 108 MET cc_start: 0.8265 (mtm) cc_final: 0.7822 (ttm) REVERT: H 65 MET cc_start: 0.8367 (mtm) cc_final: 0.7698 (mtp) REVERT: H 88 GLU cc_start: 0.8052 (OUTLIER) cc_final: 0.7223 (mp0) REVERT: H 108 MET cc_start: 0.8265 (mtm) cc_final: 0.7834 (ttm) REVERT: I 65 MET cc_start: 0.8204 (mtm) cc_final: 0.7539 (mtp) REVERT: I 88 GLU cc_start: 0.8074 (OUTLIER) cc_final: 0.7246 (mp0) REVERT: I 108 MET cc_start: 0.8235 (mtm) cc_final: 0.7787 (ttm) REVERT: I 220 VAL cc_start: 0.9385 (t) cc_final: 0.9141 (t) REVERT: J 65 MET cc_start: 0.8205 (mtm) cc_final: 0.7538 (mtp) REVERT: J 88 GLU cc_start: 0.8070 (OUTLIER) cc_final: 0.7243 (mp0) REVERT: J 108 MET cc_start: 0.8239 (mtm) cc_final: 0.7790 (ttm) REVERT: J 220 VAL cc_start: 0.9385 (t) cc_final: 0.9142 (t) REVERT: K 65 MET cc_start: 0.8203 (mtm) cc_final: 0.7538 (mtp) REVERT: K 88 GLU cc_start: 0.8073 (OUTLIER) cc_final: 0.7247 (mp0) REVERT: K 108 MET cc_start: 0.8239 (mtm) cc_final: 0.7789 (ttm) REVERT: K 220 VAL cc_start: 0.9365 (t) cc_final: 0.9122 (t) REVERT: K 247 GLN cc_start: 0.7090 (mt0) cc_final: 0.6885 (mt0) REVERT: L 88 GLU cc_start: 0.8073 (OUTLIER) cc_final: 0.7234 (mp0) REVERT: L 108 MET cc_start: 0.8233 (mtm) cc_final: 0.7793 (ttm) REVERT: L 220 VAL cc_start: 0.9366 (t) cc_final: 0.9116 (t) REVERT: M 88 GLU cc_start: 0.8057 (OUTLIER) cc_final: 0.7221 (mp0) REVERT: M 108 MET cc_start: 0.8259 (mtm) cc_final: 0.7819 (ttm) REVERT: N 88 GLU cc_start: 0.8053 (OUTLIER) cc_final: 0.7218 (mp0) REVERT: N 108 MET cc_start: 0.8266 (mtm) cc_final: 0.7831 (ttm) REVERT: O 65 MET cc_start: 0.8343 (mtm) cc_final: 0.7637 (mtp) REVERT: O 88 GLU cc_start: 0.8062 (OUTLIER) cc_final: 0.7250 (mp0) REVERT: O 108 MET cc_start: 0.8237 (mtm) cc_final: 0.7796 (ttm) REVERT: O 247 GLN cc_start: 0.7077 (mt0) cc_final: 0.6841 (mt0) REVERT: P 65 MET cc_start: 0.8238 (mtm) cc_final: 0.7619 (mtp) REVERT: P 88 GLU cc_start: 0.8060 (OUTLIER) cc_final: 0.7223 (mp0) REVERT: P 108 MET cc_start: 0.8259 (mtm) cc_final: 0.7827 (ttm) REVERT: P 220 VAL cc_start: 0.9364 (t) cc_final: 0.9107 (t) REVERT: Q 65 MET cc_start: 0.8366 (mtm) cc_final: 0.7699 (mtp) REVERT: Q 88 GLU cc_start: 0.8054 (OUTLIER) cc_final: 0.7222 (mp0) REVERT: Q 108 MET cc_start: 0.8268 (mtm) cc_final: 0.7833 (ttm) REVERT: Q 247 GLN cc_start: 0.7078 (mt0) cc_final: 0.6847 (mt0) REVERT: R 65 MET cc_start: 0.8345 (mtm) cc_final: 0.7644 (mtp) REVERT: R 88 GLU cc_start: 0.8062 (OUTLIER) cc_final: 0.7250 (mp0) REVERT: R 108 MET cc_start: 0.8234 (mtm) cc_final: 0.7793 (ttm) REVERT: S 88 GLU cc_start: 0.8056 (OUTLIER) cc_final: 0.7223 (mp0) REVERT: S 108 MET cc_start: 0.8256 (mtm) cc_final: 0.7828 (ttm) REVERT: S 220 VAL cc_start: 0.9363 (t) cc_final: 0.9109 (t) REVERT: T 88 GLU cc_start: 0.8052 (OUTLIER) cc_final: 0.7218 (mp0) REVERT: T 108 MET cc_start: 0.8263 (mtm) cc_final: 0.7821 (ttm) REVERT: T 247 GLN cc_start: 0.7069 (mt0) cc_final: 0.6864 (mt0) REVERT: U 65 MET cc_start: 0.8228 (mtm) cc_final: 0.7610 (mtp) REVERT: U 88 GLU cc_start: 0.8057 (OUTLIER) cc_final: 0.7225 (mp0) REVERT: U 108 MET cc_start: 0.8258 (mtm) cc_final: 0.7825 (ttm) REVERT: U 220 VAL cc_start: 0.9360 (t) cc_final: 0.9110 (t) REVERT: V 88 GLU cc_start: 0.8059 (OUTLIER) cc_final: 0.7221 (mp0) REVERT: V 108 MET cc_start: 0.8260 (mtm) cc_final: 0.7815 (ttm) REVERT: W 65 MET cc_start: 0.8364 (mtm) cc_final: 0.7691 (mtp) REVERT: W 88 GLU cc_start: 0.8052 (OUTLIER) cc_final: 0.7219 (mp0) REVERT: W 108 MET cc_start: 0.8266 (mtm) cc_final: 0.7828 (ttm) REVERT: X 65 MET cc_start: 0.8340 (mtm) cc_final: 0.7634 (mtp) REVERT: X 88 GLU cc_start: 0.8059 (OUTLIER) cc_final: 0.7250 (mp0) REVERT: X 108 MET cc_start: 0.8264 (mtm) cc_final: 0.7837 (ttm) outliers start: 259 outliers final: 144 residues processed: 1232 average time/residue: 1.3968 time to fit residues: 2207.7191 Evaluate side-chains 1195 residues out of total 6240 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 168 poor density : 1027 time to evaluate : 5.216 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 26 VAL Chi-restraints excluded: chain A residue 68 GLU Chi-restraints excluded: chain A residue 71 THR Chi-restraints excluded: chain A residue 78 THR Chi-restraints excluded: chain A residue 88 GLU Chi-restraints excluded: chain A residue 90 HIS Chi-restraints excluded: chain A residue 257 THR Chi-restraints excluded: chain B residue 26 VAL Chi-restraints excluded: chain B residue 68 GLU Chi-restraints excluded: chain B residue 71 THR Chi-restraints excluded: chain B residue 78 THR Chi-restraints excluded: chain B residue 88 GLU Chi-restraints excluded: chain B residue 90 HIS Chi-restraints excluded: chain B residue 257 THR Chi-restraints excluded: chain C residue 26 VAL Chi-restraints excluded: chain C residue 68 GLU Chi-restraints excluded: chain C residue 71 THR Chi-restraints excluded: chain C residue 78 THR Chi-restraints excluded: chain C residue 88 GLU Chi-restraints excluded: chain C residue 90 HIS Chi-restraints excluded: chain C residue 257 THR Chi-restraints excluded: chain D residue 68 GLU Chi-restraints excluded: chain D residue 71 THR Chi-restraints excluded: chain D residue 78 THR Chi-restraints excluded: chain D residue 88 GLU Chi-restraints excluded: chain D residue 90 HIS Chi-restraints excluded: chain D residue 257 THR Chi-restraints excluded: chain E residue 26 VAL Chi-restraints excluded: chain E residue 68 GLU Chi-restraints excluded: chain E residue 71 THR Chi-restraints excluded: chain E residue 78 THR Chi-restraints excluded: chain E residue 88 GLU Chi-restraints excluded: chain E residue 90 HIS Chi-restraints excluded: chain E residue 244 THR Chi-restraints excluded: chain E residue 257 THR Chi-restraints excluded: chain F residue 26 VAL Chi-restraints excluded: chain F residue 68 GLU Chi-restraints excluded: chain F residue 71 THR Chi-restraints excluded: chain F residue 78 THR Chi-restraints excluded: chain F residue 88 GLU Chi-restraints excluded: chain F residue 90 HIS Chi-restraints excluded: chain F residue 244 THR Chi-restraints excluded: chain F residue 257 THR Chi-restraints excluded: chain G residue 68 GLU Chi-restraints excluded: chain G residue 71 THR Chi-restraints excluded: chain G residue 78 THR Chi-restraints excluded: chain G residue 88 GLU Chi-restraints excluded: chain G residue 90 HIS Chi-restraints excluded: chain G residue 257 THR Chi-restraints excluded: chain H residue 26 VAL Chi-restraints excluded: chain H residue 68 GLU Chi-restraints excluded: chain H residue 71 THR Chi-restraints excluded: chain H residue 78 THR Chi-restraints excluded: chain H residue 88 GLU Chi-restraints excluded: chain H residue 90 HIS Chi-restraints excluded: chain H residue 257 THR Chi-restraints excluded: chain I residue 26 VAL Chi-restraints excluded: chain I residue 68 GLU Chi-restraints excluded: chain I residue 71 THR Chi-restraints excluded: chain I residue 78 THR Chi-restraints excluded: chain I residue 88 GLU Chi-restraints excluded: chain I residue 90 HIS Chi-restraints excluded: chain I residue 257 THR Chi-restraints excluded: chain J residue 26 VAL Chi-restraints excluded: chain J residue 68 GLU Chi-restraints excluded: chain J residue 71 THR Chi-restraints excluded: chain J residue 78 THR Chi-restraints excluded: chain J residue 88 GLU Chi-restraints excluded: chain J residue 90 HIS Chi-restraints excluded: chain J residue 257 THR Chi-restraints excluded: chain K residue 26 VAL Chi-restraints excluded: chain K residue 68 GLU Chi-restraints excluded: chain K residue 71 THR Chi-restraints excluded: chain K residue 78 THR Chi-restraints excluded: chain K residue 88 GLU Chi-restraints excluded: chain K residue 90 HIS Chi-restraints excluded: chain K residue 257 THR Chi-restraints excluded: chain L residue 26 VAL Chi-restraints excluded: chain L residue 68 GLU Chi-restraints excluded: chain L residue 71 THR Chi-restraints excluded: chain L residue 78 THR Chi-restraints excluded: chain L residue 88 GLU Chi-restraints excluded: chain L residue 90 HIS Chi-restraints excluded: chain L residue 257 THR Chi-restraints excluded: chain M residue 68 GLU Chi-restraints excluded: chain M residue 71 THR Chi-restraints excluded: chain M residue 78 THR Chi-restraints excluded: chain M residue 88 GLU Chi-restraints excluded: chain M residue 90 HIS Chi-restraints excluded: chain M residue 257 THR Chi-restraints excluded: chain N residue 26 VAL Chi-restraints excluded: chain N residue 68 GLU Chi-restraints excluded: chain N residue 71 THR Chi-restraints excluded: chain N residue 78 THR Chi-restraints excluded: chain N residue 88 GLU Chi-restraints excluded: chain N residue 90 HIS Chi-restraints excluded: chain N residue 257 THR Chi-restraints excluded: chain O residue 26 VAL Chi-restraints excluded: chain O residue 68 GLU Chi-restraints excluded: chain O residue 71 THR Chi-restraints excluded: chain O residue 78 THR Chi-restraints excluded: chain O residue 88 GLU Chi-restraints excluded: chain O residue 90 HIS Chi-restraints excluded: chain O residue 257 THR Chi-restraints excluded: chain P residue 26 VAL Chi-restraints excluded: chain P residue 68 GLU Chi-restraints excluded: chain P residue 71 THR Chi-restraints excluded: chain P residue 78 THR Chi-restraints excluded: chain P residue 88 GLU Chi-restraints excluded: chain P residue 90 HIS Chi-restraints excluded: chain P residue 244 THR Chi-restraints excluded: chain P residue 257 THR Chi-restraints excluded: chain Q residue 26 VAL Chi-restraints excluded: chain Q residue 68 GLU Chi-restraints excluded: chain Q residue 71 THR Chi-restraints excluded: chain Q residue 78 THR Chi-restraints excluded: chain Q residue 88 GLU Chi-restraints excluded: chain Q residue 90 HIS Chi-restraints excluded: chain Q residue 257 THR Chi-restraints excluded: chain R residue 26 VAL Chi-restraints excluded: chain R residue 68 GLU Chi-restraints excluded: chain R residue 71 THR Chi-restraints excluded: chain R residue 78 THR Chi-restraints excluded: chain R residue 88 GLU Chi-restraints excluded: chain R residue 90 HIS Chi-restraints excluded: chain R residue 257 THR Chi-restraints excluded: chain S residue 26 VAL Chi-restraints excluded: chain S residue 68 GLU Chi-restraints excluded: chain S residue 71 THR Chi-restraints excluded: chain S residue 78 THR Chi-restraints excluded: chain S residue 88 GLU Chi-restraints excluded: chain S residue 90 HIS Chi-restraints excluded: chain S residue 257 THR Chi-restraints excluded: chain T residue 26 VAL Chi-restraints excluded: chain T residue 68 GLU Chi-restraints excluded: chain T residue 71 THR Chi-restraints excluded: chain T residue 78 THR Chi-restraints excluded: chain T residue 88 GLU Chi-restraints excluded: chain T residue 90 HIS Chi-restraints excluded: chain T residue 257 THR Chi-restraints excluded: chain U residue 26 VAL Chi-restraints excluded: chain U residue 68 GLU Chi-restraints excluded: chain U residue 71 THR Chi-restraints excluded: chain U residue 78 THR Chi-restraints excluded: chain U residue 88 GLU Chi-restraints excluded: chain U residue 90 HIS Chi-restraints excluded: chain U residue 257 THR Chi-restraints excluded: chain V residue 26 VAL Chi-restraints excluded: chain V residue 68 GLU Chi-restraints excluded: chain V residue 71 THR Chi-restraints excluded: chain V residue 78 THR Chi-restraints excluded: chain V residue 88 GLU Chi-restraints excluded: chain V residue 90 HIS Chi-restraints excluded: chain V residue 257 THR Chi-restraints excluded: chain W residue 26 VAL Chi-restraints excluded: chain W residue 68 GLU Chi-restraints excluded: chain W residue 71 THR Chi-restraints excluded: chain W residue 78 THR Chi-restraints excluded: chain W residue 88 GLU Chi-restraints excluded: chain W residue 90 HIS Chi-restraints excluded: chain W residue 257 THR Chi-restraints excluded: chain X residue 26 VAL Chi-restraints excluded: chain X residue 68 GLU Chi-restraints excluded: chain X residue 71 THR Chi-restraints excluded: chain X residue 78 THR Chi-restraints excluded: chain X residue 88 GLU Chi-restraints excluded: chain X residue 90 HIS Chi-restraints excluded: chain X residue 257 THR Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 720 random chunks: chunk 647 optimal weight: 4.9990 chunk 492 optimal weight: 7.9990 chunk 339 optimal weight: 6.9990 chunk 72 optimal weight: 8.9990 chunk 312 optimal weight: 9.9990 chunk 439 optimal weight: 2.9990 chunk 657 optimal weight: 10.0000 chunk 695 optimal weight: 6.9990 chunk 343 optimal weight: 10.0000 chunk 623 optimal weight: 0.0050 chunk 187 optimal weight: 3.9990 overall best weight: 3.8002 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 92 GLN A 123 ASN A 154 GLN A 247 GLN B 92 GLN B 123 ASN B 154 GLN ** B 247 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 92 GLN C 123 ASN C 154 GLN C 247 GLN D 92 GLN D 123 ASN ** D 247 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 92 GLN E 123 ASN E 154 GLN ** E 247 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 92 GLN F 123 ASN ** F 247 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 92 GLN G 123 ASN G 243 ASN H 123 ASN H 154 GLN H 243 ASN I 92 GLN I 123 ASN J 92 GLN J 123 ASN ** J 247 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 92 GLN K 123 ASN L 92 GLN L 123 ASN ** L 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 92 GLN M 123 ASN N 92 GLN N 123 ASN O 92 GLN O 123 ASN P 92 GLN P 123 ASN Q 92 GLN Q 123 ASN Q 154 GLN R 92 GLN R 123 ASN R 154 GLN R 243 ASN S 92 GLN S 123 ASN S 154 GLN T 92 GLN T 123 ASN T 243 ASN U 92 GLN U 123 ASN V 92 GLN V 123 ASN W 92 GLN W 123 ASN W 243 ASN X 92 GLN X 123 ASN X 243 ASN Total number of N/Q/H flips: 63 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8044 moved from start: 0.1339 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.040 61344 Z= 0.365 Angle : 0.650 10.802 83208 Z= 0.349 Chirality : 0.049 0.209 8736 Planarity : 0.005 0.036 10680 Dihedral : 8.880 69.975 8232 Min Nonbonded Distance : 1.923 Molprobity Statistics. All-atom Clashscore : 7.04 Ramachandran Plot: Outliers : 0.01 % Allowed : 3.67 % Favored : 96.32 % Rotamer: Outliers : 6.62 % Allowed : 15.36 % Favored : 78.02 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 9.52 % 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: -1.57 (0.09), residues: 7248 helix: -1.15 (0.09), residues: 2424 sheet: 0.41 (0.11), residues: 1896 loop : -1.85 (0.10), residues: 2928 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.002 TRP N 83 HIS 0.008 0.002 HIS G 251 PHE 0.017 0.003 PHE G 163 TYR 0.014 0.002 TYR L 117 ARG 0.002 0.000 ARG D 57 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 14496 Ramachandran restraints generated. 7248 Oldfield, 0 Emsley, 7248 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 14496 Ramachandran restraints generated. 7248 Oldfield, 0 Emsley, 7248 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1414 residues out of total 6240 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 426 poor density : 988 time to evaluate : 5.322 Fit side-chains REVERT: A 51 ILE cc_start: 0.9402 (OUTLIER) cc_final: 0.9166 (mt) REVERT: A 88 GLU cc_start: 0.8102 (OUTLIER) cc_final: 0.7350 (mp0) REVERT: A 108 MET cc_start: 0.8294 (mtm) cc_final: 0.7841 (ttm) REVERT: B 51 ILE cc_start: 0.9405 (OUTLIER) cc_final: 0.9166 (mt) REVERT: B 88 GLU cc_start: 0.8141 (OUTLIER) cc_final: 0.7387 (mp0) REVERT: B 108 MET cc_start: 0.8289 (mtm) cc_final: 0.7835 (ttm) REVERT: C 51 ILE cc_start: 0.9405 (OUTLIER) cc_final: 0.9166 (mt) REVERT: C 88 GLU cc_start: 0.8136 (OUTLIER) cc_final: 0.7381 (mp0) REVERT: C 108 MET cc_start: 0.8288 (mtm) cc_final: 0.7828 (ttm) REVERT: D 51 ILE cc_start: 0.9403 (OUTLIER) cc_final: 0.9168 (mt) REVERT: D 88 GLU cc_start: 0.8111 (OUTLIER) cc_final: 0.7328 (mp0) REVERT: D 108 MET cc_start: 0.8257 (mtm) cc_final: 0.7795 (ttm) REVERT: E 51 ILE cc_start: 0.9403 (OUTLIER) cc_final: 0.9165 (mt) REVERT: E 88 GLU cc_start: 0.8141 (OUTLIER) cc_final: 0.7362 (mp0) REVERT: E 108 MET cc_start: 0.8276 (mtm) cc_final: 0.7804 (ttm) REVERT: F 51 ILE cc_start: 0.9400 (OUTLIER) cc_final: 0.9161 (mt) REVERT: F 88 GLU cc_start: 0.8120 (OUTLIER) cc_final: 0.7360 (mp0) REVERT: F 108 MET cc_start: 0.8258 (mtm) cc_final: 0.7763 (ttm) REVERT: G 51 ILE cc_start: 0.9404 (OUTLIER) cc_final: 0.9167 (mt) REVERT: G 88 GLU cc_start: 0.8116 (OUTLIER) cc_final: 0.7331 (mp0) REVERT: G 108 MET cc_start: 0.8260 (mtm) cc_final: 0.7792 (ttm) REVERT: H 51 ILE cc_start: 0.9403 (OUTLIER) cc_final: 0.9165 (mt) REVERT: H 88 GLU cc_start: 0.8114 (OUTLIER) cc_final: 0.7331 (mp0) REVERT: H 108 MET cc_start: 0.8295 (mtm) cc_final: 0.7838 (ttm) REVERT: I 51 ILE cc_start: 0.9413 (OUTLIER) cc_final: 0.9175 (mt) REVERT: I 88 GLU cc_start: 0.8119 (OUTLIER) cc_final: 0.7405 (mp0) REVERT: I 108 MET cc_start: 0.8252 (mtm) cc_final: 0.7792 (ttm) REVERT: I 220 VAL cc_start: 0.9381 (t) cc_final: 0.9147 (t) REVERT: J 51 ILE cc_start: 0.9411 (OUTLIER) cc_final: 0.9175 (mt) REVERT: J 88 GLU cc_start: 0.8114 (OUTLIER) cc_final: 0.7399 (mp0) REVERT: J 108 MET cc_start: 0.8257 (mtm) cc_final: 0.7794 (ttm) REVERT: J 220 VAL cc_start: 0.9382 (t) cc_final: 0.9148 (t) REVERT: K 51 ILE cc_start: 0.9410 (OUTLIER) cc_final: 0.9172 (mt) REVERT: K 88 GLU cc_start: 0.8119 (OUTLIER) cc_final: 0.7403 (mp0) REVERT: K 108 MET cc_start: 0.8259 (mtm) cc_final: 0.7795 (ttm) REVERT: K 220 VAL cc_start: 0.9393 (t) cc_final: 0.9160 (t) REVERT: K 247 GLN cc_start: 0.7240 (mt0) cc_final: 0.6990 (mt0) REVERT: L 51 ILE cc_start: 0.9414 (OUTLIER) cc_final: 0.9175 (mt) REVERT: L 88 GLU cc_start: 0.8108 (OUTLIER) cc_final: 0.7385 (mp0) REVERT: L 108 MET cc_start: 0.8259 (mtm) cc_final: 0.7803 (ttm) REVERT: M 51 ILE cc_start: 0.9402 (OUTLIER) cc_final: 0.9163 (mt) REVERT: M 88 GLU cc_start: 0.8118 (OUTLIER) cc_final: 0.7335 (mp0) REVERT: M 108 MET cc_start: 0.8257 (mtm) cc_final: 0.7791 (ttm) REVERT: M 247 GLN cc_start: 0.7208 (mt0) cc_final: 0.6943 (mt0) REVERT: N 51 ILE cc_start: 0.9401 (OUTLIER) cc_final: 0.9164 (mt) REVERT: N 88 GLU cc_start: 0.8117 (OUTLIER) cc_final: 0.7329 (mp0) REVERT: N 108 MET cc_start: 0.8296 (mtm) cc_final: 0.7834 (ttm) REVERT: O 51 ILE cc_start: 0.9400 (OUTLIER) cc_final: 0.9164 (mt) REVERT: O 88 GLU cc_start: 0.8141 (OUTLIER) cc_final: 0.7362 (mp0) REVERT: O 108 MET cc_start: 0.8269 (mtm) cc_final: 0.7803 (ttm) REVERT: O 247 GLN cc_start: 0.7236 (mt0) cc_final: 0.6994 (mt0) REVERT: P 51 ILE cc_start: 0.9400 (OUTLIER) cc_final: 0.9165 (mt) REVERT: P 88 GLU cc_start: 0.8120 (OUTLIER) cc_final: 0.7362 (mp0) REVERT: P 108 MET cc_start: 0.8261 (mtm) cc_final: 0.7774 (ttm) REVERT: Q 51 ILE cc_start: 0.9403 (OUTLIER) cc_final: 0.9165 (mt) REVERT: Q 88 GLU cc_start: 0.8120 (OUTLIER) cc_final: 0.7333 (mp0) REVERT: Q 108 MET cc_start: 0.8295 (mtm) cc_final: 0.7832 (ttm) REVERT: Q 247 GLN cc_start: 0.7240 (mt0) cc_final: 0.6992 (mt0) REVERT: R 51 ILE cc_start: 0.9401 (OUTLIER) cc_final: 0.9165 (mt) REVERT: R 88 GLU cc_start: 0.8142 (OUTLIER) cc_final: 0.7364 (mp0) REVERT: R 108 MET cc_start: 0.8264 (mtm) cc_final: 0.7801 (ttm) REVERT: R 247 GLN cc_start: 0.7190 (mt0) cc_final: 0.6931 (mt0) REVERT: S 51 ILE cc_start: 0.9403 (OUTLIER) cc_final: 0.9165 (mt) REVERT: S 88 GLU cc_start: 0.8121 (OUTLIER) cc_final: 0.7362 (mp0) REVERT: S 108 MET cc_start: 0.8261 (mtm) cc_final: 0.7769 (ttm) REVERT: T 51 ILE cc_start: 0.9400 (OUTLIER) cc_final: 0.9164 (mt) REVERT: T 88 GLU cc_start: 0.8116 (OUTLIER) cc_final: 0.7331 (mp0) REVERT: T 108 MET cc_start: 0.8256 (mtm) cc_final: 0.7792 (ttm) REVERT: T 247 GLN cc_start: 0.7206 (mt0) cc_final: 0.6937 (mt0) REVERT: U 51 ILE cc_start: 0.9401 (OUTLIER) cc_final: 0.9162 (mt) REVERT: U 88 GLU cc_start: 0.8116 (OUTLIER) cc_final: 0.7357 (mp0) REVERT: U 108 MET cc_start: 0.8266 (mtm) cc_final: 0.7772 (ttm) REVERT: U 247 GLN cc_start: 0.7226 (mt0) cc_final: 0.6983 (mt0) REVERT: V 51 ILE cc_start: 0.9399 (OUTLIER) cc_final: 0.9161 (mt) REVERT: V 88 GLU cc_start: 0.8118 (OUTLIER) cc_final: 0.7329 (mp0) REVERT: V 108 MET cc_start: 0.8255 (mtm) cc_final: 0.7792 (ttm) REVERT: V 247 GLN cc_start: 0.7217 (mt0) cc_final: 0.6937 (mt0) REVERT: W 51 ILE cc_start: 0.9403 (OUTLIER) cc_final: 0.9164 (mt) REVERT: W 88 GLU cc_start: 0.8117 (OUTLIER) cc_final: 0.7330 (mp0) REVERT: W 108 MET cc_start: 0.8295 (mtm) cc_final: 0.7831 (ttm) REVERT: W 247 GLN cc_start: 0.7197 (mt0) cc_final: 0.6933 (mt0) REVERT: X 51 ILE cc_start: 0.9399 (OUTLIER) cc_final: 0.9164 (mt) REVERT: X 88 GLU cc_start: 0.8140 (OUTLIER) cc_final: 0.7362 (mp0) REVERT: X 108 MET cc_start: 0.8280 (mtm) cc_final: 0.7807 (ttm) outliers start: 426 outliers final: 227 residues processed: 1241 average time/residue: 1.3324 time to fit residues: 2146.5643 Evaluate side-chains 1256 residues out of total 6240 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 275 poor density : 981 time to evaluate : 5.256 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 26 VAL Chi-restraints excluded: chain A residue 51 ILE Chi-restraints excluded: chain A residue 66 THR Chi-restraints excluded: chain A residue 68 GLU Chi-restraints excluded: chain A residue 71 THR Chi-restraints excluded: chain A residue 78 THR Chi-restraints excluded: chain A residue 88 GLU Chi-restraints excluded: chain A residue 90 HIS Chi-restraints excluded: chain A residue 221 LEU Chi-restraints excluded: chain A residue 257 THR Chi-restraints excluded: chain A residue 282 ASP Chi-restraints excluded: chain B residue 26 VAL Chi-restraints excluded: chain B residue 51 ILE Chi-restraints excluded: chain B residue 66 THR Chi-restraints excluded: chain B residue 68 GLU Chi-restraints excluded: chain B residue 71 THR Chi-restraints excluded: chain B residue 78 THR Chi-restraints excluded: chain B residue 88 GLU Chi-restraints excluded: chain B residue 90 HIS Chi-restraints excluded: chain B residue 221 LEU Chi-restraints excluded: chain B residue 257 THR Chi-restraints excluded: chain B residue 282 ASP Chi-restraints excluded: chain C residue 26 VAL Chi-restraints excluded: chain C residue 51 ILE Chi-restraints excluded: chain C residue 66 THR Chi-restraints excluded: chain C residue 68 GLU Chi-restraints excluded: chain C residue 71 THR Chi-restraints excluded: chain C residue 78 THR Chi-restraints excluded: chain C residue 88 GLU Chi-restraints excluded: chain C residue 90 HIS Chi-restraints excluded: chain C residue 221 LEU Chi-restraints excluded: chain C residue 257 THR Chi-restraints excluded: chain C residue 282 ASP Chi-restraints excluded: chain D residue 26 VAL Chi-restraints excluded: chain D residue 51 ILE Chi-restraints excluded: chain D residue 66 THR Chi-restraints excluded: chain D residue 68 GLU Chi-restraints excluded: chain D residue 71 THR Chi-restraints excluded: chain D residue 78 THR Chi-restraints excluded: chain D residue 88 GLU Chi-restraints excluded: chain D residue 90 HIS Chi-restraints excluded: chain D residue 134 THR Chi-restraints excluded: chain D residue 221 LEU Chi-restraints excluded: chain D residue 257 THR Chi-restraints excluded: chain D residue 282 ASP Chi-restraints excluded: chain E residue 26 VAL Chi-restraints excluded: chain E residue 51 ILE Chi-restraints excluded: chain E residue 66 THR Chi-restraints excluded: chain E residue 68 GLU Chi-restraints excluded: chain E residue 71 THR Chi-restraints excluded: chain E residue 78 THR Chi-restraints excluded: chain E residue 88 GLU Chi-restraints excluded: chain E residue 90 HIS Chi-restraints excluded: chain E residue 134 THR Chi-restraints excluded: chain E residue 221 LEU Chi-restraints excluded: chain E residue 257 THR Chi-restraints excluded: chain E residue 282 ASP Chi-restraints excluded: chain F residue 26 VAL Chi-restraints excluded: chain F residue 51 ILE Chi-restraints excluded: chain F residue 66 THR Chi-restraints excluded: chain F residue 68 GLU Chi-restraints excluded: chain F residue 71 THR Chi-restraints excluded: chain F residue 78 THR Chi-restraints excluded: chain F residue 88 GLU Chi-restraints excluded: chain F residue 90 HIS Chi-restraints excluded: chain F residue 134 THR Chi-restraints excluded: chain F residue 221 LEU Chi-restraints excluded: chain F residue 257 THR Chi-restraints excluded: chain F residue 282 ASP Chi-restraints excluded: chain G residue 26 VAL Chi-restraints excluded: chain G residue 51 ILE Chi-restraints excluded: chain G residue 66 THR Chi-restraints excluded: chain G residue 68 GLU Chi-restraints excluded: chain G residue 71 THR Chi-restraints excluded: chain G residue 78 THR Chi-restraints excluded: chain G residue 88 GLU Chi-restraints excluded: chain G residue 90 HIS Chi-restraints excluded: chain G residue 221 LEU Chi-restraints excluded: chain G residue 257 THR Chi-restraints excluded: chain G residue 282 ASP Chi-restraints excluded: chain H residue 26 VAL Chi-restraints excluded: chain H residue 51 ILE Chi-restraints excluded: chain H residue 66 THR Chi-restraints excluded: chain H residue 68 GLU Chi-restraints excluded: chain H residue 71 THR Chi-restraints excluded: chain H residue 78 THR Chi-restraints excluded: chain H residue 88 GLU Chi-restraints excluded: chain H residue 90 HIS Chi-restraints excluded: chain H residue 221 LEU Chi-restraints excluded: chain H residue 257 THR Chi-restraints excluded: chain H residue 282 ASP Chi-restraints excluded: chain I residue 26 VAL Chi-restraints excluded: chain I residue 51 ILE Chi-restraints excluded: chain I residue 66 THR Chi-restraints excluded: chain I residue 68 GLU Chi-restraints excluded: chain I residue 71 THR Chi-restraints excluded: chain I residue 78 THR Chi-restraints excluded: chain I residue 88 GLU Chi-restraints excluded: chain I residue 90 HIS Chi-restraints excluded: chain I residue 221 LEU Chi-restraints excluded: chain I residue 257 THR Chi-restraints excluded: chain I residue 282 ASP Chi-restraints excluded: chain J residue 26 VAL Chi-restraints excluded: chain J residue 51 ILE Chi-restraints excluded: chain J residue 66 THR Chi-restraints excluded: chain J residue 68 GLU Chi-restraints excluded: chain J residue 71 THR Chi-restraints excluded: chain J residue 78 THR Chi-restraints excluded: chain J residue 88 GLU Chi-restraints excluded: chain J residue 90 HIS Chi-restraints excluded: chain J residue 221 LEU Chi-restraints excluded: chain J residue 257 THR Chi-restraints excluded: chain J residue 282 ASP Chi-restraints excluded: chain K residue 26 VAL Chi-restraints excluded: chain K residue 51 ILE Chi-restraints excluded: chain K residue 66 THR Chi-restraints excluded: chain K residue 68 GLU Chi-restraints excluded: chain K residue 71 THR Chi-restraints excluded: chain K residue 78 THR Chi-restraints excluded: chain K residue 88 GLU Chi-restraints excluded: chain K residue 90 HIS Chi-restraints excluded: chain K residue 221 LEU Chi-restraints excluded: chain K residue 244 THR Chi-restraints excluded: chain K residue 257 THR Chi-restraints excluded: chain K residue 282 ASP Chi-restraints excluded: chain L residue 26 VAL Chi-restraints excluded: chain L residue 51 ILE Chi-restraints excluded: chain L residue 66 THR Chi-restraints excluded: chain L residue 68 GLU Chi-restraints excluded: chain L residue 71 THR Chi-restraints excluded: chain L residue 78 THR Chi-restraints excluded: chain L residue 88 GLU Chi-restraints excluded: chain L residue 90 HIS Chi-restraints excluded: chain L residue 221 LEU Chi-restraints excluded: chain L residue 257 THR Chi-restraints excluded: chain L residue 282 ASP Chi-restraints excluded: chain M residue 26 VAL Chi-restraints excluded: chain M residue 51 ILE Chi-restraints excluded: chain M residue 66 THR Chi-restraints excluded: chain M residue 68 GLU Chi-restraints excluded: chain M residue 71 THR Chi-restraints excluded: chain M residue 78 THR Chi-restraints excluded: chain M residue 88 GLU Chi-restraints excluded: chain M residue 90 HIS Chi-restraints excluded: chain M residue 221 LEU Chi-restraints excluded: chain M residue 244 THR Chi-restraints excluded: chain M residue 257 THR Chi-restraints excluded: chain M residue 282 ASP Chi-restraints excluded: chain N residue 26 VAL Chi-restraints excluded: chain N residue 51 ILE Chi-restraints excluded: chain N residue 66 THR Chi-restraints excluded: chain N residue 68 GLU Chi-restraints excluded: chain N residue 71 THR Chi-restraints excluded: chain N residue 78 THR Chi-restraints excluded: chain N residue 88 GLU Chi-restraints excluded: chain N residue 90 HIS Chi-restraints excluded: chain N residue 221 LEU Chi-restraints excluded: chain N residue 257 THR Chi-restraints excluded: chain N residue 282 ASP Chi-restraints excluded: chain O residue 26 VAL Chi-restraints excluded: chain O residue 51 ILE Chi-restraints excluded: chain O residue 66 THR Chi-restraints excluded: chain O residue 68 GLU Chi-restraints excluded: chain O residue 71 THR Chi-restraints excluded: chain O residue 78 THR Chi-restraints excluded: chain O residue 88 GLU Chi-restraints excluded: chain O residue 90 HIS Chi-restraints excluded: chain O residue 221 LEU Chi-restraints excluded: chain O residue 244 THR Chi-restraints excluded: chain O residue 257 THR Chi-restraints excluded: chain O residue 282 ASP Chi-restraints excluded: chain P residue 26 VAL Chi-restraints excluded: chain P residue 51 ILE Chi-restraints excluded: chain P residue 66 THR Chi-restraints excluded: chain P residue 68 GLU Chi-restraints excluded: chain P residue 71 THR Chi-restraints excluded: chain P residue 78 THR Chi-restraints excluded: chain P residue 88 GLU Chi-restraints excluded: chain P residue 90 HIS Chi-restraints excluded: chain P residue 221 LEU Chi-restraints excluded: chain P residue 257 THR Chi-restraints excluded: chain P residue 282 ASP Chi-restraints excluded: chain Q residue 26 VAL Chi-restraints excluded: chain Q residue 51 ILE Chi-restraints excluded: chain Q residue 66 THR Chi-restraints excluded: chain Q residue 68 GLU Chi-restraints excluded: chain Q residue 71 THR Chi-restraints excluded: chain Q residue 78 THR Chi-restraints excluded: chain Q residue 88 GLU Chi-restraints excluded: chain Q residue 90 HIS Chi-restraints excluded: chain Q residue 134 THR Chi-restraints excluded: chain Q residue 221 LEU Chi-restraints excluded: chain Q residue 244 THR Chi-restraints excluded: chain Q residue 257 THR Chi-restraints excluded: chain Q residue 282 ASP Chi-restraints excluded: chain R residue 26 VAL Chi-restraints excluded: chain R residue 51 ILE Chi-restraints excluded: chain R residue 66 THR Chi-restraints excluded: chain R residue 68 GLU Chi-restraints excluded: chain R residue 71 THR Chi-restraints excluded: chain R residue 78 THR Chi-restraints excluded: chain R residue 88 GLU Chi-restraints excluded: chain R residue 90 HIS Chi-restraints excluded: chain R residue 221 LEU Chi-restraints excluded: chain R residue 244 THR Chi-restraints excluded: chain R residue 257 THR Chi-restraints excluded: chain R residue 282 ASP Chi-restraints excluded: chain S residue 26 VAL Chi-restraints excluded: chain S residue 51 ILE Chi-restraints excluded: chain S residue 66 THR Chi-restraints excluded: chain S residue 68 GLU Chi-restraints excluded: chain S residue 71 THR Chi-restraints excluded: chain S residue 78 THR Chi-restraints excluded: chain S residue 88 GLU Chi-restraints excluded: chain S residue 90 HIS Chi-restraints excluded: chain S residue 221 LEU Chi-restraints excluded: chain S residue 257 THR Chi-restraints excluded: chain S residue 282 ASP Chi-restraints excluded: chain T residue 26 VAL Chi-restraints excluded: chain T residue 51 ILE Chi-restraints excluded: chain T residue 66 THR Chi-restraints excluded: chain T residue 68 GLU Chi-restraints excluded: chain T residue 71 THR Chi-restraints excluded: chain T residue 78 THR Chi-restraints excluded: chain T residue 88 GLU Chi-restraints excluded: chain T residue 90 HIS Chi-restraints excluded: chain T residue 221 LEU Chi-restraints excluded: chain T residue 244 THR Chi-restraints excluded: chain T residue 257 THR Chi-restraints excluded: chain T residue 282 ASP Chi-restraints excluded: chain U residue 26 VAL Chi-restraints excluded: chain U residue 51 ILE Chi-restraints excluded: chain U residue 66 THR Chi-restraints excluded: chain U residue 68 GLU Chi-restraints excluded: chain U residue 71 THR Chi-restraints excluded: chain U residue 78 THR Chi-restraints excluded: chain U residue 88 GLU Chi-restraints excluded: chain U residue 90 HIS Chi-restraints excluded: chain U residue 221 LEU Chi-restraints excluded: chain U residue 257 THR Chi-restraints excluded: chain U residue 282 ASP Chi-restraints excluded: chain V residue 26 VAL Chi-restraints excluded: chain V residue 51 ILE Chi-restraints excluded: chain V residue 66 THR Chi-restraints excluded: chain V residue 68 GLU Chi-restraints excluded: chain V residue 71 THR Chi-restraints excluded: chain V residue 78 THR Chi-restraints excluded: chain V residue 88 GLU Chi-restraints excluded: chain V residue 90 HIS Chi-restraints excluded: chain V residue 221 LEU Chi-restraints excluded: chain V residue 257 THR Chi-restraints excluded: chain V residue 282 ASP Chi-restraints excluded: chain W residue 26 VAL Chi-restraints excluded: chain W residue 51 ILE Chi-restraints excluded: chain W residue 66 THR Chi-restraints excluded: chain W residue 68 GLU Chi-restraints excluded: chain W residue 71 THR Chi-restraints excluded: chain W residue 78 THR Chi-restraints excluded: chain W residue 88 GLU Chi-restraints excluded: chain W residue 90 HIS Chi-restraints excluded: chain W residue 221 LEU Chi-restraints excluded: chain W residue 244 THR Chi-restraints excluded: chain W residue 257 THR Chi-restraints excluded: chain W residue 282 ASP Chi-restraints excluded: chain X residue 26 VAL Chi-restraints excluded: chain X residue 51 ILE Chi-restraints excluded: chain X residue 66 THR Chi-restraints excluded: chain X residue 68 GLU Chi-restraints excluded: chain X residue 71 THR Chi-restraints excluded: chain X residue 78 THR Chi-restraints excluded: chain X residue 88 GLU Chi-restraints excluded: chain X residue 90 HIS Chi-restraints excluded: chain X residue 221 LEU Chi-restraints excluded: chain X residue 257 THR Chi-restraints excluded: chain X residue 282 ASP Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 720 random chunks: chunk 579 optimal weight: 5.9990 chunk 395 optimal weight: 5.9990 chunk 10 optimal weight: 5.9990 chunk 518 optimal weight: 10.0000 chunk 287 optimal weight: 3.9990 chunk 593 optimal weight: 0.8980 chunk 481 optimal weight: 3.9990 chunk 0 optimal weight: 10.0000 chunk 355 optimal weight: 0.6980 chunk 624 optimal weight: 1.9990 chunk 175 optimal weight: 0.7980 overall best weight: 1.6784 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 92 GLN A 123 ASN A 154 GLN A 247 GLN B 92 GLN B 123 ASN B 154 GLN ** B 247 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 92 GLN C 123 ASN C 154 GLN C 247 GLN D 92 GLN D 123 ASN ** D 247 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 92 GLN E 123 ASN E 154 GLN ** E 247 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 92 GLN F 123 ASN ** F 247 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 92 GLN G 123 ASN H 92 GLN H 123 ASN H 154 GLN H 243 ASN I 92 GLN I 123 ASN J 92 GLN J 123 ASN ** J 247 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 92 GLN K 123 ASN L 92 GLN L 123 ASN ** L 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 92 GLN M 123 ASN N 92 GLN N 123 ASN N 243 ASN O 92 GLN O 123 ASN P 92 GLN P 123 ASN Q 92 GLN Q 123 ASN Q 154 GLN R 92 GLN R 123 ASN R 154 GLN S 92 GLN S 123 ASN T 92 GLN T 123 ASN U 92 GLN U 123 ASN V 92 GLN V 123 ASN W 92 GLN W 123 ASN X 92 GLN X 123 ASN Total number of N/Q/H flips: 59 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8000 moved from start: 0.1607 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.037 61344 Z= 0.198 Angle : 0.554 10.576 83208 Z= 0.296 Chirality : 0.045 0.173 8736 Planarity : 0.005 0.035 10680 Dihedral : 8.540 68.901 8232 Min Nonbonded Distance : 2.018 Molprobity Statistics. All-atom Clashscore : 6.25 Ramachandran Plot: Outliers : 0.01 % Allowed : 1.89 % Favored : 98.10 % Rotamer: Outliers : 4.62 % Allowed : 17.62 % Favored : 77.77 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 9.52 % 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: -1.22 (0.09), residues: 7248 helix: -0.83 (0.10), residues: 2424 sheet: 0.57 (0.11), residues: 1896 loop : -1.66 (0.10), residues: 2928 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.001 TRP N 83 HIS 0.006 0.001 HIS S 251 PHE 0.012 0.002 PHE L 163 TYR 0.015 0.001 TYR L 117 ARG 0.002 0.000 ARG S 57 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 14496 Ramachandran restraints generated. 7248 Oldfield, 0 Emsley, 7248 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 14496 Ramachandran restraints generated. 7248 Oldfield, 0 Emsley, 7248 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1329 residues out of total 6240 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 297 poor density : 1032 time to evaluate : 5.289 Fit side-chains REVERT: A 65 MET cc_start: 0.8348 (mtm) cc_final: 0.7645 (mtp) REVERT: A 108 MET cc_start: 0.8249 (mtm) cc_final: 0.7825 (ttm) REVERT: A 220 VAL cc_start: 0.9355 (t) cc_final: 0.9103 (t) REVERT: B 65 MET cc_start: 0.8341 (mtm) cc_final: 0.7631 (mtp) REVERT: B 88 GLU cc_start: 0.8092 (OUTLIER) cc_final: 0.7251 (mp0) REVERT: B 108 MET cc_start: 0.8243 (mtm) cc_final: 0.7821 (ttm) REVERT: B 220 VAL cc_start: 0.9359 (t) cc_final: 0.9104 (t) REVERT: C 65 MET cc_start: 0.8322 (mtm) cc_final: 0.7604 (mtp) REVERT: C 88 GLU cc_start: 0.8090 (OUTLIER) cc_final: 0.7247 (mp0) REVERT: C 108 MET cc_start: 0.8248 (mtm) cc_final: 0.7815 (ttm) REVERT: C 220 VAL cc_start: 0.9358 (t) cc_final: 0.9105 (t) REVERT: D 108 MET cc_start: 0.8227 (mtm) cc_final: 0.7782 (ttm) REVERT: D 220 VAL cc_start: 0.9361 (t) cc_final: 0.9108 (t) REVERT: E 108 MET cc_start: 0.8249 (mtm) cc_final: 0.7824 (ttm) REVERT: E 220 VAL cc_start: 0.9363 (t) cc_final: 0.9108 (t) REVERT: F 108 MET cc_start: 0.8228 (mtm) cc_final: 0.7785 (ttm) REVERT: F 220 VAL cc_start: 0.9360 (t) cc_final: 0.9109 (t) REVERT: G 108 MET cc_start: 0.8228 (mtm) cc_final: 0.7780 (ttm) REVERT: G 220 VAL cc_start: 0.9361 (t) cc_final: 0.9106 (t) REVERT: H 65 MET cc_start: 0.8348 (mtm) cc_final: 0.7637 (mtp) REVERT: H 108 MET cc_start: 0.8251 (mtm) cc_final: 0.7825 (ttm) REVERT: H 220 VAL cc_start: 0.9358 (t) cc_final: 0.9106 (t) REVERT: I 88 GLU cc_start: 0.8033 (OUTLIER) cc_final: 0.7166 (mp0) REVERT: I 108 MET cc_start: 0.8220 (mtm) cc_final: 0.7775 (ttm) REVERT: I 220 VAL cc_start: 0.9386 (t) cc_final: 0.9141 (t) REVERT: J 88 GLU cc_start: 0.8024 (OUTLIER) cc_final: 0.7159 (mp0) REVERT: J 108 MET cc_start: 0.8226 (mtm) cc_final: 0.7776 (ttm) REVERT: J 220 VAL cc_start: 0.9387 (t) cc_final: 0.9143 (t) REVERT: K 88 GLU cc_start: 0.8028 (OUTLIER) cc_final: 0.7163 (mp0) REVERT: K 108 MET cc_start: 0.8225 (mtm) cc_final: 0.7776 (ttm) REVERT: K 220 VAL cc_start: 0.9385 (t) cc_final: 0.9140 (t) REVERT: K 247 GLN cc_start: 0.7122 (mt0) cc_final: 0.6862 (mt0) REVERT: L 108 MET cc_start: 0.8227 (mtm) cc_final: 0.7784 (ttm) REVERT: L 220 VAL cc_start: 0.9364 (t) cc_final: 0.9111 (t) REVERT: M 108 MET cc_start: 0.8223 (mtm) cc_final: 0.7780 (ttm) REVERT: M 220 VAL cc_start: 0.9363 (t) cc_final: 0.9105 (t) REVERT: M 247 GLN cc_start: 0.7107 (mt0) cc_final: 0.6834 (mt0) REVERT: N 108 MET cc_start: 0.8251 (mtm) cc_final: 0.7816 (ttm) REVERT: N 220 VAL cc_start: 0.9359 (t) cc_final: 0.9105 (t) REVERT: O 108 MET cc_start: 0.8237 (mtm) cc_final: 0.7795 (ttm) REVERT: O 247 GLN cc_start: 0.7180 (mt0) cc_final: 0.6865 (mt0) REVERT: P 108 MET cc_start: 0.8231 (mtm) cc_final: 0.7793 (ttm) REVERT: P 220 VAL cc_start: 0.9361 (t) cc_final: 0.9110 (t) REVERT: Q 65 MET cc_start: 0.8351 (mtm) cc_final: 0.7640 (mtp) REVERT: Q 108 MET cc_start: 0.8252 (mtm) cc_final: 0.7821 (ttm) REVERT: Q 220 VAL cc_start: 0.9362 (t) cc_final: 0.9108 (t) REVERT: Q 247 GLN cc_start: 0.7121 (mt0) cc_final: 0.6857 (mt0) REVERT: R 108 MET cc_start: 0.8236 (mtm) cc_final: 0.7793 (ttm) REVERT: R 247 GLN cc_start: 0.7163 (mt0) cc_final: 0.6881 (mt0) REVERT: S 65 MET cc_start: 0.8227 (mtm) cc_final: 0.7505 (mtp) REVERT: S 108 MET cc_start: 0.8230 (mtm) cc_final: 0.7792 (ttm) REVERT: S 220 VAL cc_start: 0.9344 (t) cc_final: 0.9093 (t) REVERT: T 108 MET cc_start: 0.8227 (mtm) cc_final: 0.7778 (ttm) REVERT: T 220 VAL cc_start: 0.9359 (t) cc_final: 0.9104 (t) REVERT: T 247 GLN cc_start: 0.7128 (mt0) cc_final: 0.6853 (mt0) REVERT: U 108 MET cc_start: 0.8234 (mtm) cc_final: 0.7791 (ttm) REVERT: U 220 VAL cc_start: 0.9344 (t) cc_final: 0.9096 (t) REVERT: U 247 GLN cc_start: 0.7107 (mt0) cc_final: 0.6812 (mt0) REVERT: V 108 MET cc_start: 0.8225 (mtm) cc_final: 0.7778 (ttm) REVERT: V 220 VAL cc_start: 0.9361 (t) cc_final: 0.9105 (t) REVERT: W 65 MET cc_start: 0.8343 (mtm) cc_final: 0.7633 (mtp) REVERT: W 108 MET cc_start: 0.8249 (mtm) cc_final: 0.7822 (ttm) REVERT: W 220 VAL cc_start: 0.9362 (t) cc_final: 0.9108 (t) REVERT: W 247 GLN cc_start: 0.7166 (mt0) cc_final: 0.6879 (mt0) REVERT: X 108 MET cc_start: 0.8251 (mtm) cc_final: 0.7830 (ttm) outliers start: 297 outliers final: 195 residues processed: 1223 average time/residue: 1.3654 time to fit residues: 2156.7748 Evaluate side-chains 1224 residues out of total 6240 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 200 poor density : 1024 time to evaluate : 5.179 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 26 VAL Chi-restraints excluded: chain A residue 68 GLU Chi-restraints excluded: chain A residue 71 THR Chi-restraints excluded: chain A residue 78 THR Chi-restraints excluded: chain A residue 88 GLU Chi-restraints excluded: chain A residue 90 HIS Chi-restraints excluded: chain A residue 257 THR Chi-restraints excluded: chain A residue 282 ASP Chi-restraints excluded: chain B residue 26 VAL Chi-restraints excluded: chain B residue 68 GLU Chi-restraints excluded: chain B residue 71 THR Chi-restraints excluded: chain B residue 78 THR Chi-restraints excluded: chain B residue 88 GLU Chi-restraints excluded: chain B residue 90 HIS Chi-restraints excluded: chain B residue 257 THR Chi-restraints excluded: chain B residue 282 ASP Chi-restraints excluded: chain C residue 26 VAL Chi-restraints excluded: chain C residue 68 GLU Chi-restraints excluded: chain C residue 71 THR Chi-restraints excluded: chain C residue 78 THR Chi-restraints excluded: chain C residue 88 GLU Chi-restraints excluded: chain C residue 90 HIS Chi-restraints excluded: chain C residue 257 THR Chi-restraints excluded: chain C residue 282 ASP Chi-restraints excluded: chain D residue 26 VAL Chi-restraints excluded: chain D residue 68 GLU Chi-restraints excluded: chain D residue 71 THR Chi-restraints excluded: chain D residue 78 THR Chi-restraints excluded: chain D residue 88 GLU Chi-restraints excluded: chain D residue 90 HIS Chi-restraints excluded: chain D residue 257 THR Chi-restraints excluded: chain D residue 282 ASP Chi-restraints excluded: chain E residue 26 VAL Chi-restraints excluded: chain E residue 66 THR Chi-restraints excluded: chain E residue 68 GLU Chi-restraints excluded: chain E residue 71 THR Chi-restraints excluded: chain E residue 78 THR Chi-restraints excluded: chain E residue 88 GLU Chi-restraints excluded: chain E residue 90 HIS Chi-restraints excluded: chain E residue 257 THR Chi-restraints excluded: chain E residue 282 ASP Chi-restraints excluded: chain F residue 26 VAL Chi-restraints excluded: chain F residue 68 GLU Chi-restraints excluded: chain F residue 71 THR Chi-restraints excluded: chain F residue 78 THR Chi-restraints excluded: chain F residue 88 GLU Chi-restraints excluded: chain F residue 90 HIS Chi-restraints excluded: chain F residue 257 THR Chi-restraints excluded: chain F residue 282 ASP Chi-restraints excluded: chain G residue 26 VAL Chi-restraints excluded: chain G residue 68 GLU Chi-restraints excluded: chain G residue 71 THR Chi-restraints excluded: chain G residue 78 THR Chi-restraints excluded: chain G residue 88 GLU Chi-restraints excluded: chain G residue 90 HIS Chi-restraints excluded: chain G residue 257 THR Chi-restraints excluded: chain G residue 282 ASP Chi-restraints excluded: chain H residue 26 VAL Chi-restraints excluded: chain H residue 68 GLU Chi-restraints excluded: chain H residue 71 THR Chi-restraints excluded: chain H residue 78 THR Chi-restraints excluded: chain H residue 88 GLU Chi-restraints excluded: chain H residue 90 HIS Chi-restraints excluded: chain H residue 257 THR Chi-restraints excluded: chain H residue 282 ASP Chi-restraints excluded: chain I residue 26 VAL Chi-restraints excluded: chain I residue 68 GLU Chi-restraints excluded: chain I residue 71 THR Chi-restraints excluded: chain I residue 78 THR Chi-restraints excluded: chain I residue 88 GLU Chi-restraints excluded: chain I residue 90 HIS Chi-restraints excluded: chain I residue 221 LEU Chi-restraints excluded: chain I residue 257 THR Chi-restraints excluded: chain I residue 282 ASP Chi-restraints excluded: chain J residue 26 VAL Chi-restraints excluded: chain J residue 68 GLU Chi-restraints excluded: chain J residue 71 THR Chi-restraints excluded: chain J residue 78 THR Chi-restraints excluded: chain J residue 88 GLU Chi-restraints excluded: chain J residue 90 HIS Chi-restraints excluded: chain J residue 221 LEU Chi-restraints excluded: chain J residue 257 THR Chi-restraints excluded: chain J residue 282 ASP Chi-restraints excluded: chain K residue 26 VAL Chi-restraints excluded: chain K residue 68 GLU Chi-restraints excluded: chain K residue 71 THR Chi-restraints excluded: chain K residue 78 THR Chi-restraints excluded: chain K residue 88 GLU Chi-restraints excluded: chain K residue 90 HIS Chi-restraints excluded: chain K residue 221 LEU Chi-restraints excluded: chain K residue 257 THR Chi-restraints excluded: chain K residue 282 ASP Chi-restraints excluded: chain L residue 26 VAL Chi-restraints excluded: chain L residue 68 GLU Chi-restraints excluded: chain L residue 71 THR Chi-restraints excluded: chain L residue 78 THR Chi-restraints excluded: chain L residue 88 GLU Chi-restraints excluded: chain L residue 90 HIS Chi-restraints excluded: chain L residue 257 THR Chi-restraints excluded: chain L residue 282 ASP Chi-restraints excluded: chain M residue 26 VAL Chi-restraints excluded: chain M residue 68 GLU Chi-restraints excluded: chain M residue 71 THR Chi-restraints excluded: chain M residue 78 THR Chi-restraints excluded: chain M residue 88 GLU Chi-restraints excluded: chain M residue 90 HIS Chi-restraints excluded: chain M residue 244 THR Chi-restraints excluded: chain M residue 257 THR Chi-restraints excluded: chain M residue 282 ASP Chi-restraints excluded: chain N residue 26 VAL Chi-restraints excluded: chain N residue 68 GLU Chi-restraints excluded: chain N residue 71 THR Chi-restraints excluded: chain N residue 78 THR Chi-restraints excluded: chain N residue 88 GLU Chi-restraints excluded: chain N residue 90 HIS Chi-restraints excluded: chain N residue 257 THR Chi-restraints excluded: chain N residue 282 ASP Chi-restraints excluded: chain O residue 26 VAL Chi-restraints excluded: chain O residue 66 THR Chi-restraints excluded: chain O residue 68 GLU Chi-restraints excluded: chain O residue 71 THR Chi-restraints excluded: chain O residue 78 THR Chi-restraints excluded: chain O residue 88 GLU Chi-restraints excluded: chain O residue 90 HIS Chi-restraints excluded: chain O residue 244 THR Chi-restraints excluded: chain O residue 257 THR Chi-restraints excluded: chain O residue 282 ASP Chi-restraints excluded: chain P residue 26 VAL Chi-restraints excluded: chain P residue 68 GLU Chi-restraints excluded: chain P residue 71 THR Chi-restraints excluded: chain P residue 78 THR Chi-restraints excluded: chain P residue 88 GLU Chi-restraints excluded: chain P residue 90 HIS Chi-restraints excluded: chain P residue 257 THR Chi-restraints excluded: chain P residue 282 ASP Chi-restraints excluded: chain Q residue 26 VAL Chi-restraints excluded: chain Q residue 68 GLU Chi-restraints excluded: chain Q residue 71 THR Chi-restraints excluded: chain Q residue 78 THR Chi-restraints excluded: chain Q residue 88 GLU Chi-restraints excluded: chain Q residue 90 HIS Chi-restraints excluded: chain Q residue 257 THR Chi-restraints excluded: chain Q residue 282 ASP Chi-restraints excluded: chain R residue 26 VAL Chi-restraints excluded: chain R residue 68 GLU Chi-restraints excluded: chain R residue 71 THR Chi-restraints excluded: chain R residue 78 THR Chi-restraints excluded: chain R residue 88 GLU Chi-restraints excluded: chain R residue 90 HIS Chi-restraints excluded: chain R residue 257 THR Chi-restraints excluded: chain R residue 282 ASP Chi-restraints excluded: chain S residue 26 VAL Chi-restraints excluded: chain S residue 68 GLU Chi-restraints excluded: chain S residue 71 THR Chi-restraints excluded: chain S residue 78 THR Chi-restraints excluded: chain S residue 88 GLU Chi-restraints excluded: chain S residue 90 HIS Chi-restraints excluded: chain S residue 257 THR Chi-restraints excluded: chain S residue 282 ASP Chi-restraints excluded: chain T residue 26 VAL Chi-restraints excluded: chain T residue 68 GLU Chi-restraints excluded: chain T residue 71 THR Chi-restraints excluded: chain T residue 78 THR Chi-restraints excluded: chain T residue 88 GLU Chi-restraints excluded: chain T residue 90 HIS Chi-restraints excluded: chain T residue 244 THR Chi-restraints excluded: chain T residue 257 THR Chi-restraints excluded: chain T residue 282 ASP Chi-restraints excluded: chain U residue 26 VAL Chi-restraints excluded: chain U residue 68 GLU Chi-restraints excluded: chain U residue 71 THR Chi-restraints excluded: chain U residue 78 THR Chi-restraints excluded: chain U residue 88 GLU Chi-restraints excluded: chain U residue 90 HIS Chi-restraints excluded: chain U residue 257 THR Chi-restraints excluded: chain U residue 282 ASP Chi-restraints excluded: chain V residue 26 VAL Chi-restraints excluded: chain V residue 68 GLU Chi-restraints excluded: chain V residue 71 THR Chi-restraints excluded: chain V residue 78 THR Chi-restraints excluded: chain V residue 88 GLU Chi-restraints excluded: chain V residue 90 HIS Chi-restraints excluded: chain V residue 257 THR Chi-restraints excluded: chain V residue 282 ASP Chi-restraints excluded: chain W residue 26 VAL Chi-restraints excluded: chain W residue 68 GLU Chi-restraints excluded: chain W residue 71 THR Chi-restraints excluded: chain W residue 78 THR Chi-restraints excluded: chain W residue 88 GLU Chi-restraints excluded: chain W residue 90 HIS Chi-restraints excluded: chain W residue 257 THR Chi-restraints excluded: chain W residue 282 ASP Chi-restraints excluded: chain X residue 26 VAL Chi-restraints excluded: chain X residue 68 GLU Chi-restraints excluded: chain X residue 71 THR Chi-restraints excluded: chain X residue 78 THR Chi-restraints excluded: chain X residue 88 GLU Chi-restraints excluded: chain X residue 90 HIS Chi-restraints excluded: chain X residue 257 THR Chi-restraints excluded: chain X residue 282 ASP Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 720 random chunks: chunk 234 optimal weight: 0.7980 chunk 626 optimal weight: 4.9990 chunk 137 optimal weight: 6.9990 chunk 408 optimal weight: 1.9990 chunk 171 optimal weight: 0.0970 chunk 696 optimal weight: 7.9990 chunk 578 optimal weight: 10.0000 chunk 322 optimal weight: 0.0670 chunk 57 optimal weight: 10.0000 chunk 230 optimal weight: 9.9990 chunk 365 optimal weight: 4.9990 overall best weight: 1.5920 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 92 GLN A 123 ASN A 154 GLN ** A 247 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 92 GLN B 123 ASN B 154 GLN ** B 247 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 92 GLN C 123 ASN C 154 GLN D 92 GLN D 123 ASN ** D 247 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 92 GLN E 123 ASN ** E 247 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 92 GLN F 123 ASN ** F 247 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 92 GLN G 123 ASN H 92 GLN H 123 ASN H 154 GLN H 243 ASN I 92 GLN I 123 ASN I 154 GLN J 92 GLN J 123 ASN J 154 GLN ** J 247 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 92 GLN K 123 ASN L 92 GLN L 123 ASN M 92 GLN M 123 ASN N 92 GLN N 123 ASN O 92 GLN O 123 ASN P 92 GLN P 123 ASN Q 92 GLN Q 123 ASN R 92 GLN R 123 ASN R 154 GLN S 92 GLN S 123 ASN T 92 GLN T 123 ASN U 92 GLN U 123 ASN U 154 GLN V 92 GLN V 123 ASN V 243 ASN W 92 GLN W 123 ASN X 92 GLN X 123 ASN Total number of N/Q/H flips: 58 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7990 moved from start: 0.1691 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.036 61344 Z= 0.191 Angle : 0.549 9.978 83208 Z= 0.292 Chirality : 0.045 0.163 8736 Planarity : 0.005 0.034 10680 Dihedral : 8.349 69.299 8232 Min Nonbonded Distance : 2.033 Molprobity Statistics. All-atom Clashscore : 6.27 Ramachandran Plot: Outliers : 0.01 % Allowed : 2.29 % Favored : 97.70 % Rotamer: Outliers : 5.12 % Allowed : 17.27 % Favored : 77.61 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 9.52 % 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: -1.00 (0.09), residues: 7248 helix: -0.62 (0.10), residues: 2424 sheet: 0.68 (0.12), residues: 1896 loop : -1.55 (0.10), residues: 2928 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.001 TRP E 83 HIS 0.007 0.001 HIS I 251 PHE 0.012 0.002 PHE L 163 TYR 0.018 0.001 TYR L 117 ARG 0.001 0.000 ARG V 57 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 14496 Ramachandran restraints generated. 7248 Oldfield, 0 Emsley, 7248 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 14496 Ramachandran restraints generated. 7248 Oldfield, 0 Emsley, 7248 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1376 residues out of total 6240 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 329 poor density : 1047 time to evaluate : 5.230 Fit side-chains REVERT: A 65 MET cc_start: 0.8293 (mtm) cc_final: 0.7668 (mtp) REVERT: A 88 GLU cc_start: 0.8034 (OUTLIER) cc_final: 0.7184 (mp0) REVERT: A 108 MET cc_start: 0.8269 (mtm) cc_final: 0.7862 (ttm) REVERT: A 220 VAL cc_start: 0.9343 (t) cc_final: 0.9084 (t) REVERT: B 65 MET cc_start: 0.8284 (mtm) cc_final: 0.7654 (mtp) REVERT: B 88 GLU cc_start: 0.8019 (OUTLIER) cc_final: 0.7181 (mp0) REVERT: B 108 MET cc_start: 0.8267 (mtm) cc_final: 0.7858 (ttm) REVERT: B 220 VAL cc_start: 0.9345 (t) cc_final: 0.9085 (t) REVERT: C 65 MET cc_start: 0.8320 (mtm) cc_final: 0.7598 (mtp) REVERT: C 88 GLU cc_start: 0.8015 (OUTLIER) cc_final: 0.7177 (mp0) REVERT: C 108 MET cc_start: 0.8269 (mtm) cc_final: 0.7854 (ttm) REVERT: C 220 VAL cc_start: 0.9347 (t) cc_final: 0.9088 (t) REVERT: D 108 MET cc_start: 0.8255 (mtm) cc_final: 0.7827 (ttm) REVERT: D 220 VAL cc_start: 0.9360 (t) cc_final: 0.9105 (t) REVERT: E 108 MET cc_start: 0.8267 (mtm) cc_final: 0.7856 (ttm) REVERT: E 220 VAL cc_start: 0.9361 (t) cc_final: 0.9104 (t) REVERT: F 88 GLU cc_start: 0.8030 (OUTLIER) cc_final: 0.7176 (mp0) REVERT: F 108 MET cc_start: 0.8250 (mtm) cc_final: 0.7825 (ttm) REVERT: F 220 VAL cc_start: 0.9347 (t) cc_final: 0.9090 (t) REVERT: G 108 MET cc_start: 0.8255 (mtm) cc_final: 0.7823 (ttm) REVERT: G 220 VAL cc_start: 0.9348 (t) cc_final: 0.9091 (t) REVERT: H 65 MET cc_start: 0.8293 (mtm) cc_final: 0.7662 (mtp) REVERT: H 108 MET cc_start: 0.8271 (mtm) cc_final: 0.7857 (ttm) REVERT: H 220 VAL cc_start: 0.9358 (t) cc_final: 0.9101 (t) REVERT: I 88 GLU cc_start: 0.8030 (OUTLIER) cc_final: 0.7201 (mp0) REVERT: I 108 MET cc_start: 0.8246 (mtm) cc_final: 0.7820 (ttm) REVERT: I 220 VAL cc_start: 0.9387 (t) cc_final: 0.9137 (t) REVERT: J 88 GLU cc_start: 0.8025 (OUTLIER) cc_final: 0.7198 (mp0) REVERT: J 108 MET cc_start: 0.8253 (mtm) cc_final: 0.7822 (ttm) REVERT: J 220 VAL cc_start: 0.9385 (t) cc_final: 0.9134 (t) REVERT: K 88 GLU cc_start: 0.8025 (OUTLIER) cc_final: 0.7199 (mp0) REVERT: K 108 MET cc_start: 0.8252 (mtm) cc_final: 0.7823 (ttm) REVERT: K 220 VAL cc_start: 0.9385 (t) cc_final: 0.9138 (t) REVERT: L 88 GLU cc_start: 0.8029 (OUTLIER) cc_final: 0.7195 (mp0) REVERT: L 108 MET cc_start: 0.8252 (mtm) cc_final: 0.7827 (ttm) REVERT: L 220 VAL cc_start: 0.9349 (t) cc_final: 0.9093 (t) REVERT: M 108 MET cc_start: 0.8250 (mtm) cc_final: 0.7821 (ttm) REVERT: M 220 VAL cc_start: 0.9347 (t) cc_final: 0.9089 (t) REVERT: M 247 GLN cc_start: 0.7119 (mt0) cc_final: 0.6862 (mt0) REVERT: N 108 MET cc_start: 0.8273 (mtm) cc_final: 0.7854 (ttm) REVERT: N 220 VAL cc_start: 0.9359 (t) cc_final: 0.9102 (t) REVERT: O 108 MET cc_start: 0.8257 (mtm) cc_final: 0.7836 (ttm) REVERT: O 220 VAL cc_start: 0.9350 (t) cc_final: 0.9094 (t) REVERT: P 88 GLU cc_start: 0.8031 (OUTLIER) cc_final: 0.7181 (mp0) REVERT: P 108 MET cc_start: 0.8250 (mtm) cc_final: 0.7833 (ttm) REVERT: P 220 VAL cc_start: 0.9347 (t) cc_final: 0.9088 (t) REVERT: Q 65 MET cc_start: 0.8295 (mtm) cc_final: 0.7670 (mtp) REVERT: Q 108 MET cc_start: 0.8273 (mtm) cc_final: 0.7857 (ttm) REVERT: Q 220 VAL cc_start: 0.9348 (t) cc_final: 0.9092 (t) REVERT: R 108 MET cc_start: 0.8250 (mtm) cc_final: 0.7832 (ttm) REVERT: R 220 VAL cc_start: 0.9351 (t) cc_final: 0.9092 (t) REVERT: R 247 GLN cc_start: 0.7084 (mt0) cc_final: 0.6776 (mt0) REVERT: S 88 GLU cc_start: 0.8030 (OUTLIER) cc_final: 0.7177 (mp0) REVERT: S 108 MET cc_start: 0.8250 (mtm) cc_final: 0.7832 (ttm) REVERT: S 220 VAL cc_start: 0.9349 (t) cc_final: 0.9091 (t) REVERT: T 108 MET cc_start: 0.8252 (mtm) cc_final: 0.7818 (ttm) REVERT: T 220 VAL cc_start: 0.9346 (t) cc_final: 0.9089 (t) REVERT: T 247 GLN cc_start: 0.7099 (mt0) cc_final: 0.6802 (mt0) REVERT: U 88 GLU cc_start: 0.8032 (OUTLIER) cc_final: 0.7180 (mp0) REVERT: U 108 MET cc_start: 0.8253 (mtm) cc_final: 0.7832 (ttm) REVERT: U 220 VAL cc_start: 0.9357 (t) cc_final: 0.9103 (t) REVERT: U 247 GLN cc_start: 0.7098 (mt0) cc_final: 0.6800 (mt0) REVERT: V 108 MET cc_start: 0.8251 (mtm) cc_final: 0.7821 (ttm) REVERT: V 220 VAL cc_start: 0.9349 (t) cc_final: 0.9090 (t) REVERT: W 65 MET cc_start: 0.8290 (mtm) cc_final: 0.7659 (mtp) REVERT: W 108 MET cc_start: 0.8267 (mtm) cc_final: 0.7853 (ttm) REVERT: W 220 VAL cc_start: 0.9348 (t) cc_final: 0.9091 (t) REVERT: X 108 MET cc_start: 0.8274 (mtm) cc_final: 0.7863 (ttm) REVERT: X 220 VAL cc_start: 0.9348 (t) cc_final: 0.9092 (t) outliers start: 329 outliers final: 234 residues processed: 1281 average time/residue: 1.3102 time to fit residues: 2184.0323 Evaluate side-chains 1288 residues out of total 6240 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 245 poor density : 1043 time to evaluate : 5.181 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 26 VAL Chi-restraints excluded: chain A residue 66 THR Chi-restraints excluded: chain A residue 68 GLU Chi-restraints excluded: chain A residue 71 THR Chi-restraints excluded: chain A residue 78 THR Chi-restraints excluded: chain A residue 88 GLU Chi-restraints excluded: chain A residue 90 HIS Chi-restraints excluded: chain A residue 221 LEU Chi-restraints excluded: chain A residue 257 THR Chi-restraints excluded: chain A residue 282 ASP Chi-restraints excluded: chain B residue 26 VAL Chi-restraints excluded: chain B residue 66 THR Chi-restraints excluded: chain B residue 68 GLU Chi-restraints excluded: chain B residue 71 THR Chi-restraints excluded: chain B residue 78 THR Chi-restraints excluded: chain B residue 88 GLU Chi-restraints excluded: chain B residue 90 HIS Chi-restraints excluded: chain B residue 221 LEU Chi-restraints excluded: chain B residue 257 THR Chi-restraints excluded: chain B residue 282 ASP Chi-restraints excluded: chain C residue 26 VAL Chi-restraints excluded: chain C residue 66 THR Chi-restraints excluded: chain C residue 68 GLU Chi-restraints excluded: chain C residue 71 THR Chi-restraints excluded: chain C residue 78 THR Chi-restraints excluded: chain C residue 88 GLU Chi-restraints excluded: chain C residue 90 HIS Chi-restraints excluded: chain C residue 221 LEU Chi-restraints excluded: chain C residue 257 THR Chi-restraints excluded: chain C residue 282 ASP Chi-restraints excluded: chain D residue 26 VAL Chi-restraints excluded: chain D residue 66 THR Chi-restraints excluded: chain D residue 68 GLU Chi-restraints excluded: chain D residue 71 THR Chi-restraints excluded: chain D residue 78 THR Chi-restraints excluded: chain D residue 88 GLU Chi-restraints excluded: chain D residue 90 HIS Chi-restraints excluded: chain D residue 221 LEU Chi-restraints excluded: chain D residue 257 THR Chi-restraints excluded: chain D residue 282 ASP Chi-restraints excluded: chain E residue 26 VAL Chi-restraints excluded: chain E residue 68 GLU Chi-restraints excluded: chain E residue 71 THR Chi-restraints excluded: chain E residue 78 THR Chi-restraints excluded: chain E residue 88 GLU Chi-restraints excluded: chain E residue 90 HIS Chi-restraints excluded: chain E residue 221 LEU Chi-restraints excluded: chain E residue 257 THR Chi-restraints excluded: chain E residue 282 ASP Chi-restraints excluded: chain F residue 26 VAL Chi-restraints excluded: chain F residue 66 THR Chi-restraints excluded: chain F residue 68 GLU Chi-restraints excluded: chain F residue 71 THR Chi-restraints excluded: chain F residue 78 THR Chi-restraints excluded: chain F residue 88 GLU Chi-restraints excluded: chain F residue 90 HIS Chi-restraints excluded: chain F residue 221 LEU Chi-restraints excluded: chain F residue 257 THR Chi-restraints excluded: chain F residue 282 ASP Chi-restraints excluded: chain G residue 26 VAL Chi-restraints excluded: chain G residue 66 THR Chi-restraints excluded: chain G residue 68 GLU Chi-restraints excluded: chain G residue 71 THR Chi-restraints excluded: chain G residue 78 THR Chi-restraints excluded: chain G residue 88 GLU Chi-restraints excluded: chain G residue 90 HIS Chi-restraints excluded: chain G residue 221 LEU Chi-restraints excluded: chain G residue 257 THR Chi-restraints excluded: chain G residue 282 ASP Chi-restraints excluded: chain H residue 26 VAL Chi-restraints excluded: chain H residue 66 THR Chi-restraints excluded: chain H residue 68 GLU Chi-restraints excluded: chain H residue 71 THR Chi-restraints excluded: chain H residue 78 THR Chi-restraints excluded: chain H residue 88 GLU Chi-restraints excluded: chain H residue 90 HIS Chi-restraints excluded: chain H residue 221 LEU Chi-restraints excluded: chain H residue 257 THR Chi-restraints excluded: chain H residue 282 ASP Chi-restraints excluded: chain I residue 26 VAL Chi-restraints excluded: chain I residue 66 THR Chi-restraints excluded: chain I residue 68 GLU Chi-restraints excluded: chain I residue 71 THR Chi-restraints excluded: chain I residue 78 THR Chi-restraints excluded: chain I residue 88 GLU Chi-restraints excluded: chain I residue 90 HIS Chi-restraints excluded: chain I residue 221 LEU Chi-restraints excluded: chain I residue 257 THR Chi-restraints excluded: chain I residue 282 ASP Chi-restraints excluded: chain J residue 26 VAL Chi-restraints excluded: chain J residue 66 THR Chi-restraints excluded: chain J residue 68 GLU Chi-restraints excluded: chain J residue 71 THR Chi-restraints excluded: chain J residue 78 THR Chi-restraints excluded: chain J residue 88 GLU Chi-restraints excluded: chain J residue 90 HIS Chi-restraints excluded: chain J residue 134 THR Chi-restraints excluded: chain J residue 221 LEU Chi-restraints excluded: chain J residue 257 THR Chi-restraints excluded: chain J residue 282 ASP Chi-restraints excluded: chain K residue 26 VAL Chi-restraints excluded: chain K residue 66 THR Chi-restraints excluded: chain K residue 68 GLU Chi-restraints excluded: chain K residue 71 THR Chi-restraints excluded: chain K residue 78 THR Chi-restraints excluded: chain K residue 88 GLU Chi-restraints excluded: chain K residue 90 HIS Chi-restraints excluded: chain K residue 134 THR Chi-restraints excluded: chain K residue 221 LEU Chi-restraints excluded: chain K residue 257 THR Chi-restraints excluded: chain K residue 282 ASP Chi-restraints excluded: chain L residue 26 VAL Chi-restraints excluded: chain L residue 66 THR Chi-restraints excluded: chain L residue 68 GLU Chi-restraints excluded: chain L residue 71 THR Chi-restraints excluded: chain L residue 78 THR Chi-restraints excluded: chain L residue 88 GLU Chi-restraints excluded: chain L residue 90 HIS Chi-restraints excluded: chain L residue 221 LEU Chi-restraints excluded: chain L residue 257 THR Chi-restraints excluded: chain L residue 282 ASP Chi-restraints excluded: chain M residue 26 VAL Chi-restraints excluded: chain M residue 66 THR Chi-restraints excluded: chain M residue 68 GLU Chi-restraints excluded: chain M residue 71 THR Chi-restraints excluded: chain M residue 78 THR Chi-restraints excluded: chain M residue 88 GLU Chi-restraints excluded: chain M residue 90 HIS Chi-restraints excluded: chain M residue 221 LEU Chi-restraints excluded: chain M residue 244 THR Chi-restraints excluded: chain M residue 257 THR Chi-restraints excluded: chain M residue 282 ASP Chi-restraints excluded: chain N residue 26 VAL Chi-restraints excluded: chain N residue 66 THR Chi-restraints excluded: chain N residue 68 GLU Chi-restraints excluded: chain N residue 71 THR Chi-restraints excluded: chain N residue 78 THR Chi-restraints excluded: chain N residue 88 GLU Chi-restraints excluded: chain N residue 90 HIS Chi-restraints excluded: chain N residue 221 LEU Chi-restraints excluded: chain N residue 257 THR Chi-restraints excluded: chain N residue 282 ASP Chi-restraints excluded: chain O residue 26 VAL Chi-restraints excluded: chain O residue 68 GLU Chi-restraints excluded: chain O residue 71 THR Chi-restraints excluded: chain O residue 78 THR Chi-restraints excluded: chain O residue 88 GLU Chi-restraints excluded: chain O residue 90 HIS Chi-restraints excluded: chain O residue 221 LEU Chi-restraints excluded: chain O residue 244 THR Chi-restraints excluded: chain O residue 257 THR Chi-restraints excluded: chain O residue 282 ASP Chi-restraints excluded: chain P residue 26 VAL Chi-restraints excluded: chain P residue 66 THR Chi-restraints excluded: chain P residue 68 GLU Chi-restraints excluded: chain P residue 71 THR Chi-restraints excluded: chain P residue 78 THR Chi-restraints excluded: chain P residue 88 GLU Chi-restraints excluded: chain P residue 90 HIS Chi-restraints excluded: chain P residue 134 THR Chi-restraints excluded: chain P residue 221 LEU Chi-restraints excluded: chain P residue 257 THR Chi-restraints excluded: chain P residue 282 ASP Chi-restraints excluded: chain Q residue 26 VAL Chi-restraints excluded: chain Q residue 66 THR Chi-restraints excluded: chain Q residue 68 GLU Chi-restraints excluded: chain Q residue 71 THR Chi-restraints excluded: chain Q residue 78 THR Chi-restraints excluded: chain Q residue 88 GLU Chi-restraints excluded: chain Q residue 90 HIS Chi-restraints excluded: chain Q residue 221 LEU Chi-restraints excluded: chain Q residue 257 THR Chi-restraints excluded: chain Q residue 282 ASP Chi-restraints excluded: chain R residue 26 VAL Chi-restraints excluded: chain R residue 66 THR Chi-restraints excluded: chain R residue 68 GLU Chi-restraints excluded: chain R residue 71 THR Chi-restraints excluded: chain R residue 78 THR Chi-restraints excluded: chain R residue 88 GLU Chi-restraints excluded: chain R residue 90 HIS Chi-restraints excluded: chain R residue 221 LEU Chi-restraints excluded: chain R residue 257 THR Chi-restraints excluded: chain R residue 282 ASP Chi-restraints excluded: chain S residue 26 VAL Chi-restraints excluded: chain S residue 66 THR Chi-restraints excluded: chain S residue 68 GLU Chi-restraints excluded: chain S residue 71 THR Chi-restraints excluded: chain S residue 78 THR Chi-restraints excluded: chain S residue 88 GLU Chi-restraints excluded: chain S residue 90 HIS Chi-restraints excluded: chain S residue 134 THR Chi-restraints excluded: chain S residue 221 LEU Chi-restraints excluded: chain S residue 257 THR Chi-restraints excluded: chain S residue 282 ASP Chi-restraints excluded: chain T residue 26 VAL Chi-restraints excluded: chain T residue 66 THR Chi-restraints excluded: chain T residue 68 GLU Chi-restraints excluded: chain T residue 71 THR Chi-restraints excluded: chain T residue 78 THR Chi-restraints excluded: chain T residue 88 GLU Chi-restraints excluded: chain T residue 90 HIS Chi-restraints excluded: chain T residue 221 LEU Chi-restraints excluded: chain T residue 244 THR Chi-restraints excluded: chain T residue 257 THR Chi-restraints excluded: chain T residue 282 ASP Chi-restraints excluded: chain U residue 26 VAL Chi-restraints excluded: chain U residue 66 THR Chi-restraints excluded: chain U residue 68 GLU Chi-restraints excluded: chain U residue 71 THR Chi-restraints excluded: chain U residue 78 THR Chi-restraints excluded: chain U residue 88 GLU Chi-restraints excluded: chain U residue 90 HIS Chi-restraints excluded: chain U residue 221 LEU Chi-restraints excluded: chain U residue 257 THR Chi-restraints excluded: chain U residue 282 ASP Chi-restraints excluded: chain V residue 26 VAL Chi-restraints excluded: chain V residue 66 THR Chi-restraints excluded: chain V residue 68 GLU Chi-restraints excluded: chain V residue 71 THR Chi-restraints excluded: chain V residue 78 THR Chi-restraints excluded: chain V residue 88 GLU Chi-restraints excluded: chain V residue 90 HIS Chi-restraints excluded: chain V residue 221 LEU Chi-restraints excluded: chain V residue 257 THR Chi-restraints excluded: chain V residue 282 ASP Chi-restraints excluded: chain W residue 26 VAL Chi-restraints excluded: chain W residue 66 THR Chi-restraints excluded: chain W residue 68 GLU Chi-restraints excluded: chain W residue 71 THR Chi-restraints excluded: chain W residue 78 THR Chi-restraints excluded: chain W residue 88 GLU Chi-restraints excluded: chain W residue 90 HIS Chi-restraints excluded: chain W residue 221 LEU Chi-restraints excluded: chain W residue 257 THR Chi-restraints excluded: chain W residue 282 ASP Chi-restraints excluded: chain X residue 26 VAL Chi-restraints excluded: chain X residue 66 THR Chi-restraints excluded: chain X residue 68 GLU Chi-restraints excluded: chain X residue 71 THR Chi-restraints excluded: chain X residue 78 THR Chi-restraints excluded: chain X residue 88 GLU Chi-restraints excluded: chain X residue 90 HIS Chi-restraints excluded: chain X residue 221 LEU Chi-restraints excluded: chain X residue 257 THR Chi-restraints excluded: chain X residue 282 ASP Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 720 random chunks: chunk 671 optimal weight: 0.9990 chunk 78 optimal weight: 6.9990 chunk 396 optimal weight: 9.9990 chunk 508 optimal weight: 0.8980 chunk 394 optimal weight: 0.7980 chunk 586 optimal weight: 0.9980 chunk 389 optimal weight: 0.9980 chunk 693 optimal weight: 0.0870 chunk 434 optimal weight: 1.9990 chunk 423 optimal weight: 5.9990 chunk 320 optimal weight: 9.9990 overall best weight: 0.7558 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 92 GLN A 123 ASN ** A 247 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 92 GLN B 123 ASN ** B 247 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 92 GLN C 123 ASN D 92 GLN D 123 ASN D 223 ASN ** D 247 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 92 GLN E 123 ASN ** E 247 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 92 GLN F 123 ASN ** F 247 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 92 GLN G 123 ASN H 92 GLN H 123 ASN H 154 GLN I 92 GLN I 123 ASN J 92 GLN J 123 ASN ** J 247 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 92 GLN K 123 ASN L 92 GLN L 123 ASN L 223 ASN M 92 GLN M 123 ASN N 92 GLN N 123 ASN O 92 GLN O 123 ASN P 92 GLN P 123 ASN Q 92 GLN Q 123 ASN Q 243 ASN R 92 GLN R 123 ASN S 92 GLN S 123 ASN T 92 GLN T 123 ASN T 243 ASN U 92 GLN U 123 ASN V 92 GLN V 123 ASN V 243 ASN W 92 GLN W 123 ASN X 92 GLN X 123 ASN Total number of N/Q/H flips: 54 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7948 moved from start: 0.1966 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.032 61344 Z= 0.140 Angle : 0.511 9.819 83208 Z= 0.270 Chirality : 0.044 0.163 8736 Planarity : 0.004 0.033 10680 Dihedral : 7.993 68.566 8232 Min Nonbonded Distance : 2.100 Molprobity Statistics. All-atom Clashscore : 6.95 Ramachandran Plot: Outliers : 0.01 % Allowed : 1.42 % Favored : 98.57 % Rotamer: Outliers : 2.69 % Allowed : 20.46 % Favored : 76.85 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 9.52 % 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: -0.76 (0.09), residues: 7248 helix: -0.45 (0.10), residues: 2424 sheet: 0.82 (0.12), residues: 1872 loop : -1.37 (0.11), residues: 2952 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.001 TRP F 83 HIS 0.005 0.001 HIS M 251 PHE 0.010 0.001 PHE L 163 TYR 0.018 0.001 TYR L 117 ARG 0.001 0.000 ARG A 57 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 14496 Ramachandran restraints generated. 7248 Oldfield, 0 Emsley, 7248 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 14496 Ramachandran restraints generated. 7248 Oldfield, 0 Emsley, 7248 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1224 residues out of total 6240 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 173 poor density : 1051 time to evaluate : 5.249 Fit side-chains REVERT: A 65 MET cc_start: 0.8312 (mtm) cc_final: 0.7736 (mtp) REVERT: A 88 GLU cc_start: 0.7997 (OUTLIER) cc_final: 0.7209 (mp0) REVERT: A 108 MET cc_start: 0.8251 (mtm) cc_final: 0.7846 (ttm) REVERT: A 220 VAL cc_start: 0.9357 (t) cc_final: 0.9095 (t) REVERT: B 65 MET cc_start: 0.8306 (mtm) cc_final: 0.7724 (mtp) REVERT: B 88 GLU cc_start: 0.8006 (OUTLIER) cc_final: 0.7216 (mp0) REVERT: B 108 MET cc_start: 0.8244 (mtm) cc_final: 0.7843 (ttm) REVERT: B 220 VAL cc_start: 0.9358 (t) cc_final: 0.9093 (t) REVERT: C 65 MET cc_start: 0.8289 (mtm) cc_final: 0.7565 (mtp) REVERT: C 88 GLU cc_start: 0.8001 (OUTLIER) cc_final: 0.7213 (mp0) REVERT: C 108 MET cc_start: 0.8250 (mtm) cc_final: 0.7844 (ttm) REVERT: C 220 VAL cc_start: 0.9359 (t) cc_final: 0.9096 (t) REVERT: D 65 MET cc_start: 0.8248 (mtm) cc_final: 0.7625 (mtp) REVERT: D 88 GLU cc_start: 0.7990 (OUTLIER) cc_final: 0.7158 (mp0) REVERT: D 108 MET cc_start: 0.8237 (mtm) cc_final: 0.7833 (ttm) REVERT: D 220 VAL cc_start: 0.9359 (t) cc_final: 0.9097 (t) REVERT: E 65 MET cc_start: 0.8248 (mtm) cc_final: 0.7634 (mtp) REVERT: E 88 GLU cc_start: 0.7997 (OUTLIER) cc_final: 0.7185 (mp0) REVERT: E 108 MET cc_start: 0.8242 (mtm) cc_final: 0.7841 (ttm) REVERT: E 220 VAL cc_start: 0.9362 (t) cc_final: 0.9100 (t) REVERT: F 65 MET cc_start: 0.8242 (mtm) cc_final: 0.7625 (mtp) REVERT: F 88 GLU cc_start: 0.7993 (OUTLIER) cc_final: 0.7179 (mp0) REVERT: F 108 MET cc_start: 0.8240 (mtm) cc_final: 0.7836 (ttm) REVERT: F 220 VAL cc_start: 0.9359 (t) cc_final: 0.9098 (t) REVERT: G 65 MET cc_start: 0.8270 (mtm) cc_final: 0.7647 (mtp) REVERT: G 88 GLU cc_start: 0.7990 (OUTLIER) cc_final: 0.7159 (mp0) REVERT: G 108 MET cc_start: 0.8239 (mtm) cc_final: 0.7826 (ttm) REVERT: G 220 VAL cc_start: 0.9361 (t) cc_final: 0.9102 (t) REVERT: H 65 MET cc_start: 0.8314 (mtm) cc_final: 0.7733 (mtp) REVERT: H 88 GLU cc_start: 0.7981 (OUTLIER) cc_final: 0.7150 (mp0) REVERT: H 108 MET cc_start: 0.8244 (mtm) cc_final: 0.7848 (ttm) REVERT: H 220 VAL cc_start: 0.9356 (t) cc_final: 0.9094 (t) REVERT: I 65 MET cc_start: 0.8228 (mtm) cc_final: 0.7616 (mtp) REVERT: I 88 GLU cc_start: 0.7995 (OUTLIER) cc_final: 0.7207 (mp0) REVERT: I 108 MET cc_start: 0.8228 (mtm) cc_final: 0.7825 (ttm) REVERT: I 220 VAL cc_start: 0.9363 (t) cc_final: 0.9104 (t) REVERT: J 65 MET cc_start: 0.8256 (mtm) cc_final: 0.7633 (mtp) REVERT: J 88 GLU cc_start: 0.7988 (OUTLIER) cc_final: 0.7203 (mp0) REVERT: J 108 MET cc_start: 0.8236 (mtm) cc_final: 0.7822 (ttm) REVERT: J 220 VAL cc_start: 0.9361 (t) cc_final: 0.9104 (t) REVERT: K 65 MET cc_start: 0.8241 (mtm) cc_final: 0.7615 (mtp) REVERT: K 88 GLU cc_start: 0.7988 (OUTLIER) cc_final: 0.7201 (mp0) REVERT: K 108 MET cc_start: 0.8235 (mtm) cc_final: 0.7823 (ttm) REVERT: K 220 VAL cc_start: 0.9361 (t) cc_final: 0.9106 (t) REVERT: L 65 MET cc_start: 0.8247 (mtm) cc_final: 0.7620 (mtp) REVERT: L 88 GLU cc_start: 0.7988 (OUTLIER) cc_final: 0.7200 (mp0) REVERT: L 108 MET cc_start: 0.8238 (mtm) cc_final: 0.7829 (ttm) REVERT: L 220 VAL cc_start: 0.9361 (t) cc_final: 0.9100 (t) REVERT: M 65 MET cc_start: 0.8235 (mtm) cc_final: 0.7604 (mtp) REVERT: M 88 GLU cc_start: 0.7992 (OUTLIER) cc_final: 0.7158 (mp0) REVERT: M 108 MET cc_start: 0.8235 (mtm) cc_final: 0.7828 (ttm) REVERT: M 220 VAL cc_start: 0.9360 (t) cc_final: 0.9097 (t) REVERT: N 88 GLU cc_start: 0.7988 (OUTLIER) cc_final: 0.7178 (mp0) REVERT: N 108 MET cc_start: 0.8248 (mtm) cc_final: 0.7839 (ttm) REVERT: N 220 VAL cc_start: 0.9358 (t) cc_final: 0.9096 (t) REVERT: O 65 MET cc_start: 0.8253 (mtm) cc_final: 0.7654 (mtp) REVERT: O 88 GLU cc_start: 0.7992 (OUTLIER) cc_final: 0.7185 (mp0) REVERT: O 108 MET cc_start: 0.8252 (mtm) cc_final: 0.7840 (ttm) REVERT: O 220 VAL cc_start: 0.9362 (t) cc_final: 0.9102 (t) REVERT: P 65 MET cc_start: 0.8246 (mtm) cc_final: 0.7644 (mtp) REVERT: P 88 GLU cc_start: 0.7992 (OUTLIER) cc_final: 0.7183 (mp0) REVERT: P 108 MET cc_start: 0.8238 (mtm) cc_final: 0.7837 (ttm) REVERT: P 220 VAL cc_start: 0.9362 (t) cc_final: 0.9099 (t) REVERT: Q 65 MET cc_start: 0.8316 (mtm) cc_final: 0.7692 (mtp) REVERT: Q 88 GLU cc_start: 0.7989 (OUTLIER) cc_final: 0.7157 (mp0) REVERT: Q 108 MET cc_start: 0.8246 (mtm) cc_final: 0.7840 (ttm) REVERT: Q 220 VAL cc_start: 0.9360 (t) cc_final: 0.9098 (t) REVERT: Q 247 GLN cc_start: 0.7031 (mt0) cc_final: 0.6726 (mt0) REVERT: R 65 MET cc_start: 0.8240 (mtm) cc_final: 0.7631 (mtp) REVERT: R 88 GLU cc_start: 0.7993 (OUTLIER) cc_final: 0.7184 (mp0) REVERT: R 108 MET cc_start: 0.8246 (mtm) cc_final: 0.7836 (ttm) REVERT: R 220 VAL cc_start: 0.9362 (t) cc_final: 0.9101 (t) REVERT: S 88 GLU cc_start: 0.7993 (OUTLIER) cc_final: 0.7181 (mp0) REVERT: S 108 MET cc_start: 0.8236 (mtm) cc_final: 0.7832 (ttm) REVERT: S 220 VAL cc_start: 0.9361 (t) cc_final: 0.9094 (t) REVERT: T 65 MET cc_start: 0.8260 (mtm) cc_final: 0.7626 (mtp) REVERT: T 88 GLU cc_start: 0.7986 (OUTLIER) cc_final: 0.7153 (mp0) REVERT: T 108 MET cc_start: 0.8238 (mtm) cc_final: 0.7826 (ttm) REVERT: T 220 VAL cc_start: 0.9359 (t) cc_final: 0.9098 (t) REVERT: U 65 MET cc_start: 0.8239 (mtm) cc_final: 0.7632 (mtp) REVERT: U 88 GLU cc_start: 0.7993 (OUTLIER) cc_final: 0.7182 (mp0) REVERT: U 108 MET cc_start: 0.8241 (mtm) cc_final: 0.7830 (ttm) REVERT: U 220 VAL cc_start: 0.9357 (t) cc_final: 0.9095 (t) REVERT: V 65 MET cc_start: 0.8225 (mtm) cc_final: 0.7617 (mtp) REVERT: V 88 GLU cc_start: 0.7993 (OUTLIER) cc_final: 0.7157 (mp0) REVERT: V 108 MET cc_start: 0.8234 (mtm) cc_final: 0.7827 (ttm) REVERT: V 220 VAL cc_start: 0.9360 (t) cc_final: 0.9101 (t) REVERT: W 65 MET cc_start: 0.8311 (mtm) cc_final: 0.7690 (mtp) REVERT: W 88 GLU cc_start: 0.7989 (OUTLIER) cc_final: 0.7156 (mp0) REVERT: W 108 MET cc_start: 0.8244 (mtm) cc_final: 0.7836 (ttm) REVERT: W 220 VAL cc_start: 0.9360 (t) cc_final: 0.9100 (t) REVERT: X 65 MET cc_start: 0.8240 (mtm) cc_final: 0.7627 (mtp) REVERT: X 88 GLU cc_start: 0.7992 (OUTLIER) cc_final: 0.7184 (mp0) REVERT: X 108 MET cc_start: 0.8249 (mtm) cc_final: 0.7846 (ttm) REVERT: X 220 VAL cc_start: 0.9361 (t) cc_final: 0.9101 (t) outliers start: 173 outliers final: 112 residues processed: 1154 average time/residue: 1.4114 time to fit residues: 2085.1543 Evaluate side-chains 1199 residues out of total 6240 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 136 poor density : 1063 time to evaluate : 5.140 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 66 THR Chi-restraints excluded: chain A residue 68 GLU Chi-restraints excluded: chain A residue 71 THR Chi-restraints excluded: chain A residue 88 GLU Chi-restraints excluded: chain A residue 90 HIS Chi-restraints excluded: chain A residue 282 ASP Chi-restraints excluded: chain B residue 66 THR Chi-restraints excluded: chain B residue 68 GLU Chi-restraints excluded: chain B residue 71 THR Chi-restraints excluded: chain B residue 88 GLU Chi-restraints excluded: chain B residue 90 HIS Chi-restraints excluded: chain B residue 282 ASP Chi-restraints excluded: chain C residue 66 THR Chi-restraints excluded: chain C residue 68 GLU Chi-restraints excluded: chain C residue 71 THR Chi-restraints excluded: chain C residue 88 GLU Chi-restraints excluded: chain C residue 90 HIS Chi-restraints excluded: chain C residue 282 ASP Chi-restraints excluded: chain D residue 26 VAL Chi-restraints excluded: chain D residue 66 THR Chi-restraints excluded: chain D residue 68 GLU Chi-restraints excluded: chain D residue 71 THR Chi-restraints excluded: chain D residue 88 GLU Chi-restraints excluded: chain D residue 90 HIS Chi-restraints excluded: chain D residue 282 ASP Chi-restraints excluded: chain E residue 66 THR Chi-restraints excluded: chain E residue 68 GLU Chi-restraints excluded: chain E residue 71 THR Chi-restraints excluded: chain E residue 88 GLU Chi-restraints excluded: chain E residue 90 HIS Chi-restraints excluded: chain E residue 282 ASP Chi-restraints excluded: chain F residue 66 THR Chi-restraints excluded: chain F residue 68 GLU Chi-restraints excluded: chain F residue 71 THR Chi-restraints excluded: chain F residue 88 GLU Chi-restraints excluded: chain F residue 90 HIS Chi-restraints excluded: chain F residue 282 ASP Chi-restraints excluded: chain G residue 26 VAL Chi-restraints excluded: chain G residue 66 THR Chi-restraints excluded: chain G residue 68 GLU Chi-restraints excluded: chain G residue 88 GLU Chi-restraints excluded: chain G residue 90 HIS Chi-restraints excluded: chain G residue 282 ASP Chi-restraints excluded: chain H residue 66 THR Chi-restraints excluded: chain H residue 68 GLU Chi-restraints excluded: chain H residue 71 THR Chi-restraints excluded: chain H residue 88 GLU Chi-restraints excluded: chain H residue 90 HIS Chi-restraints excluded: chain H residue 282 ASP Chi-restraints excluded: chain I residue 68 GLU Chi-restraints excluded: chain I residue 71 THR Chi-restraints excluded: chain I residue 88 GLU Chi-restraints excluded: chain I residue 90 HIS Chi-restraints excluded: chain I residue 282 ASP Chi-restraints excluded: chain J residue 68 GLU Chi-restraints excluded: chain J residue 71 THR Chi-restraints excluded: chain J residue 88 GLU Chi-restraints excluded: chain J residue 90 HIS Chi-restraints excluded: chain J residue 282 ASP Chi-restraints excluded: chain K residue 68 GLU Chi-restraints excluded: chain K residue 71 THR Chi-restraints excluded: chain K residue 88 GLU Chi-restraints excluded: chain K residue 90 HIS Chi-restraints excluded: chain K residue 282 ASP Chi-restraints excluded: chain L residue 68 GLU Chi-restraints excluded: chain L residue 88 GLU Chi-restraints excluded: chain L residue 90 HIS Chi-restraints excluded: chain L residue 282 ASP Chi-restraints excluded: chain M residue 26 VAL Chi-restraints excluded: chain M residue 66 THR Chi-restraints excluded: chain M residue 68 GLU Chi-restraints excluded: chain M residue 88 GLU Chi-restraints excluded: chain M residue 90 HIS Chi-restraints excluded: chain M residue 244 THR Chi-restraints excluded: chain M residue 282 ASP Chi-restraints excluded: chain N residue 66 THR Chi-restraints excluded: chain N residue 68 GLU Chi-restraints excluded: chain N residue 88 GLU Chi-restraints excluded: chain N residue 90 HIS Chi-restraints excluded: chain N residue 282 ASP Chi-restraints excluded: chain O residue 66 THR Chi-restraints excluded: chain O residue 68 GLU Chi-restraints excluded: chain O residue 71 THR Chi-restraints excluded: chain O residue 88 GLU Chi-restraints excluded: chain O residue 90 HIS Chi-restraints excluded: chain O residue 282 ASP Chi-restraints excluded: chain P residue 66 THR Chi-restraints excluded: chain P residue 68 GLU Chi-restraints excluded: chain P residue 71 THR Chi-restraints excluded: chain P residue 88 GLU Chi-restraints excluded: chain P residue 90 HIS Chi-restraints excluded: chain P residue 282 ASP Chi-restraints excluded: chain Q residue 66 THR Chi-restraints excluded: chain Q residue 68 GLU Chi-restraints excluded: chain Q residue 71 THR Chi-restraints excluded: chain Q residue 88 GLU Chi-restraints excluded: chain Q residue 90 HIS Chi-restraints excluded: chain Q residue 282 ASP Chi-restraints excluded: chain R residue 66 THR Chi-restraints excluded: chain R residue 68 GLU Chi-restraints excluded: chain R residue 88 GLU Chi-restraints excluded: chain R residue 90 HIS Chi-restraints excluded: chain R residue 282 ASP Chi-restraints excluded: chain S residue 66 THR Chi-restraints excluded: chain S residue 68 GLU Chi-restraints excluded: chain S residue 88 GLU Chi-restraints excluded: chain S residue 90 HIS Chi-restraints excluded: chain S residue 282 ASP Chi-restraints excluded: chain T residue 66 THR Chi-restraints excluded: chain T residue 68 GLU Chi-restraints excluded: chain T residue 88 GLU Chi-restraints excluded: chain T residue 90 HIS Chi-restraints excluded: chain T residue 244 THR Chi-restraints excluded: chain T residue 282 ASP Chi-restraints excluded: chain U residue 66 THR Chi-restraints excluded: chain U residue 68 GLU Chi-restraints excluded: chain U residue 71 THR Chi-restraints excluded: chain U residue 88 GLU Chi-restraints excluded: chain U residue 90 HIS Chi-restraints excluded: chain U residue 282 ASP Chi-restraints excluded: chain V residue 66 THR Chi-restraints excluded: chain V residue 68 GLU Chi-restraints excluded: chain V residue 88 GLU Chi-restraints excluded: chain V residue 90 HIS Chi-restraints excluded: chain V residue 282 ASP Chi-restraints excluded: chain W residue 66 THR Chi-restraints excluded: chain W residue 68 GLU Chi-restraints excluded: chain W residue 71 THR Chi-restraints excluded: chain W residue 88 GLU Chi-restraints excluded: chain W residue 90 HIS Chi-restraints excluded: chain W residue 282 ASP Chi-restraints excluded: chain X residue 66 THR Chi-restraints excluded: chain X residue 68 GLU Chi-restraints excluded: chain X residue 88 GLU Chi-restraints excluded: chain X residue 90 HIS Chi-restraints excluded: chain X residue 282 ASP Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 720 random chunks: chunk 429 optimal weight: 4.9990 chunk 277 optimal weight: 1.9990 chunk 414 optimal weight: 2.9990 chunk 209 optimal weight: 0.8980 chunk 136 optimal weight: 9.9990 chunk 134 optimal weight: 8.9990 chunk 441 optimal weight: 1.9990 chunk 472 optimal weight: 10.0000 chunk 343 optimal weight: 8.9990 chunk 64 optimal weight: 0.7980 chunk 545 optimal weight: 5.9990 overall best weight: 1.7386 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 92 GLN A 123 ASN A 154 GLN ** A 247 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 92 GLN B 123 ASN ** B 247 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 92 GLN C 123 ASN D 92 GLN D 123 ASN ** D 247 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 92 GLN ** E 123 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 247 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 92 GLN F 123 ASN ** F 247 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 92 GLN ** G 123 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 92 GLN ** H 123 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 154 GLN H 243 ASN I 92 GLN I 123 ASN J 92 GLN J 123 ASN J 154 GLN ** J 247 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 92 GLN K 123 ASN L 92 GLN L 123 ASN ** L 246 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 92 GLN ** M 123 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 92 GLN ** N 123 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 92 GLN ** O 123 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** P 92 GLN P 123 ASN Q 92 GLN ** Q 123 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 243 ASN R 92 GLN ** R 123 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 154 GLN S 92 GLN S 123 ASN T 92 GLN ** T 123 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** T 243 ASN U 92 GLN U 123 ASN V 92 GLN ** V 123 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** W 92 GLN ** W 123 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** X 92 GLN ** X 123 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 43 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7977 moved from start: 0.1933 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.043 61344 Z= 0.212 Angle : 0.576 9.942 83208 Z= 0.306 Chirality : 0.045 0.162 8736 Planarity : 0.005 0.033 10680 Dihedral : 7.905 68.442 8184 Min Nonbonded Distance : 2.064 Molprobity Statistics. All-atom Clashscore : 6.72 Ramachandran Plot: Outliers : 0.01 % Allowed : 2.04 % Favored : 97.94 % Rotamer: Outliers : 3.02 % Allowed : 20.63 % Favored : 76.35 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 9.52 % 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: -0.73 (0.09), residues: 7248 helix: -0.42 (0.10), residues: 2424 sheet: 0.76 (0.12), residues: 1896 loop : -1.30 (0.11), residues: 2928 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP C 83 HIS 0.007 0.001 HIS U 251 PHE 0.013 0.002 PHE G 163 TYR 0.015 0.001 TYR L 117 ARG 0.001 0.000 ARG M 57 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 14496 Ramachandran restraints generated. 7248 Oldfield, 0 Emsley, 7248 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 14496 Ramachandran restraints generated. 7248 Oldfield, 0 Emsley, 7248 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1240 residues out of total 6240 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 194 poor density : 1046 time to evaluate : 5.286 Fit side-chains REVERT: A 65 MET cc_start: 0.8307 (mtm) cc_final: 0.7683 (mtp) REVERT: A 88 GLU cc_start: 0.7991 (OUTLIER) cc_final: 0.7243 (mp0) REVERT: A 108 MET cc_start: 0.8245 (mtm) cc_final: 0.7823 (ttm) REVERT: A 220 VAL cc_start: 0.9361 (t) cc_final: 0.9095 (t) REVERT: B 65 MET cc_start: 0.8300 (mtm) cc_final: 0.7674 (mtp) REVERT: B 88 GLU cc_start: 0.8017 (OUTLIER) cc_final: 0.7256 (mp0) REVERT: B 108 MET cc_start: 0.8246 (mtm) cc_final: 0.7817 (ttm) REVERT: B 220 VAL cc_start: 0.9302 (t) cc_final: 0.9017 (t) REVERT: C 65 MET cc_start: 0.8335 (mtm) cc_final: 0.7616 (mtp) REVERT: C 88 GLU cc_start: 0.8015 (OUTLIER) cc_final: 0.7254 (mp0) REVERT: C 108 MET cc_start: 0.8251 (mtm) cc_final: 0.7817 (ttm) REVERT: C 220 VAL cc_start: 0.9305 (t) cc_final: 0.9018 (t) REVERT: D 88 GLU cc_start: 0.8008 (OUTLIER) cc_final: 0.7252 (mp0) REVERT: D 108 MET cc_start: 0.8222 (mtm) cc_final: 0.7783 (ttm) REVERT: D 220 VAL cc_start: 0.9360 (t) cc_final: 0.9099 (t) REVERT: E 88 GLU cc_start: 0.8015 (OUTLIER) cc_final: 0.7255 (mp0) REVERT: E 108 MET cc_start: 0.8243 (mtm) cc_final: 0.7813 (ttm) REVERT: E 220 VAL cc_start: 0.9362 (t) cc_final: 0.9098 (t) REVERT: F 88 GLU cc_start: 0.7989 (OUTLIER) cc_final: 0.7237 (mp0) REVERT: F 108 MET cc_start: 0.8235 (mtm) cc_final: 0.7805 (ttm) REVERT: F 220 VAL cc_start: 0.9362 (t) cc_final: 0.9100 (t) REVERT: G 88 GLU cc_start: 0.8011 (OUTLIER) cc_final: 0.7246 (mp0) REVERT: G 108 MET cc_start: 0.8223 (mtm) cc_final: 0.7777 (ttm) REVERT: G 220 VAL cc_start: 0.9361 (t) cc_final: 0.9098 (t) REVERT: H 65 MET cc_start: 0.8309 (mtm) cc_final: 0.7678 (mtp) REVERT: H 88 GLU cc_start: 0.7998 (OUTLIER) cc_final: 0.7243 (mp0) REVERT: H 108 MET cc_start: 0.8245 (mtm) cc_final: 0.7820 (ttm) REVERT: H 220 VAL cc_start: 0.9364 (t) cc_final: 0.9102 (t) REVERT: I 88 GLU cc_start: 0.7990 (OUTLIER) cc_final: 0.7238 (mp0) REVERT: I 108 MET cc_start: 0.8212 (mtm) cc_final: 0.7771 (ttm) REVERT: I 220 VAL cc_start: 0.9382 (t) cc_final: 0.9126 (t) REVERT: J 88 GLU cc_start: 0.7983 (OUTLIER) cc_final: 0.7236 (mp0) REVERT: J 108 MET cc_start: 0.8218 (mtm) cc_final: 0.7774 (ttm) REVERT: J 220 VAL cc_start: 0.9381 (t) cc_final: 0.9125 (t) REVERT: K 88 GLU cc_start: 0.7984 (OUTLIER) cc_final: 0.7237 (mp0) REVERT: K 108 MET cc_start: 0.8219 (mtm) cc_final: 0.7771 (ttm) REVERT: K 220 VAL cc_start: 0.9360 (t) cc_final: 0.9103 (t) REVERT: L 88 GLU cc_start: 0.7983 (OUTLIER) cc_final: 0.7235 (mp0) REVERT: L 108 MET cc_start: 0.8220 (mtm) cc_final: 0.7781 (ttm) REVERT: L 220 VAL cc_start: 0.9357 (t) cc_final: 0.9097 (t) REVERT: M 88 GLU cc_start: 0.8011 (OUTLIER) cc_final: 0.7248 (mp0) REVERT: M 108 MET cc_start: 0.8220 (mtm) cc_final: 0.7776 (ttm) REVERT: M 220 VAL cc_start: 0.9362 (t) cc_final: 0.9095 (t) REVERT: N 88 GLU cc_start: 0.8006 (OUTLIER) cc_final: 0.7245 (mp0) REVERT: N 108 MET cc_start: 0.8244 (mtm) cc_final: 0.7811 (ttm) REVERT: N 220 VAL cc_start: 0.9366 (t) cc_final: 0.9102 (t) REVERT: O 88 GLU cc_start: 0.8014 (OUTLIER) cc_final: 0.7253 (mp0) REVERT: O 108 MET cc_start: 0.8248 (mtm) cc_final: 0.7807 (ttm) REVERT: O 220 VAL cc_start: 0.9360 (t) cc_final: 0.9098 (t) REVERT: P 88 GLU cc_start: 0.7992 (OUTLIER) cc_final: 0.7239 (mp0) REVERT: P 108 MET cc_start: 0.8238 (mtm) cc_final: 0.7810 (ttm) REVERT: P 220 VAL cc_start: 0.9365 (t) cc_final: 0.9102 (t) REVERT: Q 88 GLU cc_start: 0.8012 (OUTLIER) cc_final: 0.7250 (mp0) REVERT: Q 108 MET cc_start: 0.8247 (mtm) cc_final: 0.7814 (ttm) REVERT: Q 220 VAL cc_start: 0.9363 (t) cc_final: 0.9099 (t) REVERT: Q 247 GLN cc_start: 0.7070 (mt0) cc_final: 0.6796 (mt0) REVERT: R 88 GLU cc_start: 0.8016 (OUTLIER) cc_final: 0.7253 (mp0) REVERT: R 108 MET cc_start: 0.8244 (mtm) cc_final: 0.7802 (ttm) REVERT: R 220 VAL cc_start: 0.9362 (t) cc_final: 0.9097 (t) REVERT: R 247 GLN cc_start: 0.7070 (mt0) cc_final: 0.6824 (mt0) REVERT: S 88 GLU cc_start: 0.7991 (OUTLIER) cc_final: 0.7239 (mp0) REVERT: S 108 MET cc_start: 0.8240 (mtm) cc_final: 0.7809 (ttm) REVERT: S 220 VAL cc_start: 0.9365 (t) cc_final: 0.9100 (t) REVERT: T 88 GLU cc_start: 0.8008 (OUTLIER) cc_final: 0.7245 (mp0) REVERT: T 108 MET cc_start: 0.8222 (mtm) cc_final: 0.7776 (ttm) REVERT: T 220 VAL cc_start: 0.9358 (t) cc_final: 0.9096 (t) REVERT: T 247 GLN cc_start: 0.7106 (mt0) cc_final: 0.6847 (mt0) REVERT: U 88 GLU cc_start: 0.7993 (OUTLIER) cc_final: 0.7239 (mp0) REVERT: U 108 MET cc_start: 0.8240 (mtm) cc_final: 0.7806 (ttm) REVERT: U 220 VAL cc_start: 0.9361 (t) cc_final: 0.9097 (t) REVERT: U 247 GLN cc_start: 0.7082 (mt0) cc_final: 0.6833 (mt0) REVERT: V 88 GLU cc_start: 0.8013 (OUTLIER) cc_final: 0.7248 (mp0) REVERT: V 108 MET cc_start: 0.8218 (mtm) cc_final: 0.7771 (ttm) REVERT: V 220 VAL cc_start: 0.9360 (t) cc_final: 0.9096 (t) REVERT: W 65 MET cc_start: 0.8320 (mtm) cc_final: 0.7672 (mtp) REVERT: W 88 GLU cc_start: 0.8012 (OUTLIER) cc_final: 0.7247 (mp0) REVERT: W 108 MET cc_start: 0.8241 (mtm) cc_final: 0.7811 (ttm) REVERT: W 220 VAL cc_start: 0.9359 (t) cc_final: 0.9098 (t) REVERT: X 88 GLU cc_start: 0.8015 (OUTLIER) cc_final: 0.7254 (mp0) REVERT: X 108 MET cc_start: 0.8250 (mtm) cc_final: 0.7821 (ttm) REVERT: X 220 VAL cc_start: 0.9363 (t) cc_final: 0.9101 (t) outliers start: 194 outliers final: 140 residues processed: 1189 average time/residue: 1.4477 time to fit residues: 2201.9835 Evaluate side-chains 1217 residues out of total 6240 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 164 poor density : 1053 time to evaluate : 6.518 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 66 THR Chi-restraints excluded: chain A residue 68 GLU Chi-restraints excluded: chain A residue 71 THR Chi-restraints excluded: chain A residue 88 GLU Chi-restraints excluded: chain A residue 90 HIS Chi-restraints excluded: chain A residue 282 ASP Chi-restraints excluded: chain B residue 66 THR Chi-restraints excluded: chain B residue 68 GLU Chi-restraints excluded: chain B residue 71 THR Chi-restraints excluded: chain B residue 88 GLU Chi-restraints excluded: chain B residue 90 HIS Chi-restraints excluded: chain B residue 282 ASP Chi-restraints excluded: chain C residue 66 THR Chi-restraints excluded: chain C residue 68 GLU Chi-restraints excluded: chain C residue 71 THR Chi-restraints excluded: chain C residue 88 GLU Chi-restraints excluded: chain C residue 90 HIS Chi-restraints excluded: chain C residue 282 ASP Chi-restraints excluded: chain D residue 26 VAL Chi-restraints excluded: chain D residue 66 THR Chi-restraints excluded: chain D residue 68 GLU Chi-restraints excluded: chain D residue 71 THR Chi-restraints excluded: chain D residue 88 GLU Chi-restraints excluded: chain D residue 90 HIS Chi-restraints excluded: chain D residue 221 LEU Chi-restraints excluded: chain D residue 282 ASP Chi-restraints excluded: chain E residue 26 VAL Chi-restraints excluded: chain E residue 66 THR Chi-restraints excluded: chain E residue 68 GLU Chi-restraints excluded: chain E residue 71 THR Chi-restraints excluded: chain E residue 88 GLU Chi-restraints excluded: chain E residue 90 HIS Chi-restraints excluded: chain E residue 221 LEU Chi-restraints excluded: chain E residue 282 ASP Chi-restraints excluded: chain F residue 66 THR Chi-restraints excluded: chain F residue 68 GLU Chi-restraints excluded: chain F residue 71 THR Chi-restraints excluded: chain F residue 88 GLU Chi-restraints excluded: chain F residue 90 HIS Chi-restraints excluded: chain F residue 282 ASP Chi-restraints excluded: chain G residue 26 VAL Chi-restraints excluded: chain G residue 66 THR Chi-restraints excluded: chain G residue 68 GLU Chi-restraints excluded: chain G residue 71 THR Chi-restraints excluded: chain G residue 88 GLU Chi-restraints excluded: chain G residue 90 HIS Chi-restraints excluded: chain G residue 221 LEU Chi-restraints excluded: chain G residue 282 ASP Chi-restraints excluded: chain H residue 66 THR Chi-restraints excluded: chain H residue 68 GLU Chi-restraints excluded: chain H residue 71 THR Chi-restraints excluded: chain H residue 88 GLU Chi-restraints excluded: chain H residue 90 HIS Chi-restraints excluded: chain H residue 282 ASP Chi-restraints excluded: chain I residue 66 THR Chi-restraints excluded: chain I residue 68 GLU Chi-restraints excluded: chain I residue 71 THR Chi-restraints excluded: chain I residue 88 GLU Chi-restraints excluded: chain I residue 90 HIS Chi-restraints excluded: chain I residue 221 LEU Chi-restraints excluded: chain I residue 282 ASP Chi-restraints excluded: chain J residue 66 THR Chi-restraints excluded: chain J residue 68 GLU Chi-restraints excluded: chain J residue 71 THR Chi-restraints excluded: chain J residue 88 GLU Chi-restraints excluded: chain J residue 90 HIS Chi-restraints excluded: chain J residue 221 LEU Chi-restraints excluded: chain J residue 282 ASP Chi-restraints excluded: chain K residue 66 THR Chi-restraints excluded: chain K residue 68 GLU Chi-restraints excluded: chain K residue 71 THR Chi-restraints excluded: chain K residue 88 GLU Chi-restraints excluded: chain K residue 90 HIS Chi-restraints excluded: chain K residue 221 LEU Chi-restraints excluded: chain K residue 282 ASP Chi-restraints excluded: chain L residue 66 THR Chi-restraints excluded: chain L residue 68 GLU Chi-restraints excluded: chain L residue 71 THR Chi-restraints excluded: chain L residue 88 GLU Chi-restraints excluded: chain L residue 90 HIS Chi-restraints excluded: chain L residue 221 LEU Chi-restraints excluded: chain L residue 282 ASP Chi-restraints excluded: chain M residue 26 VAL Chi-restraints excluded: chain M residue 66 THR Chi-restraints excluded: chain M residue 68 GLU Chi-restraints excluded: chain M residue 71 THR Chi-restraints excluded: chain M residue 88 GLU Chi-restraints excluded: chain M residue 90 HIS Chi-restraints excluded: chain M residue 221 LEU Chi-restraints excluded: chain M residue 244 THR Chi-restraints excluded: chain M residue 282 ASP Chi-restraints excluded: chain N residue 66 THR Chi-restraints excluded: chain N residue 68 GLU Chi-restraints excluded: chain N residue 71 THR Chi-restraints excluded: chain N residue 88 GLU Chi-restraints excluded: chain N residue 90 HIS Chi-restraints excluded: chain N residue 282 ASP Chi-restraints excluded: chain O residue 26 VAL Chi-restraints excluded: chain O residue 66 THR Chi-restraints excluded: chain O residue 68 GLU Chi-restraints excluded: chain O residue 71 THR Chi-restraints excluded: chain O residue 88 GLU Chi-restraints excluded: chain O residue 90 HIS Chi-restraints excluded: chain O residue 221 LEU Chi-restraints excluded: chain O residue 282 ASP Chi-restraints excluded: chain P residue 66 THR Chi-restraints excluded: chain P residue 68 GLU Chi-restraints excluded: chain P residue 71 THR Chi-restraints excluded: chain P residue 88 GLU Chi-restraints excluded: chain P residue 90 HIS Chi-restraints excluded: chain P residue 282 ASP Chi-restraints excluded: chain Q residue 66 THR Chi-restraints excluded: chain Q residue 68 GLU Chi-restraints excluded: chain Q residue 71 THR Chi-restraints excluded: chain Q residue 88 GLU Chi-restraints excluded: chain Q residue 90 HIS Chi-restraints excluded: chain Q residue 282 ASP Chi-restraints excluded: chain R residue 66 THR Chi-restraints excluded: chain R residue 68 GLU Chi-restraints excluded: chain R residue 71 THR Chi-restraints excluded: chain R residue 88 GLU Chi-restraints excluded: chain R residue 90 HIS Chi-restraints excluded: chain R residue 221 LEU Chi-restraints excluded: chain R residue 282 ASP Chi-restraints excluded: chain S residue 66 THR Chi-restraints excluded: chain S residue 68 GLU Chi-restraints excluded: chain S residue 71 THR Chi-restraints excluded: chain S residue 88 GLU Chi-restraints excluded: chain S residue 90 HIS Chi-restraints excluded: chain S residue 282 ASP Chi-restraints excluded: chain T residue 66 THR Chi-restraints excluded: chain T residue 68 GLU Chi-restraints excluded: chain T residue 71 THR Chi-restraints excluded: chain T residue 88 GLU Chi-restraints excluded: chain T residue 90 HIS Chi-restraints excluded: chain T residue 221 LEU Chi-restraints excluded: chain T residue 244 THR Chi-restraints excluded: chain T residue 282 ASP Chi-restraints excluded: chain U residue 66 THR Chi-restraints excluded: chain U residue 68 GLU Chi-restraints excluded: chain U residue 71 THR Chi-restraints excluded: chain U residue 88 GLU Chi-restraints excluded: chain U residue 90 HIS Chi-restraints excluded: chain U residue 282 ASP Chi-restraints excluded: chain V residue 66 THR Chi-restraints excluded: chain V residue 68 GLU Chi-restraints excluded: chain V residue 71 THR Chi-restraints excluded: chain V residue 88 GLU Chi-restraints excluded: chain V residue 90 HIS Chi-restraints excluded: chain V residue 221 LEU Chi-restraints excluded: chain V residue 282 ASP Chi-restraints excluded: chain W residue 66 THR Chi-restraints excluded: chain W residue 68 GLU Chi-restraints excluded: chain W residue 71 THR Chi-restraints excluded: chain W residue 88 GLU Chi-restraints excluded: chain W residue 90 HIS Chi-restraints excluded: chain W residue 221 LEU Chi-restraints excluded: chain W residue 282 ASP Chi-restraints excluded: chain X residue 66 THR Chi-restraints excluded: chain X residue 68 GLU Chi-restraints excluded: chain X residue 71 THR Chi-restraints excluded: chain X residue 88 GLU Chi-restraints excluded: chain X residue 90 HIS Chi-restraints excluded: chain X residue 282 ASP Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 720 random chunks: chunk 631 optimal weight: 0.4980 chunk 664 optimal weight: 0.6980 chunk 606 optimal weight: 7.9990 chunk 646 optimal weight: 6.9990 chunk 389 optimal weight: 0.8980 chunk 281 optimal weight: 1.9990 chunk 507 optimal weight: 8.9990 chunk 198 optimal weight: 0.8980 chunk 584 optimal weight: 7.9990 chunk 611 optimal weight: 0.9990 chunk 644 optimal weight: 0.0070 overall best weight: 0.5998 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 92 GLN ** A 123 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 247 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 92 GLN ** B 123 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 247 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 92 GLN ** C 123 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 92 GLN ** D 123 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 247 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 92 GLN ** E 123 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 247 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 92 GLN ** F 123 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 247 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 92 GLN ** G 123 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 92 GLN ** H 123 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 154 GLN I 92 GLN ** I 123 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 92 GLN ** J 123 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 247 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 92 GLN ** K 123 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 92 GLN ** L 123 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 246 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 92 GLN ** M 123 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 92 GLN ** N 123 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 92 GLN ** O 123 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** P 92 GLN ** P 123 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** P 243 ASN Q 92 GLN ** Q 123 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 243 ASN R 92 GLN ** R 123 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 92 GLN ** S 123 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** T 92 GLN ** T 123 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** T 243 ASN U 92 GLN ** U 123 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** V 92 GLN ** V 123 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** V 243 ASN W 92 GLN ** W 123 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** X 92 GLN ** X 123 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 29 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7923 moved from start: 0.2222 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.039 61344 Z= 0.148 Angle : 0.529 10.210 83208 Z= 0.280 Chirality : 0.044 0.163 8736 Planarity : 0.004 0.034 10680 Dihedral : 7.656 66.990 8184 Min Nonbonded Distance : 2.098 Molprobity Statistics. All-atom Clashscore : 7.52 Ramachandran Plot: Outliers : 0.01 % Allowed : 1.28 % Favored : 98.70 % Rotamer: Outliers : 1.66 % Allowed : 21.69 % Favored : 76.65 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 9.52 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.55 (0.10), residues: 7248 helix: -0.32 (0.10), residues: 2424 sheet: 0.92 (0.12), residues: 1872 loop : -1.18 (0.11), residues: 2952 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.001 TRP Q 83 HIS 0.005 0.001 HIS T 251 PHE 0.010 0.001 PHE L 163 TYR 0.014 0.001 TYR L 117 ARG 0.001 0.000 ARG V 57 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 14496 Ramachandran restraints generated. 7248 Oldfield, 0 Emsley, 7248 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 14496 Ramachandran restraints generated. 7248 Oldfield, 0 Emsley, 7248 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1158 residues out of total 6240 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 107 poor density : 1051 time to evaluate : 5.315 Fit side-chains REVERT: A 65 MET cc_start: 0.8284 (mtm) cc_final: 0.7715 (mtp) REVERT: A 88 GLU cc_start: 0.7945 (OUTLIER) cc_final: 0.7206 (mp0) REVERT: A 108 MET cc_start: 0.8188 (mtm) cc_final: 0.7782 (ttm) REVERT: A 220 VAL cc_start: 0.9291 (t) cc_final: 0.8998 (t) REVERT: B 65 MET cc_start: 0.8265 (mtm) cc_final: 0.7697 (mtp) REVERT: B 88 GLU cc_start: 0.7942 (OUTLIER) cc_final: 0.7203 (mp0) REVERT: B 108 MET cc_start: 0.8184 (mtm) cc_final: 0.7779 (ttm) REVERT: B 220 VAL cc_start: 0.9295 (t) cc_final: 0.8996 (t) REVERT: C 65 MET cc_start: 0.8283 (mtm) cc_final: 0.7703 (mtp) REVERT: C 88 GLU cc_start: 0.7962 (OUTLIER) cc_final: 0.7213 (mp0) REVERT: C 108 MET cc_start: 0.8188 (mtm) cc_final: 0.7777 (ttm) REVERT: C 220 VAL cc_start: 0.9296 (t) cc_final: 0.8999 (t) REVERT: D 65 MET cc_start: 0.8204 (mtm) cc_final: 0.7549 (mtp) REVERT: D 88 GLU cc_start: 0.7958 (OUTLIER) cc_final: 0.7200 (mp0) REVERT: D 108 MET cc_start: 0.8201 (mtm) cc_final: 0.7831 (ttm) REVERT: D 220 VAL cc_start: 0.9353 (t) cc_final: 0.9080 (t) REVERT: E 65 MET cc_start: 0.8228 (mtm) cc_final: 0.7629 (mtp) REVERT: E 88 GLU cc_start: 0.7971 (OUTLIER) cc_final: 0.7217 (mp0) REVERT: E 108 MET cc_start: 0.8178 (mtm) cc_final: 0.7776 (ttm) REVERT: E 220 VAL cc_start: 0.9355 (t) cc_final: 0.9085 (t) REVERT: E 296 MET cc_start: 0.6249 (ptt) cc_final: 0.6024 (ptt) REVERT: F 65 MET cc_start: 0.8232 (mtm) cc_final: 0.7626 (mtp) REVERT: F 88 GLU cc_start: 0.7944 (OUTLIER) cc_final: 0.7204 (mp0) REVERT: F 108 MET cc_start: 0.8192 (mtm) cc_final: 0.7788 (ttm) REVERT: F 220 VAL cc_start: 0.9295 (t) cc_final: 0.9001 (t) REVERT: G 88 GLU cc_start: 0.7960 (OUTLIER) cc_final: 0.7196 (mp0) REVERT: G 108 MET cc_start: 0.8197 (mtm) cc_final: 0.7826 (ttm) REVERT: G 220 VAL cc_start: 0.9352 (t) cc_final: 0.9080 (t) REVERT: H 65 MET cc_start: 0.8284 (mtm) cc_final: 0.7711 (mtp) REVERT: H 88 GLU cc_start: 0.7951 (OUTLIER) cc_final: 0.7210 (mp0) REVERT: H 108 MET cc_start: 0.8187 (mtm) cc_final: 0.7775 (ttm) REVERT: H 220 VAL cc_start: 0.9298 (t) cc_final: 0.9008 (t) REVERT: I 65 MET cc_start: 0.8245 (mtm) cc_final: 0.7692 (mtp) REVERT: I 88 GLU cc_start: 0.7947 (OUTLIER) cc_final: 0.7207 (mp0) REVERT: I 108 MET cc_start: 0.8192 (mtm) cc_final: 0.7824 (ttm) REVERT: I 220 VAL cc_start: 0.9356 (t) cc_final: 0.9088 (t) REVERT: J 65 MET cc_start: 0.8261 (mtm) cc_final: 0.7729 (mtp) REVERT: J 88 GLU cc_start: 0.7939 (OUTLIER) cc_final: 0.7202 (mp0) REVERT: J 108 MET cc_start: 0.8199 (mtm) cc_final: 0.7826 (ttm) REVERT: J 220 VAL cc_start: 0.9355 (t) cc_final: 0.9085 (t) REVERT: K 65 MET cc_start: 0.8253 (mtm) cc_final: 0.7716 (mtp) REVERT: K 88 GLU cc_start: 0.7939 (OUTLIER) cc_final: 0.7201 (mp0) REVERT: K 108 MET cc_start: 0.8197 (mtm) cc_final: 0.7823 (ttm) REVERT: K 220 VAL cc_start: 0.9352 (t) cc_final: 0.9080 (t) REVERT: L 65 MET cc_start: 0.8268 (mtm) cc_final: 0.7571 (mtp) REVERT: L 88 GLU cc_start: 0.7941 (OUTLIER) cc_final: 0.7204 (mp0) REVERT: L 108 MET cc_start: 0.8200 (mtm) cc_final: 0.7825 (ttm) REVERT: L 220 VAL cc_start: 0.9350 (t) cc_final: 0.9077 (t) REVERT: M 65 MET cc_start: 0.8262 (mtm) cc_final: 0.7564 (mtp) REVERT: M 88 GLU cc_start: 0.7963 (OUTLIER) cc_final: 0.7203 (mp0) REVERT: M 108 MET cc_start: 0.8196 (mtm) cc_final: 0.7832 (ttm) REVERT: M 220 VAL cc_start: 0.9356 (t) cc_final: 0.9086 (t) REVERT: N 65 MET cc_start: 0.8187 (mtm) cc_final: 0.7447 (mtp) REVERT: N 88 GLU cc_start: 0.7961 (OUTLIER) cc_final: 0.7209 (mp0) REVERT: N 108 MET cc_start: 0.8184 (mtm) cc_final: 0.7773 (ttm) REVERT: N 220 VAL cc_start: 0.9299 (t) cc_final: 0.9007 (t) REVERT: O 65 MET cc_start: 0.8238 (mtm) cc_final: 0.7620 (mtp) REVERT: O 88 GLU cc_start: 0.7966 (OUTLIER) cc_final: 0.7214 (mp0) REVERT: O 108 MET cc_start: 0.8202 (mtm) cc_final: 0.7828 (ttm) REVERT: O 220 VAL cc_start: 0.9355 (t) cc_final: 0.9082 (t) REVERT: O 296 MET cc_start: 0.6248 (ptt) cc_final: 0.6032 (ptt) REVERT: P 65 MET cc_start: 0.8224 (mtm) cc_final: 0.7603 (mtp) REVERT: P 88 GLU cc_start: 0.7945 (OUTLIER) cc_final: 0.7205 (mp0) REVERT: P 108 MET cc_start: 0.8196 (mtm) cc_final: 0.7794 (ttm) REVERT: P 220 VAL cc_start: 0.9300 (t) cc_final: 0.9006 (t) REVERT: Q 65 MET cc_start: 0.8279 (mtm) cc_final: 0.7713 (mtp) REVERT: Q 88 GLU cc_start: 0.7961 (OUTLIER) cc_final: 0.7200 (mp0) REVERT: Q 108 MET cc_start: 0.8183 (mtm) cc_final: 0.7775 (ttm) REVERT: Q 220 VAL cc_start: 0.9296 (t) cc_final: 0.9002 (t) REVERT: R 65 MET cc_start: 0.8236 (mtm) cc_final: 0.7619 (mtp) REVERT: R 88 GLU cc_start: 0.7966 (OUTLIER) cc_final: 0.7209 (mp0) REVERT: R 108 MET cc_start: 0.8200 (mtm) cc_final: 0.7828 (ttm) REVERT: R 220 VAL cc_start: 0.9354 (t) cc_final: 0.9084 (t) REVERT: S 65 MET cc_start: 0.8185 (mtm) cc_final: 0.7434 (mtp) REVERT: S 88 GLU cc_start: 0.7946 (OUTLIER) cc_final: 0.7204 (mp0) REVERT: S 108 MET cc_start: 0.8195 (mtm) cc_final: 0.7796 (ttm) REVERT: S 220 VAL cc_start: 0.9358 (t) cc_final: 0.9084 (t) REVERT: T 65 MET cc_start: 0.8255 (mtm) cc_final: 0.7556 (mtp) REVERT: T 88 GLU cc_start: 0.7957 (OUTLIER) cc_final: 0.7196 (mp0) REVERT: T 108 MET cc_start: 0.8199 (mtm) cc_final: 0.7827 (ttm) REVERT: T 220 VAL cc_start: 0.9349 (t) cc_final: 0.9078 (t) REVERT: U 65 MET cc_start: 0.8225 (mtm) cc_final: 0.7609 (mtp) REVERT: U 88 GLU cc_start: 0.7946 (OUTLIER) cc_final: 0.7204 (mp0) REVERT: U 108 MET cc_start: 0.8197 (mtm) cc_final: 0.7793 (ttm) REVERT: U 220 VAL cc_start: 0.9293 (t) cc_final: 0.9001 (t) REVERT: V 65 MET cc_start: 0.8217 (mtm) cc_final: 0.7600 (mtp) REVERT: V 88 GLU cc_start: 0.7965 (OUTLIER) cc_final: 0.7197 (mp0) REVERT: V 108 MET cc_start: 0.8195 (mtm) cc_final: 0.7823 (ttm) REVERT: V 220 VAL cc_start: 0.9352 (t) cc_final: 0.9078 (t) REVERT: W 65 MET cc_start: 0.8264 (mtm) cc_final: 0.7682 (mtp) REVERT: W 88 GLU cc_start: 0.7960 (OUTLIER) cc_final: 0.7195 (mp0) REVERT: W 108 MET cc_start: 0.8180 (mtm) cc_final: 0.7772 (ttm) REVERT: W 220 VAL cc_start: 0.9354 (t) cc_final: 0.9081 (t) REVERT: X 65 MET cc_start: 0.8253 (mtm) cc_final: 0.7641 (mtp) REVERT: X 88 GLU cc_start: 0.7967 (OUTLIER) cc_final: 0.7212 (mp0) REVERT: X 108 MET cc_start: 0.8183 (mtm) cc_final: 0.7782 (ttm) REVERT: X 220 VAL cc_start: 0.9356 (t) cc_final: 0.9084 (t) outliers start: 107 outliers final: 75 residues processed: 1134 average time/residue: 1.4366 time to fit residues: 2088.0219 Evaluate side-chains 1116 residues out of total 6240 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 99 poor density : 1017 time to evaluate : 5.249 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 66 THR Chi-restraints excluded: chain A residue 68 GLU Chi-restraints excluded: chain A residue 88 GLU Chi-restraints excluded: chain A residue 90 HIS Chi-restraints excluded: chain B residue 66 THR Chi-restraints excluded: chain B residue 68 GLU Chi-restraints excluded: chain B residue 88 GLU Chi-restraints excluded: chain B residue 90 HIS Chi-restraints excluded: chain C residue 66 THR Chi-restraints excluded: chain C residue 68 GLU Chi-restraints excluded: chain C residue 88 GLU Chi-restraints excluded: chain C residue 90 HIS Chi-restraints excluded: chain D residue 66 THR Chi-restraints excluded: chain D residue 68 GLU Chi-restraints excluded: chain D residue 88 GLU Chi-restraints excluded: chain D residue 90 HIS Chi-restraints excluded: chain E residue 66 THR Chi-restraints excluded: chain E residue 68 GLU Chi-restraints excluded: chain E residue 88 GLU Chi-restraints excluded: chain E residue 90 HIS Chi-restraints excluded: chain F residue 66 THR Chi-restraints excluded: chain F residue 68 GLU Chi-restraints excluded: chain F residue 88 GLU Chi-restraints excluded: chain F residue 90 HIS Chi-restraints excluded: chain G residue 66 THR Chi-restraints excluded: chain G residue 68 GLU Chi-restraints excluded: chain G residue 88 GLU Chi-restraints excluded: chain G residue 90 HIS Chi-restraints excluded: chain H residue 66 THR Chi-restraints excluded: chain H residue 68 GLU Chi-restraints excluded: chain H residue 88 GLU Chi-restraints excluded: chain H residue 90 HIS Chi-restraints excluded: chain I residue 66 THR Chi-restraints excluded: chain I residue 68 GLU Chi-restraints excluded: chain I residue 88 GLU Chi-restraints excluded: chain I residue 90 HIS Chi-restraints excluded: chain I residue 221 LEU Chi-restraints excluded: chain J residue 66 THR Chi-restraints excluded: chain J residue 68 GLU Chi-restraints excluded: chain J residue 88 GLU Chi-restraints excluded: chain J residue 90 HIS Chi-restraints excluded: chain J residue 221 LEU Chi-restraints excluded: chain K residue 66 THR Chi-restraints excluded: chain K residue 68 GLU Chi-restraints excluded: chain K residue 88 GLU Chi-restraints excluded: chain K residue 90 HIS Chi-restraints excluded: chain L residue 66 THR Chi-restraints excluded: chain L residue 68 GLU Chi-restraints excluded: chain L residue 88 GLU Chi-restraints excluded: chain L residue 90 HIS Chi-restraints excluded: chain M residue 66 THR Chi-restraints excluded: chain M residue 68 GLU Chi-restraints excluded: chain M residue 88 GLU Chi-restraints excluded: chain M residue 90 HIS Chi-restraints excluded: chain M residue 244 THR Chi-restraints excluded: chain N residue 66 THR Chi-restraints excluded: chain N residue 68 GLU Chi-restraints excluded: chain N residue 88 GLU Chi-restraints excluded: chain N residue 90 HIS Chi-restraints excluded: chain O residue 66 THR Chi-restraints excluded: chain O residue 68 GLU Chi-restraints excluded: chain O residue 88 GLU Chi-restraints excluded: chain O residue 90 HIS Chi-restraints excluded: chain P residue 66 THR Chi-restraints excluded: chain P residue 68 GLU Chi-restraints excluded: chain P residue 88 GLU Chi-restraints excluded: chain P residue 90 HIS Chi-restraints excluded: chain Q residue 66 THR Chi-restraints excluded: chain Q residue 68 GLU Chi-restraints excluded: chain Q residue 88 GLU Chi-restraints excluded: chain Q residue 90 HIS Chi-restraints excluded: chain R residue 66 THR Chi-restraints excluded: chain R residue 68 GLU Chi-restraints excluded: chain R residue 88 GLU Chi-restraints excluded: chain R residue 90 HIS Chi-restraints excluded: chain S residue 66 THR Chi-restraints excluded: chain S residue 68 GLU Chi-restraints excluded: chain S residue 88 GLU Chi-restraints excluded: chain S residue 90 HIS Chi-restraints excluded: chain T residue 66 THR Chi-restraints excluded: chain T residue 68 GLU Chi-restraints excluded: chain T residue 88 GLU Chi-restraints excluded: chain T residue 90 HIS Chi-restraints excluded: chain T residue 244 THR Chi-restraints excluded: chain U residue 66 THR Chi-restraints excluded: chain U residue 68 GLU Chi-restraints excluded: chain U residue 88 GLU Chi-restraints excluded: chain U residue 90 HIS Chi-restraints excluded: chain V residue 68 GLU Chi-restraints excluded: chain V residue 88 GLU Chi-restraints excluded: chain V residue 90 HIS Chi-restraints excluded: chain W residue 66 THR Chi-restraints excluded: chain W residue 68 GLU Chi-restraints excluded: chain W residue 88 GLU Chi-restraints excluded: chain W residue 90 HIS Chi-restraints excluded: chain X residue 66 THR Chi-restraints excluded: chain X residue 68 GLU Chi-restraints excluded: chain X residue 88 GLU Chi-restraints excluded: chain X residue 90 HIS Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 720 random chunks: chunk 424 optimal weight: 0.0970 chunk 683 optimal weight: 3.9990 chunk 417 optimal weight: 5.9990 chunk 324 optimal weight: 0.0030 chunk 475 optimal weight: 2.9990 chunk 717 optimal weight: 9.9990 chunk 660 optimal weight: 10.0000 chunk 571 optimal weight: 4.9990 chunk 59 optimal weight: 7.9990 chunk 441 optimal weight: 0.8980 chunk 350 optimal weight: 0.0870 overall best weight: 0.8168 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 92 GLN ** A 123 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 247 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 92 GLN ** B 123 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 247 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 92 GLN ** C 123 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 92 GLN ** D 123 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 247 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 92 GLN ** E 123 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 247 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 92 GLN ** F 123 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 247 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 92 GLN ** G 123 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 92 GLN ** H 123 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 243 ASN I 92 GLN ** I 123 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 92 GLN ** J 123 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 247 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 92 GLN ** K 123 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 92 GLN ** L 123 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 246 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 92 GLN ** M 123 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 92 GLN ** N 123 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 92 GLN ** O 123 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** P 92 GLN ** P 123 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 92 GLN ** Q 123 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 92 GLN ** R 123 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 92 GLN ** S 123 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** T 92 GLN ** T 123 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** U 92 GLN ** U 123 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** V 92 GLN ** V 123 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** W 92 GLN ** W 123 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** X 92 GLN ** X 123 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 25 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7927 moved from start: 0.2246 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.041 61344 Z= 0.158 Angle : 0.538 10.182 83208 Z= 0.285 Chirality : 0.044 0.163 8736 Planarity : 0.004 0.037 10680 Dihedral : 7.581 66.641 8184 Min Nonbonded Distance : 2.103 Molprobity Statistics. All-atom Clashscore : 7.70 Ramachandran Plot: Outliers : 0.01 % Allowed : 1.97 % Favored : 98.01 % Rotamer: Outliers : 1.62 % Allowed : 21.56 % Favored : 76.82 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 9.52 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.50 (0.10), residues: 7248 helix: -0.29 (0.10), residues: 2424 sheet: 0.91 (0.12), residues: 1872 loop : -1.10 (0.11), residues: 2952 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.001 TRP L 83 HIS 0.006 0.001 HIS C 251 PHE 0.011 0.001 PHE L 163 TYR 0.014 0.001 TYR L 117 ARG 0.001 0.000 ARG L 57 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 14496 Ramachandran restraints generated. 7248 Oldfield, 0 Emsley, 7248 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 14496 Ramachandran restraints generated. 7248 Oldfield, 0 Emsley, 7248 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1114 residues out of total 6240 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 104 poor density : 1010 time to evaluate : 5.266 Fit side-chains REVERT: A 65 MET cc_start: 0.8319 (mtm) cc_final: 0.7729 (mtp) REVERT: A 88 GLU cc_start: 0.7959 (OUTLIER) cc_final: 0.7159 (mp0) REVERT: A 108 MET cc_start: 0.8178 (mtm) cc_final: 0.7780 (ttm) REVERT: A 220 VAL cc_start: 0.9292 (t) cc_final: 0.8993 (t) REVERT: B 65 MET cc_start: 0.8338 (mtm) cc_final: 0.7606 (mtp) REVERT: B 88 GLU cc_start: 0.7957 (OUTLIER) cc_final: 0.7159 (mp0) REVERT: B 108 MET cc_start: 0.8174 (mtm) cc_final: 0.7781 (ttm) REVERT: B 220 VAL cc_start: 0.9292 (t) cc_final: 0.8992 (t) REVERT: C 88 GLU cc_start: 0.7954 (OUTLIER) cc_final: 0.7157 (mp0) REVERT: C 108 MET cc_start: 0.8179 (mtm) cc_final: 0.7781 (ttm) REVERT: C 220 VAL cc_start: 0.9294 (t) cc_final: 0.8995 (t) REVERT: D 65 MET cc_start: 0.8261 (mtm) cc_final: 0.7628 (mtp) REVERT: D 88 GLU cc_start: 0.7954 (OUTLIER) cc_final: 0.7158 (mp0) REVERT: D 108 MET cc_start: 0.8124 (mtm) cc_final: 0.7769 (ttm) REVERT: D 220 VAL cc_start: 0.9352 (t) cc_final: 0.9078 (t) REVERT: E 65 MET cc_start: 0.8288 (mtm) cc_final: 0.7657 (mtp) REVERT: E 88 GLU cc_start: 0.7964 (OUTLIER) cc_final: 0.7165 (mp0) REVERT: E 108 MET cc_start: 0.8167 (mtm) cc_final: 0.7777 (ttm) REVERT: E 220 VAL cc_start: 0.9299 (t) cc_final: 0.9007 (t) REVERT: F 65 MET cc_start: 0.8288 (mtm) cc_final: 0.7650 (mtp) REVERT: F 88 GLU cc_start: 0.7959 (OUTLIER) cc_final: 0.7162 (mp0) REVERT: F 108 MET cc_start: 0.8144 (mtm) cc_final: 0.7744 (ttm) REVERT: F 220 VAL cc_start: 0.9295 (t) cc_final: 0.8995 (t) REVERT: G 88 GLU cc_start: 0.7934 (OUTLIER) cc_final: 0.7157 (mp0) REVERT: G 108 MET cc_start: 0.8171 (mtm) cc_final: 0.7812 (ttm) REVERT: G 220 VAL cc_start: 0.9356 (t) cc_final: 0.9085 (t) REVERT: H 65 MET cc_start: 0.8328 (mtm) cc_final: 0.7739 (mtp) REVERT: H 88 GLU cc_start: 0.7950 (OUTLIER) cc_final: 0.7159 (mp0) REVERT: H 108 MET cc_start: 0.8178 (mtm) cc_final: 0.7781 (ttm) REVERT: H 220 VAL cc_start: 0.9298 (t) cc_final: 0.9005 (t) REVERT: I 88 GLU cc_start: 0.7957 (OUTLIER) cc_final: 0.7162 (mp0) REVERT: I 108 MET cc_start: 0.8185 (mtm) cc_final: 0.7832 (ttm) REVERT: I 220 VAL cc_start: 0.9361 (t) cc_final: 0.9093 (t) REVERT: J 88 GLU cc_start: 0.7953 (OUTLIER) cc_final: 0.7153 (mp0) REVERT: J 108 MET cc_start: 0.8192 (mtm) cc_final: 0.7834 (ttm) REVERT: J 220 VAL cc_start: 0.9358 (t) cc_final: 0.9090 (t) REVERT: K 88 GLU cc_start: 0.7951 (OUTLIER) cc_final: 0.7153 (mp0) REVERT: K 108 MET cc_start: 0.8170 (mtm) cc_final: 0.7807 (ttm) REVERT: K 220 VAL cc_start: 0.9355 (t) cc_final: 0.9088 (t) REVERT: L 88 GLU cc_start: 0.7959 (OUTLIER) cc_final: 0.7154 (mp0) REVERT: L 108 MET cc_start: 0.8118 (mtm) cc_final: 0.7726 (ttm) REVERT: L 220 VAL cc_start: 0.9295 (t) cc_final: 0.8998 (t) REVERT: M 88 GLU cc_start: 0.7958 (OUTLIER) cc_final: 0.7143 (mp0) REVERT: M 108 MET cc_start: 0.8168 (mtm) cc_final: 0.7812 (ttm) REVERT: M 220 VAL cc_start: 0.9354 (t) cc_final: 0.9084 (t) REVERT: N 65 MET cc_start: 0.8228 (mtm) cc_final: 0.7483 (mtp) REVERT: N 88 GLU cc_start: 0.7953 (OUTLIER) cc_final: 0.7160 (mp0) REVERT: N 108 MET cc_start: 0.8178 (mtm) cc_final: 0.7776 (ttm) REVERT: N 220 VAL cc_start: 0.9298 (t) cc_final: 0.9000 (t) REVERT: O 88 GLU cc_start: 0.7957 (OUTLIER) cc_final: 0.7163 (mp0) REVERT: O 108 MET cc_start: 0.8151 (mtm) cc_final: 0.7755 (ttm) REVERT: O 220 VAL cc_start: 0.9359 (t) cc_final: 0.9083 (t) REVERT: P 65 MET cc_start: 0.8267 (mtm) cc_final: 0.7654 (mtp) REVERT: P 88 GLU cc_start: 0.7956 (OUTLIER) cc_final: 0.7164 (mp0) REVERT: P 108 MET cc_start: 0.8142 (mtm) cc_final: 0.7750 (ttm) REVERT: P 220 VAL cc_start: 0.9300 (t) cc_final: 0.8999 (t) REVERT: Q 65 MET cc_start: 0.8303 (mtm) cc_final: 0.7603 (mtp) REVERT: Q 88 GLU cc_start: 0.7951 (OUTLIER) cc_final: 0.7159 (mp0) REVERT: Q 108 MET cc_start: 0.8178 (mtm) cc_final: 0.7784 (ttm) REVERT: Q 220 VAL cc_start: 0.9298 (t) cc_final: 0.8999 (t) REVERT: R 88 GLU cc_start: 0.7950 (OUTLIER) cc_final: 0.7161 (mp0) REVERT: R 108 MET cc_start: 0.8145 (mtm) cc_final: 0.7753 (ttm) REVERT: R 220 VAL cc_start: 0.9297 (t) cc_final: 0.9004 (t) REVERT: S 65 MET cc_start: 0.8214 (mtm) cc_final: 0.7491 (mtp) REVERT: S 88 GLU cc_start: 0.7956 (OUTLIER) cc_final: 0.7161 (mp0) REVERT: S 108 MET cc_start: 0.8146 (mtm) cc_final: 0.7755 (ttm) REVERT: S 220 VAL cc_start: 0.9303 (t) cc_final: 0.9007 (t) REVERT: T 88 GLU cc_start: 0.7951 (OUTLIER) cc_final: 0.7141 (mp0) REVERT: T 108 MET cc_start: 0.8175 (mtm) cc_final: 0.7809 (ttm) REVERT: T 220 VAL cc_start: 0.9292 (t) cc_final: 0.9005 (t) REVERT: U 65 MET cc_start: 0.8272 (mtm) cc_final: 0.7656 (mtp) REVERT: U 88 GLU cc_start: 0.7955 (OUTLIER) cc_final: 0.7159 (mp0) REVERT: U 108 MET cc_start: 0.8145 (mtm) cc_final: 0.7749 (ttm) REVERT: U 220 VAL cc_start: 0.9295 (t) cc_final: 0.9001 (t) REVERT: V 88 GLU cc_start: 0.7936 (OUTLIER) cc_final: 0.7160 (mp0) REVERT: V 108 MET cc_start: 0.8120 (mtm) cc_final: 0.7763 (ttm) REVERT: V 220 VAL cc_start: 0.9295 (t) cc_final: 0.8999 (t) REVERT: W 65 MET cc_start: 0.8331 (mtm) cc_final: 0.7632 (mtp) REVERT: W 88 GLU cc_start: 0.7950 (OUTLIER) cc_final: 0.7155 (mp0) REVERT: W 108 MET cc_start: 0.8176 (mtm) cc_final: 0.7776 (ttm) REVERT: W 220 VAL cc_start: 0.9297 (t) cc_final: 0.9001 (t) REVERT: X 88 GLU cc_start: 0.7953 (OUTLIER) cc_final: 0.7159 (mp0) REVERT: X 108 MET cc_start: 0.8179 (mtm) cc_final: 0.7791 (ttm) REVERT: X 220 VAL cc_start: 0.9295 (t) cc_final: 0.9006 (t) outliers start: 104 outliers final: 56 residues processed: 1090 average time/residue: 1.4746 time to fit residues: 2044.8329 Evaluate side-chains 1089 residues out of total 6240 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 80 poor density : 1009 time to evaluate : 5.235 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 66 THR Chi-restraints excluded: chain A residue 88 GLU Chi-restraints excluded: chain A residue 90 HIS Chi-restraints excluded: chain B residue 66 THR Chi-restraints excluded: chain B residue 88 GLU Chi-restraints excluded: chain B residue 90 HIS Chi-restraints excluded: chain B residue 221 LEU Chi-restraints excluded: chain C residue 66 THR Chi-restraints excluded: chain C residue 88 GLU Chi-restraints excluded: chain C residue 90 HIS Chi-restraints excluded: chain C residue 221 LEU Chi-restraints excluded: chain D residue 66 THR Chi-restraints excluded: chain D residue 88 GLU Chi-restraints excluded: chain D residue 90 HIS Chi-restraints excluded: chain E residue 66 THR Chi-restraints excluded: chain E residue 88 GLU Chi-restraints excluded: chain E residue 90 HIS Chi-restraints excluded: chain F residue 66 THR Chi-restraints excluded: chain F residue 88 GLU Chi-restraints excluded: chain F residue 90 HIS Chi-restraints excluded: chain G residue 66 THR Chi-restraints excluded: chain G residue 88 GLU Chi-restraints excluded: chain G residue 90 HIS Chi-restraints excluded: chain H residue 66 THR Chi-restraints excluded: chain H residue 88 GLU Chi-restraints excluded: chain H residue 90 HIS Chi-restraints excluded: chain H residue 221 LEU Chi-restraints excluded: chain I residue 66 THR Chi-restraints excluded: chain I residue 88 GLU Chi-restraints excluded: chain I residue 90 HIS Chi-restraints excluded: chain J residue 66 THR Chi-restraints excluded: chain J residue 88 GLU Chi-restraints excluded: chain J residue 90 HIS Chi-restraints excluded: chain K residue 66 THR Chi-restraints excluded: chain K residue 88 GLU Chi-restraints excluded: chain K residue 90 HIS Chi-restraints excluded: chain L residue 66 THR Chi-restraints excluded: chain L residue 88 GLU Chi-restraints excluded: chain L residue 90 HIS Chi-restraints excluded: chain M residue 66 THR Chi-restraints excluded: chain M residue 88 GLU Chi-restraints excluded: chain M residue 90 HIS Chi-restraints excluded: chain M residue 244 THR Chi-restraints excluded: chain N residue 66 THR Chi-restraints excluded: chain N residue 88 GLU Chi-restraints excluded: chain N residue 90 HIS Chi-restraints excluded: chain N residue 221 LEU Chi-restraints excluded: chain O residue 66 THR Chi-restraints excluded: chain O residue 88 GLU Chi-restraints excluded: chain O residue 90 HIS Chi-restraints excluded: chain P residue 66 THR Chi-restraints excluded: chain P residue 88 GLU Chi-restraints excluded: chain P residue 90 HIS Chi-restraints excluded: chain Q residue 66 THR Chi-restraints excluded: chain Q residue 88 GLU Chi-restraints excluded: chain Q residue 90 HIS Chi-restraints excluded: chain R residue 66 THR Chi-restraints excluded: chain R residue 88 GLU Chi-restraints excluded: chain R residue 90 HIS Chi-restraints excluded: chain S residue 66 THR Chi-restraints excluded: chain S residue 88 GLU Chi-restraints excluded: chain S residue 90 HIS Chi-restraints excluded: chain S residue 221 LEU Chi-restraints excluded: chain T residue 66 THR Chi-restraints excluded: chain T residue 88 GLU Chi-restraints excluded: chain T residue 90 HIS Chi-restraints excluded: chain T residue 244 THR Chi-restraints excluded: chain U residue 66 THR Chi-restraints excluded: chain U residue 88 GLU Chi-restraints excluded: chain U residue 90 HIS Chi-restraints excluded: chain U residue 221 LEU Chi-restraints excluded: chain V residue 88 GLU Chi-restraints excluded: chain V residue 90 HIS Chi-restraints excluded: chain W residue 66 THR Chi-restraints excluded: chain W residue 88 GLU Chi-restraints excluded: chain W residue 90 HIS Chi-restraints excluded: chain X residue 66 THR Chi-restraints excluded: chain X residue 88 GLU Chi-restraints excluded: chain X residue 90 HIS Chi-restraints excluded: chain X residue 221 LEU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 720 random chunks: chunk 453 optimal weight: 0.0670 chunk 608 optimal weight: 10.0000 chunk 174 optimal weight: 0.7980 chunk 526 optimal weight: 1.9990 chunk 84 optimal weight: 0.9990 chunk 158 optimal weight: 6.9990 chunk 572 optimal weight: 0.9980 chunk 239 optimal weight: 0.0060 chunk 587 optimal weight: 0.9990 chunk 72 optimal weight: 6.9990 chunk 105 optimal weight: 4.9990 overall best weight: 0.5736 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 92 GLN ** A 123 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 247 GLN B 92 GLN ** B 123 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 247 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 92 GLN ** C 123 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 92 GLN ** D 123 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 247 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 92 GLN ** E 123 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 247 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 92 GLN ** F 123 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 247 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 92 GLN ** G 123 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 92 GLN ** H 123 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 154 GLN I 92 GLN ** I 123 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 92 GLN ** J 123 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 247 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 92 GLN ** K 123 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 92 GLN ** L 123 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 246 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 92 GLN ** M 123 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 92 GLN ** N 123 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 92 GLN ** O 123 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** P 92 GLN ** P 123 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 92 GLN ** Q 123 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 92 GLN ** R 123 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 243 ASN S 92 GLN ** S 123 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** T 92 GLN ** T 123 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** U 92 GLN ** U 123 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** V 92 GLN ** V 123 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** V 243 ASN W 92 GLN ** W 123 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** X 92 GLN ** X 123 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 28 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3973 r_free = 0.3973 target = 0.168466 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 28)----------------| | r_work = 0.3673 r_free = 0.3673 target = 0.141627 restraints weight = 325304.940| |-----------------------------------------------------------------------------| r_work (start): 0.3674 rms_B_bonded: 4.84 r_work: 0.3499 rms_B_bonded: 4.82 restraints_weight: 0.5000 r_work (final): 0.3499 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.3498 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.3498 r_free = 0.3498 target_work(ls_wunit_k1) = 0.127 | | occupancies: max = 1.00 min = 0.32 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.3491 r_free = 0.3491 target_work(ls_wunit_k1) = 0.126 | | occupancies: max = 1.00 min = 0.00 number of occupancies < 0.1: 48 | |-----------------------------------------------------------------------------| r_final: 0.3491 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8149 moved from start: 0.2425 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.039 61344 Z= 0.148 Angle : 0.531 10.343 83208 Z= 0.281 Chirality : 0.044 0.162 8736 Planarity : 0.004 0.038 10680 Dihedral : 7.010 65.551 8112 Min Nonbonded Distance : 2.101 Molprobity Statistics. All-atom Clashscore : 8.38 Ramachandran Plot: Outliers : 0.01 % Allowed : 1.56 % Favored : 98.43 % Rotamer: Outliers : 1.43 % Allowed : 22.06 % Favored : 76.51 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 9.52 % 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: -0.47 (0.10), residues: 7248 helix: -0.32 (0.10), residues: 2448 sheet: 0.95 (0.12), residues: 1872 loop : -1.07 (0.11), residues: 2928 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.001 TRP Q 83 HIS 0.006 0.001 HIS E 251 PHE 0.010 0.001 PHE Q 163 TYR 0.014 0.001 TYR L 117 ARG 0.001 0.000 ARG S 57 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 27836.28 seconds wall clock time: 480 minutes 25.47 seconds (28825.47 seconds total)