Starting phenix.real_space_refine (version: dev) on Thu Feb 23 09:29:42 2023 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7x9w_33084/02_2023/7x9w_33084_neut_updated.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7x9w_33084/02_2023/7x9w_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_33084/02_2023/7x9w_33084.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7x9w_33084/02_2023/7x9w_33084.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7x9w_33084/02_2023/7x9w_33084_neut_updated.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7x9w_33084/02_2023/7x9w_33084_neut_updated.pdb" } resolution = 2.78 write_initial_geo_file = False refinement { macro_cycles = 10 } 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 ------------------------------------------------------------------------------- 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 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: 0.12s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-4877/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: 46.02, per 1000 atoms: 0.77 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: 21.28 Conformation dependent library (CDL) restraints added in 12.3 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: 4.06 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: 18.71 Time building geometry restraints manager: 23.18 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 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. 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: 2.770 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: 0.040 Extract box with map and model: 13.830 Check model and map are aligned: 0.650 Process input model: 147.500 Find NCS groups from input model: 3.450 Set up NCS constraints: 0.280 Set refine NCS operators: 0.000 Set scattering table: 0.400 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:11.870 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 180.800 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8285 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 % 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 *********************** 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 : 5.205 Fit side-chains outliers start: 441 outliers final: 240 residues processed: 1532 average time/residue: 1.3359 time to fit residues: 2639.2032 Evaluate side-chains 1317 residues out of total 6240 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 240 poor density : 1077 time to evaluate : 5.222 Switching outliers to nearest non-outliers outliers start: 240 outliers final: 216 residues processed: 24 average time/residue: 1.7231 time to fit residues: 57.6751 ------------------------------------------------------------------------------- Set rotamer restraints ********************** 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: 0.0980 chunk 302 optimal weight: 0.9980 chunk 186 optimal weight: 5.9990 chunk 368 optimal weight: 7.9990 chunk 291 optimal weight: 3.9990 chunk 564 optimal weight: 0.9980 chunk 218 optimal weight: 6.9990 chunk 343 optimal weight: 0.9980 chunk 420 optimal weight: 6.9990 chunk 653 optimal weight: 3.9990 overall best weight: 1.0182 ------------------------------------------------------------------------------- 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 243 ASN A 246 GLN B 48 GLN B 92 GLN B 123 ASN B 246 GLN C 48 GLN C 92 GLN C 123 ASN C 243 ASN C 246 GLN D 48 GLN D 92 GLN D 123 ASN D 243 ASN D 246 GLN E 48 GLN E 92 GLN E 123 ASN E 243 ASN E 246 GLN F 48 GLN F 92 GLN F 123 ASN F 246 GLN G 48 GLN G 92 GLN G 123 ASN G 247 GLN H 48 GLN H 92 GLN H 123 ASN H 246 GLN I 48 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 48 GLN K 92 GLN K 123 ASN L 48 GLN L 92 GLN L 123 ASN M 48 GLN M 92 GLN M 123 ASN N 48 GLN N 92 GLN N 123 ASN O 48 GLN O 92 GLN O 123 ASN P 48 GLN P 92 GLN P 123 ASN P 246 GLN Q 48 GLN Q 92 GLN Q 123 ASN R 48 GLN R 92 GLN R 123 ASN S 48 GLN S 92 GLN S 123 ASN T 48 GLN T 92 GLN T 123 ASN U 48 GLN U 92 GLN U 123 ASN V 48 GLN V 92 GLN V 123 ASN W 48 GLN W 92 GLN W 123 ASN X 48 GLN X 92 GLN X 123 ASN Total number of N/Q/H flips: 89 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8232 moved from start: 0.1373 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= 0.164 Angle : 0.559 10.569 83208 Z= 0.298 Chirality : 0.045 0.206 8736 Planarity : 0.005 0.042 10680 Dihedral : 5.186 17.498 7992 Min Nonbonded Distance : 1.991 Molprobity Statistics. All-atom Clashscore : 6.23 Ramachandran Plot: Outliers : 0.03 % Allowed : 1.92 % Favored : 98.05 % Rotamer Outliers : 6.06 % 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: -2.00 (0.09), residues: 7248 helix: -1.58 (0.09), residues: 2496 sheet: 0.37 (0.11), residues: 1872 loop : -2.17 (0.10), residues: 2880 *********************** 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 1527 residues out of total 6240 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 390 poor density : 1137 time to evaluate : 5.180 Fit side-chains outliers start: 390 outliers final: 195 residues processed: 1391 average time/residue: 1.3781 time to fit residues: 2474.7500 Evaluate side-chains 1313 residues out of total 6240 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 195 poor density : 1118 time to evaluate : 5.231 Switching outliers to nearest non-outliers outliers start: 195 outliers final: 182 residues processed: 13 average time/residue: 0.5416 time to fit residues: 19.2622 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 720 random chunks: chunk 363 optimal weight: 0.9980 chunk 202 optimal weight: 9.9990 chunk 544 optimal weight: 6.9990 chunk 445 optimal weight: 2.9990 chunk 180 optimal weight: 10.0000 chunk 655 optimal weight: 2.9990 chunk 707 optimal weight: 6.9990 chunk 583 optimal weight: 4.9990 chunk 649 optimal weight: 4.9990 chunk 223 optimal weight: 2.9990 chunk 525 optimal weight: 6.9990 overall best weight: 2.9988 ------------------------------------------------------------------------------- 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 C 92 GLN C 123 ASN C 154 GLN D 92 GLN D 123 ASN D 154 GLN E 92 GLN E 123 ASN E 154 GLN F 92 GLN F 123 ASN F 154 GLN G 92 GLN G 123 ASN ** G 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 92 GLN H 123 ASN H 154 GLN I 92 GLN I 123 ASN I 154 GLN J 92 GLN J 123 ASN J 154 GLN K 92 GLN K 123 ASN K 154 GLN L 92 GLN L 123 ASN L 154 GLN M 92 GLN M 123 ASN M 154 GLN N 92 GLN N 123 ASN N 154 GLN O 92 GLN O 123 ASN P 92 GLN P 123 ASN P 154 GLN Q 92 GLN Q 123 ASN Q 154 GLN R 92 GLN R 123 ASN S 92 GLN S 123 ASN S 154 GLN T 92 GLN T 123 ASN T 154 GLN U 92 GLN U 123 ASN U 154 GLN V 92 GLN V 123 ASN V 154 GLN W 92 GLN W 123 ASN W 154 GLN X 92 GLN X 123 ASN X 154 GLN Total number of N/Q/H flips: 70 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8280 moved from start: 0.1311 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.005 0.038 61344 Z= 0.299 Angle : 0.614 10.638 83208 Z= 0.330 Chirality : 0.047 0.193 8736 Planarity : 0.005 0.032 10680 Dihedral : 5.325 18.734 7992 Min Nonbonded Distance : 1.944 Molprobity Statistics. All-atom Clashscore : 6.35 Ramachandran Plot: Outliers : 0.01 % Allowed : 3.21 % Favored : 96.77 % Rotamer Outliers : 6.13 % 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: -1.64 (0.09), residues: 7248 helix: -1.25 (0.09), residues: 2424 sheet: 0.38 (0.11), residues: 1896 loop : -1.87 (0.10), residues: 2928 *********************** 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 1415 residues out of total 6240 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 394 poor density : 1021 time to evaluate : 5.269 Fit side-chains outliers start: 394 outliers final: 272 residues processed: 1278 average time/residue: 1.3716 time to fit residues: 2270.9373 Evaluate side-chains 1314 residues out of total 6240 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 272 poor density : 1042 time to evaluate : 5.209 Switching outliers to nearest non-outliers outliers start: 272 outliers final: 224 residues processed: 48 average time/residue: 1.1436 time to fit residues: 81.1070 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 720 random chunks: chunk 647 optimal weight: 5.9990 chunk 492 optimal weight: 9.9990 chunk 339 optimal weight: 8.9990 chunk 72 optimal weight: 8.9990 chunk 312 optimal weight: 7.9990 chunk 439 optimal weight: 2.9990 chunk 657 optimal weight: 8.9990 chunk 695 optimal weight: 5.9990 chunk 343 optimal weight: 8.9990 chunk 623 optimal weight: 9.9990 chunk 187 optimal weight: 1.9990 overall best weight: 4.9990 ------------------------------------------------------------------------------- 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 B 92 GLN B 123 ASN ** 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 154 GLN ** D 247 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 92 GLN E 123 ASN E 154 GLN F 92 GLN F 123 ASN F 154 GLN ** F 247 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 92 GLN G 123 ASN G 243 ASN H 92 GLN H 123 ASN I 92 GLN I 123 ASN I 154 GLN J 92 GLN J 123 ASN J 154 GLN K 92 GLN K 123 ASN K 154 GLN L 92 GLN L 123 ASN L 154 GLN ** L 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 92 GLN M 123 ASN M 154 GLN N 92 GLN N 123 ASN N 154 GLN 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 S 154 GLN T 92 GLN T 123 ASN T 154 GLN U 92 GLN U 123 ASN U 154 GLN V 92 GLN V 123 ASN W 92 GLN W 123 ASN W 154 GLN X 92 GLN X 123 ASN Total number of N/Q/H flips: 66 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8316 moved from start: 0.1290 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.007 0.047 61344 Z= 0.462 Angle : 0.707 10.780 83208 Z= 0.380 Chirality : 0.051 0.201 8736 Planarity : 0.006 0.037 10680 Dihedral : 5.640 19.387 7992 Min Nonbonded Distance : 1.911 Molprobity Statistics. All-atom Clashscore : 7.10 Ramachandran Plot: Outliers : 0.01 % Allowed : 4.28 % Favored : 95.71 % Rotamer Outliers : 6.89 % 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: -1.73 (0.09), residues: 7248 helix: -1.37 (0.09), residues: 2424 sheet: 0.40 (0.11), residues: 1896 loop : -1.93 (0.10), residues: 2928 *********************** 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 1424 residues out of total 6240 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 443 poor density : 981 time to evaluate : 5.292 Fit side-chains outliers start: 443 outliers final: 314 residues processed: 1256 average time/residue: 1.4063 time to fit residues: 2314.9184 Evaluate side-chains 1300 residues out of total 6240 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 314 poor density : 986 time to evaluate : 5.300 Switching outliers to nearest non-outliers outliers start: 314 outliers final: 226 residues processed: 88 average time/residue: 1.0255 time to fit residues: 134.8867 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 720 random chunks: chunk 579 optimal weight: 4.9990 chunk 395 optimal weight: 2.9990 chunk 10 optimal weight: 0.9980 chunk 518 optimal weight: 9.9990 chunk 287 optimal weight: 2.9990 chunk 593 optimal weight: 6.9990 chunk 481 optimal weight: 2.9990 chunk 0 optimal weight: 7.9990 chunk 355 optimal weight: 0.9990 chunk 624 optimal weight: 0.7980 chunk 175 optimal weight: 1.9990 overall best weight: 1.5586 ------------------------------------------------------------------------------- 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 B 92 GLN B 123 ASN ** B 247 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 92 GLN C 123 ASN 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 247 GLN F 92 GLN F 123 ASN ** F 247 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 92 GLN G 123 ASN G 223 ASN H 92 GLN H 123 ASN H 243 ASN I 92 GLN I 123 ASN J 92 GLN J 123 ASN J 247 GLN K 92 GLN K 123 ASN K 223 ASN L 92 GLN L 123 ASN M 92 GLN M 123 ASN N 92 GLN N 123 ASN N 223 ASN O 92 GLN O 123 ASN O 223 ASN P 92 GLN P 123 ASN Q 92 GLN Q 123 ASN Q 223 ASN R 92 GLN R 123 ASN S 92 GLN S 123 ASN S 223 ASN T 92 GLN T 123 ASN U 92 GLN U 123 ASN U 154 GLN U 223 ASN U 243 ASN V 92 GLN V 123 ASN V 154 GLN V 223 ASN W 92 GLN W 123 ASN W 154 GLN X 92 GLN X 123 ASN X 223 ASN Total number of N/Q/H flips: 65 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8257 moved from start: 0.1564 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.003 0.038 61344 Z= 0.200 Angle : 0.559 10.517 83208 Z= 0.299 Chirality : 0.045 0.160 8736 Planarity : 0.005 0.038 10680 Dihedral : 5.208 17.685 7992 Min Nonbonded Distance : 2.031 Molprobity Statistics. All-atom Clashscore : 5.63 Ramachandran Plot: Outliers : 0.01 % Allowed : 2.39 % Favored : 97.60 % Rotamer Outliers : 5.27 % 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: -1.31 (0.09), residues: 7248 helix: -0.96 (0.10), residues: 2424 sheet: 0.57 (0.11), residues: 1896 loop : -1.71 (0.10), residues: 2928 *********************** 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 1355 residues out of total 6240 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 339 poor density : 1016 time to evaluate : 5.266 Fit side-chains outliers start: 339 outliers final: 241 residues processed: 1245 average time/residue: 1.3659 time to fit residues: 2201.6124 Evaluate side-chains 1251 residues out of total 6240 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 241 poor density : 1010 time to evaluate : 5.205 Switching outliers to nearest non-outliers outliers start: 241 outliers final: 217 residues processed: 24 average time/residue: 0.5428 time to fit residues: 29.5781 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 720 random chunks: chunk 234 optimal weight: 0.9980 chunk 626 optimal weight: 1.9990 chunk 137 optimal weight: 5.9990 chunk 408 optimal weight: 3.9990 chunk 171 optimal weight: 0.0470 chunk 696 optimal weight: 9.9990 chunk 578 optimal weight: 10.0000 chunk 322 optimal weight: 8.9990 chunk 57 optimal weight: 9.9990 chunk 230 optimal weight: 2.9990 chunk 365 optimal weight: 0.5980 overall best weight: 1.3282 ------------------------------------------------------------------------------- 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 223 ASN B 92 GLN B 123 ASN B 223 ASN ** B 247 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 92 GLN C 123 ASN C 223 ASN C 247 GLN D 92 GLN D 123 ASN D 154 GLN D 223 ASN ** D 247 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 92 GLN E 123 ASN E 223 ASN F 92 GLN F 123 ASN F 223 ASN ** F 247 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 92 GLN G 123 ASN H 92 GLN H 123 ASN H 223 ASN H 243 ASN I 92 GLN I 123 ASN I 223 ASN J 92 GLN J 123 ASN J 223 ASN J 247 GLN K 92 GLN K 123 ASN L 92 GLN L 123 ASN L 223 ASN M 92 GLN M 123 ASN M 223 ASN N 92 GLN N 123 ASN O 92 GLN O 123 ASN O 243 ASN P 92 GLN P 123 ASN P 223 ASN Q 92 GLN Q 123 ASN R 92 GLN R 123 ASN R 223 ASN S 92 GLN S 123 ASN T 92 GLN T 123 ASN T 223 ASN U 92 GLN U 123 ASN U 154 GLN U 243 ASN V 92 GLN V 123 ASN V 154 GLN W 92 GLN W 123 ASN W 154 GLN W 223 ASN X 92 GLN X 123 ASN Total number of N/Q/H flips: 72 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8238 moved from start: 0.1760 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= 0.177 Angle : 0.543 9.766 83208 Z= 0.289 Chirality : 0.045 0.159 8736 Planarity : 0.005 0.037 10680 Dihedral : 4.992 18.618 7992 Min Nonbonded Distance : 2.067 Molprobity Statistics. All-atom Clashscore : 5.70 Ramachandran Plot: Outliers : 0.01 % Allowed : 2.12 % Favored : 97.86 % Rotamer Outliers : 5.18 % 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: -1.05 (0.09), residues: 7248 helix: -0.70 (0.10), residues: 2424 sheet: 0.71 (0.12), residues: 1896 loop : -1.57 (0.10), residues: 2928 *********************** 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 1391 residues out of total 6240 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 333 poor density : 1058 time to evaluate : 5.290 Fit side-chains outliers start: 333 outliers final: 240 residues processed: 1285 average time/residue: 1.3459 time to fit residues: 2246.5858 Evaluate side-chains 1299 residues out of total 6240 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 240 poor density : 1059 time to evaluate : 5.238 Switching outliers to nearest non-outliers outliers start: 240 outliers final: 216 residues processed: 24 average time/residue: 0.5483 time to fit residues: 30.8132 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 720 random chunks: chunk 671 optimal weight: 5.9990 chunk 78 optimal weight: 3.9990 chunk 396 optimal weight: 0.0040 chunk 508 optimal weight: 0.9990 chunk 394 optimal weight: 1.9990 chunk 586 optimal weight: 0.8980 chunk 389 optimal weight: 2.9990 chunk 693 optimal weight: 2.9990 chunk 434 optimal weight: 0.9990 chunk 423 optimal weight: 2.9990 chunk 320 optimal weight: 7.9990 overall best weight: 0.9798 ------------------------------------------------------------------------------- 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 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 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 I 92 GLN I 123 ASN J 92 GLN J 123 ASN 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 M 243 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 S 92 GLN S 123 ASN T 92 GLN T 123 ASN U 92 GLN U 123 ASN V 92 GLN V 123 ASN V 243 ASN W 92 GLN W 123 ASN W 243 ASN X 92 GLN X 123 ASN Total number of N/Q/H flips: 51 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8216 moved from start: 0.1949 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.002 0.034 61344 Z= 0.154 Angle : 0.524 10.042 83208 Z= 0.278 Chirality : 0.044 0.162 8736 Planarity : 0.005 0.034 10680 Dihedral : 4.821 19.770 7992 Min Nonbonded Distance : 2.091 Molprobity Statistics. All-atom Clashscore : 6.40 Ramachandran Plot: Outliers : 0.01 % Allowed : 1.85 % Favored : 98.14 % Rotamer Outliers : 3.72 % 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: -0.80 (0.09), residues: 7248 helix: -0.53 (0.10), residues: 2424 sheet: 0.87 (0.12), residues: 1872 loop : -1.39 (0.11), residues: 2952 *********************** 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 1280 residues out of total 6240 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 239 poor density : 1041 time to evaluate : 5.450 Fit side-chains outliers start: 239 outliers final: 217 residues processed: 1261 average time/residue: 1.3590 time to fit residues: 2226.4693 Evaluate side-chains 1269 residues out of total 6240 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 217 poor density : 1052 time to evaluate : 5.688 Switching outliers to nearest non-outliers outliers start: 217 outliers final: 217 residues processed: 0 time to fit residues: 7.1829 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 720 random chunks: chunk 429 optimal weight: 5.9990 chunk 277 optimal weight: 0.9980 chunk 414 optimal weight: 1.9990 chunk 209 optimal weight: 2.9990 chunk 136 optimal weight: 9.9990 chunk 134 optimal weight: 5.9990 chunk 441 optimal weight: 0.6980 chunk 472 optimal weight: 6.9990 chunk 343 optimal weight: 7.9990 chunk 64 optimal weight: 0.9980 chunk 545 optimal weight: 0.3980 overall best weight: 1.0182 ------------------------------------------------------------------------------- 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 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 ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 247 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 92 GLN E 123 ASN 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 H 243 ASN I 92 GLN I 123 ASN I 243 ASN J 92 GLN J 123 ASN 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** M 243 ASN N 92 GLN N 123 ASN O 92 GLN O 123 ASN P 92 GLN P 123 ASN P 243 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 ** both conformations clash, **PLEASE CHECK MANUALLY** U 92 GLN U 123 ASN V 92 GLN ** V 123 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** V 154 GLN W 92 GLN W 123 ASN W 154 GLN W 243 ASN X 92 GLN X 123 ASN Total number of N/Q/H flips: 51 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8211 moved from start: 0.2025 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.003 0.047 61344 Z= 0.166 Angle : 0.546 10.072 83208 Z= 0.288 Chirality : 0.044 0.163 8736 Planarity : 0.005 0.035 10680 Dihedral : 4.746 20.735 7992 Min Nonbonded Distance : 2.093 Molprobity Statistics. All-atom Clashscore : 6.89 Ramachandran Plot: Outliers : 0.01 % Allowed : 2.15 % Favored : 97.83 % Rotamer Outliers : 3.92 % 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: -0.70 (0.10), residues: 7248 helix: -0.45 (0.10), residues: 2424 sheet: 0.88 (0.12), residues: 1872 loop : -1.31 (0.11), residues: 2952 *********************** 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 1298 residues out of total 6240 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 252 poor density : 1046 time to evaluate : 5.229 Fit side-chains outliers start: 252 outliers final: 244 residues processed: 1268 average time/residue: 1.3800 time to fit residues: 2263.8176 Evaluate side-chains 1304 residues out of total 6240 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 244 poor density : 1060 time to evaluate : 5.277 Switching outliers to nearest non-outliers outliers start: 244 outliers final: 219 residues processed: 25 average time/residue: 0.5996 time to fit residues: 32.2033 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 720 random chunks: chunk 631 optimal weight: 1.9990 chunk 664 optimal weight: 0.8980 chunk 606 optimal weight: 10.0000 chunk 646 optimal weight: 2.9990 chunk 389 optimal weight: 2.9990 chunk 281 optimal weight: 0.9990 chunk 507 optimal weight: 8.9990 chunk 198 optimal weight: 5.9990 chunk 584 optimal weight: 0.7980 chunk 611 optimal weight: 3.9990 chunk 644 optimal weight: 10.0000 overall best weight: 1.5386 ------------------------------------------------------------------------------- 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** 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** 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** I 92 GLN I 123 ASN J 92 GLN ** J 123 ASN ** 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** P 92 GLN ** P 123 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 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** 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 154 GLN V 243 ASN W 92 GLN ** W 123 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** W 154 GLN 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: 0.8225 moved from start: 0.1994 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.003 0.048 61344 Z= 0.197 Angle : 0.566 10.141 83208 Z= 0.301 Chirality : 0.045 0.163 8736 Planarity : 0.005 0.036 10680 Dihedral : 4.784 21.991 7992 Min Nonbonded Distance : 2.088 Molprobity Statistics. All-atom Clashscore : 6.77 Ramachandran Plot: Outliers : 0.01 % Allowed : 2.04 % Favored : 97.94 % Rotamer Outliers : 3.51 % 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: -0.68 (0.10), residues: 7248 helix: -0.42 (0.10), residues: 2424 sheet: 0.79 (0.12), residues: 1896 loop : -1.25 (0.11), residues: 2928 *********************** 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 1282 residues out of total 6240 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 226 poor density : 1056 time to evaluate : 5.257 Fit side-chains outliers start: 226 outliers final: 224 residues processed: 1277 average time/residue: 1.4097 time to fit residues: 2322.8950 Evaluate side-chains 1280 residues out of total 6240 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 224 poor density : 1056 time to evaluate : 5.243 Switching outliers to nearest non-outliers outliers start: 224 outliers final: 219 residues processed: 5 average time/residue: 1.4830 time to fit residues: 16.5951 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 720 random chunks: chunk 424 optimal weight: 0.8980 chunk 683 optimal weight: 4.9990 chunk 417 optimal weight: 8.9990 chunk 324 optimal weight: 0.6980 chunk 475 optimal weight: 0.9980 chunk 717 optimal weight: 3.9990 chunk 660 optimal weight: 10.0000 chunk 571 optimal weight: 0.7980 chunk 59 optimal weight: 5.9990 chunk 441 optimal weight: 4.9990 chunk 350 optimal weight: 3.9990 overall best weight: 1.4782 ------------------------------------------------------------------------------- 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** 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** 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** 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** 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** V 154 GLN W 92 GLN ** W 123 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** W 154 GLN X 92 GLN ** X 123 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 27 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8224 moved from start: 0.2032 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.003 0.048 61344 Z= 0.197 Angle : 0.578 10.186 83208 Z= 0.306 Chirality : 0.045 0.163 8736 Planarity : 0.005 0.040 10680 Dihedral : 4.794 22.340 7992 Min Nonbonded Distance : 2.098 Molprobity Statistics. All-atom Clashscore : 7.46 Ramachandran Plot: Outliers : 0.01 % Allowed : 1.95 % Favored : 98.04 % Rotamer Outliers : 3.98 % 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: -0.65 (0.10), residues: 7248 helix: -0.43 (0.10), residues: 2424 sheet: 0.81 (0.12), residues: 1896 loop : -1.20 (0.11), residues: 2928 ********************** 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 1300 residues out of total 6240 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 256 poor density : 1044 time to evaluate : 5.344 Fit side-chains outliers start: 256 outliers final: 251 residues processed: 1266 average time/residue: 1.3914 time to fit residues: 2277.0150 Evaluate side-chains 1307 residues out of total 6240 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 251 poor density : 1056 time to evaluate : 5.197 Switching outliers to nearest non-outliers outliers start: 251 outliers final: 219 residues processed: 32 average time/residue: 0.8056 time to fit residues: 45.8838 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 720 random chunks: chunk 453 optimal weight: 0.0040 chunk 608 optimal weight: 10.0000 chunk 174 optimal weight: 3.9990 chunk 526 optimal weight: 1.9990 chunk 84 optimal weight: 4.9990 chunk 158 optimal weight: 9.9990 chunk 572 optimal weight: 8.9990 chunk 239 optimal weight: 5.9990 chunk 587 optimal weight: 0.2980 chunk 72 optimal weight: 10.0000 chunk 105 optimal weight: 4.9990 overall best weight: 2.2598 ------------------------------------------------------------------------------- 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** 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** 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** I 92 GLN ** I 123 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 92 GLN ** J 123 ASN ** 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** N 243 ASN O 92 GLN ** O 123 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** U 154 GLN V 92 GLN ** V 123 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** V 154 GLN V 243 ASN W 92 GLN ** W 123 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** W 154 GLN X 92 GLN ** X 123 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 29 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3911 r_free = 0.3911 target = 0.162784 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 28)----------------| | r_work = 0.3618 r_free = 0.3618 target = 0.136223 restraints weight = 305933.690| |-----------------------------------------------------------------------------| r_work (start): 0.3616 rms_B_bonded: 4.26 r_work: 0.3438 rms_B_bonded: 4.67 restraints_weight: 0.5000 r_work (final): 0.3438 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.3911 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.3911 r_free = 0.3911 target_work(ls_wunit_k1) = 0.163 | | occupancies: max = 1.00 min = 0.32 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.3904 r_free = 0.3904 target_work(ls_wunit_k1) = 0.162 | | occupancies: max = 1.00 min = 0.00 number of occupancies < 0.1: 50 | |-----------------------------------------------------------------------------| r_final: 0.3904 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8424 moved from start: 0.1954 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.004 0.048 61344 Z= 0.251 Angle : 0.610 10.125 83208 Z= 0.325 Chirality : 0.046 0.162 8736 Planarity : 0.005 0.043 10680 Dihedral : 4.947 23.955 7992 Min Nonbonded Distance : 2.072 Molprobity Statistics. All-atom Clashscore : 7.90 Ramachandran Plot: Outliers : 0.01 % Allowed : 2.06 % Favored : 97.93 % Rotamer Outliers : 3.53 % 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: -0.54 (0.10), residues: 2424 sheet: 0.80 (0.12), residues: 1896 loop : -1.23 (0.11), residues: 2928 =============================================================================== Job complete usr+sys time: 28704.14 seconds wall clock time: 495 minutes 3.51 seconds (29703.51 seconds total)