Starting phenix.real_space_refine on Fri Mar 15 13:21:25 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/3j9k_2870/03_2024/3j9k_2870_neut_updated.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/3j9k_2870/03_2024/3j9k_2870.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=4.1 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/3j9k_2870/03_2024/3j9k_2870.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/3j9k_2870/03_2024/3j9k_2870.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/3j9k_2870/03_2024/3j9k_2870_neut_updated.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/3j9k_2870/03_2024/3j9k_2870_neut_updated.pdb" } resolution = 4.1 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.000 sd= 0.022 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 5 Type Number sf(0) Gaussians P 32 5.49 5 S 464 5.16 5 C 79136 2.51 5 N 23072 2.21 5 O 23808 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "A GLU 43": "OE1" <-> "OE2" Residue "A GLU 44": "OE1" <-> "OE2" Residue "A ARG 104": "NH1" <-> "NH2" Residue "A ASP 163": "OD1" <-> "OD2" Residue "A GLU 227": "OE1" <-> "OE2" Residue "A ARG 229": "NH1" <-> "NH2" Residue "A GLU 238": "OE1" <-> "OE2" Residue "A GLU 361": "OE1" <-> "OE2" Residue "B ARG 15": "NH1" <-> "NH2" Residue "B GLU 16": "OE1" <-> "OE2" Residue "B ARG 19": "NH1" <-> "NH2" Residue "B GLU 64": "OE1" <-> "OE2" Residue "B GLU 107": "OE1" <-> "OE2" Residue "B GLU 111": "OE1" <-> "OE2" Residue "C GLU 43": "OE1" <-> "OE2" Residue "C GLU 44": "OE1" <-> "OE2" Residue "C ARG 104": "NH1" <-> "NH2" Residue "C ASP 163": "OD1" <-> "OD2" Residue "C GLU 227": "OE1" <-> "OE2" Residue "C ARG 229": "NH1" <-> "NH2" Residue "C GLU 238": "OE1" <-> "OE2" Residue "C GLU 361": "OE1" <-> "OE2" Residue "D ARG 15": "NH1" <-> "NH2" Residue "D GLU 16": "OE1" <-> "OE2" Residue "D ARG 19": "NH1" <-> "NH2" Residue "D GLU 64": "OE1" <-> "OE2" Residue "D GLU 107": "OE1" <-> "OE2" Residue "D GLU 111": "OE1" <-> "OE2" Residue "E GLU 43": "OE1" <-> "OE2" Residue "E GLU 44": "OE1" <-> "OE2" Residue "E ARG 104": "NH1" <-> "NH2" Residue "E ASP 163": "OD1" <-> "OD2" Residue "E GLU 227": "OE1" <-> "OE2" Residue "E ARG 229": "NH1" <-> "NH2" Residue "E GLU 238": "OE1" <-> "OE2" Residue "E GLU 361": "OE1" <-> "OE2" Residue "F ARG 15": "NH1" <-> "NH2" Residue "F GLU 16": "OE1" <-> "OE2" Residue "F ARG 19": "NH1" <-> "NH2" Residue "F GLU 64": "OE1" <-> "OE2" Residue "F GLU 107": "OE1" <-> "OE2" Residue "F GLU 111": "OE1" <-> "OE2" Residue "G GLU 43": "OE1" <-> "OE2" Residue "G GLU 44": "OE1" <-> "OE2" Residue "G ARG 104": "NH1" <-> "NH2" Residue "G ASP 163": "OD1" <-> "OD2" Residue "G GLU 227": "OE1" <-> "OE2" Residue "G ARG 229": "NH1" <-> "NH2" Residue "G GLU 238": "OE1" <-> "OE2" Residue "G GLU 361": "OE1" <-> "OE2" Residue "H ARG 15": "NH1" <-> "NH2" Residue "H GLU 16": "OE1" <-> "OE2" Residue "H ARG 19": "NH1" <-> "NH2" Residue "H GLU 64": "OE1" <-> "OE2" Residue "H GLU 107": "OE1" <-> "OE2" Residue "H GLU 111": "OE1" <-> "OE2" Residue "I GLU 43": "OE1" <-> "OE2" Residue "I GLU 44": "OE1" <-> "OE2" Residue "I ARG 104": "NH1" <-> "NH2" Residue "I ASP 163": "OD1" <-> "OD2" Residue "I GLU 227": "OE1" <-> "OE2" Residue "I ARG 229": "NH1" <-> "NH2" Residue "I GLU 238": "OE1" <-> "OE2" Residue "I GLU 361": "OE1" <-> "OE2" Residue "J ARG 15": "NH1" <-> "NH2" Residue "J GLU 16": "OE1" <-> "OE2" Residue "J ARG 19": "NH1" <-> "NH2" Residue "J GLU 64": "OE1" <-> "OE2" Residue "J GLU 107": "OE1" <-> "OE2" Residue "J GLU 111": "OE1" <-> "OE2" Residue "K GLU 43": "OE1" <-> "OE2" Residue "K GLU 44": "OE1" <-> "OE2" Residue "K ARG 104": "NH1" <-> "NH2" Residue "K ASP 163": "OD1" <-> "OD2" Residue "K GLU 227": "OE1" <-> "OE2" Residue "K ARG 229": "NH1" <-> "NH2" Residue "K GLU 238": "OE1" <-> "OE2" Residue "K GLU 361": "OE1" <-> "OE2" Residue "L ARG 15": "NH1" <-> "NH2" Residue "L GLU 16": "OE1" <-> "OE2" Residue "L ARG 19": "NH1" <-> "NH2" Residue "L GLU 64": "OE1" <-> "OE2" Residue "L GLU 107": "OE1" <-> "OE2" Residue "L GLU 111": "OE1" <-> "OE2" Residue "M GLU 43": "OE1" <-> "OE2" Residue "M GLU 44": "OE1" <-> "OE2" Residue "M ARG 104": "NH1" <-> "NH2" Residue "M ASP 163": "OD1" <-> "OD2" Residue "M GLU 227": "OE1" <-> "OE2" Residue "M ARG 229": "NH1" <-> "NH2" Residue "M GLU 238": "OE1" <-> "OE2" Residue "M GLU 361": "OE1" <-> "OE2" Residue "N ARG 15": "NH1" <-> "NH2" Residue "N GLU 16": "OE1" <-> "OE2" Residue "N ARG 19": "NH1" <-> "NH2" Residue "N GLU 64": "OE1" <-> "OE2" Residue "N GLU 107": "OE1" <-> "OE2" Residue "N GLU 111": "OE1" <-> "OE2" Residue "O GLU 43": "OE1" <-> "OE2" Residue "O GLU 44": "OE1" <-> "OE2" Residue "O ARG 104": "NH1" <-> "NH2" Residue "O ASP 163": "OD1" <-> "OD2" Residue "O GLU 227": "OE1" <-> "OE2" Residue "O ARG 229": "NH1" <-> "NH2" Residue "O GLU 238": "OE1" <-> "OE2" Residue "O GLU 361": "OE1" <-> "OE2" Residue "P ARG 15": "NH1" <-> "NH2" Residue "P GLU 16": "OE1" <-> "OE2" Residue "P ARG 19": "NH1" <-> "NH2" Residue "P GLU 64": "OE1" <-> "OE2" Residue "P GLU 107": "OE1" <-> "OE2" Residue "P GLU 111": "OE1" <-> "OE2" Residue "Q GLU 43": "OE1" <-> "OE2" Residue "Q GLU 44": "OE1" <-> "OE2" Residue "Q ARG 104": "NH1" <-> "NH2" Residue "Q ASP 163": "OD1" <-> "OD2" Residue "Q GLU 227": "OE1" <-> "OE2" Residue "Q ARG 229": "NH1" <-> "NH2" Residue "Q GLU 238": "OE1" <-> "OE2" Residue "Q GLU 361": "OE1" <-> "OE2" Residue "R ARG 15": "NH1" <-> "NH2" Residue "R GLU 16": "OE1" <-> "OE2" Residue "R ARG 19": "NH1" <-> "NH2" Residue "R GLU 64": "OE1" <-> "OE2" Residue "R GLU 107": "OE1" <-> "OE2" Residue "R GLU 111": "OE1" <-> "OE2" Residue "S GLU 43": "OE1" <-> "OE2" Residue "S GLU 44": "OE1" <-> "OE2" Residue "S ARG 104": "NH1" <-> "NH2" Residue "S ASP 163": "OD1" <-> "OD2" Residue "S GLU 227": "OE1" <-> "OE2" Residue "S ARG 229": "NH1" <-> "NH2" Residue "S GLU 238": "OE1" <-> "OE2" Residue "S GLU 361": "OE1" <-> "OE2" Residue "T ARG 15": "NH1" <-> "NH2" Residue "T GLU 16": "OE1" <-> "OE2" Residue "T ARG 19": "NH1" <-> "NH2" Residue "T GLU 64": "OE1" <-> "OE2" Residue "T GLU 107": "OE1" <-> "OE2" Residue "T GLU 111": "OE1" <-> "OE2" Residue "U GLU 43": "OE1" <-> "OE2" Residue "U GLU 44": "OE1" <-> "OE2" Residue "U ARG 104": "NH1" <-> "NH2" Residue "U ASP 163": "OD1" <-> "OD2" Residue "U GLU 227": "OE1" <-> "OE2" Residue "U ARG 229": "NH1" <-> "NH2" Residue "U GLU 238": "OE1" <-> "OE2" Residue "U GLU 361": "OE1" <-> "OE2" Residue "V ARG 15": "NH1" <-> "NH2" Residue "V GLU 16": "OE1" <-> "OE2" Residue "V ARG 19": "NH1" <-> "NH2" Residue "V GLU 64": "OE1" <-> "OE2" Residue "V GLU 107": "OE1" <-> "OE2" Residue "V GLU 111": "OE1" <-> "OE2" Residue "W GLU 43": "OE1" <-> "OE2" Residue "W GLU 44": "OE1" <-> "OE2" Residue "W ARG 104": "NH1" <-> "NH2" Residue "W ASP 163": "OD1" <-> "OD2" Residue "W GLU 227": "OE1" <-> "OE2" Residue "W ARG 229": "NH1" <-> "NH2" Residue "W GLU 238": "OE1" <-> "OE2" Residue "W GLU 361": "OE1" <-> "OE2" Residue "X ARG 15": "NH1" <-> "NH2" Residue "X GLU 16": "OE1" <-> "OE2" Residue "X ARG 19": "NH1" <-> "NH2" Residue "X GLU 64": "OE1" <-> "OE2" Residue "X GLU 107": "OE1" <-> "OE2" Residue "X GLU 111": "OE1" <-> "OE2" Residue "Y GLU 43": "OE1" <-> "OE2" Residue "Y GLU 44": "OE1" <-> "OE2" Residue "Y ARG 104": "NH1" <-> "NH2" Residue "Y ASP 163": "OD1" <-> "OD2" Residue "Y GLU 227": "OE1" <-> "OE2" Residue "Y ARG 229": "NH1" <-> "NH2" Residue "Y GLU 238": "OE1" <-> "OE2" Residue "Y GLU 361": "OE1" <-> "OE2" Residue "Z ARG 15": "NH1" <-> "NH2" Residue "Z GLU 16": "OE1" <-> "OE2" Residue "Z ARG 19": "NH1" <-> "NH2" Residue "Z GLU 64": "OE1" <-> "OE2" Residue "Z GLU 107": "OE1" <-> "OE2" Residue "Z GLU 111": "OE1" <-> "OE2" Residue "a GLU 43": "OE1" <-> "OE2" Residue "a GLU 44": "OE1" <-> "OE2" Residue "a ARG 104": "NH1" <-> "NH2" Residue "a ASP 163": "OD1" <-> "OD2" Residue "a GLU 227": "OE1" <-> "OE2" Residue "a ARG 229": "NH1" <-> "NH2" Residue "a GLU 238": "OE1" <-> "OE2" Residue "a GLU 361": "OE1" <-> "OE2" Residue "b ARG 15": "NH1" <-> "NH2" Residue "b GLU 16": "OE1" <-> "OE2" Residue "b ARG 19": "NH1" <-> "NH2" Residue "b GLU 64": "OE1" <-> "OE2" Residue "b GLU 107": "OE1" <-> "OE2" Residue "b GLU 111": "OE1" <-> "OE2" Residue "c GLU 43": "OE1" <-> "OE2" Residue "c GLU 44": "OE1" <-> "OE2" Residue "c ARG 104": "NH1" <-> "NH2" Residue "c ASP 163": "OD1" <-> "OD2" Residue "c GLU 227": "OE1" <-> "OE2" Residue "c ARG 229": "NH1" <-> "NH2" Residue "c GLU 238": "OE1" <-> "OE2" Residue "c GLU 361": "OE1" <-> "OE2" Residue "d ARG 15": "NH1" <-> "NH2" Residue "d GLU 16": "OE1" <-> "OE2" Residue "d ARG 19": "NH1" <-> "NH2" Residue "d GLU 64": "OE1" <-> "OE2" Residue "d GLU 107": "OE1" <-> "OE2" Residue "d GLU 111": "OE1" <-> "OE2" Residue "e GLU 43": "OE1" <-> "OE2" Residue "e GLU 44": "OE1" <-> "OE2" Residue "e ARG 104": "NH1" <-> "NH2" Residue "e ASP 163": "OD1" <-> "OD2" Residue "e GLU 227": "OE1" <-> "OE2" Residue "e ARG 229": "NH1" <-> "NH2" Residue "e GLU 238": "OE1" <-> "OE2" Residue "e GLU 361": "OE1" <-> "OE2" Residue "f ARG 15": "NH1" <-> "NH2" Residue "f GLU 16": "OE1" <-> "OE2" Residue "f ARG 19": "NH1" <-> "NH2" Residue "f GLU 64": "OE1" <-> "OE2" Residue "f GLU 107": "OE1" <-> "OE2" Residue "f GLU 111": "OE1" <-> "OE2" Time to flip residues: 0.19s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/chem_data/mon_lib" Total number of atoms: 126512 Number of models: 1 Model: "" Number of chains: 48 Chain: "A" Number of atoms: 7040 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1063, 7040 Classifications: {'peptide': 1063} Incomplete info: {'backbone_only': 20, 'truncation_to_alanine': 515} Link IDs: {'PTRANS': 25, 'TRANS': 1037} Chain breaks: 43 Unresolved chain link angles: 3 Unresolved non-hydrogen bonds: 1106 Unresolved non-hydrogen angles: 1658 Unresolved non-hydrogen dihedrals: 557 Unresolved non-hydrogen chiralities: 24 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 1, 'UNK:plan-1': 518, 'ARG:plan': 2, 'ASP:plan': 3} Unresolved non-hydrogen planarities: 545 Chain: "B" Number of atoms: 840 Number of conformers: 1 Conformer: "" Number of residues, atoms: 102, 840 Classifications: {'peptide': 102} Link IDs: {'PTRANS': 3, 'TRANS': 98} Chain: "C" Number of atoms: 7040 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1063, 7040 Classifications: {'peptide': 1063} Incomplete info: {'backbone_only': 20, 'truncation_to_alanine': 515} Link IDs: {'PTRANS': 25, 'TRANS': 1037} Chain breaks: 43 Unresolved chain link angles: 3 Unresolved non-hydrogen bonds: 1106 Unresolved non-hydrogen angles: 1658 Unresolved non-hydrogen dihedrals: 557 Unresolved non-hydrogen chiralities: 24 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 1, 'UNK:plan-1': 518, 'ARG:plan': 2, 'ASP:plan': 3} Unresolved non-hydrogen planarities: 545 Chain: "D" Number of atoms: 840 Number of conformers: 1 Conformer: "" Number of residues, atoms: 102, 840 Classifications: {'peptide': 102} Link IDs: {'PTRANS': 3, 'TRANS': 98} Chain: "E" Number of atoms: 7040 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1063, 7040 Classifications: {'peptide': 1063} Incomplete info: {'backbone_only': 20, 'truncation_to_alanine': 515} Link IDs: {'PTRANS': 25, 'TRANS': 1037} Chain breaks: 43 Unresolved chain link angles: 3 Unresolved non-hydrogen bonds: 1106 Unresolved non-hydrogen angles: 1658 Unresolved non-hydrogen dihedrals: 557 Unresolved non-hydrogen chiralities: 24 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 1, 'UNK:plan-1': 518, 'ARG:plan': 2, 'ASP:plan': 3} Unresolved non-hydrogen planarities: 545 Chain: "F" Number of atoms: 840 Number of conformers: 1 Conformer: "" Number of residues, atoms: 102, 840 Classifications: {'peptide': 102} Link IDs: {'PTRANS': 3, 'TRANS': 98} Chain: "G" Number of atoms: 7040 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1063, 7040 Classifications: {'peptide': 1063} Incomplete info: {'backbone_only': 20, 'truncation_to_alanine': 515} Link IDs: {'PTRANS': 25, 'TRANS': 1037} Chain breaks: 43 Unresolved chain link angles: 3 Unresolved non-hydrogen bonds: 1106 Unresolved non-hydrogen angles: 1658 Unresolved non-hydrogen dihedrals: 557 Unresolved non-hydrogen chiralities: 24 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 1, 'UNK:plan-1': 518, 'ARG:plan': 2, 'ASP:plan': 3} Unresolved non-hydrogen planarities: 545 Chain: "H" Number of atoms: 840 Number of conformers: 1 Conformer: "" Number of residues, atoms: 102, 840 Classifications: {'peptide': 102} Link IDs: {'PTRANS': 3, 'TRANS': 98} Chain: "I" Number of atoms: 7040 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1063, 7040 Classifications: {'peptide': 1063} Incomplete info: {'backbone_only': 20, 'truncation_to_alanine': 515} Link IDs: {'PTRANS': 25, 'TRANS': 1037} Chain breaks: 43 Unresolved chain link angles: 3 Unresolved non-hydrogen bonds: 1106 Unresolved non-hydrogen angles: 1658 Unresolved non-hydrogen dihedrals: 557 Unresolved non-hydrogen chiralities: 24 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 1, 'UNK:plan-1': 518, 'ARG:plan': 2, 'ASP:plan': 3} Unresolved non-hydrogen planarities: 545 Chain: "J" Number of atoms: 840 Number of conformers: 1 Conformer: "" Number of residues, atoms: 102, 840 Classifications: {'peptide': 102} Link IDs: {'PTRANS': 3, 'TRANS': 98} Chain: "K" Number of atoms: 7040 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1063, 7040 Classifications: {'peptide': 1063} Incomplete info: {'backbone_only': 20, 'truncation_to_alanine': 515} Link IDs: {'PTRANS': 25, 'TRANS': 1037} Chain breaks: 43 Unresolved chain link angles: 3 Unresolved non-hydrogen bonds: 1106 Unresolved non-hydrogen angles: 1658 Unresolved non-hydrogen dihedrals: 557 Unresolved non-hydrogen chiralities: 24 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 1, 'UNK:plan-1': 518, 'ARG:plan': 2, 'ASP:plan': 3} Unresolved non-hydrogen planarities: 545 Chain: "L" Number of atoms: 840 Number of conformers: 1 Conformer: "" Number of residues, atoms: 102, 840 Classifications: {'peptide': 102} Link IDs: {'PTRANS': 3, 'TRANS': 98} Chain: "M" Number of atoms: 7040 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1063, 7040 Classifications: {'peptide': 1063} Incomplete info: {'backbone_only': 20, 'truncation_to_alanine': 515} Link IDs: {'PTRANS': 25, 'TRANS': 1037} Chain breaks: 43 Unresolved chain link angles: 3 Unresolved non-hydrogen bonds: 1106 Unresolved non-hydrogen angles: 1658 Unresolved non-hydrogen dihedrals: 557 Unresolved non-hydrogen chiralities: 24 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 1, 'UNK:plan-1': 518, 'ARG:plan': 2, 'ASP:plan': 3} Unresolved non-hydrogen planarities: 545 Chain: "N" Number of atoms: 840 Number of conformers: 1 Conformer: "" Number of residues, atoms: 102, 840 Classifications: {'peptide': 102} Link IDs: {'PTRANS': 3, 'TRANS': 98} Chain: "O" Number of atoms: 7040 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1063, 7040 Classifications: {'peptide': 1063} Incomplete info: {'backbone_only': 20, 'truncation_to_alanine': 515} Link IDs: {'PTRANS': 25, 'TRANS': 1037} Chain breaks: 43 Unresolved chain link angles: 3 Unresolved non-hydrogen bonds: 1106 Unresolved non-hydrogen angles: 1658 Unresolved non-hydrogen dihedrals: 557 Unresolved non-hydrogen chiralities: 24 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 1, 'UNK:plan-1': 518, 'ARG:plan': 2, 'ASP:plan': 3} Unresolved non-hydrogen planarities: 545 Chain: "P" Number of atoms: 840 Number of conformers: 1 Conformer: "" Number of residues, atoms: 102, 840 Classifications: {'peptide': 102} Link IDs: {'PTRANS': 3, 'TRANS': 98} Chain: "Q" Number of atoms: 7040 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1063, 7040 Classifications: {'peptide': 1063} Incomplete info: {'backbone_only': 20, 'truncation_to_alanine': 515} Link IDs: {'PTRANS': 25, 'TRANS': 1037} Chain breaks: 43 Unresolved chain link angles: 3 Unresolved non-hydrogen bonds: 1106 Unresolved non-hydrogen angles: 1658 Unresolved non-hydrogen dihedrals: 557 Unresolved non-hydrogen chiralities: 24 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 1, 'UNK:plan-1': 518, 'ARG:plan': 2, 'ASP:plan': 3} Unresolved non-hydrogen planarities: 545 Chain: "R" Number of atoms: 840 Number of conformers: 1 Conformer: "" Number of residues, atoms: 102, 840 Classifications: {'peptide': 102} Link IDs: {'PTRANS': 3, 'TRANS': 98} Chain: "S" Number of atoms: 7040 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1063, 7040 Classifications: {'peptide': 1063} Incomplete info: {'backbone_only': 20, 'truncation_to_alanine': 515} Link IDs: {'PTRANS': 25, 'TRANS': 1037} Chain breaks: 43 Unresolved chain link angles: 3 Unresolved non-hydrogen bonds: 1106 Unresolved non-hydrogen angles: 1658 Unresolved non-hydrogen dihedrals: 557 Unresolved non-hydrogen chiralities: 24 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 1, 'UNK:plan-1': 518, 'ARG:plan': 2, 'ASP:plan': 3} Unresolved non-hydrogen planarities: 545 Chain: "T" Number of atoms: 840 Number of conformers: 1 Conformer: "" Number of residues, atoms: 102, 840 Classifications: {'peptide': 102} Link IDs: {'PTRANS': 3, 'TRANS': 98} Chain: "U" Number of atoms: 7040 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1063, 7040 Classifications: {'peptide': 1063} Incomplete info: {'backbone_only': 20, 'truncation_to_alanine': 515} Link IDs: {'PTRANS': 25, 'TRANS': 1037} Chain breaks: 43 Unresolved chain link angles: 3 Unresolved non-hydrogen bonds: 1106 Unresolved non-hydrogen angles: 1658 Unresolved non-hydrogen dihedrals: 557 Unresolved non-hydrogen chiralities: 24 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 1, 'UNK:plan-1': 518, 'ARG:plan': 2, 'ASP:plan': 3} Unresolved non-hydrogen planarities: 545 Chain: "V" Number of atoms: 840 Number of conformers: 1 Conformer: "" Number of residues, atoms: 102, 840 Classifications: {'peptide': 102} Link IDs: {'PTRANS': 3, 'TRANS': 98} Chain: "W" Number of atoms: 7040 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1063, 7040 Classifications: {'peptide': 1063} Incomplete info: {'backbone_only': 20, 'truncation_to_alanine': 515} Link IDs: {'PTRANS': 25, 'TRANS': 1037} Chain breaks: 43 Unresolved chain link angles: 3 Unresolved non-hydrogen bonds: 1106 Unresolved non-hydrogen angles: 1658 Unresolved non-hydrogen dihedrals: 557 Unresolved non-hydrogen chiralities: 24 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 1, 'UNK:plan-1': 518, 'ARG:plan': 2, 'ASP:plan': 3} Unresolved non-hydrogen planarities: 545 Chain: "X" Number of atoms: 840 Number of conformers: 1 Conformer: "" Number of residues, atoms: 102, 840 Classifications: {'peptide': 102} Link IDs: {'PTRANS': 3, 'TRANS': 98} Chain: "Y" Number of atoms: 7040 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1063, 7040 Classifications: {'peptide': 1063} Incomplete info: {'backbone_only': 20, 'truncation_to_alanine': 515} Link IDs: {'PTRANS': 25, 'TRANS': 1037} Chain breaks: 43 Unresolved chain link angles: 3 Unresolved non-hydrogen bonds: 1106 Unresolved non-hydrogen angles: 1658 Unresolved non-hydrogen dihedrals: 557 Unresolved non-hydrogen chiralities: 24 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 1, 'UNK:plan-1': 518, 'ARG:plan': 2, 'ASP:plan': 3} Unresolved non-hydrogen planarities: 545 Chain: "Z" Number of atoms: 840 Number of conformers: 1 Conformer: "" Number of residues, atoms: 102, 840 Classifications: {'peptide': 102} Link IDs: {'PTRANS': 3, 'TRANS': 98} Chain: "a" Number of atoms: 7040 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1063, 7040 Classifications: {'peptide': 1063} Incomplete info: {'backbone_only': 20, 'truncation_to_alanine': 515} Link IDs: {'PTRANS': 25, 'TRANS': 1037} Chain breaks: 43 Unresolved chain link angles: 3 Unresolved non-hydrogen bonds: 1106 Unresolved non-hydrogen angles: 1658 Unresolved non-hydrogen dihedrals: 557 Unresolved non-hydrogen chiralities: 24 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 1, 'UNK:plan-1': 518, 'ARG:plan': 2, 'ASP:plan': 3} Unresolved non-hydrogen planarities: 545 Chain: "b" Number of atoms: 840 Number of conformers: 1 Conformer: "" Number of residues, atoms: 102, 840 Classifications: {'peptide': 102} Link IDs: {'PTRANS': 3, 'TRANS': 98} Chain: "c" Number of atoms: 7040 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1063, 7040 Classifications: {'peptide': 1063} Incomplete info: {'backbone_only': 20, 'truncation_to_alanine': 515} Link IDs: {'PTRANS': 25, 'TRANS': 1037} Chain breaks: 43 Unresolved chain link angles: 3 Unresolved non-hydrogen bonds: 1106 Unresolved non-hydrogen angles: 1658 Unresolved non-hydrogen dihedrals: 557 Unresolved non-hydrogen chiralities: 24 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 1, 'UNK:plan-1': 518, 'ARG:plan': 2, 'ASP:plan': 3} Unresolved non-hydrogen planarities: 545 Chain: "d" Number of atoms: 840 Number of conformers: 1 Conformer: "" Number of residues, atoms: 102, 840 Classifications: {'peptide': 102} Link IDs: {'PTRANS': 3, 'TRANS': 98} Chain: "e" Number of atoms: 7040 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1063, 7040 Classifications: {'peptide': 1063} Incomplete info: {'backbone_only': 20, 'truncation_to_alanine': 515} Link IDs: {'PTRANS': 25, 'TRANS': 1037} Chain breaks: 43 Unresolved chain link angles: 3 Unresolved non-hydrogen bonds: 1106 Unresolved non-hydrogen angles: 1658 Unresolved non-hydrogen dihedrals: 557 Unresolved non-hydrogen chiralities: 24 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 1, 'UNK:plan-1': 518, 'ARG:plan': 2, 'ASP:plan': 3} Unresolved non-hydrogen planarities: 545 Chain: "f" Number of atoms: 840 Number of conformers: 1 Conformer: "" Number of residues, atoms: 102, 840 Classifications: {'peptide': 102} Link IDs: {'PTRANS': 3, 'TRANS': 98} Chain: "A" Number of atoms: 27 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 27 Unusual residues: {'ADP': 1} Classifications: {'undetermined': 1} Chain: "C" Number of atoms: 27 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 27 Unusual residues: {'ADP': 1} Classifications: {'undetermined': 1} Chain: "E" Number of atoms: 27 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 27 Unusual residues: {'ADP': 1} Classifications: {'undetermined': 1} Chain: "G" Number of atoms: 27 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 27 Unusual residues: {'ADP': 1} Classifications: {'undetermined': 1} Chain: "I" Number of atoms: 27 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 27 Unusual residues: {'ADP': 1} Classifications: {'undetermined': 1} Chain: "K" Number of atoms: 27 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 27 Unusual residues: {'ADP': 1} Classifications: {'undetermined': 1} Chain: "M" Number of atoms: 27 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 27 Unusual residues: {'ADP': 1} Classifications: {'undetermined': 1} Chain: "O" Number of atoms: 27 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 27 Unusual residues: {'ADP': 1} Classifications: {'undetermined': 1} Chain: "Q" Number of atoms: 27 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 27 Unusual residues: {'ADP': 1} Classifications: {'undetermined': 1} Chain: "S" Number of atoms: 27 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 27 Unusual residues: {'ADP': 1} Classifications: {'undetermined': 1} Chain: "U" Number of atoms: 27 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 27 Unusual residues: {'ADP': 1} Classifications: {'undetermined': 1} Chain: "W" Number of atoms: 27 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 27 Unusual residues: {'ADP': 1} Classifications: {'undetermined': 1} Chain: "Y" Number of atoms: 27 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 27 Unusual residues: {'ADP': 1} Classifications: {'undetermined': 1} Chain: "a" Number of atoms: 27 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 27 Unusual residues: {'ADP': 1} Classifications: {'undetermined': 1} Chain: "c" Number of atoms: 27 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 27 Unusual residues: {'ADP': 1} Classifications: {'undetermined': 1} Chain: "e" Number of atoms: 27 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 27 Unusual residues: {'ADP': 1} Classifications: {'undetermined': 1} Time building chain proxies: 43.93, per 1000 atoms: 0.35 Number of scatterers: 126512 At special positions: 0 Unit cell: (296.14, 296.14, 188.94, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 5 Type Number sf(0) S 464 16.00 P 32 15.00 O 23808 8.00 N 23072 7.00 C 79136 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=0, symmetry=0 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.50 Amino acid : False - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 36.70 Conformation dependent library (CDL) restraints added in 10.6 seconds 20192 Ramachandran restraints generated. 10096 Oldfield, 0 Emsley, 10096 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 36384 Finding SS restraints... Warning!!! ksdssp method is not applicable for structures that cannot fit in PDB format. Switching to from_ca. running find_ss_from_ca liberal... Secondary structure from input PDB file: 688 helices and 16 sheets defined 77.7% alpha, 2.9% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 20.93 Creating SS restraints... Processing helix chain 'A' and resid 11 through 21 removed outlier: 3.657A pdb=" N ILE A 15 " --> pdb=" O GLN A 11 " (cutoff:3.500A) removed outlier: 5.221A pdb=" N SER A 17 " --> pdb=" O LYS A 13 " (cutoff:3.500A) removed outlier: 4.088A pdb=" N VAL A 18 " --> pdb=" O ASP A 14 " (cutoff:3.500A) removed outlier: 4.446A pdb=" N PHE A 19 " --> pdb=" O ILE A 15 " (cutoff:3.500A) removed outlier: 4.185A pdb=" N GLU A 20 " --> pdb=" O LEU A 16 " (cutoff:3.500A) removed outlier: 5.694A pdb=" N ASP A 21 " --> pdb=" O SER A 17 " (cutoff:3.500A) Processing helix chain 'A' and resid 22 through 27 removed outlier: 4.110A pdb=" N PHE A 27 " --> pdb=" O PHE A 23 " (cutoff:3.500A) Processing helix chain 'A' and resid 28 through 33 removed outlier: 4.461A pdb=" N VAL A 32 " --> pdb=" O ASP A 28 " (cutoff:3.500A) removed outlier: 3.892A pdb=" N GLN A 33 " --> pdb=" O CYS A 29 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 28 through 33' Processing helix chain 'A' and resid 36 through 41 removed outlier: 3.554A pdb=" N LEU A 40 " --> pdb=" O PRO A 36 " (cutoff:3.500A) removed outlier: 4.398A pdb=" N SER A 41 " --> pdb=" O LYS A 37 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 36 through 41' Processing helix chain 'A' and resid 42 through 50 Processing helix chain 'A' and resid 53 through 69 removed outlier: 3.875A pdb=" N SER A 67 " --> pdb=" O TRP A 63 " (cutoff:3.500A) removed outlier: 4.350A pdb=" N LYS A 68 " --> pdb=" O THR A 64 " (cutoff:3.500A) removed outlier: 5.496A pdb=" N GLN A 69 " --> pdb=" O LEU A 65 " (cutoff:3.500A) Processing helix chain 'A' and resid 70 through 79 removed outlier: 3.614A pdb=" N PHE A 76 " --> pdb=" O MET A 72 " (cutoff:3.500A) Processing helix chain 'A' and resid 85 through 98 removed outlier: 3.610A pdb=" N MET A 89 " --> pdb=" O TYR A 85 " (cutoff:3.500A) Proline residue: A 91 - end of helix removed outlier: 3.507A pdb=" N ARG A 97 " --> pdb=" O LYS A 93 " (cutoff:3.500A) Processing helix chain 'A' and resid 100 through 118 removed outlier: 3.929A pdb=" N GLN A 109 " --> pdb=" O MET A 105 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N ASP A 111 " --> pdb=" O ILE A 107 " (cutoff:3.500A) Processing helix chain 'A' and resid 128 through 141 removed outlier: 3.648A pdb=" N GLU A 140 " --> pdb=" O GLN A 136 " (cutoff:3.500A) Processing helix chain 'A' and resid 156 through 168 removed outlier: 5.459A pdb=" N TYR A 168 " --> pdb=" O VAL A 164 " (cutoff:3.500A) Processing helix chain 'A' and resid 169 through 175 removed outlier: 3.892A pdb=" N LYS A 173 " --> pdb=" O LYS A 169 " (cutoff:3.500A) removed outlier: 4.421A pdb=" N MET A 174 " --> pdb=" O VAL A 170 " (cutoff:3.500A) Processing helix chain 'A' and resid 188 through 204 removed outlier: 3.674A pdb=" N VAL A 192 " --> pdb=" O SER A 188 " (cutoff:3.500A) removed outlier: 3.925A pdb=" N LEU A 193 " --> pdb=" O PRO A 189 " (cutoff:3.500A) Processing helix chain 'A' and resid 216 through 235 removed outlier: 3.629A pdb=" N ILE A 221 " --> pdb=" O ILE A 217 " (cutoff:3.500A) removed outlier: 3.767A pdb=" N LYS A 233 " --> pdb=" O ARG A 229 " (cutoff:3.500A) removed outlier: 4.301A pdb=" N SER A 234 " --> pdb=" O ARG A 230 " (cutoff:3.500A) removed outlier: 5.312A pdb=" N LYS A 235 " --> pdb=" O LEU A 231 " (cutoff:3.500A) Processing helix chain 'A' and resid 249 through 257 removed outlier: 4.511A pdb=" N TRP A 253 " --> pdb=" O ASN A 249 " (cutoff:3.500A) removed outlier: 3.562A pdb=" N ASN A 254 " --> pdb=" O ALA A 250 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N ALA A 255 " --> pdb=" O LYS A 251 " (cutoff:3.500A) Processing helix chain 'A' and resid 268 through 276 removed outlier: 3.530A pdb=" N THR A 272 " --> pdb=" O PHE A 268 " (cutoff:3.500A) removed outlier: 5.868A pdb=" N SER A 276 " --> pdb=" O THR A 272 " (cutoff:3.500A) Processing helix chain 'A' and resid 293 through 306 removed outlier: 4.893A pdb=" N LYS A 298 " --> pdb=" O PRO A 294 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N LYS A 303 " --> pdb=" O SER A 299 " (cutoff:3.500A) removed outlier: 4.055A pdb=" N TYR A 304 " --> pdb=" O LEU A 300 " (cutoff:3.500A) Processing helix chain 'A' and resid 307 through 315 removed outlier: 4.369A pdb=" N ASP A 311 " --> pdb=" O CYS A 307 " (cutoff:3.500A) removed outlier: 4.520A pdb=" N LEU A 312 " --> pdb=" O ARG A 308 " (cutoff:3.500A) Proline residue: A 313 - end of helix No H-bonds generated for 'chain 'A' and resid 307 through 315' Processing helix chain 'A' and resid 320 through 333 Processing helix chain 'A' and resid 337 through 343 removed outlier: 4.050A pdb=" N LYS A 342 " --> pdb=" O TRP A 338 " (cutoff:3.500A) Processing helix chain 'A' and resid 345 through 361 removed outlier: 4.513A pdb=" N THR A 350 " --> pdb=" O CYS A 346 " (cutoff:3.500A) removed outlier: 5.142A pdb=" N THR A 351 " --> pdb=" O ASP A 347 " (cutoff:3.500A) removed outlier: 4.714A pdb=" N SER A 356 " --> pdb=" O ILE A 352 " (cutoff:3.500A) removed outlier: 5.763A pdb=" N LEU A 357 " --> pdb=" O ILE A 353 " (cutoff:3.500A) removed outlier: 4.160A pdb=" N ASN A 358 " --> pdb=" O GLU A 354 " (cutoff:3.500A) removed outlier: 4.844A pdb=" N VAL A 359 " --> pdb=" O SER A 355 " (cutoff:3.500A) removed outlier: 4.355A pdb=" N LEU A 360 " --> pdb=" O SER A 356 " (cutoff:3.500A) removed outlier: 5.353A pdb=" N GLU A 361 " --> pdb=" O LEU A 357 " (cutoff:3.500A) Processing helix chain 'A' and resid 364 through 376 removed outlier: 3.758A pdb=" N MET A 368 " --> pdb=" O GLU A 364 " (cutoff:3.500A) removed outlier: 3.867A pdb=" N LEU A 372 " --> pdb=" O MET A 368 " (cutoff:3.500A) removed outlier: 4.331A pdb=" N SER A 373 " --> pdb=" O PHE A 369 " (cutoff:3.500A) removed outlier: 5.131A pdb=" N VAL A 374 " --> pdb=" O ASP A 370 " (cutoff:3.500A) removed outlier: 4.803A pdb=" N PHE A 375 " --> pdb=" O ARG A 371 " (cutoff:3.500A) Proline residue: A 376 - end of helix Processing helix chain 'A' and resid 382 through 389 removed outlier: 3.954A pdb=" N LEU A 388 " --> pdb=" O ILE A 384 " (cutoff:3.500A) removed outlier: 3.851A pdb=" N ILE A 389 " --> pdb=" O LEU A 385 " (cutoff:3.500A) Processing helix chain 'A' and resid 396 through 409 Processing helix chain 'A' and resid 429 through 435 removed outlier: 3.606A pdb=" N LEU A 433 " --> pdb=" O LEU A 429 " (cutoff:3.500A) removed outlier: 3.752A pdb=" N GLU A 434 " --> pdb=" O LYS A 430 " (cutoff:3.500A) removed outlier: 4.298A pdb=" N ASN A 435 " --> pdb=" O VAL A 431 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 429 through 435' Processing helix chain 'A' and resid 437 through 454 removed outlier: 5.439A pdb=" N ARG A 441 " --> pdb=" O TYR A 437 " (cutoff:3.500A) Proline residue: A 450 - end of helix removed outlier: 4.702A pdb=" N ASP A 454 " --> pdb=" O PRO A 450 " (cutoff:3.500A) Processing helix chain 'A' and resid 464 through 479 removed outlier: 4.875A pdb=" N TYR A 468 " --> pdb=" O ASP A 464 " (cutoff:3.500A) removed outlier: 4.793A pdb=" N GLY A 472 " --> pdb=" O TYR A 468 " (cutoff:3.500A) removed outlier: 4.245A pdb=" N HIS A 473 " --> pdb=" O SER A 469 " (cutoff:3.500A) Processing helix chain 'A' and resid 480 through 487 Processing helix chain 'A' and resid 491 through 503 removed outlier: 4.300A pdb=" N ARG A 495 " --> pdb=" O PHE A 491 " (cutoff:3.500A) removed outlier: 3.724A pdb=" N HIS A 503 " --> pdb=" O GLN A 499 " (cutoff:3.500A) Processing helix chain 'A' and resid 516 through 527 removed outlier: 3.718A pdb=" N GLN A 520 " --> pdb=" O ASN A 516 " (cutoff:3.500A) Proline residue: A 526 - end of helix Processing helix chain 'A' and resid 532 through 549 removed outlier: 3.512A pdb=" N PHE A 545 " --> pdb=" O ALA A 541 " (cutoff:3.500A) Proline residue: A 547 - end of helix Processing helix chain 'A' and resid 558 through 567 removed outlier: 4.218A pdb=" N LEU A 562 " --> pdb=" O TYR A 558 " (cutoff:3.500A) removed outlier: 4.057A pdb=" N MET A 567 " --> pdb=" O ARG A 563 " (cutoff:3.500A) Processing helix chain 'A' and resid 571 through 583 removed outlier: 3.631A pdb=" N GLU A 575 " --> pdb=" O GLU A 571 " (cutoff:3.500A) Processing helix chain 'A' and resid 119 through 124 removed outlier: 4.159A pdb=" N ASN A 124 " --> pdb=" O VAL A 119 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 119 through 124' Processing helix chain 'A' and resid 423 through 428 removed outlier: 4.899A pdb=" N GLU A 428 " --> pdb=" O PRO A 423 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 423 through 428' Processing helix chain 'C' and resid 11 through 21 removed outlier: 3.657A pdb=" N ILE C 15 " --> pdb=" O GLN C 11 " (cutoff:3.500A) removed outlier: 5.221A pdb=" N SER C 17 " --> pdb=" O LYS C 13 " (cutoff:3.500A) removed outlier: 4.087A pdb=" N VAL C 18 " --> pdb=" O ASP C 14 " (cutoff:3.500A) removed outlier: 4.445A pdb=" N PHE C 19 " --> pdb=" O ILE C 15 " (cutoff:3.500A) removed outlier: 4.185A pdb=" N GLU C 20 " --> pdb=" O LEU C 16 " (cutoff:3.500A) removed outlier: 5.693A pdb=" N ASP C 21 " --> pdb=" O SER C 17 " (cutoff:3.500A) Processing helix chain 'C' and resid 22 through 27 removed outlier: 4.110A pdb=" N PHE C 27 " --> pdb=" O PHE C 23 " (cutoff:3.500A) Processing helix chain 'C' and resid 28 through 33 removed outlier: 4.461A pdb=" N VAL C 32 " --> pdb=" O ASP C 28 " (cutoff:3.500A) removed outlier: 3.892A pdb=" N GLN C 33 " --> pdb=" O CYS C 29 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 28 through 33' Processing helix chain 'C' and resid 36 through 41 removed outlier: 3.555A pdb=" N LEU C 40 " --> pdb=" O PRO C 36 " (cutoff:3.500A) removed outlier: 4.398A pdb=" N SER C 41 " --> pdb=" O LYS C 37 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 36 through 41' Processing helix chain 'C' and resid 42 through 50 Processing helix chain 'C' and resid 53 through 69 removed outlier: 3.875A pdb=" N SER C 67 " --> pdb=" O TRP C 63 " (cutoff:3.500A) removed outlier: 4.351A pdb=" N LYS C 68 " --> pdb=" O THR C 64 " (cutoff:3.500A) removed outlier: 5.496A pdb=" N GLN C 69 " --> pdb=" O LEU C 65 " (cutoff:3.500A) Processing helix chain 'C' and resid 70 through 79 removed outlier: 3.614A pdb=" N PHE C 76 " --> pdb=" O MET C 72 " (cutoff:3.500A) Processing helix chain 'C' and resid 85 through 98 removed outlier: 3.610A pdb=" N MET C 89 " --> pdb=" O TYR C 85 " (cutoff:3.500A) Proline residue: C 91 - end of helix removed outlier: 3.506A pdb=" N ARG C 97 " --> pdb=" O LYS C 93 " (cutoff:3.500A) Processing helix chain 'C' and resid 100 through 118 removed outlier: 3.929A pdb=" N GLN C 109 " --> pdb=" O MET C 105 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N ASP C 111 " --> pdb=" O ILE C 107 " (cutoff:3.500A) Processing helix chain 'C' and resid 128 through 141 removed outlier: 3.648A pdb=" N GLU C 140 " --> pdb=" O GLN C 136 " (cutoff:3.500A) Processing helix chain 'C' and resid 156 through 168 removed outlier: 5.460A pdb=" N TYR C 168 " --> pdb=" O VAL C 164 " (cutoff:3.500A) Processing helix chain 'C' and resid 169 through 175 removed outlier: 3.892A pdb=" N LYS C 173 " --> pdb=" O LYS C 169 " (cutoff:3.500A) removed outlier: 4.420A pdb=" N MET C 174 " --> pdb=" O VAL C 170 " (cutoff:3.500A) Processing helix chain 'C' and resid 188 through 204 removed outlier: 3.674A pdb=" N VAL C 192 " --> pdb=" O SER C 188 " (cutoff:3.500A) removed outlier: 3.925A pdb=" N LEU C 193 " --> pdb=" O PRO C 189 " (cutoff:3.500A) Processing helix chain 'C' and resid 216 through 235 removed outlier: 3.629A pdb=" N ILE C 221 " --> pdb=" O ILE C 217 " (cutoff:3.500A) removed outlier: 3.767A pdb=" N LYS C 233 " --> pdb=" O ARG C 229 " (cutoff:3.500A) removed outlier: 4.301A pdb=" N SER C 234 " --> pdb=" O ARG C 230 " (cutoff:3.500A) removed outlier: 5.312A pdb=" N LYS C 235 " --> pdb=" O LEU C 231 " (cutoff:3.500A) Processing helix chain 'C' and resid 249 through 257 removed outlier: 4.511A pdb=" N TRP C 253 " --> pdb=" O ASN C 249 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N ASN C 254 " --> pdb=" O ALA C 250 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N ALA C 255 " --> pdb=" O LYS C 251 " (cutoff:3.500A) Processing helix chain 'C' and resid 268 through 276 removed outlier: 3.531A pdb=" N THR C 272 " --> pdb=" O PHE C 268 " (cutoff:3.500A) removed outlier: 5.868A pdb=" N SER C 276 " --> pdb=" O THR C 272 " (cutoff:3.500A) Processing helix chain 'C' and resid 293 through 306 removed outlier: 4.893A pdb=" N LYS C 298 " --> pdb=" O PRO C 294 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N LYS C 303 " --> pdb=" O SER C 299 " (cutoff:3.500A) removed outlier: 4.056A pdb=" N TYR C 304 " --> pdb=" O LEU C 300 " (cutoff:3.500A) Processing helix chain 'C' and resid 307 through 315 removed outlier: 4.369A pdb=" N ASP C 311 " --> pdb=" O CYS C 307 " (cutoff:3.500A) removed outlier: 4.520A pdb=" N LEU C 312 " --> pdb=" O ARG C 308 " (cutoff:3.500A) Proline residue: C 313 - end of helix No H-bonds generated for 'chain 'C' and resid 307 through 315' Processing helix chain 'C' and resid 320 through 333 Processing helix chain 'C' and resid 337 through 343 removed outlier: 4.050A pdb=" N LYS C 342 " --> pdb=" O TRP C 338 " (cutoff:3.500A) Processing helix chain 'C' and resid 345 through 361 removed outlier: 4.513A pdb=" N THR C 350 " --> pdb=" O CYS C 346 " (cutoff:3.500A) removed outlier: 5.142A pdb=" N THR C 351 " --> pdb=" O ASP C 347 " (cutoff:3.500A) removed outlier: 4.714A pdb=" N SER C 356 " --> pdb=" O ILE C 352 " (cutoff:3.500A) removed outlier: 5.763A pdb=" N LEU C 357 " --> pdb=" O ILE C 353 " (cutoff:3.500A) removed outlier: 4.160A pdb=" N ASN C 358 " --> pdb=" O GLU C 354 " (cutoff:3.500A) removed outlier: 4.844A pdb=" N VAL C 359 " --> pdb=" O SER C 355 " (cutoff:3.500A) removed outlier: 4.355A pdb=" N LEU C 360 " --> pdb=" O SER C 356 " (cutoff:3.500A) removed outlier: 5.353A pdb=" N GLU C 361 " --> pdb=" O LEU C 357 " (cutoff:3.500A) Processing helix chain 'C' and resid 364 through 376 removed outlier: 3.758A pdb=" N MET C 368 " --> pdb=" O GLU C 364 " (cutoff:3.500A) removed outlier: 3.866A pdb=" N LEU C 372 " --> pdb=" O MET C 368 " (cutoff:3.500A) removed outlier: 4.331A pdb=" N SER C 373 " --> pdb=" O PHE C 369 " (cutoff:3.500A) removed outlier: 5.131A pdb=" N VAL C 374 " --> pdb=" O ASP C 370 " (cutoff:3.500A) removed outlier: 4.803A pdb=" N PHE C 375 " --> pdb=" O ARG C 371 " (cutoff:3.500A) Proline residue: C 376 - end of helix Processing helix chain 'C' and resid 382 through 389 removed outlier: 3.955A pdb=" N LEU C 388 " --> pdb=" O ILE C 384 " (cutoff:3.500A) removed outlier: 3.851A pdb=" N ILE C 389 " --> pdb=" O LEU C 385 " (cutoff:3.500A) Processing helix chain 'C' and resid 396 through 409 Processing helix chain 'C' and resid 429 through 435 removed outlier: 3.606A pdb=" N LEU C 433 " --> pdb=" O LEU C 429 " (cutoff:3.500A) removed outlier: 3.752A pdb=" N GLU C 434 " --> pdb=" O LYS C 430 " (cutoff:3.500A) removed outlier: 4.297A pdb=" N ASN C 435 " --> pdb=" O VAL C 431 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 429 through 435' Processing helix chain 'C' and resid 437 through 454 removed outlier: 5.440A pdb=" N ARG C 441 " --> pdb=" O TYR C 437 " (cutoff:3.500A) Proline residue: C 450 - end of helix removed outlier: 4.702A pdb=" N ASP C 454 " --> pdb=" O PRO C 450 " (cutoff:3.500A) Processing helix chain 'C' and resid 464 through 479 removed outlier: 4.875A pdb=" N TYR C 468 " --> pdb=" O ASP C 464 " (cutoff:3.500A) removed outlier: 4.793A pdb=" N GLY C 472 " --> pdb=" O TYR C 468 " (cutoff:3.500A) removed outlier: 4.244A pdb=" N HIS C 473 " --> pdb=" O SER C 469 " (cutoff:3.500A) Processing helix chain 'C' and resid 480 through 487 Processing helix chain 'C' and resid 491 through 503 removed outlier: 4.300A pdb=" N ARG C 495 " --> pdb=" O PHE C 491 " (cutoff:3.500A) removed outlier: 3.724A pdb=" N HIS C 503 " --> pdb=" O GLN C 499 " (cutoff:3.500A) Processing helix chain 'C' and resid 516 through 527 removed outlier: 3.718A pdb=" N GLN C 520 " --> pdb=" O ASN C 516 " (cutoff:3.500A) Proline residue: C 526 - end of helix Processing helix chain 'C' and resid 532 through 549 removed outlier: 3.512A pdb=" N PHE C 545 " --> pdb=" O ALA C 541 " (cutoff:3.500A) Proline residue: C 547 - end of helix Processing helix chain 'C' and resid 558 through 567 removed outlier: 4.218A pdb=" N LEU C 562 " --> pdb=" O TYR C 558 " (cutoff:3.500A) removed outlier: 4.057A pdb=" N MET C 567 " --> pdb=" O ARG C 563 " (cutoff:3.500A) Processing helix chain 'C' and resid 571 through 583 removed outlier: 3.631A pdb=" N GLU C 575 " --> pdb=" O GLU C 571 " (cutoff:3.500A) Processing helix chain 'C' and resid 119 through 124 removed outlier: 4.159A pdb=" N ASN C 124 " --> pdb=" O VAL C 119 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 119 through 124' Processing helix chain 'C' and resid 423 through 428 removed outlier: 4.898A pdb=" N GLU C 428 " --> pdb=" O PRO C 423 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 423 through 428' Processing helix chain 'E' and resid 11 through 21 removed outlier: 3.657A pdb=" N ILE E 15 " --> pdb=" O GLN E 11 " (cutoff:3.500A) removed outlier: 5.221A pdb=" N SER E 17 " --> pdb=" O LYS E 13 " (cutoff:3.500A) removed outlier: 4.088A pdb=" N VAL E 18 " --> pdb=" O ASP E 14 " (cutoff:3.500A) removed outlier: 4.446A pdb=" N PHE E 19 " --> pdb=" O ILE E 15 " (cutoff:3.500A) removed outlier: 4.185A pdb=" N GLU E 20 " --> pdb=" O LEU E 16 " (cutoff:3.500A) removed outlier: 5.694A pdb=" N ASP E 21 " --> pdb=" O SER E 17 " (cutoff:3.500A) Processing helix chain 'E' and resid 22 through 27 removed outlier: 4.110A pdb=" N PHE E 27 " --> pdb=" O PHE E 23 " (cutoff:3.500A) Processing helix chain 'E' and resid 28 through 33 removed outlier: 4.461A pdb=" N VAL E 32 " --> pdb=" O ASP E 28 " (cutoff:3.500A) removed outlier: 3.892A pdb=" N GLN E 33 " --> pdb=" O CYS E 29 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 28 through 33' Processing helix chain 'E' and resid 36 through 41 removed outlier: 3.554A pdb=" N LEU E 40 " --> pdb=" O PRO E 36 " (cutoff:3.500A) removed outlier: 4.398A pdb=" N SER E 41 " --> pdb=" O LYS E 37 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 36 through 41' Processing helix chain 'E' and resid 42 through 50 Processing helix chain 'E' and resid 53 through 69 removed outlier: 3.875A pdb=" N SER E 67 " --> pdb=" O TRP E 63 " (cutoff:3.500A) removed outlier: 4.350A pdb=" N LYS E 68 " --> pdb=" O THR E 64 " (cutoff:3.500A) removed outlier: 5.496A pdb=" N GLN E 69 " --> pdb=" O LEU E 65 " (cutoff:3.500A) Processing helix chain 'E' and resid 70 through 79 removed outlier: 3.614A pdb=" N PHE E 76 " --> pdb=" O MET E 72 " (cutoff:3.500A) Processing helix chain 'E' and resid 85 through 98 removed outlier: 3.610A pdb=" N MET E 89 " --> pdb=" O TYR E 85 " (cutoff:3.500A) Proline residue: E 91 - end of helix removed outlier: 3.507A pdb=" N ARG E 97 " --> pdb=" O LYS E 93 " (cutoff:3.500A) Processing helix chain 'E' and resid 100 through 118 removed outlier: 3.929A pdb=" N GLN E 109 " --> pdb=" O MET E 105 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N ASP E 111 " --> pdb=" O ILE E 107 " (cutoff:3.500A) Processing helix chain 'E' and resid 128 through 141 removed outlier: 3.648A pdb=" N GLU E 140 " --> pdb=" O GLN E 136 " (cutoff:3.500A) Processing helix chain 'E' and resid 156 through 168 removed outlier: 5.459A pdb=" N TYR E 168 " --> pdb=" O VAL E 164 " (cutoff:3.500A) Processing helix chain 'E' and resid 169 through 175 removed outlier: 3.892A pdb=" N LYS E 173 " --> pdb=" O LYS E 169 " (cutoff:3.500A) removed outlier: 4.421A pdb=" N MET E 174 " --> pdb=" O VAL E 170 " (cutoff:3.500A) Processing helix chain 'E' and resid 188 through 204 removed outlier: 3.674A pdb=" N VAL E 192 " --> pdb=" O SER E 188 " (cutoff:3.500A) removed outlier: 3.925A pdb=" N LEU E 193 " --> pdb=" O PRO E 189 " (cutoff:3.500A) Processing helix chain 'E' and resid 216 through 235 removed outlier: 3.629A pdb=" N ILE E 221 " --> pdb=" O ILE E 217 " (cutoff:3.500A) removed outlier: 3.767A pdb=" N LYS E 233 " --> pdb=" O ARG E 229 " (cutoff:3.500A) removed outlier: 4.301A pdb=" N SER E 234 " --> pdb=" O ARG E 230 " (cutoff:3.500A) removed outlier: 5.312A pdb=" N LYS E 235 " --> pdb=" O LEU E 231 " (cutoff:3.500A) Processing helix chain 'E' and resid 249 through 257 removed outlier: 4.511A pdb=" N TRP E 253 " --> pdb=" O ASN E 249 " (cutoff:3.500A) removed outlier: 3.562A pdb=" N ASN E 254 " --> pdb=" O ALA E 250 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N ALA E 255 " --> pdb=" O LYS E 251 " (cutoff:3.500A) Processing helix chain 'E' and resid 268 through 276 removed outlier: 3.530A pdb=" N THR E 272 " --> pdb=" O PHE E 268 " (cutoff:3.500A) removed outlier: 5.868A pdb=" N SER E 276 " --> pdb=" O THR E 272 " (cutoff:3.500A) Processing helix chain 'E' and resid 293 through 306 removed outlier: 4.893A pdb=" N LYS E 298 " --> pdb=" O PRO E 294 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N LYS E 303 " --> pdb=" O SER E 299 " (cutoff:3.500A) removed outlier: 4.055A pdb=" N TYR E 304 " --> pdb=" O LEU E 300 " (cutoff:3.500A) Processing helix chain 'E' and resid 307 through 315 removed outlier: 4.369A pdb=" N ASP E 311 " --> pdb=" O CYS E 307 " (cutoff:3.500A) removed outlier: 4.520A pdb=" N LEU E 312 " --> pdb=" O ARG E 308 " (cutoff:3.500A) Proline residue: E 313 - end of helix No H-bonds generated for 'chain 'E' and resid 307 through 315' Processing helix chain 'E' and resid 320 through 333 Processing helix chain 'E' and resid 337 through 343 removed outlier: 4.050A pdb=" N LYS E 342 " --> pdb=" O TRP E 338 " (cutoff:3.500A) Processing helix chain 'E' and resid 345 through 361 removed outlier: 4.513A pdb=" N THR E 350 " --> pdb=" O CYS E 346 " (cutoff:3.500A) removed outlier: 5.142A pdb=" N THR E 351 " --> pdb=" O ASP E 347 " (cutoff:3.500A) removed outlier: 4.714A pdb=" N SER E 356 " --> pdb=" O ILE E 352 " (cutoff:3.500A) removed outlier: 5.763A pdb=" N LEU E 357 " --> pdb=" O ILE E 353 " (cutoff:3.500A) removed outlier: 4.160A pdb=" N ASN E 358 " --> pdb=" O GLU E 354 " (cutoff:3.500A) removed outlier: 4.844A pdb=" N VAL E 359 " --> pdb=" O SER E 355 " (cutoff:3.500A) removed outlier: 4.355A pdb=" N LEU E 360 " --> pdb=" O SER E 356 " (cutoff:3.500A) removed outlier: 5.353A pdb=" N GLU E 361 " --> pdb=" O LEU E 357 " (cutoff:3.500A) Processing helix chain 'E' and resid 364 through 376 removed outlier: 3.758A pdb=" N MET E 368 " --> pdb=" O GLU E 364 " (cutoff:3.500A) removed outlier: 3.867A pdb=" N LEU E 372 " --> pdb=" O MET E 368 " (cutoff:3.500A) removed outlier: 4.331A pdb=" N SER E 373 " --> pdb=" O PHE E 369 " (cutoff:3.500A) removed outlier: 5.131A pdb=" N VAL E 374 " --> pdb=" O ASP E 370 " (cutoff:3.500A) removed outlier: 4.803A pdb=" N PHE E 375 " --> pdb=" O ARG E 371 " (cutoff:3.500A) Proline residue: E 376 - end of helix Processing helix chain 'E' and resid 382 through 389 removed outlier: 3.954A pdb=" N LEU E 388 " --> pdb=" O ILE E 384 " (cutoff:3.500A) removed outlier: 3.851A pdb=" N ILE E 389 " --> pdb=" O LEU E 385 " (cutoff:3.500A) Processing helix chain 'E' and resid 396 through 409 Processing helix chain 'E' and resid 429 through 435 removed outlier: 3.606A pdb=" N LEU E 433 " --> pdb=" O LEU E 429 " (cutoff:3.500A) removed outlier: 3.752A pdb=" N GLU E 434 " --> pdb=" O LYS E 430 " (cutoff:3.500A) removed outlier: 4.298A pdb=" N ASN E 435 " --> pdb=" O VAL E 431 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 429 through 435' Processing helix chain 'E' and resid 437 through 454 removed outlier: 5.439A pdb=" N ARG E 441 " --> pdb=" O TYR E 437 " (cutoff:3.500A) Proline residue: E 450 - end of helix removed outlier: 4.702A pdb=" N ASP E 454 " --> pdb=" O PRO E 450 " (cutoff:3.500A) Processing helix chain 'E' and resid 464 through 479 removed outlier: 4.875A pdb=" N TYR E 468 " --> pdb=" O ASP E 464 " (cutoff:3.500A) removed outlier: 4.793A pdb=" N GLY E 472 " --> pdb=" O TYR E 468 " (cutoff:3.500A) removed outlier: 4.245A pdb=" N HIS E 473 " --> pdb=" O SER E 469 " (cutoff:3.500A) Processing helix chain 'E' and resid 480 through 487 Processing helix chain 'E' and resid 491 through 503 removed outlier: 4.300A pdb=" N ARG E 495 " --> pdb=" O PHE E 491 " (cutoff:3.500A) removed outlier: 3.724A pdb=" N HIS E 503 " --> pdb=" O GLN E 499 " (cutoff:3.500A) Processing helix chain 'E' and resid 516 through 527 removed outlier: 3.718A pdb=" N GLN E 520 " --> pdb=" O ASN E 516 " (cutoff:3.500A) Proline residue: E 526 - end of helix Processing helix chain 'E' and resid 532 through 549 removed outlier: 3.512A pdb=" N PHE E 545 " --> pdb=" O ALA E 541 " (cutoff:3.500A) Proline residue: E 547 - end of helix Processing helix chain 'E' and resid 558 through 567 removed outlier: 4.218A pdb=" N LEU E 562 " --> pdb=" O TYR E 558 " (cutoff:3.500A) removed outlier: 4.057A pdb=" N MET E 567 " --> pdb=" O ARG E 563 " (cutoff:3.500A) Processing helix chain 'E' and resid 571 through 583 removed outlier: 3.631A pdb=" N GLU E 575 " --> pdb=" O GLU E 571 " (cutoff:3.500A) Processing helix chain 'E' and resid 119 through 124 removed outlier: 4.159A pdb=" N ASN E 124 " --> pdb=" O VAL E 119 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 119 through 124' Processing helix chain 'E' and resid 423 through 428 removed outlier: 4.899A pdb=" N GLU E 428 " --> pdb=" O PRO E 423 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 423 through 428' Processing helix chain 'G' and resid 11 through 21 removed outlier: 3.657A pdb=" N ILE G 15 " --> pdb=" O GLN G 11 " (cutoff:3.500A) removed outlier: 5.221A pdb=" N SER G 17 " --> pdb=" O LYS G 13 " (cutoff:3.500A) removed outlier: 4.087A pdb=" N VAL G 18 " --> pdb=" O ASP G 14 " (cutoff:3.500A) removed outlier: 4.445A pdb=" N PHE G 19 " --> pdb=" O ILE G 15 " (cutoff:3.500A) removed outlier: 4.185A pdb=" N GLU G 20 " --> pdb=" O LEU G 16 " (cutoff:3.500A) removed outlier: 5.693A pdb=" N ASP G 21 " --> pdb=" O SER G 17 " (cutoff:3.500A) Processing helix chain 'G' and resid 22 through 27 removed outlier: 4.110A pdb=" N PHE G 27 " --> pdb=" O PHE G 23 " (cutoff:3.500A) Processing helix chain 'G' and resid 28 through 33 removed outlier: 4.461A pdb=" N VAL G 32 " --> pdb=" O ASP G 28 " (cutoff:3.500A) removed outlier: 3.892A pdb=" N GLN G 33 " --> pdb=" O CYS G 29 " (cutoff:3.500A) No H-bonds generated for 'chain 'G' and resid 28 through 33' Processing helix chain 'G' and resid 36 through 41 removed outlier: 3.555A pdb=" N LEU G 40 " --> pdb=" O PRO G 36 " (cutoff:3.500A) removed outlier: 4.398A pdb=" N SER G 41 " --> pdb=" O LYS G 37 " (cutoff:3.500A) No H-bonds generated for 'chain 'G' and resid 36 through 41' Processing helix chain 'G' and resid 42 through 50 Processing helix chain 'G' and resid 53 through 69 removed outlier: 3.875A pdb=" N SER G 67 " --> pdb=" O TRP G 63 " (cutoff:3.500A) removed outlier: 4.351A pdb=" N LYS G 68 " --> pdb=" O THR G 64 " (cutoff:3.500A) removed outlier: 5.496A pdb=" N GLN G 69 " --> pdb=" O LEU G 65 " (cutoff:3.500A) Processing helix chain 'G' and resid 70 through 79 removed outlier: 3.614A pdb=" N PHE G 76 " --> pdb=" O MET G 72 " (cutoff:3.500A) Processing helix chain 'G' and resid 85 through 98 removed outlier: 3.610A pdb=" N MET G 89 " --> pdb=" O TYR G 85 " (cutoff:3.500A) Proline residue: G 91 - end of helix removed outlier: 3.506A pdb=" N ARG G 97 " --> pdb=" O LYS G 93 " (cutoff:3.500A) Processing helix chain 'G' and resid 100 through 118 removed outlier: 3.929A pdb=" N GLN G 109 " --> pdb=" O MET G 105 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N ASP G 111 " --> pdb=" O ILE G 107 " (cutoff:3.500A) Processing helix chain 'G' and resid 128 through 141 removed outlier: 3.648A pdb=" N GLU G 140 " --> pdb=" O GLN G 136 " (cutoff:3.500A) Processing helix chain 'G' and resid 156 through 168 removed outlier: 5.460A pdb=" N TYR G 168 " --> pdb=" O VAL G 164 " (cutoff:3.500A) Processing helix chain 'G' and resid 169 through 175 removed outlier: 3.892A pdb=" N LYS G 173 " --> pdb=" O LYS G 169 " (cutoff:3.500A) removed outlier: 4.420A pdb=" N MET G 174 " --> pdb=" O VAL G 170 " (cutoff:3.500A) Processing helix chain 'G' and resid 188 through 204 removed outlier: 3.674A pdb=" N VAL G 192 " --> pdb=" O SER G 188 " (cutoff:3.500A) removed outlier: 3.925A pdb=" N LEU G 193 " --> pdb=" O PRO G 189 " (cutoff:3.500A) Processing helix chain 'G' and resid 216 through 235 removed outlier: 3.629A pdb=" N ILE G 221 " --> pdb=" O ILE G 217 " (cutoff:3.500A) removed outlier: 3.767A pdb=" N LYS G 233 " --> pdb=" O ARG G 229 " (cutoff:3.500A) removed outlier: 4.301A pdb=" N SER G 234 " --> pdb=" O ARG G 230 " (cutoff:3.500A) removed outlier: 5.312A pdb=" N LYS G 235 " --> pdb=" O LEU G 231 " (cutoff:3.500A) Processing helix chain 'G' and resid 249 through 257 removed outlier: 4.511A pdb=" N TRP G 253 " --> pdb=" O ASN G 249 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N ASN G 254 " --> pdb=" O ALA G 250 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N ALA G 255 " --> pdb=" O LYS G 251 " (cutoff:3.500A) Processing helix chain 'G' and resid 268 through 276 removed outlier: 3.531A pdb=" N THR G 272 " --> pdb=" O PHE G 268 " (cutoff:3.500A) removed outlier: 5.868A pdb=" N SER G 276 " --> pdb=" O THR G 272 " (cutoff:3.500A) Processing helix chain 'G' and resid 293 through 306 removed outlier: 4.893A pdb=" N LYS G 298 " --> pdb=" O PRO G 294 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N LYS G 303 " --> pdb=" O SER G 299 " (cutoff:3.500A) removed outlier: 4.056A pdb=" N TYR G 304 " --> pdb=" O LEU G 300 " (cutoff:3.500A) Processing helix chain 'G' and resid 307 through 315 removed outlier: 4.369A pdb=" N ASP G 311 " --> pdb=" O CYS G 307 " (cutoff:3.500A) removed outlier: 4.520A pdb=" N LEU G 312 " --> pdb=" O ARG G 308 " (cutoff:3.500A) Proline residue: G 313 - end of helix No H-bonds generated for 'chain 'G' and resid 307 through 315' Processing helix chain 'G' and resid 320 through 333 Processing helix chain 'G' and resid 337 through 343 removed outlier: 4.050A pdb=" N LYS G 342 " --> pdb=" O TRP G 338 " (cutoff:3.500A) Processing helix chain 'G' and resid 345 through 361 removed outlier: 4.513A pdb=" N THR G 350 " --> pdb=" O CYS G 346 " (cutoff:3.500A) removed outlier: 5.142A pdb=" N THR G 351 " --> pdb=" O ASP G 347 " (cutoff:3.500A) removed outlier: 4.714A pdb=" N SER G 356 " --> pdb=" O ILE G 352 " (cutoff:3.500A) removed outlier: 5.763A pdb=" N LEU G 357 " --> pdb=" O ILE G 353 " (cutoff:3.500A) removed outlier: 4.160A pdb=" N ASN G 358 " --> pdb=" O GLU G 354 " (cutoff:3.500A) removed outlier: 4.844A pdb=" N VAL G 359 " --> pdb=" O SER G 355 " (cutoff:3.500A) removed outlier: 4.355A pdb=" N LEU G 360 " --> pdb=" O SER G 356 " (cutoff:3.500A) removed outlier: 5.353A pdb=" N GLU G 361 " --> pdb=" O LEU G 357 " (cutoff:3.500A) Processing helix chain 'G' and resid 364 through 376 removed outlier: 3.758A pdb=" N MET G 368 " --> pdb=" O GLU G 364 " (cutoff:3.500A) removed outlier: 3.866A pdb=" N LEU G 372 " --> pdb=" O MET G 368 " (cutoff:3.500A) removed outlier: 4.331A pdb=" N SER G 373 " --> pdb=" O PHE G 369 " (cutoff:3.500A) removed outlier: 5.131A pdb=" N VAL G 374 " --> pdb=" O ASP G 370 " (cutoff:3.500A) removed outlier: 4.803A pdb=" N PHE G 375 " --> pdb=" O ARG G 371 " (cutoff:3.500A) Proline residue: G 376 - end of helix Processing helix chain 'G' and resid 382 through 389 removed outlier: 3.955A pdb=" N LEU G 388 " --> pdb=" O ILE G 384 " (cutoff:3.500A) removed outlier: 3.851A pdb=" N ILE G 389 " --> pdb=" O LEU G 385 " (cutoff:3.500A) Processing helix chain 'G' and resid 396 through 409 Processing helix chain 'G' and resid 429 through 435 removed outlier: 3.606A pdb=" N LEU G 433 " --> pdb=" O LEU G 429 " (cutoff:3.500A) removed outlier: 3.752A pdb=" N GLU G 434 " --> pdb=" O LYS G 430 " (cutoff:3.500A) removed outlier: 4.297A pdb=" N ASN G 435 " --> pdb=" O VAL G 431 " (cutoff:3.500A) No H-bonds generated for 'chain 'G' and resid 429 through 435' Processing helix chain 'G' and resid 437 through 454 removed outlier: 5.440A pdb=" N ARG G 441 " --> pdb=" O TYR G 437 " (cutoff:3.500A) Proline residue: G 450 - end of helix removed outlier: 4.702A pdb=" N ASP G 454 " --> pdb=" O PRO G 450 " (cutoff:3.500A) Processing helix chain 'G' and resid 464 through 479 removed outlier: 4.875A pdb=" N TYR G 468 " --> pdb=" O ASP G 464 " (cutoff:3.500A) removed outlier: 4.793A pdb=" N GLY G 472 " --> pdb=" O TYR G 468 " (cutoff:3.500A) removed outlier: 4.244A pdb=" N HIS G 473 " --> pdb=" O SER G 469 " (cutoff:3.500A) Processing helix chain 'G' and resid 480 through 487 Processing helix chain 'G' and resid 491 through 503 removed outlier: 4.300A pdb=" N ARG G 495 " --> pdb=" O PHE G 491 " (cutoff:3.500A) removed outlier: 3.724A pdb=" N HIS G 503 " --> pdb=" O GLN G 499 " (cutoff:3.500A) Processing helix chain 'G' and resid 516 through 527 removed outlier: 3.718A pdb=" N GLN G 520 " --> pdb=" O ASN G 516 " (cutoff:3.500A) Proline residue: G 526 - end of helix Processing helix chain 'G' and resid 532 through 549 removed outlier: 3.512A pdb=" N PHE G 545 " --> pdb=" O ALA G 541 " (cutoff:3.500A) Proline residue: G 547 - end of helix Processing helix chain 'G' and resid 558 through 567 removed outlier: 4.218A pdb=" N LEU G 562 " --> pdb=" O TYR G 558 " (cutoff:3.500A) removed outlier: 4.057A pdb=" N MET G 567 " --> pdb=" O ARG G 563 " (cutoff:3.500A) Processing helix chain 'G' and resid 571 through 583 removed outlier: 3.631A pdb=" N GLU G 575 " --> pdb=" O GLU G 571 " (cutoff:3.500A) Processing helix chain 'G' and resid 119 through 124 removed outlier: 4.159A pdb=" N ASN G 124 " --> pdb=" O VAL G 119 " (cutoff:3.500A) No H-bonds generated for 'chain 'G' and resid 119 through 124' Processing helix chain 'G' and resid 423 through 428 removed outlier: 4.898A pdb=" N GLU G 428 " --> pdb=" O PRO G 423 " (cutoff:3.500A) No H-bonds generated for 'chain 'G' and resid 423 through 428' Processing helix chain 'I' and resid 11 through 21 removed outlier: 3.657A pdb=" N ILE I 15 " --> pdb=" O GLN I 11 " (cutoff:3.500A) removed outlier: 5.221A pdb=" N SER I 17 " --> pdb=" O LYS I 13 " (cutoff:3.500A) removed outlier: 4.088A pdb=" N VAL I 18 " --> pdb=" O ASP I 14 " (cutoff:3.500A) removed outlier: 4.446A pdb=" N PHE I 19 " --> pdb=" O ILE I 15 " (cutoff:3.500A) removed outlier: 4.185A pdb=" N GLU I 20 " --> pdb=" O LEU I 16 " (cutoff:3.500A) removed outlier: 5.694A pdb=" N ASP I 21 " --> pdb=" O SER I 17 " (cutoff:3.500A) Processing helix chain 'I' and resid 22 through 27 removed outlier: 4.110A pdb=" N PHE I 27 " --> pdb=" O PHE I 23 " (cutoff:3.500A) Processing helix chain 'I' and resid 28 through 33 removed outlier: 4.461A pdb=" N VAL I 32 " --> pdb=" O ASP I 28 " (cutoff:3.500A) removed outlier: 3.892A pdb=" N GLN I 33 " --> pdb=" O CYS I 29 " (cutoff:3.500A) No H-bonds generated for 'chain 'I' and resid 28 through 33' Processing helix chain 'I' and resid 36 through 41 removed outlier: 3.554A pdb=" N LEU I 40 " --> pdb=" O PRO I 36 " (cutoff:3.500A) removed outlier: 4.398A pdb=" N SER I 41 " --> pdb=" O LYS I 37 " (cutoff:3.500A) No H-bonds generated for 'chain 'I' and resid 36 through 41' Processing helix chain 'I' and resid 42 through 50 Processing helix chain 'I' and resid 53 through 69 removed outlier: 3.875A pdb=" N SER I 67 " --> pdb=" O TRP I 63 " (cutoff:3.500A) removed outlier: 4.350A pdb=" N LYS I 68 " --> pdb=" O THR I 64 " (cutoff:3.500A) removed outlier: 5.496A pdb=" N GLN I 69 " --> pdb=" O LEU I 65 " (cutoff:3.500A) Processing helix chain 'I' and resid 70 through 79 removed outlier: 3.614A pdb=" N PHE I 76 " --> pdb=" O MET I 72 " (cutoff:3.500A) Processing helix chain 'I' and resid 85 through 98 removed outlier: 3.610A pdb=" N MET I 89 " --> pdb=" O TYR I 85 " (cutoff:3.500A) Proline residue: I 91 - end of helix removed outlier: 3.507A pdb=" N ARG I 97 " --> pdb=" O LYS I 93 " (cutoff:3.500A) Processing helix chain 'I' and resid 100 through 118 removed outlier: 3.929A pdb=" N GLN I 109 " --> pdb=" O MET I 105 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N ASP I 111 " --> pdb=" O ILE I 107 " (cutoff:3.500A) Processing helix chain 'I' and resid 128 through 141 removed outlier: 3.648A pdb=" N GLU I 140 " --> pdb=" O GLN I 136 " (cutoff:3.500A) Processing helix chain 'I' and resid 156 through 168 removed outlier: 5.459A pdb=" N TYR I 168 " --> pdb=" O VAL I 164 " (cutoff:3.500A) Processing helix chain 'I' and resid 169 through 175 removed outlier: 3.892A pdb=" N LYS I 173 " --> pdb=" O LYS I 169 " (cutoff:3.500A) removed outlier: 4.421A pdb=" N MET I 174 " --> pdb=" O VAL I 170 " (cutoff:3.500A) Processing helix chain 'I' and resid 188 through 204 removed outlier: 3.674A pdb=" N VAL I 192 " --> pdb=" O SER I 188 " (cutoff:3.500A) removed outlier: 3.925A pdb=" N LEU I 193 " --> pdb=" O PRO I 189 " (cutoff:3.500A) Processing helix chain 'I' and resid 216 through 235 removed outlier: 3.629A pdb=" N ILE I 221 " --> pdb=" O ILE I 217 " (cutoff:3.500A) removed outlier: 3.767A pdb=" N LYS I 233 " --> pdb=" O ARG I 229 " (cutoff:3.500A) removed outlier: 4.301A pdb=" N SER I 234 " --> pdb=" O ARG I 230 " (cutoff:3.500A) removed outlier: 5.312A pdb=" N LYS I 235 " --> pdb=" O LEU I 231 " (cutoff:3.500A) Processing helix chain 'I' and resid 249 through 257 removed outlier: 4.511A pdb=" N TRP I 253 " --> pdb=" O ASN I 249 " (cutoff:3.500A) removed outlier: 3.562A pdb=" N ASN I 254 " --> pdb=" O ALA I 250 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N ALA I 255 " --> pdb=" O LYS I 251 " (cutoff:3.500A) Processing helix chain 'I' and resid 268 through 276 removed outlier: 3.530A pdb=" N THR I 272 " --> pdb=" O PHE I 268 " (cutoff:3.500A) removed outlier: 5.868A pdb=" N SER I 276 " --> pdb=" O THR I 272 " (cutoff:3.500A) Processing helix chain 'I' and resid 293 through 306 removed outlier: 4.893A pdb=" N LYS I 298 " --> pdb=" O PRO I 294 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N LYS I 303 " --> pdb=" O SER I 299 " (cutoff:3.500A) removed outlier: 4.055A pdb=" N TYR I 304 " --> pdb=" O LEU I 300 " (cutoff:3.500A) Processing helix chain 'I' and resid 307 through 315 removed outlier: 4.369A pdb=" N ASP I 311 " --> pdb=" O CYS I 307 " (cutoff:3.500A) removed outlier: 4.520A pdb=" N LEU I 312 " --> pdb=" O ARG I 308 " (cutoff:3.500A) Proline residue: I 313 - end of helix No H-bonds generated for 'chain 'I' and resid 307 through 315' Processing helix chain 'I' and resid 320 through 333 Processing helix chain 'I' and resid 337 through 343 removed outlier: 4.050A pdb=" N LYS I 342 " --> pdb=" O TRP I 338 " (cutoff:3.500A) Processing helix chain 'I' and resid 345 through 361 removed outlier: 4.513A pdb=" N THR I 350 " --> pdb=" O CYS I 346 " (cutoff:3.500A) removed outlier: 5.142A pdb=" N THR I 351 " --> pdb=" O ASP I 347 " (cutoff:3.500A) removed outlier: 4.714A pdb=" N SER I 356 " --> pdb=" O ILE I 352 " (cutoff:3.500A) removed outlier: 5.763A pdb=" N LEU I 357 " --> pdb=" O ILE I 353 " (cutoff:3.500A) removed outlier: 4.160A pdb=" N ASN I 358 " --> pdb=" O GLU I 354 " (cutoff:3.500A) removed outlier: 4.844A pdb=" N VAL I 359 " --> pdb=" O SER I 355 " (cutoff:3.500A) removed outlier: 4.355A pdb=" N LEU I 360 " --> pdb=" O SER I 356 " (cutoff:3.500A) removed outlier: 5.353A pdb=" N GLU I 361 " --> pdb=" O LEU I 357 " (cutoff:3.500A) Processing helix chain 'I' and resid 364 through 376 removed outlier: 3.758A pdb=" N MET I 368 " --> pdb=" O GLU I 364 " (cutoff:3.500A) removed outlier: 3.867A pdb=" N LEU I 372 " --> pdb=" O MET I 368 " (cutoff:3.500A) removed outlier: 4.331A pdb=" N SER I 373 " --> pdb=" O PHE I 369 " (cutoff:3.500A) removed outlier: 5.131A pdb=" N VAL I 374 " --> pdb=" O ASP I 370 " (cutoff:3.500A) removed outlier: 4.803A pdb=" N PHE I 375 " --> pdb=" O ARG I 371 " (cutoff:3.500A) Proline residue: I 376 - end of helix Processing helix chain 'I' and resid 382 through 389 removed outlier: 3.954A pdb=" N LEU I 388 " --> pdb=" O ILE I 384 " (cutoff:3.500A) removed outlier: 3.851A pdb=" N ILE I 389 " --> pdb=" O LEU I 385 " (cutoff:3.500A) Processing helix chain 'I' and resid 396 through 409 Processing helix chain 'I' and resid 429 through 435 removed outlier: 3.606A pdb=" N LEU I 433 " --> pdb=" O LEU I 429 " (cutoff:3.500A) removed outlier: 3.752A pdb=" N GLU I 434 " --> pdb=" O LYS I 430 " (cutoff:3.500A) removed outlier: 4.298A pdb=" N ASN I 435 " --> pdb=" O VAL I 431 " (cutoff:3.500A) No H-bonds generated for 'chain 'I' and resid 429 through 435' Processing helix chain 'I' and resid 437 through 454 removed outlier: 5.439A pdb=" N ARG I 441 " --> pdb=" O TYR I 437 " (cutoff:3.500A) Proline residue: I 450 - end of helix removed outlier: 4.702A pdb=" N ASP I 454 " --> pdb=" O PRO I 450 " (cutoff:3.500A) Processing helix chain 'I' and resid 464 through 479 removed outlier: 4.875A pdb=" N TYR I 468 " --> pdb=" O ASP I 464 " (cutoff:3.500A) removed outlier: 4.793A pdb=" N GLY I 472 " --> pdb=" O TYR I 468 " (cutoff:3.500A) removed outlier: 4.245A pdb=" N HIS I 473 " --> pdb=" O SER I 469 " (cutoff:3.500A) Processing helix chain 'I' and resid 480 through 487 Processing helix chain 'I' and resid 491 through 503 removed outlier: 4.300A pdb=" N ARG I 495 " --> pdb=" O PHE I 491 " (cutoff:3.500A) removed outlier: 3.724A pdb=" N HIS I 503 " --> pdb=" O GLN I 499 " (cutoff:3.500A) Processing helix chain 'I' and resid 516 through 527 removed outlier: 3.718A pdb=" N GLN I 520 " --> pdb=" O ASN I 516 " (cutoff:3.500A) Proline residue: I 526 - end of helix Processing helix chain 'I' and resid 532 through 549 removed outlier: 3.512A pdb=" N PHE I 545 " --> pdb=" O ALA I 541 " (cutoff:3.500A) Proline residue: I 547 - end of helix Processing helix chain 'I' and resid 558 through 567 removed outlier: 4.218A pdb=" N LEU I 562 " --> pdb=" O TYR I 558 " (cutoff:3.500A) removed outlier: 4.057A pdb=" N MET I 567 " --> pdb=" O ARG I 563 " (cutoff:3.500A) Processing helix chain 'I' and resid 571 through 583 removed outlier: 3.631A pdb=" N GLU I 575 " --> pdb=" O GLU I 571 " (cutoff:3.500A) Processing helix chain 'I' and resid 119 through 124 removed outlier: 4.159A pdb=" N ASN I 124 " --> pdb=" O VAL I 119 " (cutoff:3.500A) No H-bonds generated for 'chain 'I' and resid 119 through 124' Processing helix chain 'I' and resid 423 through 428 removed outlier: 4.899A pdb=" N GLU I 428 " --> pdb=" O PRO I 423 " (cutoff:3.500A) No H-bonds generated for 'chain 'I' and resid 423 through 428' Processing helix chain 'K' and resid 11 through 21 removed outlier: 3.657A pdb=" N ILE K 15 " --> pdb=" O GLN K 11 " (cutoff:3.500A) removed outlier: 5.221A pdb=" N SER K 17 " --> pdb=" O LYS K 13 " (cutoff:3.500A) removed outlier: 4.087A pdb=" N VAL K 18 " --> pdb=" O ASP K 14 " (cutoff:3.500A) removed outlier: 4.445A pdb=" N PHE K 19 " --> pdb=" O ILE K 15 " (cutoff:3.500A) removed outlier: 4.185A pdb=" N GLU K 20 " --> pdb=" O LEU K 16 " (cutoff:3.500A) removed outlier: 5.693A pdb=" N ASP K 21 " --> pdb=" O SER K 17 " (cutoff:3.500A) Processing helix chain 'K' and resid 22 through 27 removed outlier: 4.110A pdb=" N PHE K 27 " --> pdb=" O PHE K 23 " (cutoff:3.500A) Processing helix chain 'K' and resid 28 through 33 removed outlier: 4.461A pdb=" N VAL K 32 " --> pdb=" O ASP K 28 " (cutoff:3.500A) removed outlier: 3.892A pdb=" N GLN K 33 " --> pdb=" O CYS K 29 " (cutoff:3.500A) No H-bonds generated for 'chain 'K' and resid 28 through 33' Processing helix chain 'K' and resid 36 through 41 removed outlier: 3.555A pdb=" N LEU K 40 " --> pdb=" O PRO K 36 " (cutoff:3.500A) removed outlier: 4.398A pdb=" N SER K 41 " --> pdb=" O LYS K 37 " (cutoff:3.500A) No H-bonds generated for 'chain 'K' and resid 36 through 41' Processing helix chain 'K' and resid 42 through 50 Processing helix chain 'K' and resid 53 through 69 removed outlier: 3.875A pdb=" N SER K 67 " --> pdb=" O TRP K 63 " (cutoff:3.500A) removed outlier: 4.351A pdb=" N LYS K 68 " --> pdb=" O THR K 64 " (cutoff:3.500A) removed outlier: 5.496A pdb=" N GLN K 69 " --> pdb=" O LEU K 65 " (cutoff:3.500A) Processing helix chain 'K' and resid 70 through 79 removed outlier: 3.614A pdb=" N PHE K 76 " --> pdb=" O MET K 72 " (cutoff:3.500A) Processing helix chain 'K' and resid 85 through 98 removed outlier: 3.610A pdb=" N MET K 89 " --> pdb=" O TYR K 85 " (cutoff:3.500A) Proline residue: K 91 - end of helix removed outlier: 3.506A pdb=" N ARG K 97 " --> pdb=" O LYS K 93 " (cutoff:3.500A) Processing helix chain 'K' and resid 100 through 118 removed outlier: 3.929A pdb=" N GLN K 109 " --> pdb=" O MET K 105 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N ASP K 111 " --> pdb=" O ILE K 107 " (cutoff:3.500A) Processing helix chain 'K' and resid 128 through 141 removed outlier: 3.648A pdb=" N GLU K 140 " --> pdb=" O GLN K 136 " (cutoff:3.500A) Processing helix chain 'K' and resid 156 through 168 removed outlier: 5.460A pdb=" N TYR K 168 " --> pdb=" O VAL K 164 " (cutoff:3.500A) Processing helix chain 'K' and resid 169 through 175 removed outlier: 3.892A pdb=" N LYS K 173 " --> pdb=" O LYS K 169 " (cutoff:3.500A) removed outlier: 4.420A pdb=" N MET K 174 " --> pdb=" O VAL K 170 " (cutoff:3.500A) Processing helix chain 'K' and resid 188 through 204 removed outlier: 3.674A pdb=" N VAL K 192 " --> pdb=" O SER K 188 " (cutoff:3.500A) removed outlier: 3.925A pdb=" N LEU K 193 " --> pdb=" O PRO K 189 " (cutoff:3.500A) Processing helix chain 'K' and resid 216 through 235 removed outlier: 3.629A pdb=" N ILE K 221 " --> pdb=" O ILE K 217 " (cutoff:3.500A) removed outlier: 3.767A pdb=" N LYS K 233 " --> pdb=" O ARG K 229 " (cutoff:3.500A) removed outlier: 4.301A pdb=" N SER K 234 " --> pdb=" O ARG K 230 " (cutoff:3.500A) removed outlier: 5.312A pdb=" N LYS K 235 " --> pdb=" O LEU K 231 " (cutoff:3.500A) Processing helix chain 'K' and resid 249 through 257 removed outlier: 4.511A pdb=" N TRP K 253 " --> pdb=" O ASN K 249 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N ASN K 254 " --> pdb=" O ALA K 250 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N ALA K 255 " --> pdb=" O LYS K 251 " (cutoff:3.500A) Processing helix chain 'K' and resid 268 through 276 removed outlier: 3.531A pdb=" N THR K 272 " --> pdb=" O PHE K 268 " (cutoff:3.500A) removed outlier: 5.868A pdb=" N SER K 276 " --> pdb=" O THR K 272 " (cutoff:3.500A) Processing helix chain 'K' and resid 293 through 306 removed outlier: 4.893A pdb=" N LYS K 298 " --> pdb=" O PRO K 294 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N LYS K 303 " --> pdb=" O SER K 299 " (cutoff:3.500A) removed outlier: 4.056A pdb=" N TYR K 304 " --> pdb=" O LEU K 300 " (cutoff:3.500A) Processing helix chain 'K' and resid 307 through 315 removed outlier: 4.369A pdb=" N ASP K 311 " --> pdb=" O CYS K 307 " (cutoff:3.500A) removed outlier: 4.520A pdb=" N LEU K 312 " --> pdb=" O ARG K 308 " (cutoff:3.500A) Proline residue: K 313 - end of helix No H-bonds generated for 'chain 'K' and resid 307 through 315' Processing helix chain 'K' and resid 320 through 333 Processing helix chain 'K' and resid 337 through 343 removed outlier: 4.050A pdb=" N LYS K 342 " --> pdb=" O TRP K 338 " (cutoff:3.500A) Processing helix chain 'K' and resid 345 through 361 removed outlier: 4.513A pdb=" N THR K 350 " --> pdb=" O CYS K 346 " (cutoff:3.500A) removed outlier: 5.142A pdb=" N THR K 351 " --> pdb=" O ASP K 347 " (cutoff:3.500A) removed outlier: 4.714A pdb=" N SER K 356 " --> pdb=" O ILE K 352 " (cutoff:3.500A) removed outlier: 5.763A pdb=" N LEU K 357 " --> pdb=" O ILE K 353 " (cutoff:3.500A) removed outlier: 4.160A pdb=" N ASN K 358 " --> pdb=" O GLU K 354 " (cutoff:3.500A) removed outlier: 4.844A pdb=" N VAL K 359 " --> pdb=" O SER K 355 " (cutoff:3.500A) removed outlier: 4.355A pdb=" N LEU K 360 " --> pdb=" O SER K 356 " (cutoff:3.500A) removed outlier: 5.353A pdb=" N GLU K 361 " --> pdb=" O LEU K 357 " (cutoff:3.500A) Processing helix chain 'K' and resid 364 through 376 removed outlier: 3.758A pdb=" N MET K 368 " --> pdb=" O GLU K 364 " (cutoff:3.500A) removed outlier: 3.866A pdb=" N LEU K 372 " --> pdb=" O MET K 368 " (cutoff:3.500A) removed outlier: 4.331A pdb=" N SER K 373 " --> pdb=" O PHE K 369 " (cutoff:3.500A) removed outlier: 5.131A pdb=" N VAL K 374 " --> pdb=" O ASP K 370 " (cutoff:3.500A) removed outlier: 4.803A pdb=" N PHE K 375 " --> pdb=" O ARG K 371 " (cutoff:3.500A) Proline residue: K 376 - end of helix Processing helix chain 'K' and resid 382 through 389 removed outlier: 3.955A pdb=" N LEU K 388 " --> pdb=" O ILE K 384 " (cutoff:3.500A) removed outlier: 3.851A pdb=" N ILE K 389 " --> pdb=" O LEU K 385 " (cutoff:3.500A) Processing helix chain 'K' and resid 396 through 409 Processing helix chain 'K' and resid 429 through 435 removed outlier: 3.606A pdb=" N LEU K 433 " --> pdb=" O LEU K 429 " (cutoff:3.500A) removed outlier: 3.752A pdb=" N GLU K 434 " --> pdb=" O LYS K 430 " (cutoff:3.500A) removed outlier: 4.297A pdb=" N ASN K 435 " --> pdb=" O VAL K 431 " (cutoff:3.500A) No H-bonds generated for 'chain 'K' and resid 429 through 435' Processing helix chain 'K' and resid 437 through 454 removed outlier: 5.440A pdb=" N ARG K 441 " --> pdb=" O TYR K 437 " (cutoff:3.500A) Proline residue: K 450 - end of helix removed outlier: 4.702A pdb=" N ASP K 454 " --> pdb=" O PRO K 450 " (cutoff:3.500A) Processing helix chain 'K' and resid 464 through 479 removed outlier: 4.875A pdb=" N TYR K 468 " --> pdb=" O ASP K 464 " (cutoff:3.500A) removed outlier: 4.793A pdb=" N GLY K 472 " --> pdb=" O TYR K 468 " (cutoff:3.500A) removed outlier: 4.244A pdb=" N HIS K 473 " --> pdb=" O SER K 469 " (cutoff:3.500A) Processing helix chain 'K' and resid 480 through 487 Processing helix chain 'K' and resid 491 through 503 removed outlier: 4.300A pdb=" N ARG K 495 " --> pdb=" O PHE K 491 " (cutoff:3.500A) removed outlier: 3.724A pdb=" N HIS K 503 " --> pdb=" O GLN K 499 " (cutoff:3.500A) Processing helix chain 'K' and resid 516 through 527 removed outlier: 3.718A pdb=" N GLN K 520 " --> pdb=" O ASN K 516 " (cutoff:3.500A) Proline residue: K 526 - end of helix Processing helix chain 'K' and resid 532 through 549 removed outlier: 3.512A pdb=" N PHE K 545 " --> pdb=" O ALA K 541 " (cutoff:3.500A) Proline residue: K 547 - end of helix Processing helix chain 'K' and resid 558 through 567 removed outlier: 4.218A pdb=" N LEU K 562 " --> pdb=" O TYR K 558 " (cutoff:3.500A) removed outlier: 4.057A pdb=" N MET K 567 " --> pdb=" O ARG K 563 " (cutoff:3.500A) Processing helix chain 'K' and resid 571 through 583 removed outlier: 3.631A pdb=" N GLU K 575 " --> pdb=" O GLU K 571 " (cutoff:3.500A) Processing helix chain 'K' and resid 119 through 124 removed outlier: 4.159A pdb=" N ASN K 124 " --> pdb=" O VAL K 119 " (cutoff:3.500A) No H-bonds generated for 'chain 'K' and resid 119 through 124' Processing helix chain 'K' and resid 423 through 428 removed outlier: 4.898A pdb=" N GLU K 428 " --> pdb=" O PRO K 423 " (cutoff:3.500A) No H-bonds generated for 'chain 'K' and resid 423 through 428' Processing helix chain 'M' and resid 11 through 21 removed outlier: 3.657A pdb=" N ILE M 15 " --> pdb=" O GLN M 11 " (cutoff:3.500A) removed outlier: 5.221A pdb=" N SER M 17 " --> pdb=" O LYS M 13 " (cutoff:3.500A) removed outlier: 4.088A pdb=" N VAL M 18 " --> pdb=" O ASP M 14 " (cutoff:3.500A) removed outlier: 4.446A pdb=" N PHE M 19 " --> pdb=" O ILE M 15 " (cutoff:3.500A) removed outlier: 4.185A pdb=" N GLU M 20 " --> pdb=" O LEU M 16 " (cutoff:3.500A) removed outlier: 5.694A pdb=" N ASP M 21 " --> pdb=" O SER M 17 " (cutoff:3.500A) Processing helix chain 'M' and resid 22 through 27 removed outlier: 4.110A pdb=" N PHE M 27 " --> pdb=" O PHE M 23 " (cutoff:3.500A) Processing helix chain 'M' and resid 28 through 33 removed outlier: 4.461A pdb=" N VAL M 32 " --> pdb=" O ASP M 28 " (cutoff:3.500A) removed outlier: 3.892A pdb=" N GLN M 33 " --> pdb=" O CYS M 29 " (cutoff:3.500A) No H-bonds generated for 'chain 'M' and resid 28 through 33' Processing helix chain 'M' and resid 36 through 41 removed outlier: 3.554A pdb=" N LEU M 40 " --> pdb=" O PRO M 36 " (cutoff:3.500A) removed outlier: 4.398A pdb=" N SER M 41 " --> pdb=" O LYS M 37 " (cutoff:3.500A) No H-bonds generated for 'chain 'M' and resid 36 through 41' Processing helix chain 'M' and resid 42 through 50 Processing helix chain 'M' and resid 53 through 69 removed outlier: 3.875A pdb=" N SER M 67 " --> pdb=" O TRP M 63 " (cutoff:3.500A) removed outlier: 4.350A pdb=" N LYS M 68 " --> pdb=" O THR M 64 " (cutoff:3.500A) removed outlier: 5.496A pdb=" N GLN M 69 " --> pdb=" O LEU M 65 " (cutoff:3.500A) Processing helix chain 'M' and resid 70 through 79 removed outlier: 3.614A pdb=" N PHE M 76 " --> pdb=" O MET M 72 " (cutoff:3.500A) Processing helix chain 'M' and resid 85 through 98 removed outlier: 3.610A pdb=" N MET M 89 " --> pdb=" O TYR M 85 " (cutoff:3.500A) Proline residue: M 91 - end of helix removed outlier: 3.507A pdb=" N ARG M 97 " --> pdb=" O LYS M 93 " (cutoff:3.500A) Processing helix chain 'M' and resid 100 through 118 removed outlier: 3.929A pdb=" N GLN M 109 " --> pdb=" O MET M 105 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N ASP M 111 " --> pdb=" O ILE M 107 " (cutoff:3.500A) Processing helix chain 'M' and resid 128 through 141 removed outlier: 3.648A pdb=" N GLU M 140 " --> pdb=" O GLN M 136 " (cutoff:3.500A) Processing helix chain 'M' and resid 156 through 168 removed outlier: 5.459A pdb=" N TYR M 168 " --> pdb=" O VAL M 164 " (cutoff:3.500A) Processing helix chain 'M' and resid 169 through 175 removed outlier: 3.892A pdb=" N LYS M 173 " --> pdb=" O LYS M 169 " (cutoff:3.500A) removed outlier: 4.421A pdb=" N MET M 174 " --> pdb=" O VAL M 170 " (cutoff:3.500A) Processing helix chain 'M' and resid 188 through 204 removed outlier: 3.674A pdb=" N VAL M 192 " --> pdb=" O SER M 188 " (cutoff:3.500A) removed outlier: 3.925A pdb=" N LEU M 193 " --> pdb=" O PRO M 189 " (cutoff:3.500A) Processing helix chain 'M' and resid 216 through 235 removed outlier: 3.629A pdb=" N ILE M 221 " --> pdb=" O ILE M 217 " (cutoff:3.500A) removed outlier: 3.767A pdb=" N LYS M 233 " --> pdb=" O ARG M 229 " (cutoff:3.500A) removed outlier: 4.301A pdb=" N SER M 234 " --> pdb=" O ARG M 230 " (cutoff:3.500A) removed outlier: 5.312A pdb=" N LYS M 235 " --> pdb=" O LEU M 231 " (cutoff:3.500A) Processing helix chain 'M' and resid 249 through 257 removed outlier: 4.511A pdb=" N TRP M 253 " --> pdb=" O ASN M 249 " (cutoff:3.500A) removed outlier: 3.562A pdb=" N ASN M 254 " --> pdb=" O ALA M 250 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N ALA M 255 " --> pdb=" O LYS M 251 " (cutoff:3.500A) Processing helix chain 'M' and resid 268 through 276 removed outlier: 3.530A pdb=" N THR M 272 " --> pdb=" O PHE M 268 " (cutoff:3.500A) removed outlier: 5.868A pdb=" N SER M 276 " --> pdb=" O THR M 272 " (cutoff:3.500A) Processing helix chain 'M' and resid 293 through 306 removed outlier: 4.893A pdb=" N LYS M 298 " --> pdb=" O PRO M 294 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N LYS M 303 " --> pdb=" O SER M 299 " (cutoff:3.500A) removed outlier: 4.055A pdb=" N TYR M 304 " --> pdb=" O LEU M 300 " (cutoff:3.500A) Processing helix chain 'M' and resid 307 through 315 removed outlier: 4.369A pdb=" N ASP M 311 " --> pdb=" O CYS M 307 " (cutoff:3.500A) removed outlier: 4.520A pdb=" N LEU M 312 " --> pdb=" O ARG M 308 " (cutoff:3.500A) Proline residue: M 313 - end of helix No H-bonds generated for 'chain 'M' and resid 307 through 315' Processing helix chain 'M' and resid 320 through 333 Processing helix chain 'M' and resid 337 through 343 removed outlier: 4.050A pdb=" N LYS M 342 " --> pdb=" O TRP M 338 " (cutoff:3.500A) Processing helix chain 'M' and resid 345 through 361 removed outlier: 4.513A pdb=" N THR M 350 " --> pdb=" O CYS M 346 " (cutoff:3.500A) removed outlier: 5.142A pdb=" N THR M 351 " --> pdb=" O ASP M 347 " (cutoff:3.500A) removed outlier: 4.714A pdb=" N SER M 356 " --> pdb=" O ILE M 352 " (cutoff:3.500A) removed outlier: 5.763A pdb=" N LEU M 357 " --> pdb=" O ILE M 353 " (cutoff:3.500A) removed outlier: 4.160A pdb=" N ASN M 358 " --> pdb=" O GLU M 354 " (cutoff:3.500A) removed outlier: 4.844A pdb=" N VAL M 359 " --> pdb=" O SER M 355 " (cutoff:3.500A) removed outlier: 4.355A pdb=" N LEU M 360 " --> pdb=" O SER M 356 " (cutoff:3.500A) removed outlier: 5.353A pdb=" N GLU M 361 " --> pdb=" O LEU M 357 " (cutoff:3.500A) Processing helix chain 'M' and resid 364 through 376 removed outlier: 3.758A pdb=" N MET M 368 " --> pdb=" O GLU M 364 " (cutoff:3.500A) removed outlier: 3.867A pdb=" N LEU M 372 " --> pdb=" O MET M 368 " (cutoff:3.500A) removed outlier: 4.331A pdb=" N SER M 373 " --> pdb=" O PHE M 369 " (cutoff:3.500A) removed outlier: 5.131A pdb=" N VAL M 374 " --> pdb=" O ASP M 370 " (cutoff:3.500A) removed outlier: 4.803A pdb=" N PHE M 375 " --> pdb=" O ARG M 371 " (cutoff:3.500A) Proline residue: M 376 - end of helix Processing helix chain 'M' and resid 382 through 389 removed outlier: 3.954A pdb=" N LEU M 388 " --> pdb=" O ILE M 384 " (cutoff:3.500A) removed outlier: 3.851A pdb=" N ILE M 389 " --> pdb=" O LEU M 385 " (cutoff:3.500A) Processing helix chain 'M' and resid 396 through 409 Processing helix chain 'M' and resid 429 through 435 removed outlier: 3.606A pdb=" N LEU M 433 " --> pdb=" O LEU M 429 " (cutoff:3.500A) removed outlier: 3.752A pdb=" N GLU M 434 " --> pdb=" O LYS M 430 " (cutoff:3.500A) removed outlier: 4.298A pdb=" N ASN M 435 " --> pdb=" O VAL M 431 " (cutoff:3.500A) No H-bonds generated for 'chain 'M' and resid 429 through 435' Processing helix chain 'M' and resid 437 through 454 removed outlier: 5.439A pdb=" N ARG M 441 " --> pdb=" O TYR M 437 " (cutoff:3.500A) Proline residue: M 450 - end of helix removed outlier: 4.702A pdb=" N ASP M 454 " --> pdb=" O PRO M 450 " (cutoff:3.500A) Processing helix chain 'M' and resid 464 through 479 removed outlier: 4.875A pdb=" N TYR M 468 " --> pdb=" O ASP M 464 " (cutoff:3.500A) removed outlier: 4.793A pdb=" N GLY M 472 " --> pdb=" O TYR M 468 " (cutoff:3.500A) removed outlier: 4.245A pdb=" N HIS M 473 " --> pdb=" O SER M 469 " (cutoff:3.500A) Processing helix chain 'M' and resid 480 through 487 Processing helix chain 'M' and resid 491 through 503 removed outlier: 4.300A pdb=" N ARG M 495 " --> pdb=" O PHE M 491 " (cutoff:3.500A) removed outlier: 3.724A pdb=" N HIS M 503 " --> pdb=" O GLN M 499 " (cutoff:3.500A) Processing helix chain 'M' and resid 516 through 527 removed outlier: 3.718A pdb=" N GLN M 520 " --> pdb=" O ASN M 516 " (cutoff:3.500A) Proline residue: M 526 - end of helix Processing helix chain 'M' and resid 532 through 549 removed outlier: 3.512A pdb=" N PHE M 545 " --> pdb=" O ALA M 541 " (cutoff:3.500A) Proline residue: M 547 - end of helix Processing helix chain 'M' and resid 558 through 567 removed outlier: 4.218A pdb=" N LEU M 562 " --> pdb=" O TYR M 558 " (cutoff:3.500A) removed outlier: 4.057A pdb=" N MET M 567 " --> pdb=" O ARG M 563 " (cutoff:3.500A) Processing helix chain 'M' and resid 571 through 583 removed outlier: 3.631A pdb=" N GLU M 575 " --> pdb=" O GLU M 571 " (cutoff:3.500A) Processing helix chain 'M' and resid 119 through 124 removed outlier: 4.159A pdb=" N ASN M 124 " --> pdb=" O VAL M 119 " (cutoff:3.500A) No H-bonds generated for 'chain 'M' and resid 119 through 124' Processing helix chain 'M' and resid 423 through 428 removed outlier: 4.899A pdb=" N GLU M 428 " --> pdb=" O PRO M 423 " (cutoff:3.500A) No H-bonds generated for 'chain 'M' and resid 423 through 428' Processing helix chain 'O' and resid 11 through 21 removed outlier: 3.657A pdb=" N ILE O 15 " --> pdb=" O GLN O 11 " (cutoff:3.500A) removed outlier: 5.221A pdb=" N SER O 17 " --> pdb=" O LYS O 13 " (cutoff:3.500A) removed outlier: 4.087A pdb=" N VAL O 18 " --> pdb=" O ASP O 14 " (cutoff:3.500A) removed outlier: 4.445A pdb=" N PHE O 19 " --> pdb=" O ILE O 15 " (cutoff:3.500A) removed outlier: 4.185A pdb=" N GLU O 20 " --> pdb=" O LEU O 16 " (cutoff:3.500A) removed outlier: 5.693A pdb=" N ASP O 21 " --> pdb=" O SER O 17 " (cutoff:3.500A) Processing helix chain 'O' and resid 22 through 27 removed outlier: 4.110A pdb=" N PHE O 27 " --> pdb=" O PHE O 23 " (cutoff:3.500A) Processing helix chain 'O' and resid 28 through 33 removed outlier: 4.461A pdb=" N VAL O 32 " --> pdb=" O ASP O 28 " (cutoff:3.500A) removed outlier: 3.892A pdb=" N GLN O 33 " --> pdb=" O CYS O 29 " (cutoff:3.500A) No H-bonds generated for 'chain 'O' and resid 28 through 33' Processing helix chain 'O' and resid 36 through 41 removed outlier: 3.555A pdb=" N LEU O 40 " --> pdb=" O PRO O 36 " (cutoff:3.500A) removed outlier: 4.398A pdb=" N SER O 41 " --> pdb=" O LYS O 37 " (cutoff:3.500A) No H-bonds generated for 'chain 'O' and resid 36 through 41' Processing helix chain 'O' and resid 42 through 50 Processing helix chain 'O' and resid 53 through 69 removed outlier: 3.875A pdb=" N SER O 67 " --> pdb=" O TRP O 63 " (cutoff:3.500A) removed outlier: 4.351A pdb=" N LYS O 68 " --> pdb=" O THR O 64 " (cutoff:3.500A) removed outlier: 5.496A pdb=" N GLN O 69 " --> pdb=" O LEU O 65 " (cutoff:3.500A) Processing helix chain 'O' and resid 70 through 79 removed outlier: 3.614A pdb=" N PHE O 76 " --> pdb=" O MET O 72 " (cutoff:3.500A) Processing helix chain 'O' and resid 85 through 98 removed outlier: 3.610A pdb=" N MET O 89 " --> pdb=" O TYR O 85 " (cutoff:3.500A) Proline residue: O 91 - end of helix removed outlier: 3.506A pdb=" N ARG O 97 " --> pdb=" O LYS O 93 " (cutoff:3.500A) Processing helix chain 'O' and resid 100 through 118 removed outlier: 3.929A pdb=" N GLN O 109 " --> pdb=" O MET O 105 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N ASP O 111 " --> pdb=" O ILE O 107 " (cutoff:3.500A) Processing helix chain 'O' and resid 128 through 141 removed outlier: 3.648A pdb=" N GLU O 140 " --> pdb=" O GLN O 136 " (cutoff:3.500A) Processing helix chain 'O' and resid 156 through 168 removed outlier: 5.460A pdb=" N TYR O 168 " --> pdb=" O VAL O 164 " (cutoff:3.500A) Processing helix chain 'O' and resid 169 through 175 removed outlier: 3.892A pdb=" N LYS O 173 " --> pdb=" O LYS O 169 " (cutoff:3.500A) removed outlier: 4.420A pdb=" N MET O 174 " --> pdb=" O VAL O 170 " (cutoff:3.500A) Processing helix chain 'O' and resid 188 through 204 removed outlier: 3.674A pdb=" N VAL O 192 " --> pdb=" O SER O 188 " (cutoff:3.500A) removed outlier: 3.925A pdb=" N LEU O 193 " --> pdb=" O PRO O 189 " (cutoff:3.500A) Processing helix chain 'O' and resid 216 through 235 removed outlier: 3.629A pdb=" N ILE O 221 " --> pdb=" O ILE O 217 " (cutoff:3.500A) removed outlier: 3.767A pdb=" N LYS O 233 " --> pdb=" O ARG O 229 " (cutoff:3.500A) removed outlier: 4.301A pdb=" N SER O 234 " --> pdb=" O ARG O 230 " (cutoff:3.500A) removed outlier: 5.312A pdb=" N LYS O 235 " --> pdb=" O LEU O 231 " (cutoff:3.500A) Processing helix chain 'O' and resid 249 through 257 removed outlier: 4.511A pdb=" N TRP O 253 " --> pdb=" O ASN O 249 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N ASN O 254 " --> pdb=" O ALA O 250 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N ALA O 255 " --> pdb=" O LYS O 251 " (cutoff:3.500A) Processing helix chain 'O' and resid 268 through 276 removed outlier: 3.531A pdb=" N THR O 272 " --> pdb=" O PHE O 268 " (cutoff:3.500A) removed outlier: 5.868A pdb=" N SER O 276 " --> pdb=" O THR O 272 " (cutoff:3.500A) Processing helix chain 'O' and resid 293 through 306 removed outlier: 4.893A pdb=" N LYS O 298 " --> pdb=" O PRO O 294 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N LYS O 303 " --> pdb=" O SER O 299 " (cutoff:3.500A) removed outlier: 4.056A pdb=" N TYR O 304 " --> pdb=" O LEU O 300 " (cutoff:3.500A) Processing helix chain 'O' and resid 307 through 315 removed outlier: 4.369A pdb=" N ASP O 311 " --> pdb=" O CYS O 307 " (cutoff:3.500A) removed outlier: 4.520A pdb=" N LEU O 312 " --> pdb=" O ARG O 308 " (cutoff:3.500A) Proline residue: O 313 - end of helix No H-bonds generated for 'chain 'O' and resid 307 through 315' Processing helix chain 'O' and resid 320 through 333 Processing helix chain 'O' and resid 337 through 343 removed outlier: 4.050A pdb=" N LYS O 342 " --> pdb=" O TRP O 338 " (cutoff:3.500A) Processing helix chain 'O' and resid 345 through 361 removed outlier: 4.513A pdb=" N THR O 350 " --> pdb=" O CYS O 346 " (cutoff:3.500A) removed outlier: 5.142A pdb=" N THR O 351 " --> pdb=" O ASP O 347 " (cutoff:3.500A) removed outlier: 4.714A pdb=" N SER O 356 " --> pdb=" O ILE O 352 " (cutoff:3.500A) removed outlier: 5.763A pdb=" N LEU O 357 " --> pdb=" O ILE O 353 " (cutoff:3.500A) removed outlier: 4.159A pdb=" N ASN O 358 " --> pdb=" O GLU O 354 " (cutoff:3.500A) removed outlier: 4.844A pdb=" N VAL O 359 " --> pdb=" O SER O 355 " (cutoff:3.500A) removed outlier: 4.355A pdb=" N LEU O 360 " --> pdb=" O SER O 356 " (cutoff:3.500A) removed outlier: 5.353A pdb=" N GLU O 361 " --> pdb=" O LEU O 357 " (cutoff:3.500A) Processing helix chain 'O' and resid 364 through 376 removed outlier: 3.758A pdb=" N MET O 368 " --> pdb=" O GLU O 364 " (cutoff:3.500A) removed outlier: 3.866A pdb=" N LEU O 372 " --> pdb=" O MET O 368 " (cutoff:3.500A) removed outlier: 4.331A pdb=" N SER O 373 " --> pdb=" O PHE O 369 " (cutoff:3.500A) removed outlier: 5.131A pdb=" N VAL O 374 " --> pdb=" O ASP O 370 " (cutoff:3.500A) removed outlier: 4.803A pdb=" N PHE O 375 " --> pdb=" O ARG O 371 " (cutoff:3.500A) Proline residue: O 376 - end of helix Processing helix chain 'O' and resid 382 through 389 removed outlier: 3.955A pdb=" N LEU O 388 " --> pdb=" O ILE O 384 " (cutoff:3.500A) removed outlier: 3.851A pdb=" N ILE O 389 " --> pdb=" O LEU O 385 " (cutoff:3.500A) Processing helix chain 'O' and resid 396 through 409 Processing helix chain 'O' and resid 429 through 435 removed outlier: 3.606A pdb=" N LEU O 433 " --> pdb=" O LEU O 429 " (cutoff:3.500A) removed outlier: 3.752A pdb=" N GLU O 434 " --> pdb=" O LYS O 430 " (cutoff:3.500A) removed outlier: 4.297A pdb=" N ASN O 435 " --> pdb=" O VAL O 431 " (cutoff:3.500A) No H-bonds generated for 'chain 'O' and resid 429 through 435' Processing helix chain 'O' and resid 437 through 454 removed outlier: 5.440A pdb=" N ARG O 441 " --> pdb=" O TYR O 437 " (cutoff:3.500A) Proline residue: O 450 - end of helix removed outlier: 4.702A pdb=" N ASP O 454 " --> pdb=" O PRO O 450 " (cutoff:3.500A) Processing helix chain 'O' and resid 464 through 479 removed outlier: 4.875A pdb=" N TYR O 468 " --> pdb=" O ASP O 464 " (cutoff:3.500A) removed outlier: 4.793A pdb=" N GLY O 472 " --> pdb=" O TYR O 468 " (cutoff:3.500A) removed outlier: 4.244A pdb=" N HIS O 473 " --> pdb=" O SER O 469 " (cutoff:3.500A) Processing helix chain 'O' and resid 480 through 487 Processing helix chain 'O' and resid 491 through 503 removed outlier: 4.300A pdb=" N ARG O 495 " --> pdb=" O PHE O 491 " (cutoff:3.500A) removed outlier: 3.724A pdb=" N HIS O 503 " --> pdb=" O GLN O 499 " (cutoff:3.500A) Processing helix chain 'O' and resid 516 through 527 removed outlier: 3.718A pdb=" N GLN O 520 " --> pdb=" O ASN O 516 " (cutoff:3.500A) Proline residue: O 526 - end of helix Processing helix chain 'O' and resid 532 through 549 removed outlier: 3.512A pdb=" N PHE O 545 " --> pdb=" O ALA O 541 " (cutoff:3.500A) Proline residue: O 547 - end of helix Processing helix chain 'O' and resid 558 through 567 removed outlier: 4.218A pdb=" N LEU O 562 " --> pdb=" O TYR O 558 " (cutoff:3.500A) removed outlier: 4.057A pdb=" N MET O 567 " --> pdb=" O ARG O 563 " (cutoff:3.500A) Processing helix chain 'O' and resid 571 through 583 removed outlier: 3.631A pdb=" N GLU O 575 " --> pdb=" O GLU O 571 " (cutoff:3.500A) Processing helix chain 'O' and resid 119 through 124 removed outlier: 4.159A pdb=" N ASN O 124 " --> pdb=" O VAL O 119 " (cutoff:3.500A) No H-bonds generated for 'chain 'O' and resid 119 through 124' Processing helix chain 'O' and resid 423 through 428 removed outlier: 4.898A pdb=" N GLU O 428 " --> pdb=" O PRO O 423 " (cutoff:3.500A) No H-bonds generated for 'chain 'O' and resid 423 through 428' Processing helix chain 'Q' and resid 11 through 21 removed outlier: 3.657A pdb=" N ILE Q 15 " --> pdb=" O GLN Q 11 " (cutoff:3.500A) removed outlier: 5.221A pdb=" N SER Q 17 " --> pdb=" O LYS Q 13 " (cutoff:3.500A) removed outlier: 4.088A pdb=" N VAL Q 18 " --> pdb=" O ASP Q 14 " (cutoff:3.500A) removed outlier: 4.446A pdb=" N PHE Q 19 " --> pdb=" O ILE Q 15 " (cutoff:3.500A) removed outlier: 4.185A pdb=" N GLU Q 20 " --> pdb=" O LEU Q 16 " (cutoff:3.500A) removed outlier: 5.694A pdb=" N ASP Q 21 " --> pdb=" O SER Q 17 " (cutoff:3.500A) Processing helix chain 'Q' and resid 22 through 27 removed outlier: 4.110A pdb=" N PHE Q 27 " --> pdb=" O PHE Q 23 " (cutoff:3.500A) Processing helix chain 'Q' and resid 28 through 33 removed outlier: 4.461A pdb=" N VAL Q 32 " --> pdb=" O ASP Q 28 " (cutoff:3.500A) removed outlier: 3.892A pdb=" N GLN Q 33 " --> pdb=" O CYS Q 29 " (cutoff:3.500A) No H-bonds generated for 'chain 'Q' and resid 28 through 33' Processing helix chain 'Q' and resid 36 through 41 removed outlier: 3.554A pdb=" N LEU Q 40 " --> pdb=" O PRO Q 36 " (cutoff:3.500A) removed outlier: 4.398A pdb=" N SER Q 41 " --> pdb=" O LYS Q 37 " (cutoff:3.500A) No H-bonds generated for 'chain 'Q' and resid 36 through 41' Processing helix chain 'Q' and resid 42 through 50 Processing helix chain 'Q' and resid 53 through 69 removed outlier: 3.875A pdb=" N SER Q 67 " --> pdb=" O TRP Q 63 " (cutoff:3.500A) removed outlier: 4.350A pdb=" N LYS Q 68 " --> pdb=" O THR Q 64 " (cutoff:3.500A) removed outlier: 5.496A pdb=" N GLN Q 69 " --> pdb=" O LEU Q 65 " (cutoff:3.500A) Processing helix chain 'Q' and resid 70 through 79 removed outlier: 3.614A pdb=" N PHE Q 76 " --> pdb=" O MET Q 72 " (cutoff:3.500A) Processing helix chain 'Q' and resid 85 through 98 removed outlier: 3.610A pdb=" N MET Q 89 " --> pdb=" O TYR Q 85 " (cutoff:3.500A) Proline residue: Q 91 - end of helix removed outlier: 3.507A pdb=" N ARG Q 97 " --> pdb=" O LYS Q 93 " (cutoff:3.500A) Processing helix chain 'Q' and resid 100 through 118 removed outlier: 3.929A pdb=" N GLN Q 109 " --> pdb=" O MET Q 105 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N ASP Q 111 " --> pdb=" O ILE Q 107 " (cutoff:3.500A) Processing helix chain 'Q' and resid 128 through 141 removed outlier: 3.648A pdb=" N GLU Q 140 " --> pdb=" O GLN Q 136 " (cutoff:3.500A) Processing helix chain 'Q' and resid 156 through 168 removed outlier: 5.459A pdb=" N TYR Q 168 " --> pdb=" O VAL Q 164 " (cutoff:3.500A) Processing helix chain 'Q' and resid 169 through 175 removed outlier: 3.892A pdb=" N LYS Q 173 " --> pdb=" O LYS Q 169 " (cutoff:3.500A) removed outlier: 4.421A pdb=" N MET Q 174 " --> pdb=" O VAL Q 170 " (cutoff:3.500A) Processing helix chain 'Q' and resid 188 through 204 removed outlier: 3.674A pdb=" N VAL Q 192 " --> pdb=" O SER Q 188 " (cutoff:3.500A) removed outlier: 3.925A pdb=" N LEU Q 193 " --> pdb=" O PRO Q 189 " (cutoff:3.500A) Processing helix chain 'Q' and resid 216 through 235 removed outlier: 3.629A pdb=" N ILE Q 221 " --> pdb=" O ILE Q 217 " (cutoff:3.500A) removed outlier: 3.767A pdb=" N LYS Q 233 " --> pdb=" O ARG Q 229 " (cutoff:3.500A) removed outlier: 4.301A pdb=" N SER Q 234 " --> pdb=" O ARG Q 230 " (cutoff:3.500A) removed outlier: 5.312A pdb=" N LYS Q 235 " --> pdb=" O LEU Q 231 " (cutoff:3.500A) Processing helix chain 'Q' and resid 249 through 257 removed outlier: 4.511A pdb=" N TRP Q 253 " --> pdb=" O ASN Q 249 " (cutoff:3.500A) removed outlier: 3.562A pdb=" N ASN Q 254 " --> pdb=" O ALA Q 250 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N ALA Q 255 " --> pdb=" O LYS Q 251 " (cutoff:3.500A) Processing helix chain 'Q' and resid 268 through 276 removed outlier: 3.530A pdb=" N THR Q 272 " --> pdb=" O PHE Q 268 " (cutoff:3.500A) removed outlier: 5.868A pdb=" N SER Q 276 " --> pdb=" O THR Q 272 " (cutoff:3.500A) Processing helix chain 'Q' and resid 293 through 306 removed outlier: 4.893A pdb=" N LYS Q 298 " --> pdb=" O PRO Q 294 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N LYS Q 303 " --> pdb=" O SER Q 299 " (cutoff:3.500A) removed outlier: 4.055A pdb=" N TYR Q 304 " --> pdb=" O LEU Q 300 " (cutoff:3.500A) Processing helix chain 'Q' and resid 307 through 315 removed outlier: 4.369A pdb=" N ASP Q 311 " --> pdb=" O CYS Q 307 " (cutoff:3.500A) removed outlier: 4.520A pdb=" N LEU Q 312 " --> pdb=" O ARG Q 308 " (cutoff:3.500A) Proline residue: Q 313 - end of helix No H-bonds generated for 'chain 'Q' and resid 307 through 315' Processing helix chain 'Q' and resid 320 through 333 Processing helix chain 'Q' and resid 337 through 343 removed outlier: 4.050A pdb=" N LYS Q 342 " --> pdb=" O TRP Q 338 " (cutoff:3.500A) Processing helix chain 'Q' and resid 345 through 361 removed outlier: 4.513A pdb=" N THR Q 350 " --> pdb=" O CYS Q 346 " (cutoff:3.500A) removed outlier: 5.142A pdb=" N THR Q 351 " --> pdb=" O ASP Q 347 " (cutoff:3.500A) removed outlier: 4.714A pdb=" N SER Q 356 " --> pdb=" O ILE Q 352 " (cutoff:3.500A) removed outlier: 5.763A pdb=" N LEU Q 357 " --> pdb=" O ILE Q 353 " (cutoff:3.500A) removed outlier: 4.160A pdb=" N ASN Q 358 " --> pdb=" O GLU Q 354 " (cutoff:3.500A) removed outlier: 4.844A pdb=" N VAL Q 359 " --> pdb=" O SER Q 355 " (cutoff:3.500A) removed outlier: 4.355A pdb=" N LEU Q 360 " --> pdb=" O SER Q 356 " (cutoff:3.500A) removed outlier: 5.353A pdb=" N GLU Q 361 " --> pdb=" O LEU Q 357 " (cutoff:3.500A) Processing helix chain 'Q' and resid 364 through 376 removed outlier: 3.758A pdb=" N MET Q 368 " --> pdb=" O GLU Q 364 " (cutoff:3.500A) removed outlier: 3.867A pdb=" N LEU Q 372 " --> pdb=" O MET Q 368 " (cutoff:3.500A) removed outlier: 4.331A pdb=" N SER Q 373 " --> pdb=" O PHE Q 369 " (cutoff:3.500A) removed outlier: 5.131A pdb=" N VAL Q 374 " --> pdb=" O ASP Q 370 " (cutoff:3.500A) removed outlier: 4.803A pdb=" N PHE Q 375 " --> pdb=" O ARG Q 371 " (cutoff:3.500A) Proline residue: Q 376 - end of helix Processing helix chain 'Q' and resid 382 through 389 removed outlier: 3.954A pdb=" N LEU Q 388 " --> pdb=" O ILE Q 384 " (cutoff:3.500A) removed outlier: 3.851A pdb=" N ILE Q 389 " --> pdb=" O LEU Q 385 " (cutoff:3.500A) Processing helix chain 'Q' and resid 396 through 409 Processing helix chain 'Q' and resid 429 through 435 removed outlier: 3.606A pdb=" N LEU Q 433 " --> pdb=" O LEU Q 429 " (cutoff:3.500A) removed outlier: 3.752A pdb=" N GLU Q 434 " --> pdb=" O LYS Q 430 " (cutoff:3.500A) removed outlier: 4.298A pdb=" N ASN Q 435 " --> pdb=" O VAL Q 431 " (cutoff:3.500A) No H-bonds generated for 'chain 'Q' and resid 429 through 435' Processing helix chain 'Q' and resid 437 through 454 removed outlier: 5.439A pdb=" N ARG Q 441 " --> pdb=" O TYR Q 437 " (cutoff:3.500A) Proline residue: Q 450 - end of helix removed outlier: 4.702A pdb=" N ASP Q 454 " --> pdb=" O PRO Q 450 " (cutoff:3.500A) Processing helix chain 'Q' and resid 464 through 479 removed outlier: 4.875A pdb=" N TYR Q 468 " --> pdb=" O ASP Q 464 " (cutoff:3.500A) removed outlier: 4.793A pdb=" N GLY Q 472 " --> pdb=" O TYR Q 468 " (cutoff:3.500A) removed outlier: 4.245A pdb=" N HIS Q 473 " --> pdb=" O SER Q 469 " (cutoff:3.500A) Processing helix chain 'Q' and resid 480 through 487 Processing helix chain 'Q' and resid 491 through 503 removed outlier: 4.300A pdb=" N ARG Q 495 " --> pdb=" O PHE Q 491 " (cutoff:3.500A) removed outlier: 3.724A pdb=" N HIS Q 503 " --> pdb=" O GLN Q 499 " (cutoff:3.500A) Processing helix chain 'Q' and resid 516 through 527 removed outlier: 3.718A pdb=" N GLN Q 520 " --> pdb=" O ASN Q 516 " (cutoff:3.500A) Proline residue: Q 526 - end of helix Processing helix chain 'Q' and resid 532 through 549 removed outlier: 3.512A pdb=" N PHE Q 545 " --> pdb=" O ALA Q 541 " (cutoff:3.500A) Proline residue: Q 547 - end of helix Processing helix chain 'Q' and resid 558 through 567 removed outlier: 4.218A pdb=" N LEU Q 562 " --> pdb=" O TYR Q 558 " (cutoff:3.500A) removed outlier: 4.057A pdb=" N MET Q 567 " --> pdb=" O ARG Q 563 " (cutoff:3.500A) Processing helix chain 'Q' and resid 571 through 583 removed outlier: 3.631A pdb=" N GLU Q 575 " --> pdb=" O GLU Q 571 " (cutoff:3.500A) Processing helix chain 'Q' and resid 119 through 124 removed outlier: 4.159A pdb=" N ASN Q 124 " --> pdb=" O VAL Q 119 " (cutoff:3.500A) No H-bonds generated for 'chain 'Q' and resid 119 through 124' Processing helix chain 'Q' and resid 423 through 428 removed outlier: 4.899A pdb=" N GLU Q 428 " --> pdb=" O PRO Q 423 " (cutoff:3.500A) No H-bonds generated for 'chain 'Q' and resid 423 through 428' Processing helix chain 'S' and resid 11 through 21 removed outlier: 3.657A pdb=" N ILE S 15 " --> pdb=" O GLN S 11 " (cutoff:3.500A) removed outlier: 5.221A pdb=" N SER S 17 " --> pdb=" O LYS S 13 " (cutoff:3.500A) removed outlier: 4.087A pdb=" N VAL S 18 " --> pdb=" O ASP S 14 " (cutoff:3.500A) removed outlier: 4.445A pdb=" N PHE S 19 " --> pdb=" O ILE S 15 " (cutoff:3.500A) removed outlier: 4.185A pdb=" N GLU S 20 " --> pdb=" O LEU S 16 " (cutoff:3.500A) removed outlier: 5.693A pdb=" N ASP S 21 " --> pdb=" O SER S 17 " (cutoff:3.500A) Processing helix chain 'S' and resid 22 through 27 removed outlier: 4.110A pdb=" N PHE S 27 " --> pdb=" O PHE S 23 " (cutoff:3.500A) Processing helix chain 'S' and resid 28 through 33 removed outlier: 4.461A pdb=" N VAL S 32 " --> pdb=" O ASP S 28 " (cutoff:3.500A) removed outlier: 3.892A pdb=" N GLN S 33 " --> pdb=" O CYS S 29 " (cutoff:3.500A) No H-bonds generated for 'chain 'S' and resid 28 through 33' Processing helix chain 'S' and resid 36 through 41 removed outlier: 3.555A pdb=" N LEU S 40 " --> pdb=" O PRO S 36 " (cutoff:3.500A) removed outlier: 4.398A pdb=" N SER S 41 " --> pdb=" O LYS S 37 " (cutoff:3.500A) No H-bonds generated for 'chain 'S' and resid 36 through 41' Processing helix chain 'S' and resid 42 through 50 Processing helix chain 'S' and resid 53 through 69 removed outlier: 3.875A pdb=" N SER S 67 " --> pdb=" O TRP S 63 " (cutoff:3.500A) removed outlier: 4.351A pdb=" N LYS S 68 " --> pdb=" O THR S 64 " (cutoff:3.500A) removed outlier: 5.496A pdb=" N GLN S 69 " --> pdb=" O LEU S 65 " (cutoff:3.500A) Processing helix chain 'S' and resid 70 through 79 removed outlier: 3.614A pdb=" N PHE S 76 " --> pdb=" O MET S 72 " (cutoff:3.500A) Processing helix chain 'S' and resid 85 through 98 removed outlier: 3.610A pdb=" N MET S 89 " --> pdb=" O TYR S 85 " (cutoff:3.500A) Proline residue: S 91 - end of helix removed outlier: 3.506A pdb=" N ARG S 97 " --> pdb=" O LYS S 93 " (cutoff:3.500A) Processing helix chain 'S' and resid 100 through 118 removed outlier: 3.929A pdb=" N GLN S 109 " --> pdb=" O MET S 105 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N ASP S 111 " --> pdb=" O ILE S 107 " (cutoff:3.500A) Processing helix chain 'S' and resid 128 through 141 removed outlier: 3.648A pdb=" N GLU S 140 " --> pdb=" O GLN S 136 " (cutoff:3.500A) Processing helix chain 'S' and resid 156 through 168 removed outlier: 5.460A pdb=" N TYR S 168 " --> pdb=" O VAL S 164 " (cutoff:3.500A) Processing helix chain 'S' and resid 169 through 175 removed outlier: 3.892A pdb=" N LYS S 173 " --> pdb=" O LYS S 169 " (cutoff:3.500A) removed outlier: 4.420A pdb=" N MET S 174 " --> pdb=" O VAL S 170 " (cutoff:3.500A) Processing helix chain 'S' and resid 188 through 204 removed outlier: 3.674A pdb=" N VAL S 192 " --> pdb=" O SER S 188 " (cutoff:3.500A) removed outlier: 3.925A pdb=" N LEU S 193 " --> pdb=" O PRO S 189 " (cutoff:3.500A) Processing helix chain 'S' and resid 216 through 235 removed outlier: 3.629A pdb=" N ILE S 221 " --> pdb=" O ILE S 217 " (cutoff:3.500A) removed outlier: 3.767A pdb=" N LYS S 233 " --> pdb=" O ARG S 229 " (cutoff:3.500A) removed outlier: 4.301A pdb=" N SER S 234 " --> pdb=" O ARG S 230 " (cutoff:3.500A) removed outlier: 5.312A pdb=" N LYS S 235 " --> pdb=" O LEU S 231 " (cutoff:3.500A) Processing helix chain 'S' and resid 249 through 257 removed outlier: 4.511A pdb=" N TRP S 253 " --> pdb=" O ASN S 249 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N ASN S 254 " --> pdb=" O ALA S 250 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N ALA S 255 " --> pdb=" O LYS S 251 " (cutoff:3.500A) Processing helix chain 'S' and resid 268 through 276 removed outlier: 3.531A pdb=" N THR S 272 " --> pdb=" O PHE S 268 " (cutoff:3.500A) removed outlier: 5.868A pdb=" N SER S 276 " --> pdb=" O THR S 272 " (cutoff:3.500A) Processing helix chain 'S' and resid 293 through 306 removed outlier: 4.893A pdb=" N LYS S 298 " --> pdb=" O PRO S 294 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N LYS S 303 " --> pdb=" O SER S 299 " (cutoff:3.500A) removed outlier: 4.056A pdb=" N TYR S 304 " --> pdb=" O LEU S 300 " (cutoff:3.500A) Processing helix chain 'S' and resid 307 through 315 removed outlier: 4.369A pdb=" N ASP S 311 " --> pdb=" O CYS S 307 " (cutoff:3.500A) removed outlier: 4.520A pdb=" N LEU S 312 " --> pdb=" O ARG S 308 " (cutoff:3.500A) Proline residue: S 313 - end of helix No H-bonds generated for 'chain 'S' and resid 307 through 315' Processing helix chain 'S' and resid 320 through 333 Processing helix chain 'S' and resid 337 through 343 removed outlier: 4.050A pdb=" N LYS S 342 " --> pdb=" O TRP S 338 " (cutoff:3.500A) Processing helix chain 'S' and resid 345 through 361 removed outlier: 4.513A pdb=" N THR S 350 " --> pdb=" O CYS S 346 " (cutoff:3.500A) removed outlier: 5.142A pdb=" N THR S 351 " --> pdb=" O ASP S 347 " (cutoff:3.500A) removed outlier: 4.714A pdb=" N SER S 356 " --> pdb=" O ILE S 352 " (cutoff:3.500A) removed outlier: 5.763A pdb=" N LEU S 357 " --> pdb=" O ILE S 353 " (cutoff:3.500A) removed outlier: 4.159A pdb=" N ASN S 358 " --> pdb=" O GLU S 354 " (cutoff:3.500A) removed outlier: 4.844A pdb=" N VAL S 359 " --> pdb=" O SER S 355 " (cutoff:3.500A) removed outlier: 4.355A pdb=" N LEU S 360 " --> pdb=" O SER S 356 " (cutoff:3.500A) removed outlier: 5.353A pdb=" N GLU S 361 " --> pdb=" O LEU S 357 " (cutoff:3.500A) Processing helix chain 'S' and resid 364 through 376 removed outlier: 3.758A pdb=" N MET S 368 " --> pdb=" O GLU S 364 " (cutoff:3.500A) removed outlier: 3.866A pdb=" N LEU S 372 " --> pdb=" O MET S 368 " (cutoff:3.500A) removed outlier: 4.331A pdb=" N SER S 373 " --> pdb=" O PHE S 369 " (cutoff:3.500A) removed outlier: 5.131A pdb=" N VAL S 374 " --> pdb=" O ASP S 370 " (cutoff:3.500A) removed outlier: 4.803A pdb=" N PHE S 375 " --> pdb=" O ARG S 371 " (cutoff:3.500A) Proline residue: S 376 - end of helix Processing helix chain 'S' and resid 382 through 389 removed outlier: 3.955A pdb=" N LEU S 388 " --> pdb=" O ILE S 384 " (cutoff:3.500A) removed outlier: 3.851A pdb=" N ILE S 389 " --> pdb=" O LEU S 385 " (cutoff:3.500A) Processing helix chain 'S' and resid 396 through 409 Processing helix chain 'S' and resid 429 through 435 removed outlier: 3.606A pdb=" N LEU S 433 " --> pdb=" O LEU S 429 " (cutoff:3.500A) removed outlier: 3.752A pdb=" N GLU S 434 " --> pdb=" O LYS S 430 " (cutoff:3.500A) removed outlier: 4.297A pdb=" N ASN S 435 " --> pdb=" O VAL S 431 " (cutoff:3.500A) No H-bonds generated for 'chain 'S' and resid 429 through 435' Processing helix chain 'S' and resid 437 through 454 removed outlier: 5.440A pdb=" N ARG S 441 " --> pdb=" O TYR S 437 " (cutoff:3.500A) Proline residue: S 450 - end of helix removed outlier: 4.702A pdb=" N ASP S 454 " --> pdb=" O PRO S 450 " (cutoff:3.500A) Processing helix chain 'S' and resid 464 through 479 removed outlier: 4.875A pdb=" N TYR S 468 " --> pdb=" O ASP S 464 " (cutoff:3.500A) removed outlier: 4.793A pdb=" N GLY S 472 " --> pdb=" O TYR S 468 " (cutoff:3.500A) removed outlier: 4.244A pdb=" N HIS S 473 " --> pdb=" O SER S 469 " (cutoff:3.500A) Processing helix chain 'S' and resid 480 through 487 Processing helix chain 'S' and resid 491 through 503 removed outlier: 4.300A pdb=" N ARG S 495 " --> pdb=" O PHE S 491 " (cutoff:3.500A) removed outlier: 3.724A pdb=" N HIS S 503 " --> pdb=" O GLN S 499 " (cutoff:3.500A) Processing helix chain 'S' and resid 516 through 527 removed outlier: 3.718A pdb=" N GLN S 520 " --> pdb=" O ASN S 516 " (cutoff:3.500A) Proline residue: S 526 - end of helix Processing helix chain 'S' and resid 532 through 549 removed outlier: 3.512A pdb=" N PHE S 545 " --> pdb=" O ALA S 541 " (cutoff:3.500A) Proline residue: S 547 - end of helix Processing helix chain 'S' and resid 558 through 567 removed outlier: 4.218A pdb=" N LEU S 562 " --> pdb=" O TYR S 558 " (cutoff:3.500A) removed outlier: 4.057A pdb=" N MET S 567 " --> pdb=" O ARG S 563 " (cutoff:3.500A) Processing helix chain 'S' and resid 571 through 583 removed outlier: 3.631A pdb=" N GLU S 575 " --> pdb=" O GLU S 571 " (cutoff:3.500A) Processing helix chain 'S' and resid 119 through 124 removed outlier: 4.159A pdb=" N ASN S 124 " --> pdb=" O VAL S 119 " (cutoff:3.500A) No H-bonds generated for 'chain 'S' and resid 119 through 124' Processing helix chain 'S' and resid 423 through 428 removed outlier: 4.898A pdb=" N GLU S 428 " --> pdb=" O PRO S 423 " (cutoff:3.500A) No H-bonds generated for 'chain 'S' and resid 423 through 428' Processing helix chain 'U' and resid 11 through 21 removed outlier: 3.657A pdb=" N ILE U 15 " --> pdb=" O GLN U 11 " (cutoff:3.500A) removed outlier: 5.221A pdb=" N SER U 17 " --> pdb=" O LYS U 13 " (cutoff:3.500A) removed outlier: 4.088A pdb=" N VAL U 18 " --> pdb=" O ASP U 14 " (cutoff:3.500A) removed outlier: 4.446A pdb=" N PHE U 19 " --> pdb=" O ILE U 15 " (cutoff:3.500A) removed outlier: 4.185A pdb=" N GLU U 20 " --> pdb=" O LEU U 16 " (cutoff:3.500A) removed outlier: 5.694A pdb=" N ASP U 21 " --> pdb=" O SER U 17 " (cutoff:3.500A) Processing helix chain 'U' and resid 22 through 27 removed outlier: 4.110A pdb=" N PHE U 27 " --> pdb=" O PHE U 23 " (cutoff:3.500A) Processing helix chain 'U' and resid 28 through 33 removed outlier: 4.461A pdb=" N VAL U 32 " --> pdb=" O ASP U 28 " (cutoff:3.500A) removed outlier: 3.892A pdb=" N GLN U 33 " --> pdb=" O CYS U 29 " (cutoff:3.500A) No H-bonds generated for 'chain 'U' and resid 28 through 33' Processing helix chain 'U' and resid 36 through 41 removed outlier: 3.554A pdb=" N LEU U 40 " --> pdb=" O PRO U 36 " (cutoff:3.500A) removed outlier: 4.398A pdb=" N SER U 41 " --> pdb=" O LYS U 37 " (cutoff:3.500A) No H-bonds generated for 'chain 'U' and resid 36 through 41' Processing helix chain 'U' and resid 42 through 50 Processing helix chain 'U' and resid 53 through 69 removed outlier: 3.875A pdb=" N SER U 67 " --> pdb=" O TRP U 63 " (cutoff:3.500A) removed outlier: 4.350A pdb=" N LYS U 68 " --> pdb=" O THR U 64 " (cutoff:3.500A) removed outlier: 5.496A pdb=" N GLN U 69 " --> pdb=" O LEU U 65 " (cutoff:3.500A) Processing helix chain 'U' and resid 70 through 79 removed outlier: 3.614A pdb=" N PHE U 76 " --> pdb=" O MET U 72 " (cutoff:3.500A) Processing helix chain 'U' and resid 85 through 98 removed outlier: 3.610A pdb=" N MET U 89 " --> pdb=" O TYR U 85 " (cutoff:3.500A) Proline residue: U 91 - end of helix removed outlier: 3.507A pdb=" N ARG U 97 " --> pdb=" O LYS U 93 " (cutoff:3.500A) Processing helix chain 'U' and resid 100 through 118 removed outlier: 3.929A pdb=" N GLN U 109 " --> pdb=" O MET U 105 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N ASP U 111 " --> pdb=" O ILE U 107 " (cutoff:3.500A) Processing helix chain 'U' and resid 128 through 141 removed outlier: 3.648A pdb=" N GLU U 140 " --> pdb=" O GLN U 136 " (cutoff:3.500A) Processing helix chain 'U' and resid 156 through 168 removed outlier: 5.459A pdb=" N TYR U 168 " --> pdb=" O VAL U 164 " (cutoff:3.500A) Processing helix chain 'U' and resid 169 through 175 removed outlier: 3.892A pdb=" N LYS U 173 " --> pdb=" O LYS U 169 " (cutoff:3.500A) removed outlier: 4.421A pdb=" N MET U 174 " --> pdb=" O VAL U 170 " (cutoff:3.500A) Processing helix chain 'U' and resid 188 through 204 removed outlier: 3.674A pdb=" N VAL U 192 " --> pdb=" O SER U 188 " (cutoff:3.500A) removed outlier: 3.925A pdb=" N LEU U 193 " --> pdb=" O PRO U 189 " (cutoff:3.500A) Processing helix chain 'U' and resid 216 through 235 removed outlier: 3.629A pdb=" N ILE U 221 " --> pdb=" O ILE U 217 " (cutoff:3.500A) removed outlier: 3.767A pdb=" N LYS U 233 " --> pdb=" O ARG U 229 " (cutoff:3.500A) removed outlier: 4.301A pdb=" N SER U 234 " --> pdb=" O ARG U 230 " (cutoff:3.500A) removed outlier: 5.312A pdb=" N LYS U 235 " --> pdb=" O LEU U 231 " (cutoff:3.500A) Processing helix chain 'U' and resid 249 through 257 removed outlier: 4.511A pdb=" N TRP U 253 " --> pdb=" O ASN U 249 " (cutoff:3.500A) removed outlier: 3.562A pdb=" N ASN U 254 " --> pdb=" O ALA U 250 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N ALA U 255 " --> pdb=" O LYS U 251 " (cutoff:3.500A) Processing helix chain 'U' and resid 268 through 276 removed outlier: 3.530A pdb=" N THR U 272 " --> pdb=" O PHE U 268 " (cutoff:3.500A) removed outlier: 5.868A pdb=" N SER U 276 " --> pdb=" O THR U 272 " (cutoff:3.500A) Processing helix chain 'U' and resid 293 through 306 removed outlier: 4.893A pdb=" N LYS U 298 " --> pdb=" O PRO U 294 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N LYS U 303 " --> pdb=" O SER U 299 " (cutoff:3.500A) removed outlier: 4.055A pdb=" N TYR U 304 " --> pdb=" O LEU U 300 " (cutoff:3.500A) Processing helix chain 'U' and resid 307 through 315 removed outlier: 4.369A pdb=" N ASP U 311 " --> pdb=" O CYS U 307 " (cutoff:3.500A) removed outlier: 4.520A pdb=" N LEU U 312 " --> pdb=" O ARG U 308 " (cutoff:3.500A) Proline residue: U 313 - end of helix No H-bonds generated for 'chain 'U' and resid 307 through 315' Processing helix chain 'U' and resid 320 through 333 Processing helix chain 'U' and resid 337 through 343 removed outlier: 4.050A pdb=" N LYS U 342 " --> pdb=" O TRP U 338 " (cutoff:3.500A) Processing helix chain 'U' and resid 345 through 361 removed outlier: 4.513A pdb=" N THR U 350 " --> pdb=" O CYS U 346 " (cutoff:3.500A) removed outlier: 5.142A pdb=" N THR U 351 " --> pdb=" O ASP U 347 " (cutoff:3.500A) removed outlier: 4.714A pdb=" N SER U 356 " --> pdb=" O ILE U 352 " (cutoff:3.500A) removed outlier: 5.763A pdb=" N LEU U 357 " --> pdb=" O ILE U 353 " (cutoff:3.500A) removed outlier: 4.160A pdb=" N ASN U 358 " --> pdb=" O GLU U 354 " (cutoff:3.500A) removed outlier: 4.844A pdb=" N VAL U 359 " --> pdb=" O SER U 355 " (cutoff:3.500A) removed outlier: 4.355A pdb=" N LEU U 360 " --> pdb=" O SER U 356 " (cutoff:3.500A) removed outlier: 5.353A pdb=" N GLU U 361 " --> pdb=" O LEU U 357 " (cutoff:3.500A) Processing helix chain 'U' and resid 364 through 376 removed outlier: 3.758A pdb=" N MET U 368 " --> pdb=" O GLU U 364 " (cutoff:3.500A) removed outlier: 3.867A pdb=" N LEU U 372 " --> pdb=" O MET U 368 " (cutoff:3.500A) removed outlier: 4.331A pdb=" N SER U 373 " --> pdb=" O PHE U 369 " (cutoff:3.500A) removed outlier: 5.131A pdb=" N VAL U 374 " --> pdb=" O ASP U 370 " (cutoff:3.500A) removed outlier: 4.803A pdb=" N PHE U 375 " --> pdb=" O ARG U 371 " (cutoff:3.500A) Proline residue: U 376 - end of helix Processing helix chain 'U' and resid 382 through 389 removed outlier: 3.954A pdb=" N LEU U 388 " --> pdb=" O ILE U 384 " (cutoff:3.500A) removed outlier: 3.851A pdb=" N ILE U 389 " --> pdb=" O LEU U 385 " (cutoff:3.500A) Processing helix chain 'U' and resid 396 through 409 Processing helix chain 'U' and resid 429 through 435 removed outlier: 3.606A pdb=" N LEU U 433 " --> pdb=" O LEU U 429 " (cutoff:3.500A) removed outlier: 3.752A pdb=" N GLU U 434 " --> pdb=" O LYS U 430 " (cutoff:3.500A) removed outlier: 4.298A pdb=" N ASN U 435 " --> pdb=" O VAL U 431 " (cutoff:3.500A) No H-bonds generated for 'chain 'U' and resid 429 through 435' Processing helix chain 'U' and resid 437 through 454 removed outlier: 5.439A pdb=" N ARG U 441 " --> pdb=" O TYR U 437 " (cutoff:3.500A) Proline residue: U 450 - end of helix removed outlier: 4.702A pdb=" N ASP U 454 " --> pdb=" O PRO U 450 " (cutoff:3.500A) Processing helix chain 'U' and resid 464 through 479 removed outlier: 4.875A pdb=" N TYR U 468 " --> pdb=" O ASP U 464 " (cutoff:3.500A) removed outlier: 4.793A pdb=" N GLY U 472 " --> pdb=" O TYR U 468 " (cutoff:3.500A) removed outlier: 4.245A pdb=" N HIS U 473 " --> pdb=" O SER U 469 " (cutoff:3.500A) Processing helix chain 'U' and resid 480 through 487 Processing helix chain 'U' and resid 491 through 503 removed outlier: 4.300A pdb=" N ARG U 495 " --> pdb=" O PHE U 491 " (cutoff:3.500A) removed outlier: 3.724A pdb=" N HIS U 503 " --> pdb=" O GLN U 499 " (cutoff:3.500A) Processing helix chain 'U' and resid 516 through 527 removed outlier: 3.718A pdb=" N GLN U 520 " --> pdb=" O ASN U 516 " (cutoff:3.500A) Proline residue: U 526 - end of helix Processing helix chain 'U' and resid 532 through 549 removed outlier: 3.512A pdb=" N PHE U 545 " --> pdb=" O ALA U 541 " (cutoff:3.500A) Proline residue: U 547 - end of helix Processing helix chain 'U' and resid 558 through 567 removed outlier: 4.218A pdb=" N LEU U 562 " --> pdb=" O TYR U 558 " (cutoff:3.500A) removed outlier: 4.057A pdb=" N MET U 567 " --> pdb=" O ARG U 563 " (cutoff:3.500A) Processing helix chain 'U' and resid 571 through 583 removed outlier: 3.631A pdb=" N GLU U 575 " --> pdb=" O GLU U 571 " (cutoff:3.500A) Processing helix chain 'U' and resid 119 through 124 removed outlier: 4.159A pdb=" N ASN U 124 " --> pdb=" O VAL U 119 " (cutoff:3.500A) No H-bonds generated for 'chain 'U' and resid 119 through 124' Processing helix chain 'U' and resid 423 through 428 removed outlier: 4.899A pdb=" N GLU U 428 " --> pdb=" O PRO U 423 " (cutoff:3.500A) No H-bonds generated for 'chain 'U' and resid 423 through 428' Processing helix chain 'W' and resid 11 through 21 removed outlier: 3.657A pdb=" N ILE W 15 " --> pdb=" O GLN W 11 " (cutoff:3.500A) removed outlier: 5.221A pdb=" N SER W 17 " --> pdb=" O LYS W 13 " (cutoff:3.500A) removed outlier: 4.087A pdb=" N VAL W 18 " --> pdb=" O ASP W 14 " (cutoff:3.500A) removed outlier: 4.445A pdb=" N PHE W 19 " --> pdb=" O ILE W 15 " (cutoff:3.500A) removed outlier: 4.185A pdb=" N GLU W 20 " --> pdb=" O LEU W 16 " (cutoff:3.500A) removed outlier: 5.693A pdb=" N ASP W 21 " --> pdb=" O SER W 17 " (cutoff:3.500A) Processing helix chain 'W' and resid 22 through 27 removed outlier: 4.110A pdb=" N PHE W 27 " --> pdb=" O PHE W 23 " (cutoff:3.500A) Processing helix chain 'W' and resid 28 through 33 removed outlier: 4.461A pdb=" N VAL W 32 " --> pdb=" O ASP W 28 " (cutoff:3.500A) removed outlier: 3.892A pdb=" N GLN W 33 " --> pdb=" O CYS W 29 " (cutoff:3.500A) No H-bonds generated for 'chain 'W' and resid 28 through 33' Processing helix chain 'W' and resid 36 through 41 removed outlier: 3.555A pdb=" N LEU W 40 " --> pdb=" O PRO W 36 " (cutoff:3.500A) removed outlier: 4.398A pdb=" N SER W 41 " --> pdb=" O LYS W 37 " (cutoff:3.500A) No H-bonds generated for 'chain 'W' and resid 36 through 41' Processing helix chain 'W' and resid 42 through 50 Processing helix chain 'W' and resid 53 through 69 removed outlier: 3.875A pdb=" N SER W 67 " --> pdb=" O TRP W 63 " (cutoff:3.500A) removed outlier: 4.351A pdb=" N LYS W 68 " --> pdb=" O THR W 64 " (cutoff:3.500A) removed outlier: 5.496A pdb=" N GLN W 69 " --> pdb=" O LEU W 65 " (cutoff:3.500A) Processing helix chain 'W' and resid 70 through 79 removed outlier: 3.614A pdb=" N PHE W 76 " --> pdb=" O MET W 72 " (cutoff:3.500A) Processing helix chain 'W' and resid 85 through 98 removed outlier: 3.610A pdb=" N MET W 89 " --> pdb=" O TYR W 85 " (cutoff:3.500A) Proline residue: W 91 - end of helix removed outlier: 3.506A pdb=" N ARG W 97 " --> pdb=" O LYS W 93 " (cutoff:3.500A) Processing helix chain 'W' and resid 100 through 118 removed outlier: 3.929A pdb=" N GLN W 109 " --> pdb=" O MET W 105 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N ASP W 111 " --> pdb=" O ILE W 107 " (cutoff:3.500A) Processing helix chain 'W' and resid 128 through 141 removed outlier: 3.648A pdb=" N GLU W 140 " --> pdb=" O GLN W 136 " (cutoff:3.500A) Processing helix chain 'W' and resid 156 through 168 removed outlier: 5.460A pdb=" N TYR W 168 " --> pdb=" O VAL W 164 " (cutoff:3.500A) Processing helix chain 'W' and resid 169 through 175 removed outlier: 3.892A pdb=" N LYS W 173 " --> pdb=" O LYS W 169 " (cutoff:3.500A) removed outlier: 4.420A pdb=" N MET W 174 " --> pdb=" O VAL W 170 " (cutoff:3.500A) Processing helix chain 'W' and resid 188 through 204 removed outlier: 3.674A pdb=" N VAL W 192 " --> pdb=" O SER W 188 " (cutoff:3.500A) removed outlier: 3.925A pdb=" N LEU W 193 " --> pdb=" O PRO W 189 " (cutoff:3.500A) Processing helix chain 'W' and resid 216 through 235 removed outlier: 3.629A pdb=" N ILE W 221 " --> pdb=" O ILE W 217 " (cutoff:3.500A) removed outlier: 3.767A pdb=" N LYS W 233 " --> pdb=" O ARG W 229 " (cutoff:3.500A) removed outlier: 4.301A pdb=" N SER W 234 " --> pdb=" O ARG W 230 " (cutoff:3.500A) removed outlier: 5.312A pdb=" N LYS W 235 " --> pdb=" O LEU W 231 " (cutoff:3.500A) Processing helix chain 'W' and resid 249 through 257 removed outlier: 4.511A pdb=" N TRP W 253 " --> pdb=" O ASN W 249 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N ASN W 254 " --> pdb=" O ALA W 250 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N ALA W 255 " --> pdb=" O LYS W 251 " (cutoff:3.500A) Processing helix chain 'W' and resid 268 through 276 removed outlier: 3.531A pdb=" N THR W 272 " --> pdb=" O PHE W 268 " (cutoff:3.500A) removed outlier: 5.868A pdb=" N SER W 276 " --> pdb=" O THR W 272 " (cutoff:3.500A) Processing helix chain 'W' and resid 293 through 306 removed outlier: 4.893A pdb=" N LYS W 298 " --> pdb=" O PRO W 294 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N LYS W 303 " --> pdb=" O SER W 299 " (cutoff:3.500A) removed outlier: 4.056A pdb=" N TYR W 304 " --> pdb=" O LEU W 300 " (cutoff:3.500A) Processing helix chain 'W' and resid 307 through 315 removed outlier: 4.369A pdb=" N ASP W 311 " --> pdb=" O CYS W 307 " (cutoff:3.500A) removed outlier: 4.520A pdb=" N LEU W 312 " --> pdb=" O ARG W 308 " (cutoff:3.500A) Proline residue: W 313 - end of helix No H-bonds generated for 'chain 'W' and resid 307 through 315' Processing helix chain 'W' and resid 320 through 333 Processing helix chain 'W' and resid 337 through 343 removed outlier: 4.050A pdb=" N LYS W 342 " --> pdb=" O TRP W 338 " (cutoff:3.500A) Processing helix chain 'W' and resid 345 through 361 removed outlier: 4.513A pdb=" N THR W 350 " --> pdb=" O CYS W 346 " (cutoff:3.500A) removed outlier: 5.142A pdb=" N THR W 351 " --> pdb=" O ASP W 347 " (cutoff:3.500A) removed outlier: 4.714A pdb=" N SER W 356 " --> pdb=" O ILE W 352 " (cutoff:3.500A) removed outlier: 5.763A pdb=" N LEU W 357 " --> pdb=" O ILE W 353 " (cutoff:3.500A) removed outlier: 4.159A pdb=" N ASN W 358 " --> pdb=" O GLU W 354 " (cutoff:3.500A) removed outlier: 4.844A pdb=" N VAL W 359 " --> pdb=" O SER W 355 " (cutoff:3.500A) removed outlier: 4.355A pdb=" N LEU W 360 " --> pdb=" O SER W 356 " (cutoff:3.500A) removed outlier: 5.353A pdb=" N GLU W 361 " --> pdb=" O LEU W 357 " (cutoff:3.500A) Processing helix chain 'W' and resid 364 through 376 removed outlier: 3.758A pdb=" N MET W 368 " --> pdb=" O GLU W 364 " (cutoff:3.500A) removed outlier: 3.866A pdb=" N LEU W 372 " --> pdb=" O MET W 368 " (cutoff:3.500A) removed outlier: 4.331A pdb=" N SER W 373 " --> pdb=" O PHE W 369 " (cutoff:3.500A) removed outlier: 5.131A pdb=" N VAL W 374 " --> pdb=" O ASP W 370 " (cutoff:3.500A) removed outlier: 4.803A pdb=" N PHE W 375 " --> pdb=" O ARG W 371 " (cutoff:3.500A) Proline residue: W 376 - end of helix Processing helix chain 'W' and resid 382 through 389 removed outlier: 3.955A pdb=" N LEU W 388 " --> pdb=" O ILE W 384 " (cutoff:3.500A) removed outlier: 3.851A pdb=" N ILE W 389 " --> pdb=" O LEU W 385 " (cutoff:3.500A) Processing helix chain 'W' and resid 396 through 409 Processing helix chain 'W' and resid 429 through 435 removed outlier: 3.606A pdb=" N LEU W 433 " --> pdb=" O LEU W 429 " (cutoff:3.500A) removed outlier: 3.752A pdb=" N GLU W 434 " --> pdb=" O LYS W 430 " (cutoff:3.500A) removed outlier: 4.297A pdb=" N ASN W 435 " --> pdb=" O VAL W 431 " (cutoff:3.500A) No H-bonds generated for 'chain 'W' and resid 429 through 435' Processing helix chain 'W' and resid 437 through 454 removed outlier: 5.440A pdb=" N ARG W 441 " --> pdb=" O TYR W 437 " (cutoff:3.500A) Proline residue: W 450 - end of helix removed outlier: 4.702A pdb=" N ASP W 454 " --> pdb=" O PRO W 450 " (cutoff:3.500A) Processing helix chain 'W' and resid 464 through 479 removed outlier: 4.875A pdb=" N TYR W 468 " --> pdb=" O ASP W 464 " (cutoff:3.500A) removed outlier: 4.793A pdb=" N GLY W 472 " --> pdb=" O TYR W 468 " (cutoff:3.500A) removed outlier: 4.244A pdb=" N HIS W 473 " --> pdb=" O SER W 469 " (cutoff:3.500A) Processing helix chain 'W' and resid 480 through 487 Processing helix chain 'W' and resid 491 through 503 removed outlier: 4.300A pdb=" N ARG W 495 " --> pdb=" O PHE W 491 " (cutoff:3.500A) removed outlier: 3.724A pdb=" N HIS W 503 " --> pdb=" O GLN W 499 " (cutoff:3.500A) Processing helix chain 'W' and resid 516 through 527 removed outlier: 3.718A pdb=" N GLN W 520 " --> pdb=" O ASN W 516 " (cutoff:3.500A) Proline residue: W 526 - end of helix Processing helix chain 'W' and resid 532 through 549 removed outlier: 3.512A pdb=" N PHE W 545 " --> pdb=" O ALA W 541 " (cutoff:3.500A) Proline residue: W 547 - end of helix Processing helix chain 'W' and resid 558 through 567 removed outlier: 4.218A pdb=" N LEU W 562 " --> pdb=" O TYR W 558 " (cutoff:3.500A) removed outlier: 4.057A pdb=" N MET W 567 " --> pdb=" O ARG W 563 " (cutoff:3.500A) Processing helix chain 'W' and resid 571 through 583 removed outlier: 3.631A pdb=" N GLU W 575 " --> pdb=" O GLU W 571 " (cutoff:3.500A) Processing helix chain 'W' and resid 119 through 124 removed outlier: 4.159A pdb=" N ASN W 124 " --> pdb=" O VAL W 119 " (cutoff:3.500A) No H-bonds generated for 'chain 'W' and resid 119 through 124' Processing helix chain 'W' and resid 423 through 428 removed outlier: 4.898A pdb=" N GLU W 428 " --> pdb=" O PRO W 423 " (cutoff:3.500A) No H-bonds generated for 'chain 'W' and resid 423 through 428' Processing helix chain 'Y' and resid 11 through 21 removed outlier: 3.657A pdb=" N ILE Y 15 " --> pdb=" O GLN Y 11 " (cutoff:3.500A) removed outlier: 5.221A pdb=" N SER Y 17 " --> pdb=" O LYS Y 13 " (cutoff:3.500A) removed outlier: 4.088A pdb=" N VAL Y 18 " --> pdb=" O ASP Y 14 " (cutoff:3.500A) removed outlier: 4.446A pdb=" N PHE Y 19 " --> pdb=" O ILE Y 15 " (cutoff:3.500A) removed outlier: 4.185A pdb=" N GLU Y 20 " --> pdb=" O LEU Y 16 " (cutoff:3.500A) removed outlier: 5.694A pdb=" N ASP Y 21 " --> pdb=" O SER Y 17 " (cutoff:3.500A) Processing helix chain 'Y' and resid 22 through 27 removed outlier: 4.110A pdb=" N PHE Y 27 " --> pdb=" O PHE Y 23 " (cutoff:3.500A) Processing helix chain 'Y' and resid 28 through 33 removed outlier: 4.461A pdb=" N VAL Y 32 " --> pdb=" O ASP Y 28 " (cutoff:3.500A) removed outlier: 3.892A pdb=" N GLN Y 33 " --> pdb=" O CYS Y 29 " (cutoff:3.500A) No H-bonds generated for 'chain 'Y' and resid 28 through 33' Processing helix chain 'Y' and resid 36 through 41 removed outlier: 3.554A pdb=" N LEU Y 40 " --> pdb=" O PRO Y 36 " (cutoff:3.500A) removed outlier: 4.398A pdb=" N SER Y 41 " --> pdb=" O LYS Y 37 " (cutoff:3.500A) No H-bonds generated for 'chain 'Y' and resid 36 through 41' Processing helix chain 'Y' and resid 42 through 50 Processing helix chain 'Y' and resid 53 through 69 removed outlier: 3.875A pdb=" N SER Y 67 " --> pdb=" O TRP Y 63 " (cutoff:3.500A) removed outlier: 4.350A pdb=" N LYS Y 68 " --> pdb=" O THR Y 64 " (cutoff:3.500A) removed outlier: 5.496A pdb=" N GLN Y 69 " --> pdb=" O LEU Y 65 " (cutoff:3.500A) Processing helix chain 'Y' and resid 70 through 79 removed outlier: 3.614A pdb=" N PHE Y 76 " --> pdb=" O MET Y 72 " (cutoff:3.500A) Processing helix chain 'Y' and resid 85 through 98 removed outlier: 3.610A pdb=" N MET Y 89 " --> pdb=" O TYR Y 85 " (cutoff:3.500A) Proline residue: Y 91 - end of helix removed outlier: 3.507A pdb=" N ARG Y 97 " --> pdb=" O LYS Y 93 " (cutoff:3.500A) Processing helix chain 'Y' and resid 100 through 118 removed outlier: 3.929A pdb=" N GLN Y 109 " --> pdb=" O MET Y 105 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N ASP Y 111 " --> pdb=" O ILE Y 107 " (cutoff:3.500A) Processing helix chain 'Y' and resid 128 through 141 removed outlier: 3.648A pdb=" N GLU Y 140 " --> pdb=" O GLN Y 136 " (cutoff:3.500A) Processing helix chain 'Y' and resid 156 through 168 removed outlier: 5.459A pdb=" N TYR Y 168 " --> pdb=" O VAL Y 164 " (cutoff:3.500A) Processing helix chain 'Y' and resid 169 through 175 removed outlier: 3.892A pdb=" N LYS Y 173 " --> pdb=" O LYS Y 169 " (cutoff:3.500A) removed outlier: 4.421A pdb=" N MET Y 174 " --> pdb=" O VAL Y 170 " (cutoff:3.500A) Processing helix chain 'Y' and resid 188 through 204 removed outlier: 3.674A pdb=" N VAL Y 192 " --> pdb=" O SER Y 188 " (cutoff:3.500A) removed outlier: 3.925A pdb=" N LEU Y 193 " --> pdb=" O PRO Y 189 " (cutoff:3.500A) Processing helix chain 'Y' and resid 216 through 235 removed outlier: 3.629A pdb=" N ILE Y 221 " --> pdb=" O ILE Y 217 " (cutoff:3.500A) removed outlier: 3.767A pdb=" N LYS Y 233 " --> pdb=" O ARG Y 229 " (cutoff:3.500A) removed outlier: 4.301A pdb=" N SER Y 234 " --> pdb=" O ARG Y 230 " (cutoff:3.500A) removed outlier: 5.312A pdb=" N LYS Y 235 " --> pdb=" O LEU Y 231 " (cutoff:3.500A) Processing helix chain 'Y' and resid 249 through 257 removed outlier: 4.511A pdb=" N TRP Y 253 " --> pdb=" O ASN Y 249 " (cutoff:3.500A) removed outlier: 3.562A pdb=" N ASN Y 254 " --> pdb=" O ALA Y 250 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N ALA Y 255 " --> pdb=" O LYS Y 251 " (cutoff:3.500A) Processing helix chain 'Y' and resid 268 through 276 removed outlier: 3.530A pdb=" N THR Y 272 " --> pdb=" O PHE Y 268 " (cutoff:3.500A) removed outlier: 5.868A pdb=" N SER Y 276 " --> pdb=" O THR Y 272 " (cutoff:3.500A) Processing helix chain 'Y' and resid 293 through 306 removed outlier: 4.893A pdb=" N LYS Y 298 " --> pdb=" O PRO Y 294 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N LYS Y 303 " --> pdb=" O SER Y 299 " (cutoff:3.500A) removed outlier: 4.055A pdb=" N TYR Y 304 " --> pdb=" O LEU Y 300 " (cutoff:3.500A) Processing helix chain 'Y' and resid 307 through 315 removed outlier: 4.369A pdb=" N ASP Y 311 " --> pdb=" O CYS Y 307 " (cutoff:3.500A) removed outlier: 4.520A pdb=" N LEU Y 312 " --> pdb=" O ARG Y 308 " (cutoff:3.500A) Proline residue: Y 313 - end of helix No H-bonds generated for 'chain 'Y' and resid 307 through 315' Processing helix chain 'Y' and resid 320 through 333 Processing helix chain 'Y' and resid 337 through 343 removed outlier: 4.050A pdb=" N LYS Y 342 " --> pdb=" O TRP Y 338 " (cutoff:3.500A) Processing helix chain 'Y' and resid 345 through 361 removed outlier: 4.513A pdb=" N THR Y 350 " --> pdb=" O CYS Y 346 " (cutoff:3.500A) removed outlier: 5.142A pdb=" N THR Y 351 " --> pdb=" O ASP Y 347 " (cutoff:3.500A) removed outlier: 4.714A pdb=" N SER Y 356 " --> pdb=" O ILE Y 352 " (cutoff:3.500A) removed outlier: 5.763A pdb=" N LEU Y 357 " --> pdb=" O ILE Y 353 " (cutoff:3.500A) removed outlier: 4.160A pdb=" N ASN Y 358 " --> pdb=" O GLU Y 354 " (cutoff:3.500A) removed outlier: 4.844A pdb=" N VAL Y 359 " --> pdb=" O SER Y 355 " (cutoff:3.500A) removed outlier: 4.355A pdb=" N LEU Y 360 " --> pdb=" O SER Y 356 " (cutoff:3.500A) removed outlier: 5.353A pdb=" N GLU Y 361 " --> pdb=" O LEU Y 357 " (cutoff:3.500A) Processing helix chain 'Y' and resid 364 through 376 removed outlier: 3.758A pdb=" N MET Y 368 " --> pdb=" O GLU Y 364 " (cutoff:3.500A) removed outlier: 3.867A pdb=" N LEU Y 372 " --> pdb=" O MET Y 368 " (cutoff:3.500A) removed outlier: 4.331A pdb=" N SER Y 373 " --> pdb=" O PHE Y 369 " (cutoff:3.500A) removed outlier: 5.131A pdb=" N VAL Y 374 " --> pdb=" O ASP Y 370 " (cutoff:3.500A) removed outlier: 4.803A pdb=" N PHE Y 375 " --> pdb=" O ARG Y 371 " (cutoff:3.500A) Proline residue: Y 376 - end of helix Processing helix chain 'Y' and resid 382 through 389 removed outlier: 3.954A pdb=" N LEU Y 388 " --> pdb=" O ILE Y 384 " (cutoff:3.500A) removed outlier: 3.851A pdb=" N ILE Y 389 " --> pdb=" O LEU Y 385 " (cutoff:3.500A) Processing helix chain 'Y' and resid 396 through 409 Processing helix chain 'Y' and resid 429 through 435 removed outlier: 3.606A pdb=" N LEU Y 433 " --> pdb=" O LEU Y 429 " (cutoff:3.500A) removed outlier: 3.752A pdb=" N GLU Y 434 " --> pdb=" O LYS Y 430 " (cutoff:3.500A) removed outlier: 4.298A pdb=" N ASN Y 435 " --> pdb=" O VAL Y 431 " (cutoff:3.500A) No H-bonds generated for 'chain 'Y' and resid 429 through 435' Processing helix chain 'Y' and resid 437 through 454 removed outlier: 5.439A pdb=" N ARG Y 441 " --> pdb=" O TYR Y 437 " (cutoff:3.500A) Proline residue: Y 450 - end of helix removed outlier: 4.702A pdb=" N ASP Y 454 " --> pdb=" O PRO Y 450 " (cutoff:3.500A) Processing helix chain 'Y' and resid 464 through 479 removed outlier: 4.875A pdb=" N TYR Y 468 " --> pdb=" O ASP Y 464 " (cutoff:3.500A) removed outlier: 4.793A pdb=" N GLY Y 472 " --> pdb=" O TYR Y 468 " (cutoff:3.500A) removed outlier: 4.245A pdb=" N HIS Y 473 " --> pdb=" O SER Y 469 " (cutoff:3.500A) Processing helix chain 'Y' and resid 480 through 487 Processing helix chain 'Y' and resid 491 through 503 removed outlier: 4.300A pdb=" N ARG Y 495 " --> pdb=" O PHE Y 491 " (cutoff:3.500A) removed outlier: 3.724A pdb=" N HIS Y 503 " --> pdb=" O GLN Y 499 " (cutoff:3.500A) Processing helix chain 'Y' and resid 516 through 527 removed outlier: 3.718A pdb=" N GLN Y 520 " --> pdb=" O ASN Y 516 " (cutoff:3.500A) Proline residue: Y 526 - end of helix Processing helix chain 'Y' and resid 532 through 549 removed outlier: 3.512A pdb=" N PHE Y 545 " --> pdb=" O ALA Y 541 " (cutoff:3.500A) Proline residue: Y 547 - end of helix Processing helix chain 'Y' and resid 558 through 567 removed outlier: 4.218A pdb=" N LEU Y 562 " --> pdb=" O TYR Y 558 " (cutoff:3.500A) removed outlier: 4.057A pdb=" N MET Y 567 " --> pdb=" O ARG Y 563 " (cutoff:3.500A) Processing helix chain 'Y' and resid 571 through 583 removed outlier: 3.631A pdb=" N GLU Y 575 " --> pdb=" O GLU Y 571 " (cutoff:3.500A) Processing helix chain 'Y' and resid 119 through 124 removed outlier: 4.159A pdb=" N ASN Y 124 " --> pdb=" O VAL Y 119 " (cutoff:3.500A) No H-bonds generated for 'chain 'Y' and resid 119 through 124' Processing helix chain 'Y' and resid 423 through 428 removed outlier: 4.899A pdb=" N GLU Y 428 " --> pdb=" O PRO Y 423 " (cutoff:3.500A) No H-bonds generated for 'chain 'Y' and resid 423 through 428' Processing helix chain 'a' and resid 11 through 21 removed outlier: 3.657A pdb=" N ILE a 15 " --> pdb=" O GLN a 11 " (cutoff:3.500A) removed outlier: 5.221A pdb=" N SER a 17 " --> pdb=" O LYS a 13 " (cutoff:3.500A) removed outlier: 4.087A pdb=" N VAL a 18 " --> pdb=" O ASP a 14 " (cutoff:3.500A) removed outlier: 4.445A pdb=" N PHE a 19 " --> pdb=" O ILE a 15 " (cutoff:3.500A) removed outlier: 4.185A pdb=" N GLU a 20 " --> pdb=" O LEU a 16 " (cutoff:3.500A) removed outlier: 5.693A pdb=" N ASP a 21 " --> pdb=" O SER a 17 " (cutoff:3.500A) Processing helix chain 'a' and resid 22 through 27 removed outlier: 4.110A pdb=" N PHE a 27 " --> pdb=" O PHE a 23 " (cutoff:3.500A) Processing helix chain 'a' and resid 28 through 33 removed outlier: 4.461A pdb=" N VAL a 32 " --> pdb=" O ASP a 28 " (cutoff:3.500A) removed outlier: 3.892A pdb=" N GLN a 33 " --> pdb=" O CYS a 29 " (cutoff:3.500A) No H-bonds generated for 'chain 'a' and resid 28 through 33' Processing helix chain 'a' and resid 36 through 41 removed outlier: 3.555A pdb=" N LEU a 40 " --> pdb=" O PRO a 36 " (cutoff:3.500A) removed outlier: 4.398A pdb=" N SER a 41 " --> pdb=" O LYS a 37 " (cutoff:3.500A) No H-bonds generated for 'chain 'a' and resid 36 through 41' Processing helix chain 'a' and resid 42 through 50 Processing helix chain 'a' and resid 53 through 69 removed outlier: 3.875A pdb=" N SER a 67 " --> pdb=" O TRP a 63 " (cutoff:3.500A) removed outlier: 4.351A pdb=" N LYS a 68 " --> pdb=" O THR a 64 " (cutoff:3.500A) removed outlier: 5.496A pdb=" N GLN a 69 " --> pdb=" O LEU a 65 " (cutoff:3.500A) Processing helix chain 'a' and resid 70 through 79 removed outlier: 3.614A pdb=" N PHE a 76 " --> pdb=" O MET a 72 " (cutoff:3.500A) Processing helix chain 'a' and resid 85 through 98 removed outlier: 3.610A pdb=" N MET a 89 " --> pdb=" O TYR a 85 " (cutoff:3.500A) Proline residue: a 91 - end of helix removed outlier: 3.506A pdb=" N ARG a 97 " --> pdb=" O LYS a 93 " (cutoff:3.500A) Processing helix chain 'a' and resid 100 through 118 removed outlier: 3.929A pdb=" N GLN a 109 " --> pdb=" O MET a 105 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N ASP a 111 " --> pdb=" O ILE a 107 " (cutoff:3.500A) Processing helix chain 'a' and resid 128 through 141 removed outlier: 3.648A pdb=" N GLU a 140 " --> pdb=" O GLN a 136 " (cutoff:3.500A) Processing helix chain 'a' and resid 156 through 168 removed outlier: 5.460A pdb=" N TYR a 168 " --> pdb=" O VAL a 164 " (cutoff:3.500A) Processing helix chain 'a' and resid 169 through 175 removed outlier: 3.892A pdb=" N LYS a 173 " --> pdb=" O LYS a 169 " (cutoff:3.500A) removed outlier: 4.420A pdb=" N MET a 174 " --> pdb=" O VAL a 170 " (cutoff:3.500A) Processing helix chain 'a' and resid 188 through 204 removed outlier: 3.674A pdb=" N VAL a 192 " --> pdb=" O SER a 188 " (cutoff:3.500A) removed outlier: 3.925A pdb=" N LEU a 193 " --> pdb=" O PRO a 189 " (cutoff:3.500A) Processing helix chain 'a' and resid 216 through 235 removed outlier: 3.629A pdb=" N ILE a 221 " --> pdb=" O ILE a 217 " (cutoff:3.500A) removed outlier: 3.767A pdb=" N LYS a 233 " --> pdb=" O ARG a 229 " (cutoff:3.500A) removed outlier: 4.301A pdb=" N SER a 234 " --> pdb=" O ARG a 230 " (cutoff:3.500A) removed outlier: 5.312A pdb=" N LYS a 235 " --> pdb=" O LEU a 231 " (cutoff:3.500A) Processing helix chain 'a' and resid 249 through 257 removed outlier: 4.511A pdb=" N TRP a 253 " --> pdb=" O ASN a 249 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N ASN a 254 " --> pdb=" O ALA a 250 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N ALA a 255 " --> pdb=" O LYS a 251 " (cutoff:3.500A) Processing helix chain 'a' and resid 268 through 276 removed outlier: 3.531A pdb=" N THR a 272 " --> pdb=" O PHE a 268 " (cutoff:3.500A) removed outlier: 5.868A pdb=" N SER a 276 " --> pdb=" O THR a 272 " (cutoff:3.500A) Processing helix chain 'a' and resid 293 through 306 removed outlier: 4.893A pdb=" N LYS a 298 " --> pdb=" O PRO a 294 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N LYS a 303 " --> pdb=" O SER a 299 " (cutoff:3.500A) removed outlier: 4.056A pdb=" N TYR a 304 " --> pdb=" O LEU a 300 " (cutoff:3.500A) Processing helix chain 'a' and resid 307 through 315 removed outlier: 4.369A pdb=" N ASP a 311 " --> pdb=" O CYS a 307 " (cutoff:3.500A) removed outlier: 4.520A pdb=" N LEU a 312 " --> pdb=" O ARG a 308 " (cutoff:3.500A) Proline residue: a 313 - end of helix No H-bonds generated for 'chain 'a' and resid 307 through 315' Processing helix chain 'a' and resid 320 through 333 Processing helix chain 'a' and resid 337 through 343 removed outlier: 4.050A pdb=" N LYS a 342 " --> pdb=" O TRP a 338 " (cutoff:3.500A) Processing helix chain 'a' and resid 345 through 361 removed outlier: 4.513A pdb=" N THR a 350 " --> pdb=" O CYS a 346 " (cutoff:3.500A) removed outlier: 5.142A pdb=" N THR a 351 " --> pdb=" O ASP a 347 " (cutoff:3.500A) removed outlier: 4.714A pdb=" N SER a 356 " --> pdb=" O ILE a 352 " (cutoff:3.500A) removed outlier: 5.763A pdb=" N LEU a 357 " --> pdb=" O ILE a 353 " (cutoff:3.500A) removed outlier: 4.160A pdb=" N ASN a 358 " --> pdb=" O GLU a 354 " (cutoff:3.500A) removed outlier: 4.844A pdb=" N VAL a 359 " --> pdb=" O SER a 355 " (cutoff:3.500A) removed outlier: 4.355A pdb=" N LEU a 360 " --> pdb=" O SER a 356 " (cutoff:3.500A) removed outlier: 5.353A pdb=" N GLU a 361 " --> pdb=" O LEU a 357 " (cutoff:3.500A) Processing helix chain 'a' and resid 364 through 376 removed outlier: 3.758A pdb=" N MET a 368 " --> pdb=" O GLU a 364 " (cutoff:3.500A) removed outlier: 3.866A pdb=" N LEU a 372 " --> pdb=" O MET a 368 " (cutoff:3.500A) removed outlier: 4.331A pdb=" N SER a 373 " --> pdb=" O PHE a 369 " (cutoff:3.500A) removed outlier: 5.131A pdb=" N VAL a 374 " --> pdb=" O ASP a 370 " (cutoff:3.500A) removed outlier: 4.803A pdb=" N PHE a 375 " --> pdb=" O ARG a 371 " (cutoff:3.500A) Proline residue: a 376 - end of helix Processing helix chain 'a' and resid 382 through 389 removed outlier: 3.955A pdb=" N LEU a 388 " --> pdb=" O ILE a 384 " (cutoff:3.500A) removed outlier: 3.851A pdb=" N ILE a 389 " --> pdb=" O LEU a 385 " (cutoff:3.500A) Processing helix chain 'a' and resid 396 through 409 Processing helix chain 'a' and resid 429 through 435 removed outlier: 3.606A pdb=" N LEU a 433 " --> pdb=" O LEU a 429 " (cutoff:3.500A) removed outlier: 3.752A pdb=" N GLU a 434 " --> pdb=" O LYS a 430 " (cutoff:3.500A) removed outlier: 4.297A pdb=" N ASN a 435 " --> pdb=" O VAL a 431 " (cutoff:3.500A) No H-bonds generated for 'chain 'a' and resid 429 through 435' Processing helix chain 'a' and resid 437 through 454 removed outlier: 5.440A pdb=" N ARG a 441 " --> pdb=" O TYR a 437 " (cutoff:3.500A) Proline residue: a 450 - end of helix removed outlier: 4.702A pdb=" N ASP a 454 " --> pdb=" O PRO a 450 " (cutoff:3.500A) Processing helix chain 'a' and resid 464 through 479 removed outlier: 4.875A pdb=" N TYR a 468 " --> pdb=" O ASP a 464 " (cutoff:3.500A) removed outlier: 4.793A pdb=" N GLY a 472 " --> pdb=" O TYR a 468 " (cutoff:3.500A) removed outlier: 4.244A pdb=" N HIS a 473 " --> pdb=" O SER a 469 " (cutoff:3.500A) Processing helix chain 'a' and resid 480 through 487 Processing helix chain 'a' and resid 491 through 503 removed outlier: 4.300A pdb=" N ARG a 495 " --> pdb=" O PHE a 491 " (cutoff:3.500A) removed outlier: 3.724A pdb=" N HIS a 503 " --> pdb=" O GLN a 499 " (cutoff:3.500A) Processing helix chain 'a' and resid 516 through 527 removed outlier: 3.718A pdb=" N GLN a 520 " --> pdb=" O ASN a 516 " (cutoff:3.500A) Proline residue: a 526 - end of helix Processing helix chain 'a' and resid 532 through 549 removed outlier: 3.512A pdb=" N PHE a 545 " --> pdb=" O ALA a 541 " (cutoff:3.500A) Proline residue: a 547 - end of helix Processing helix chain 'a' and resid 558 through 567 removed outlier: 4.218A pdb=" N LEU a 562 " --> pdb=" O TYR a 558 " (cutoff:3.500A) removed outlier: 4.057A pdb=" N MET a 567 " --> pdb=" O ARG a 563 " (cutoff:3.500A) Processing helix chain 'a' and resid 571 through 583 removed outlier: 3.631A pdb=" N GLU a 575 " --> pdb=" O GLU a 571 " (cutoff:3.500A) Processing helix chain 'a' and resid 119 through 124 removed outlier: 4.159A pdb=" N ASN a 124 " --> pdb=" O VAL a 119 " (cutoff:3.500A) No H-bonds generated for 'chain 'a' and resid 119 through 124' Processing helix chain 'a' and resid 423 through 428 removed outlier: 4.898A pdb=" N GLU a 428 " --> pdb=" O PRO a 423 " (cutoff:3.500A) No H-bonds generated for 'chain 'a' and resid 423 through 428' Processing helix chain 'c' and resid 11 through 21 removed outlier: 3.657A pdb=" N ILE c 15 " --> pdb=" O GLN c 11 " (cutoff:3.500A) removed outlier: 5.221A pdb=" N SER c 17 " --> pdb=" O LYS c 13 " (cutoff:3.500A) removed outlier: 4.088A pdb=" N VAL c 18 " --> pdb=" O ASP c 14 " (cutoff:3.500A) removed outlier: 4.446A pdb=" N PHE c 19 " --> pdb=" O ILE c 15 " (cutoff:3.500A) removed outlier: 4.185A pdb=" N GLU c 20 " --> pdb=" O LEU c 16 " (cutoff:3.500A) removed outlier: 5.694A pdb=" N ASP c 21 " --> pdb=" O SER c 17 " (cutoff:3.500A) Processing helix chain 'c' and resid 22 through 27 removed outlier: 4.110A pdb=" N PHE c 27 " --> pdb=" O PHE c 23 " (cutoff:3.500A) Processing helix chain 'c' and resid 28 through 33 removed outlier: 4.461A pdb=" N VAL c 32 " --> pdb=" O ASP c 28 " (cutoff:3.500A) removed outlier: 3.892A pdb=" N GLN c 33 " --> pdb=" O CYS c 29 " (cutoff:3.500A) No H-bonds generated for 'chain 'c' and resid 28 through 33' Processing helix chain 'c' and resid 36 through 41 removed outlier: 3.554A pdb=" N LEU c 40 " --> pdb=" O PRO c 36 " (cutoff:3.500A) removed outlier: 4.398A pdb=" N SER c 41 " --> pdb=" O LYS c 37 " (cutoff:3.500A) No H-bonds generated for 'chain 'c' and resid 36 through 41' Processing helix chain 'c' and resid 42 through 50 Processing helix chain 'c' and resid 53 through 69 removed outlier: 3.875A pdb=" N SER c 67 " --> pdb=" O TRP c 63 " (cutoff:3.500A) removed outlier: 4.350A pdb=" N LYS c 68 " --> pdb=" O THR c 64 " (cutoff:3.500A) removed outlier: 5.496A pdb=" N GLN c 69 " --> pdb=" O LEU c 65 " (cutoff:3.500A) Processing helix chain 'c' and resid 70 through 79 removed outlier: 3.614A pdb=" N PHE c 76 " --> pdb=" O MET c 72 " (cutoff:3.500A) Processing helix chain 'c' and resid 85 through 98 removed outlier: 3.610A pdb=" N MET c 89 " --> pdb=" O TYR c 85 " (cutoff:3.500A) Proline residue: c 91 - end of helix removed outlier: 3.507A pdb=" N ARG c 97 " --> pdb=" O LYS c 93 " (cutoff:3.500A) Processing helix chain 'c' and resid 100 through 118 removed outlier: 3.929A pdb=" N GLN c 109 " --> pdb=" O MET c 105 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N ASP c 111 " --> pdb=" O ILE c 107 " (cutoff:3.500A) Processing helix chain 'c' and resid 128 through 141 removed outlier: 3.648A pdb=" N GLU c 140 " --> pdb=" O GLN c 136 " (cutoff:3.500A) Processing helix chain 'c' and resid 156 through 168 removed outlier: 5.459A pdb=" N TYR c 168 " --> pdb=" O VAL c 164 " (cutoff:3.500A) Processing helix chain 'c' and resid 169 through 175 removed outlier: 3.892A pdb=" N LYS c 173 " --> pdb=" O LYS c 169 " (cutoff:3.500A) removed outlier: 4.421A pdb=" N MET c 174 " --> pdb=" O VAL c 170 " (cutoff:3.500A) Processing helix chain 'c' and resid 188 through 204 removed outlier: 3.674A pdb=" N VAL c 192 " --> pdb=" O SER c 188 " (cutoff:3.500A) removed outlier: 3.925A pdb=" N LEU c 193 " --> pdb=" O PRO c 189 " (cutoff:3.500A) Processing helix chain 'c' and resid 216 through 235 removed outlier: 3.629A pdb=" N ILE c 221 " --> pdb=" O ILE c 217 " (cutoff:3.500A) removed outlier: 3.767A pdb=" N LYS c 233 " --> pdb=" O ARG c 229 " (cutoff:3.500A) removed outlier: 4.301A pdb=" N SER c 234 " --> pdb=" O ARG c 230 " (cutoff:3.500A) removed outlier: 5.312A pdb=" N LYS c 235 " --> pdb=" O LEU c 231 " (cutoff:3.500A) Processing helix chain 'c' and resid 249 through 257 removed outlier: 4.511A pdb=" N TRP c 253 " --> pdb=" O ASN c 249 " (cutoff:3.500A) removed outlier: 3.562A pdb=" N ASN c 254 " --> pdb=" O ALA c 250 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N ALA c 255 " --> pdb=" O LYS c 251 " (cutoff:3.500A) Processing helix chain 'c' and resid 268 through 276 removed outlier: 3.530A pdb=" N THR c 272 " --> pdb=" O PHE c 268 " (cutoff:3.500A) removed outlier: 5.868A pdb=" N SER c 276 " --> pdb=" O THR c 272 " (cutoff:3.500A) Processing helix chain 'c' and resid 293 through 306 removed outlier: 4.893A pdb=" N LYS c 298 " --> pdb=" O PRO c 294 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N LYS c 303 " --> pdb=" O SER c 299 " (cutoff:3.500A) removed outlier: 4.055A pdb=" N TYR c 304 " --> pdb=" O LEU c 300 " (cutoff:3.500A) Processing helix chain 'c' and resid 307 through 315 removed outlier: 4.369A pdb=" N ASP c 311 " --> pdb=" O CYS c 307 " (cutoff:3.500A) removed outlier: 4.520A pdb=" N LEU c 312 " --> pdb=" O ARG c 308 " (cutoff:3.500A) Proline residue: c 313 - end of helix No H-bonds generated for 'chain 'c' and resid 307 through 315' Processing helix chain 'c' and resid 320 through 333 Processing helix chain 'c' and resid 337 through 343 removed outlier: 4.050A pdb=" N LYS c 342 " --> pdb=" O TRP c 338 " (cutoff:3.500A) Processing helix chain 'c' and resid 345 through 361 removed outlier: 4.513A pdb=" N THR c 350 " --> pdb=" O CYS c 346 " (cutoff:3.500A) removed outlier: 5.142A pdb=" N THR c 351 " --> pdb=" O ASP c 347 " (cutoff:3.500A) removed outlier: 4.714A pdb=" N SER c 356 " --> pdb=" O ILE c 352 " (cutoff:3.500A) removed outlier: 5.763A pdb=" N LEU c 357 " --> pdb=" O ILE c 353 " (cutoff:3.500A) removed outlier: 4.160A pdb=" N ASN c 358 " --> pdb=" O GLU c 354 " (cutoff:3.500A) removed outlier: 4.844A pdb=" N VAL c 359 " --> pdb=" O SER c 355 " (cutoff:3.500A) removed outlier: 4.355A pdb=" N LEU c 360 " --> pdb=" O SER c 356 " (cutoff:3.500A) removed outlier: 5.353A pdb=" N GLU c 361 " --> pdb=" O LEU c 357 " (cutoff:3.500A) Processing helix chain 'c' and resid 364 through 376 removed outlier: 3.758A pdb=" N MET c 368 " --> pdb=" O GLU c 364 " (cutoff:3.500A) removed outlier: 3.867A pdb=" N LEU c 372 " --> pdb=" O MET c 368 " (cutoff:3.500A) removed outlier: 4.331A pdb=" N SER c 373 " --> pdb=" O PHE c 369 " (cutoff:3.500A) removed outlier: 5.131A pdb=" N VAL c 374 " --> pdb=" O ASP c 370 " (cutoff:3.500A) removed outlier: 4.803A pdb=" N PHE c 375 " --> pdb=" O ARG c 371 " (cutoff:3.500A) Proline residue: c 376 - end of helix Processing helix chain 'c' and resid 382 through 389 removed outlier: 3.954A pdb=" N LEU c 388 " --> pdb=" O ILE c 384 " (cutoff:3.500A) removed outlier: 3.851A pdb=" N ILE c 389 " --> pdb=" O LEU c 385 " (cutoff:3.500A) Processing helix chain 'c' and resid 396 through 409 Processing helix chain 'c' and resid 429 through 435 removed outlier: 3.606A pdb=" N LEU c 433 " --> pdb=" O LEU c 429 " (cutoff:3.500A) removed outlier: 3.752A pdb=" N GLU c 434 " --> pdb=" O LYS c 430 " (cutoff:3.500A) removed outlier: 4.298A pdb=" N ASN c 435 " --> pdb=" O VAL c 431 " (cutoff:3.500A) No H-bonds generated for 'chain 'c' and resid 429 through 435' Processing helix chain 'c' and resid 437 through 454 removed outlier: 5.439A pdb=" N ARG c 441 " --> pdb=" O TYR c 437 " (cutoff:3.500A) Proline residue: c 450 - end of helix removed outlier: 4.702A pdb=" N ASP c 454 " --> pdb=" O PRO c 450 " (cutoff:3.500A) Processing helix chain 'c' and resid 464 through 479 removed outlier: 4.875A pdb=" N TYR c 468 " --> pdb=" O ASP c 464 " (cutoff:3.500A) removed outlier: 4.793A pdb=" N GLY c 472 " --> pdb=" O TYR c 468 " (cutoff:3.500A) removed outlier: 4.245A pdb=" N HIS c 473 " --> pdb=" O SER c 469 " (cutoff:3.500A) Processing helix chain 'c' and resid 480 through 487 Processing helix chain 'c' and resid 491 through 503 removed outlier: 4.300A pdb=" N ARG c 495 " --> pdb=" O PHE c 491 " (cutoff:3.500A) removed outlier: 3.724A pdb=" N HIS c 503 " --> pdb=" O GLN c 499 " (cutoff:3.500A) Processing helix chain 'c' and resid 516 through 527 removed outlier: 3.718A pdb=" N GLN c 520 " --> pdb=" O ASN c 516 " (cutoff:3.500A) Proline residue: c 526 - end of helix Processing helix chain 'c' and resid 532 through 549 removed outlier: 3.512A pdb=" N PHE c 545 " --> pdb=" O ALA c 541 " (cutoff:3.500A) Proline residue: c 547 - end of helix Processing helix chain 'c' and resid 558 through 567 removed outlier: 4.218A pdb=" N LEU c 562 " --> pdb=" O TYR c 558 " (cutoff:3.500A) removed outlier: 4.057A pdb=" N MET c 567 " --> pdb=" O ARG c 563 " (cutoff:3.500A) Processing helix chain 'c' and resid 571 through 583 removed outlier: 3.631A pdb=" N GLU c 575 " --> pdb=" O GLU c 571 " (cutoff:3.500A) Processing helix chain 'c' and resid 119 through 124 removed outlier: 4.159A pdb=" N ASN c 124 " --> pdb=" O VAL c 119 " (cutoff:3.500A) No H-bonds generated for 'chain 'c' and resid 119 through 124' Processing helix chain 'c' and resid 423 through 428 removed outlier: 4.899A pdb=" N GLU c 428 " --> pdb=" O PRO c 423 " (cutoff:3.500A) No H-bonds generated for 'chain 'c' and resid 423 through 428' Processing helix chain 'e' and resid 11 through 21 removed outlier: 3.657A pdb=" N ILE e 15 " --> pdb=" O GLN e 11 " (cutoff:3.500A) removed outlier: 5.221A pdb=" N SER e 17 " --> pdb=" O LYS e 13 " (cutoff:3.500A) removed outlier: 4.087A pdb=" N VAL e 18 " --> pdb=" O ASP e 14 " (cutoff:3.500A) removed outlier: 4.445A pdb=" N PHE e 19 " --> pdb=" O ILE e 15 " (cutoff:3.500A) removed outlier: 4.185A pdb=" N GLU e 20 " --> pdb=" O LEU e 16 " (cutoff:3.500A) removed outlier: 5.693A pdb=" N ASP e 21 " --> pdb=" O SER e 17 " (cutoff:3.500A) Processing helix chain 'e' and resid 22 through 27 removed outlier: 4.110A pdb=" N PHE e 27 " --> pdb=" O PHE e 23 " (cutoff:3.500A) Processing helix chain 'e' and resid 28 through 33 removed outlier: 4.461A pdb=" N VAL e 32 " --> pdb=" O ASP e 28 " (cutoff:3.500A) removed outlier: 3.892A pdb=" N GLN e 33 " --> pdb=" O CYS e 29 " (cutoff:3.500A) No H-bonds generated for 'chain 'e' and resid 28 through 33' Processing helix chain 'e' and resid 36 through 41 removed outlier: 3.555A pdb=" N LEU e 40 " --> pdb=" O PRO e 36 " (cutoff:3.500A) removed outlier: 4.398A pdb=" N SER e 41 " --> pdb=" O LYS e 37 " (cutoff:3.500A) No H-bonds generated for 'chain 'e' and resid 36 through 41' Processing helix chain 'e' and resid 42 through 50 Processing helix chain 'e' and resid 53 through 69 removed outlier: 3.875A pdb=" N SER e 67 " --> pdb=" O TRP e 63 " (cutoff:3.500A) removed outlier: 4.351A pdb=" N LYS e 68 " --> pdb=" O THR e 64 " (cutoff:3.500A) removed outlier: 5.496A pdb=" N GLN e 69 " --> pdb=" O LEU e 65 " (cutoff:3.500A) Processing helix chain 'e' and resid 70 through 79 removed outlier: 3.614A pdb=" N PHE e 76 " --> pdb=" O MET e 72 " (cutoff:3.500A) Processing helix chain 'e' and resid 85 through 98 removed outlier: 3.610A pdb=" N MET e 89 " --> pdb=" O TYR e 85 " (cutoff:3.500A) Proline residue: e 91 - end of helix removed outlier: 3.506A pdb=" N ARG e 97 " --> pdb=" O LYS e 93 " (cutoff:3.500A) Processing helix chain 'e' and resid 100 through 118 removed outlier: 3.929A pdb=" N GLN e 109 " --> pdb=" O MET e 105 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N ASP e 111 " --> pdb=" O ILE e 107 " (cutoff:3.500A) Processing helix chain 'e' and resid 128 through 141 removed outlier: 3.648A pdb=" N GLU e 140 " --> pdb=" O GLN e 136 " (cutoff:3.500A) Processing helix chain 'e' and resid 156 through 168 removed outlier: 5.460A pdb=" N TYR e 168 " --> pdb=" O VAL e 164 " (cutoff:3.500A) Processing helix chain 'e' and resid 169 through 175 removed outlier: 3.892A pdb=" N LYS e 173 " --> pdb=" O LYS e 169 " (cutoff:3.500A) removed outlier: 4.420A pdb=" N MET e 174 " --> pdb=" O VAL e 170 " (cutoff:3.500A) Processing helix chain 'e' and resid 188 through 204 removed outlier: 3.674A pdb=" N VAL e 192 " --> pdb=" O SER e 188 " (cutoff:3.500A) removed outlier: 3.925A pdb=" N LEU e 193 " --> pdb=" O PRO e 189 " (cutoff:3.500A) Processing helix chain 'e' and resid 216 through 235 removed outlier: 3.629A pdb=" N ILE e 221 " --> pdb=" O ILE e 217 " (cutoff:3.500A) removed outlier: 3.767A pdb=" N LYS e 233 " --> pdb=" O ARG e 229 " (cutoff:3.500A) removed outlier: 4.301A pdb=" N SER e 234 " --> pdb=" O ARG e 230 " (cutoff:3.500A) removed outlier: 5.312A pdb=" N LYS e 235 " --> pdb=" O LEU e 231 " (cutoff:3.500A) Processing helix chain 'e' and resid 249 through 257 removed outlier: 4.511A pdb=" N TRP e 253 " --> pdb=" O ASN e 249 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N ASN e 254 " --> pdb=" O ALA e 250 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N ALA e 255 " --> pdb=" O LYS e 251 " (cutoff:3.500A) Processing helix chain 'e' and resid 268 through 276 removed outlier: 3.531A pdb=" N THR e 272 " --> pdb=" O PHE e 268 " (cutoff:3.500A) removed outlier: 5.868A pdb=" N SER e 276 " --> pdb=" O THR e 272 " (cutoff:3.500A) Processing helix chain 'e' and resid 293 through 306 removed outlier: 4.893A pdb=" N LYS e 298 " --> pdb=" O PRO e 294 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N LYS e 303 " --> pdb=" O SER e 299 " (cutoff:3.500A) removed outlier: 4.056A pdb=" N TYR e 304 " --> pdb=" O LEU e 300 " (cutoff:3.500A) Processing helix chain 'e' and resid 307 through 315 removed outlier: 4.369A pdb=" N ASP e 311 " --> pdb=" O CYS e 307 " (cutoff:3.500A) removed outlier: 4.520A pdb=" N LEU e 312 " --> pdb=" O ARG e 308 " (cutoff:3.500A) Proline residue: e 313 - end of helix No H-bonds generated for 'chain 'e' and resid 307 through 315' Processing helix chain 'e' and resid 320 through 333 Processing helix chain 'e' and resid 337 through 343 removed outlier: 4.050A pdb=" N LYS e 342 " --> pdb=" O TRP e 338 " (cutoff:3.500A) Processing helix chain 'e' and resid 345 through 361 removed outlier: 4.513A pdb=" N THR e 350 " --> pdb=" O CYS e 346 " (cutoff:3.500A) removed outlier: 5.142A pdb=" N THR e 351 " --> pdb=" O ASP e 347 " (cutoff:3.500A) removed outlier: 4.714A pdb=" N SER e 356 " --> pdb=" O ILE e 352 " (cutoff:3.500A) removed outlier: 5.763A pdb=" N LEU e 357 " --> pdb=" O ILE e 353 " (cutoff:3.500A) removed outlier: 4.160A pdb=" N ASN e 358 " --> pdb=" O GLU e 354 " (cutoff:3.500A) removed outlier: 4.844A pdb=" N VAL e 359 " --> pdb=" O SER e 355 " (cutoff:3.500A) removed outlier: 4.355A pdb=" N LEU e 360 " --> pdb=" O SER e 356 " (cutoff:3.500A) removed outlier: 5.353A pdb=" N GLU e 361 " --> pdb=" O LEU e 357 " (cutoff:3.500A) Processing helix chain 'e' and resid 364 through 376 removed outlier: 3.758A pdb=" N MET e 368 " --> pdb=" O GLU e 364 " (cutoff:3.500A) removed outlier: 3.866A pdb=" N LEU e 372 " --> pdb=" O MET e 368 " (cutoff:3.500A) removed outlier: 4.331A pdb=" N SER e 373 " --> pdb=" O PHE e 369 " (cutoff:3.500A) removed outlier: 5.131A pdb=" N VAL e 374 " --> pdb=" O ASP e 370 " (cutoff:3.500A) removed outlier: 4.803A pdb=" N PHE e 375 " --> pdb=" O ARG e 371 " (cutoff:3.500A) Proline residue: e 376 - end of helix Processing helix chain 'e' and resid 382 through 389 removed outlier: 3.955A pdb=" N LEU e 388 " --> pdb=" O ILE e 384 " (cutoff:3.500A) removed outlier: 3.851A pdb=" N ILE e 389 " --> pdb=" O LEU e 385 " (cutoff:3.500A) Processing helix chain 'e' and resid 396 through 409 Processing helix chain 'e' and resid 429 through 435 removed outlier: 3.606A pdb=" N LEU e 433 " --> pdb=" O LEU e 429 " (cutoff:3.500A) removed outlier: 3.752A pdb=" N GLU e 434 " --> pdb=" O LYS e 430 " (cutoff:3.500A) removed outlier: 4.297A pdb=" N ASN e 435 " --> pdb=" O VAL e 431 " (cutoff:3.500A) No H-bonds generated for 'chain 'e' and resid 429 through 435' Processing helix chain 'e' and resid 437 through 454 removed outlier: 5.440A pdb=" N ARG e 441 " --> pdb=" O TYR e 437 " (cutoff:3.500A) Proline residue: e 450 - end of helix removed outlier: 4.702A pdb=" N ASP e 454 " --> pdb=" O PRO e 450 " (cutoff:3.500A) Processing helix chain 'e' and resid 464 through 479 removed outlier: 4.875A pdb=" N TYR e 468 " --> pdb=" O ASP e 464 " (cutoff:3.500A) removed outlier: 4.793A pdb=" N GLY e 472 " --> pdb=" O TYR e 468 " (cutoff:3.500A) removed outlier: 4.244A pdb=" N HIS e 473 " --> pdb=" O SER e 469 " (cutoff:3.500A) Processing helix chain 'e' and resid 480 through 487 Processing helix chain 'e' and resid 491 through 503 removed outlier: 4.300A pdb=" N ARG e 495 " --> pdb=" O PHE e 491 " (cutoff:3.500A) removed outlier: 3.724A pdb=" N HIS e 503 " --> pdb=" O GLN e 499 " (cutoff:3.500A) Processing helix chain 'e' and resid 516 through 527 removed outlier: 3.718A pdb=" N GLN e 520 " --> pdb=" O ASN e 516 " (cutoff:3.500A) Proline residue: e 526 - end of helix Processing helix chain 'e' and resid 532 through 549 removed outlier: 3.512A pdb=" N PHE e 545 " --> pdb=" O ALA e 541 " (cutoff:3.500A) Proline residue: e 547 - end of helix Processing helix chain 'e' and resid 558 through 567 removed outlier: 4.218A pdb=" N LEU e 562 " --> pdb=" O TYR e 558 " (cutoff:3.500A) removed outlier: 4.057A pdb=" N MET e 567 " --> pdb=" O ARG e 563 " (cutoff:3.500A) Processing helix chain 'e' and resid 571 through 583 removed outlier: 3.631A pdb=" N GLU e 575 " --> pdb=" O GLU e 571 " (cutoff:3.500A) Processing helix chain 'e' and resid 119 through 124 removed outlier: 4.159A pdb=" N ASN e 124 " --> pdb=" O VAL e 119 " (cutoff:3.500A) No H-bonds generated for 'chain 'e' and resid 119 through 124' Processing helix chain 'e' and resid 423 through 428 removed outlier: 4.898A pdb=" N GLU e 428 " --> pdb=" O PRO e 423 " (cutoff:3.500A) No H-bonds generated for 'chain 'e' and resid 423 through 428' Processing helix chain 'B' and resid 11 through 22 removed outlier: 3.691A pdb=" N ARG B 15 " --> pdb=" O PRO B 11 " (cutoff:3.500A) removed outlier: 3.878A pdb=" N HIS B 17 " --> pdb=" O ARG B 13 " (cutoff:3.500A) Processing helix chain 'B' and resid 23 through 29 removed outlier: 3.964A pdb=" N THR B 29 " --> pdb=" O LEU B 25 " (cutoff:3.500A) Processing helix chain 'B' and resid 30 through 42 removed outlier: 4.131A pdb=" N GLU B 37 " --> pdb=" O ARG B 33 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N GLN B 40 " --> pdb=" O MET B 36 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N GLY B 42 " --> pdb=" O CYS B 38 " (cutoff:3.500A) Processing helix chain 'B' and resid 45 through 55 removed outlier: 3.636A pdb=" N ARG B 50 " --> pdb=" O VAL B 46 " (cutoff:3.500A) removed outlier: 4.368A pdb=" N LEU B 55 " --> pdb=" O ASN B 51 " (cutoff:3.500A) Processing helix chain 'B' and resid 58 through 63 removed outlier: 4.523A pdb=" N MET B 62 " --> pdb=" O LYS B 58 " (cutoff:3.500A) removed outlier: 5.023A pdb=" N ASP B 63 " --> pdb=" O PRO B 59 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 58 through 63' Processing helix chain 'B' and resid 64 through 83 removed outlier: 4.037A pdb=" N ARG B 68 " --> pdb=" O GLU B 64 " (cutoff:3.500A) removed outlier: 4.094A pdb=" N VAL B 69 " --> pdb=" O LYS B 65 " (cutoff:3.500A) removed outlier: 3.607A pdb=" N GLU B 70 " --> pdb=" O ASP B 66 " (cutoff:3.500A) removed outlier: 3.738A pdb=" N LEU B 76 " --> pdb=" O HIS B 72 " (cutoff:3.500A) removed outlier: 3.923A pdb=" N LEU B 77 " --> pdb=" O ARG B 73 " (cutoff:3.500A) removed outlier: 5.317A pdb=" N GLY B 83 " --> pdb=" O ILE B 79 " (cutoff:3.500A) Processing helix chain 'B' and resid 85 through 98 removed outlier: 3.697A pdb=" N ASN B 92 " --> pdb=" O ASN B 88 " (cutoff:3.500A) Processing helix chain 'B' and resid 99 through 108 removed outlier: 4.139A pdb=" N LEU B 105 " --> pdb=" O ASP B 101 " (cutoff:3.500A) Processing helix chain 'D' and resid 11 through 22 removed outlier: 3.691A pdb=" N ARG D 15 " --> pdb=" O PRO D 11 " (cutoff:3.500A) removed outlier: 3.877A pdb=" N HIS D 17 " --> pdb=" O ARG D 13 " (cutoff:3.500A) Processing helix chain 'D' and resid 23 through 29 removed outlier: 3.964A pdb=" N THR D 29 " --> pdb=" O LEU D 25 " (cutoff:3.500A) Processing helix chain 'D' and resid 30 through 42 removed outlier: 4.131A pdb=" N GLU D 37 " --> pdb=" O ARG D 33 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N GLN D 40 " --> pdb=" O MET D 36 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N GLY D 42 " --> pdb=" O CYS D 38 " (cutoff:3.500A) Processing helix chain 'D' and resid 45 through 55 removed outlier: 3.637A pdb=" N ARG D 50 " --> pdb=" O VAL D 46 " (cutoff:3.500A) removed outlier: 4.368A pdb=" N LEU D 55 " --> pdb=" O ASN D 51 " (cutoff:3.500A) Processing helix chain 'D' and resid 58 through 63 removed outlier: 4.523A pdb=" N MET D 62 " --> pdb=" O LYS D 58 " (cutoff:3.500A) removed outlier: 5.023A pdb=" N ASP D 63 " --> pdb=" O PRO D 59 " (cutoff:3.500A) No H-bonds generated for 'chain 'D' and resid 58 through 63' Processing helix chain 'D' and resid 64 through 83 removed outlier: 4.038A pdb=" N ARG D 68 " --> pdb=" O GLU D 64 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N VAL D 69 " --> pdb=" O LYS D 65 " (cutoff:3.500A) removed outlier: 3.607A pdb=" N GLU D 70 " --> pdb=" O ASP D 66 " (cutoff:3.500A) removed outlier: 3.738A pdb=" N LEU D 76 " --> pdb=" O HIS D 72 " (cutoff:3.500A) removed outlier: 3.923A pdb=" N LEU D 77 " --> pdb=" O ARG D 73 " (cutoff:3.500A) removed outlier: 5.317A pdb=" N GLY D 83 " --> pdb=" O ILE D 79 " (cutoff:3.500A) Processing helix chain 'D' and resid 85 through 98 removed outlier: 3.696A pdb=" N ASN D 92 " --> pdb=" O ASN D 88 " (cutoff:3.500A) Processing helix chain 'D' and resid 99 through 108 removed outlier: 4.139A pdb=" N LEU D 105 " --> pdb=" O ASP D 101 " (cutoff:3.500A) Processing helix chain 'F' and resid 11 through 22 removed outlier: 3.691A pdb=" N ARG F 15 " --> pdb=" O PRO F 11 " (cutoff:3.500A) removed outlier: 3.878A pdb=" N HIS F 17 " --> pdb=" O ARG F 13 " (cutoff:3.500A) Processing helix chain 'F' and resid 23 through 29 removed outlier: 3.964A pdb=" N THR F 29 " --> pdb=" O LEU F 25 " (cutoff:3.500A) Processing helix chain 'F' and resid 30 through 42 removed outlier: 4.131A pdb=" N GLU F 37 " --> pdb=" O ARG F 33 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N GLN F 40 " --> pdb=" O MET F 36 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N GLY F 42 " --> pdb=" O CYS F 38 " (cutoff:3.500A) Processing helix chain 'F' and resid 45 through 55 removed outlier: 3.636A pdb=" N ARG F 50 " --> pdb=" O VAL F 46 " (cutoff:3.500A) removed outlier: 4.368A pdb=" N LEU F 55 " --> pdb=" O ASN F 51 " (cutoff:3.500A) Processing helix chain 'F' and resid 58 through 63 removed outlier: 4.523A pdb=" N MET F 62 " --> pdb=" O LYS F 58 " (cutoff:3.500A) removed outlier: 5.023A pdb=" N ASP F 63 " --> pdb=" O PRO F 59 " (cutoff:3.500A) No H-bonds generated for 'chain 'F' and resid 58 through 63' Processing helix chain 'F' and resid 64 through 83 removed outlier: 4.037A pdb=" N ARG F 68 " --> pdb=" O GLU F 64 " (cutoff:3.500A) removed outlier: 4.094A pdb=" N VAL F 69 " --> pdb=" O LYS F 65 " (cutoff:3.500A) removed outlier: 3.607A pdb=" N GLU F 70 " --> pdb=" O ASP F 66 " (cutoff:3.500A) removed outlier: 3.738A pdb=" N LEU F 76 " --> pdb=" O HIS F 72 " (cutoff:3.500A) removed outlier: 3.923A pdb=" N LEU F 77 " --> pdb=" O ARG F 73 " (cutoff:3.500A) removed outlier: 5.317A pdb=" N GLY F 83 " --> pdb=" O ILE F 79 " (cutoff:3.500A) Processing helix chain 'F' and resid 85 through 98 removed outlier: 3.697A pdb=" N ASN F 92 " --> pdb=" O ASN F 88 " (cutoff:3.500A) Processing helix chain 'F' and resid 99 through 108 removed outlier: 4.139A pdb=" N LEU F 105 " --> pdb=" O ASP F 101 " (cutoff:3.500A) Processing helix chain 'H' and resid 11 through 22 removed outlier: 3.691A pdb=" N ARG H 15 " --> pdb=" O PRO H 11 " (cutoff:3.500A) removed outlier: 3.877A pdb=" N HIS H 17 " --> pdb=" O ARG H 13 " (cutoff:3.500A) Processing helix chain 'H' and resid 23 through 29 removed outlier: 3.964A pdb=" N THR H 29 " --> pdb=" O LEU H 25 " (cutoff:3.500A) Processing helix chain 'H' and resid 30 through 42 removed outlier: 4.131A pdb=" N GLU H 37 " --> pdb=" O ARG H 33 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N GLN H 40 " --> pdb=" O MET H 36 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N GLY H 42 " --> pdb=" O CYS H 38 " (cutoff:3.500A) Processing helix chain 'H' and resid 45 through 55 removed outlier: 3.637A pdb=" N ARG H 50 " --> pdb=" O VAL H 46 " (cutoff:3.500A) removed outlier: 4.368A pdb=" N LEU H 55 " --> pdb=" O ASN H 51 " (cutoff:3.500A) Processing helix chain 'H' and resid 58 through 63 removed outlier: 4.523A pdb=" N MET H 62 " --> pdb=" O LYS H 58 " (cutoff:3.500A) removed outlier: 5.023A pdb=" N ASP H 63 " --> pdb=" O PRO H 59 " (cutoff:3.500A) No H-bonds generated for 'chain 'H' and resid 58 through 63' Processing helix chain 'H' and resid 64 through 83 removed outlier: 4.038A pdb=" N ARG H 68 " --> pdb=" O GLU H 64 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N VAL H 69 " --> pdb=" O LYS H 65 " (cutoff:3.500A) removed outlier: 3.607A pdb=" N GLU H 70 " --> pdb=" O ASP H 66 " (cutoff:3.500A) removed outlier: 3.738A pdb=" N LEU H 76 " --> pdb=" O HIS H 72 " (cutoff:3.500A) removed outlier: 3.923A pdb=" N LEU H 77 " --> pdb=" O ARG H 73 " (cutoff:3.500A) removed outlier: 5.317A pdb=" N GLY H 83 " --> pdb=" O ILE H 79 " (cutoff:3.500A) Processing helix chain 'H' and resid 85 through 98 removed outlier: 3.696A pdb=" N ASN H 92 " --> pdb=" O ASN H 88 " (cutoff:3.500A) Processing helix chain 'H' and resid 99 through 108 removed outlier: 4.139A pdb=" N LEU H 105 " --> pdb=" O ASP H 101 " (cutoff:3.500A) Processing helix chain 'J' and resid 11 through 22 removed outlier: 3.691A pdb=" N ARG J 15 " --> pdb=" O PRO J 11 " (cutoff:3.500A) removed outlier: 3.878A pdb=" N HIS J 17 " --> pdb=" O ARG J 13 " (cutoff:3.500A) Processing helix chain 'J' and resid 23 through 29 removed outlier: 3.964A pdb=" N THR J 29 " --> pdb=" O LEU J 25 " (cutoff:3.500A) Processing helix chain 'J' and resid 30 through 42 removed outlier: 4.131A pdb=" N GLU J 37 " --> pdb=" O ARG J 33 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N GLN J 40 " --> pdb=" O MET J 36 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N GLY J 42 " --> pdb=" O CYS J 38 " (cutoff:3.500A) Processing helix chain 'J' and resid 45 through 55 removed outlier: 3.636A pdb=" N ARG J 50 " --> pdb=" O VAL J 46 " (cutoff:3.500A) removed outlier: 4.368A pdb=" N LEU J 55 " --> pdb=" O ASN J 51 " (cutoff:3.500A) Processing helix chain 'J' and resid 58 through 63 removed outlier: 4.523A pdb=" N MET J 62 " --> pdb=" O LYS J 58 " (cutoff:3.500A) removed outlier: 5.023A pdb=" N ASP J 63 " --> pdb=" O PRO J 59 " (cutoff:3.500A) No H-bonds generated for 'chain 'J' and resid 58 through 63' Processing helix chain 'J' and resid 64 through 83 removed outlier: 4.037A pdb=" N ARG J 68 " --> pdb=" O GLU J 64 " (cutoff:3.500A) removed outlier: 4.094A pdb=" N VAL J 69 " --> pdb=" O LYS J 65 " (cutoff:3.500A) removed outlier: 3.607A pdb=" N GLU J 70 " --> pdb=" O ASP J 66 " (cutoff:3.500A) removed outlier: 3.738A pdb=" N LEU J 76 " --> pdb=" O HIS J 72 " (cutoff:3.500A) removed outlier: 3.923A pdb=" N LEU J 77 " --> pdb=" O ARG J 73 " (cutoff:3.500A) removed outlier: 5.317A pdb=" N GLY J 83 " --> pdb=" O ILE J 79 " (cutoff:3.500A) Processing helix chain 'J' and resid 85 through 98 removed outlier: 3.697A pdb=" N ASN J 92 " --> pdb=" O ASN J 88 " (cutoff:3.500A) Processing helix chain 'J' and resid 99 through 108 removed outlier: 4.139A pdb=" N LEU J 105 " --> pdb=" O ASP J 101 " (cutoff:3.500A) Processing helix chain 'L' and resid 11 through 22 removed outlier: 3.691A pdb=" N ARG L 15 " --> pdb=" O PRO L 11 " (cutoff:3.500A) removed outlier: 3.877A pdb=" N HIS L 17 " --> pdb=" O ARG L 13 " (cutoff:3.500A) Processing helix chain 'L' and resid 23 through 29 removed outlier: 3.964A pdb=" N THR L 29 " --> pdb=" O LEU L 25 " (cutoff:3.500A) Processing helix chain 'L' and resid 30 through 42 removed outlier: 4.131A pdb=" N GLU L 37 " --> pdb=" O ARG L 33 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N GLN L 40 " --> pdb=" O MET L 36 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N GLY L 42 " --> pdb=" O CYS L 38 " (cutoff:3.500A) Processing helix chain 'L' and resid 45 through 55 removed outlier: 3.637A pdb=" N ARG L 50 " --> pdb=" O VAL L 46 " (cutoff:3.500A) removed outlier: 4.368A pdb=" N LEU L 55 " --> pdb=" O ASN L 51 " (cutoff:3.500A) Processing helix chain 'L' and resid 58 through 63 removed outlier: 4.523A pdb=" N MET L 62 " --> pdb=" O LYS L 58 " (cutoff:3.500A) removed outlier: 5.023A pdb=" N ASP L 63 " --> pdb=" O PRO L 59 " (cutoff:3.500A) No H-bonds generated for 'chain 'L' and resid 58 through 63' Processing helix chain 'L' and resid 64 through 83 removed outlier: 4.038A pdb=" N ARG L 68 " --> pdb=" O GLU L 64 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N VAL L 69 " --> pdb=" O LYS L 65 " (cutoff:3.500A) removed outlier: 3.607A pdb=" N GLU L 70 " --> pdb=" O ASP L 66 " (cutoff:3.500A) removed outlier: 3.738A pdb=" N LEU L 76 " --> pdb=" O HIS L 72 " (cutoff:3.500A) removed outlier: 3.923A pdb=" N LEU L 77 " --> pdb=" O ARG L 73 " (cutoff:3.500A) removed outlier: 5.317A pdb=" N GLY L 83 " --> pdb=" O ILE L 79 " (cutoff:3.500A) Processing helix chain 'L' and resid 85 through 98 removed outlier: 3.696A pdb=" N ASN L 92 " --> pdb=" O ASN L 88 " (cutoff:3.500A) Processing helix chain 'L' and resid 99 through 108 removed outlier: 4.139A pdb=" N LEU L 105 " --> pdb=" O ASP L 101 " (cutoff:3.500A) Processing helix chain 'N' and resid 11 through 22 removed outlier: 3.691A pdb=" N ARG N 15 " --> pdb=" O PRO N 11 " (cutoff:3.500A) removed outlier: 3.878A pdb=" N HIS N 17 " --> pdb=" O ARG N 13 " (cutoff:3.500A) Processing helix chain 'N' and resid 23 through 29 removed outlier: 3.964A pdb=" N THR N 29 " --> pdb=" O LEU N 25 " (cutoff:3.500A) Processing helix chain 'N' and resid 30 through 42 removed outlier: 4.131A pdb=" N GLU N 37 " --> pdb=" O ARG N 33 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N GLN N 40 " --> pdb=" O MET N 36 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N GLY N 42 " --> pdb=" O CYS N 38 " (cutoff:3.500A) Processing helix chain 'N' and resid 45 through 55 removed outlier: 3.636A pdb=" N ARG N 50 " --> pdb=" O VAL N 46 " (cutoff:3.500A) removed outlier: 4.368A pdb=" N LEU N 55 " --> pdb=" O ASN N 51 " (cutoff:3.500A) Processing helix chain 'N' and resid 58 through 63 removed outlier: 4.523A pdb=" N MET N 62 " --> pdb=" O LYS N 58 " (cutoff:3.500A) removed outlier: 5.023A pdb=" N ASP N 63 " --> pdb=" O PRO N 59 " (cutoff:3.500A) No H-bonds generated for 'chain 'N' and resid 58 through 63' Processing helix chain 'N' and resid 64 through 83 removed outlier: 4.037A pdb=" N ARG N 68 " --> pdb=" O GLU N 64 " (cutoff:3.500A) removed outlier: 4.094A pdb=" N VAL N 69 " --> pdb=" O LYS N 65 " (cutoff:3.500A) removed outlier: 3.607A pdb=" N GLU N 70 " --> pdb=" O ASP N 66 " (cutoff:3.500A) removed outlier: 3.738A pdb=" N LEU N 76 " --> pdb=" O HIS N 72 " (cutoff:3.500A) removed outlier: 3.923A pdb=" N LEU N 77 " --> pdb=" O ARG N 73 " (cutoff:3.500A) removed outlier: 5.317A pdb=" N GLY N 83 " --> pdb=" O ILE N 79 " (cutoff:3.500A) Processing helix chain 'N' and resid 85 through 98 removed outlier: 3.697A pdb=" N ASN N 92 " --> pdb=" O ASN N 88 " (cutoff:3.500A) Processing helix chain 'N' and resid 99 through 108 removed outlier: 4.139A pdb=" N LEU N 105 " --> pdb=" O ASP N 101 " (cutoff:3.500A) Processing helix chain 'P' and resid 11 through 22 removed outlier: 3.691A pdb=" N ARG P 15 " --> pdb=" O PRO P 11 " (cutoff:3.500A) removed outlier: 3.877A pdb=" N HIS P 17 " --> pdb=" O ARG P 13 " (cutoff:3.500A) Processing helix chain 'P' and resid 23 through 29 removed outlier: 3.964A pdb=" N THR P 29 " --> pdb=" O LEU P 25 " (cutoff:3.500A) Processing helix chain 'P' and resid 30 through 42 removed outlier: 4.131A pdb=" N GLU P 37 " --> pdb=" O ARG P 33 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N GLN P 40 " --> pdb=" O MET P 36 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N GLY P 42 " --> pdb=" O CYS P 38 " (cutoff:3.500A) Processing helix chain 'P' and resid 45 through 55 removed outlier: 3.637A pdb=" N ARG P 50 " --> pdb=" O VAL P 46 " (cutoff:3.500A) removed outlier: 4.368A pdb=" N LEU P 55 " --> pdb=" O ASN P 51 " (cutoff:3.500A) Processing helix chain 'P' and resid 58 through 63 removed outlier: 4.523A pdb=" N MET P 62 " --> pdb=" O LYS P 58 " (cutoff:3.500A) removed outlier: 5.023A pdb=" N ASP P 63 " --> pdb=" O PRO P 59 " (cutoff:3.500A) No H-bonds generated for 'chain 'P' and resid 58 through 63' Processing helix chain 'P' and resid 64 through 83 removed outlier: 4.038A pdb=" N ARG P 68 " --> pdb=" O GLU P 64 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N VAL P 69 " --> pdb=" O LYS P 65 " (cutoff:3.500A) removed outlier: 3.607A pdb=" N GLU P 70 " --> pdb=" O ASP P 66 " (cutoff:3.500A) removed outlier: 3.738A pdb=" N LEU P 76 " --> pdb=" O HIS P 72 " (cutoff:3.500A) removed outlier: 3.923A pdb=" N LEU P 77 " --> pdb=" O ARG P 73 " (cutoff:3.500A) removed outlier: 5.317A pdb=" N GLY P 83 " --> pdb=" O ILE P 79 " (cutoff:3.500A) Processing helix chain 'P' and resid 85 through 98 removed outlier: 3.696A pdb=" N ASN P 92 " --> pdb=" O ASN P 88 " (cutoff:3.500A) Processing helix chain 'P' and resid 99 through 108 removed outlier: 4.139A pdb=" N LEU P 105 " --> pdb=" O ASP P 101 " (cutoff:3.500A) Processing helix chain 'R' and resid 11 through 22 removed outlier: 3.691A pdb=" N ARG R 15 " --> pdb=" O PRO R 11 " (cutoff:3.500A) removed outlier: 3.878A pdb=" N HIS R 17 " --> pdb=" O ARG R 13 " (cutoff:3.500A) Processing helix chain 'R' and resid 23 through 29 removed outlier: 3.964A pdb=" N THR R 29 " --> pdb=" O LEU R 25 " (cutoff:3.500A) Processing helix chain 'R' and resid 30 through 42 removed outlier: 4.131A pdb=" N GLU R 37 " --> pdb=" O ARG R 33 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N GLN R 40 " --> pdb=" O MET R 36 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N GLY R 42 " --> pdb=" O CYS R 38 " (cutoff:3.500A) Processing helix chain 'R' and resid 45 through 55 removed outlier: 3.636A pdb=" N ARG R 50 " --> pdb=" O VAL R 46 " (cutoff:3.500A) removed outlier: 4.368A pdb=" N LEU R 55 " --> pdb=" O ASN R 51 " (cutoff:3.500A) Processing helix chain 'R' and resid 58 through 63 removed outlier: 4.523A pdb=" N MET R 62 " --> pdb=" O LYS R 58 " (cutoff:3.500A) removed outlier: 5.023A pdb=" N ASP R 63 " --> pdb=" O PRO R 59 " (cutoff:3.500A) No H-bonds generated for 'chain 'R' and resid 58 through 63' Processing helix chain 'R' and resid 64 through 83 removed outlier: 4.037A pdb=" N ARG R 68 " --> pdb=" O GLU R 64 " (cutoff:3.500A) removed outlier: 4.094A pdb=" N VAL R 69 " --> pdb=" O LYS R 65 " (cutoff:3.500A) removed outlier: 3.607A pdb=" N GLU R 70 " --> pdb=" O ASP R 66 " (cutoff:3.500A) removed outlier: 3.738A pdb=" N LEU R 76 " --> pdb=" O HIS R 72 " (cutoff:3.500A) removed outlier: 3.923A pdb=" N LEU R 77 " --> pdb=" O ARG R 73 " (cutoff:3.500A) removed outlier: 5.317A pdb=" N GLY R 83 " --> pdb=" O ILE R 79 " (cutoff:3.500A) Processing helix chain 'R' and resid 85 through 98 removed outlier: 3.697A pdb=" N ASN R 92 " --> pdb=" O ASN R 88 " (cutoff:3.500A) Processing helix chain 'R' and resid 99 through 108 removed outlier: 4.139A pdb=" N LEU R 105 " --> pdb=" O ASP R 101 " (cutoff:3.500A) Processing helix chain 'T' and resid 11 through 22 removed outlier: 3.691A pdb=" N ARG T 15 " --> pdb=" O PRO T 11 " (cutoff:3.500A) removed outlier: 3.877A pdb=" N HIS T 17 " --> pdb=" O ARG T 13 " (cutoff:3.500A) Processing helix chain 'T' and resid 23 through 29 removed outlier: 3.964A pdb=" N THR T 29 " --> pdb=" O LEU T 25 " (cutoff:3.500A) Processing helix chain 'T' and resid 30 through 42 removed outlier: 4.131A pdb=" N GLU T 37 " --> pdb=" O ARG T 33 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N GLN T 40 " --> pdb=" O MET T 36 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N GLY T 42 " --> pdb=" O CYS T 38 " (cutoff:3.500A) Processing helix chain 'T' and resid 45 through 55 removed outlier: 3.637A pdb=" N ARG T 50 " --> pdb=" O VAL T 46 " (cutoff:3.500A) removed outlier: 4.368A pdb=" N LEU T 55 " --> pdb=" O ASN T 51 " (cutoff:3.500A) Processing helix chain 'T' and resid 58 through 63 removed outlier: 4.523A pdb=" N MET T 62 " --> pdb=" O LYS T 58 " (cutoff:3.500A) removed outlier: 5.023A pdb=" N ASP T 63 " --> pdb=" O PRO T 59 " (cutoff:3.500A) No H-bonds generated for 'chain 'T' and resid 58 through 63' Processing helix chain 'T' and resid 64 through 83 removed outlier: 4.038A pdb=" N ARG T 68 " --> pdb=" O GLU T 64 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N VAL T 69 " --> pdb=" O LYS T 65 " (cutoff:3.500A) removed outlier: 3.607A pdb=" N GLU T 70 " --> pdb=" O ASP T 66 " (cutoff:3.500A) removed outlier: 3.738A pdb=" N LEU T 76 " --> pdb=" O HIS T 72 " (cutoff:3.500A) removed outlier: 3.923A pdb=" N LEU T 77 " --> pdb=" O ARG T 73 " (cutoff:3.500A) removed outlier: 5.317A pdb=" N GLY T 83 " --> pdb=" O ILE T 79 " (cutoff:3.500A) Processing helix chain 'T' and resid 85 through 98 removed outlier: 3.696A pdb=" N ASN T 92 " --> pdb=" O ASN T 88 " (cutoff:3.500A) Processing helix chain 'T' and resid 99 through 108 removed outlier: 4.139A pdb=" N LEU T 105 " --> pdb=" O ASP T 101 " (cutoff:3.500A) Processing helix chain 'V' and resid 11 through 22 removed outlier: 3.691A pdb=" N ARG V 15 " --> pdb=" O PRO V 11 " (cutoff:3.500A) removed outlier: 3.878A pdb=" N HIS V 17 " --> pdb=" O ARG V 13 " (cutoff:3.500A) Processing helix chain 'V' and resid 23 through 29 removed outlier: 3.964A pdb=" N THR V 29 " --> pdb=" O LEU V 25 " (cutoff:3.500A) Processing helix chain 'V' and resid 30 through 42 removed outlier: 4.131A pdb=" N GLU V 37 " --> pdb=" O ARG V 33 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N GLN V 40 " --> pdb=" O MET V 36 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N GLY V 42 " --> pdb=" O CYS V 38 " (cutoff:3.500A) Processing helix chain 'V' and resid 45 through 55 removed outlier: 3.636A pdb=" N ARG V 50 " --> pdb=" O VAL V 46 " (cutoff:3.500A) removed outlier: 4.368A pdb=" N LEU V 55 " --> pdb=" O ASN V 51 " (cutoff:3.500A) Processing helix chain 'V' and resid 58 through 63 removed outlier: 4.523A pdb=" N MET V 62 " --> pdb=" O LYS V 58 " (cutoff:3.500A) removed outlier: 5.023A pdb=" N ASP V 63 " --> pdb=" O PRO V 59 " (cutoff:3.500A) No H-bonds generated for 'chain 'V' and resid 58 through 63' Processing helix chain 'V' and resid 64 through 83 removed outlier: 4.037A pdb=" N ARG V 68 " --> pdb=" O GLU V 64 " (cutoff:3.500A) removed outlier: 4.094A pdb=" N VAL V 69 " --> pdb=" O LYS V 65 " (cutoff:3.500A) removed outlier: 3.607A pdb=" N GLU V 70 " --> pdb=" O ASP V 66 " (cutoff:3.500A) removed outlier: 3.738A pdb=" N LEU V 76 " --> pdb=" O HIS V 72 " (cutoff:3.500A) removed outlier: 3.923A pdb=" N LEU V 77 " --> pdb=" O ARG V 73 " (cutoff:3.500A) removed outlier: 5.317A pdb=" N GLY V 83 " --> pdb=" O ILE V 79 " (cutoff:3.500A) Processing helix chain 'V' and resid 85 through 98 removed outlier: 3.697A pdb=" N ASN V 92 " --> pdb=" O ASN V 88 " (cutoff:3.500A) Processing helix chain 'V' and resid 99 through 108 removed outlier: 4.139A pdb=" N LEU V 105 " --> pdb=" O ASP V 101 " (cutoff:3.500A) Processing helix chain 'X' and resid 11 through 22 removed outlier: 3.691A pdb=" N ARG X 15 " --> pdb=" O PRO X 11 " (cutoff:3.500A) removed outlier: 3.877A pdb=" N HIS X 17 " --> pdb=" O ARG X 13 " (cutoff:3.500A) Processing helix chain 'X' and resid 23 through 29 removed outlier: 3.964A pdb=" N THR X 29 " --> pdb=" O LEU X 25 " (cutoff:3.500A) Processing helix chain 'X' and resid 30 through 42 removed outlier: 4.131A pdb=" N GLU X 37 " --> pdb=" O ARG X 33 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N GLN X 40 " --> pdb=" O MET X 36 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N GLY X 42 " --> pdb=" O CYS X 38 " (cutoff:3.500A) Processing helix chain 'X' and resid 45 through 55 removed outlier: 3.637A pdb=" N ARG X 50 " --> pdb=" O VAL X 46 " (cutoff:3.500A) removed outlier: 4.368A pdb=" N LEU X 55 " --> pdb=" O ASN X 51 " (cutoff:3.500A) Processing helix chain 'X' and resid 58 through 63 removed outlier: 4.523A pdb=" N MET X 62 " --> pdb=" O LYS X 58 " (cutoff:3.500A) removed outlier: 5.023A pdb=" N ASP X 63 " --> pdb=" O PRO X 59 " (cutoff:3.500A) No H-bonds generated for 'chain 'X' and resid 58 through 63' Processing helix chain 'X' and resid 64 through 83 removed outlier: 4.038A pdb=" N ARG X 68 " --> pdb=" O GLU X 64 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N VAL X 69 " --> pdb=" O LYS X 65 " (cutoff:3.500A) removed outlier: 3.607A pdb=" N GLU X 70 " --> pdb=" O ASP X 66 " (cutoff:3.500A) removed outlier: 3.738A pdb=" N LEU X 76 " --> pdb=" O HIS X 72 " (cutoff:3.500A) removed outlier: 3.923A pdb=" N LEU X 77 " --> pdb=" O ARG X 73 " (cutoff:3.500A) removed outlier: 5.317A pdb=" N GLY X 83 " --> pdb=" O ILE X 79 " (cutoff:3.500A) Processing helix chain 'X' and resid 85 through 98 removed outlier: 3.696A pdb=" N ASN X 92 " --> pdb=" O ASN X 88 " (cutoff:3.500A) Processing helix chain 'X' and resid 99 through 108 removed outlier: 4.139A pdb=" N LEU X 105 " --> pdb=" O ASP X 101 " (cutoff:3.500A) Processing helix chain 'Z' and resid 11 through 22 removed outlier: 3.691A pdb=" N ARG Z 15 " --> pdb=" O PRO Z 11 " (cutoff:3.500A) removed outlier: 3.878A pdb=" N HIS Z 17 " --> pdb=" O ARG Z 13 " (cutoff:3.500A) Processing helix chain 'Z' and resid 23 through 29 removed outlier: 3.964A pdb=" N THR Z 29 " --> pdb=" O LEU Z 25 " (cutoff:3.500A) Processing helix chain 'Z' and resid 30 through 42 removed outlier: 4.131A pdb=" N GLU Z 37 " --> pdb=" O ARG Z 33 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N GLN Z 40 " --> pdb=" O MET Z 36 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N GLY Z 42 " --> pdb=" O CYS Z 38 " (cutoff:3.500A) Processing helix chain 'Z' and resid 45 through 55 removed outlier: 3.636A pdb=" N ARG Z 50 " --> pdb=" O VAL Z 46 " (cutoff:3.500A) removed outlier: 4.368A pdb=" N LEU Z 55 " --> pdb=" O ASN Z 51 " (cutoff:3.500A) Processing helix chain 'Z' and resid 58 through 63 removed outlier: 4.523A pdb=" N MET Z 62 " --> pdb=" O LYS Z 58 " (cutoff:3.500A) removed outlier: 5.023A pdb=" N ASP Z 63 " --> pdb=" O PRO Z 59 " (cutoff:3.500A) No H-bonds generated for 'chain 'Z' and resid 58 through 63' Processing helix chain 'Z' and resid 64 through 83 removed outlier: 4.037A pdb=" N ARG Z 68 " --> pdb=" O GLU Z 64 " (cutoff:3.500A) removed outlier: 4.094A pdb=" N VAL Z 69 " --> pdb=" O LYS Z 65 " (cutoff:3.500A) removed outlier: 3.607A pdb=" N GLU Z 70 " --> pdb=" O ASP Z 66 " (cutoff:3.500A) removed outlier: 3.738A pdb=" N LEU Z 76 " --> pdb=" O HIS Z 72 " (cutoff:3.500A) removed outlier: 3.923A pdb=" N LEU Z 77 " --> pdb=" O ARG Z 73 " (cutoff:3.500A) removed outlier: 5.317A pdb=" N GLY Z 83 " --> pdb=" O ILE Z 79 " (cutoff:3.500A) Processing helix chain 'Z' and resid 85 through 98 removed outlier: 3.697A pdb=" N ASN Z 92 " --> pdb=" O ASN Z 88 " (cutoff:3.500A) Processing helix chain 'Z' and resid 99 through 108 removed outlier: 4.139A pdb=" N LEU Z 105 " --> pdb=" O ASP Z 101 " (cutoff:3.500A) Processing helix chain 'b' and resid 11 through 22 removed outlier: 3.691A pdb=" N ARG b 15 " --> pdb=" O PRO b 11 " (cutoff:3.500A) removed outlier: 3.877A pdb=" N HIS b 17 " --> pdb=" O ARG b 13 " (cutoff:3.500A) Processing helix chain 'b' and resid 23 through 29 removed outlier: 3.964A pdb=" N THR b 29 " --> pdb=" O LEU b 25 " (cutoff:3.500A) Processing helix chain 'b' and resid 30 through 42 removed outlier: 4.131A pdb=" N GLU b 37 " --> pdb=" O ARG b 33 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N GLN b 40 " --> pdb=" O MET b 36 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N GLY b 42 " --> pdb=" O CYS b 38 " (cutoff:3.500A) Processing helix chain 'b' and resid 45 through 55 removed outlier: 3.637A pdb=" N ARG b 50 " --> pdb=" O VAL b 46 " (cutoff:3.500A) removed outlier: 4.368A pdb=" N LEU b 55 " --> pdb=" O ASN b 51 " (cutoff:3.500A) Processing helix chain 'b' and resid 58 through 63 removed outlier: 4.523A pdb=" N MET b 62 " --> pdb=" O LYS b 58 " (cutoff:3.500A) removed outlier: 5.023A pdb=" N ASP b 63 " --> pdb=" O PRO b 59 " (cutoff:3.500A) No H-bonds generated for 'chain 'b' and resid 58 through 63' Processing helix chain 'b' and resid 64 through 83 removed outlier: 4.038A pdb=" N ARG b 68 " --> pdb=" O GLU b 64 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N VAL b 69 " --> pdb=" O LYS b 65 " (cutoff:3.500A) removed outlier: 3.607A pdb=" N GLU b 70 " --> pdb=" O ASP b 66 " (cutoff:3.500A) removed outlier: 3.738A pdb=" N LEU b 76 " --> pdb=" O HIS b 72 " (cutoff:3.500A) removed outlier: 3.923A pdb=" N LEU b 77 " --> pdb=" O ARG b 73 " (cutoff:3.500A) removed outlier: 5.317A pdb=" N GLY b 83 " --> pdb=" O ILE b 79 " (cutoff:3.500A) Processing helix chain 'b' and resid 85 through 98 removed outlier: 3.696A pdb=" N ASN b 92 " --> pdb=" O ASN b 88 " (cutoff:3.500A) Processing helix chain 'b' and resid 99 through 108 removed outlier: 4.139A pdb=" N LEU b 105 " --> pdb=" O ASP b 101 " (cutoff:3.500A) Processing helix chain 'd' and resid 11 through 22 removed outlier: 3.691A pdb=" N ARG d 15 " --> pdb=" O PRO d 11 " (cutoff:3.500A) removed outlier: 3.878A pdb=" N HIS d 17 " --> pdb=" O ARG d 13 " (cutoff:3.500A) Processing helix chain 'd' and resid 23 through 29 removed outlier: 3.964A pdb=" N THR d 29 " --> pdb=" O LEU d 25 " (cutoff:3.500A) Processing helix chain 'd' and resid 30 through 42 removed outlier: 4.131A pdb=" N GLU d 37 " --> pdb=" O ARG d 33 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N GLN d 40 " --> pdb=" O MET d 36 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N GLY d 42 " --> pdb=" O CYS d 38 " (cutoff:3.500A) Processing helix chain 'd' and resid 45 through 55 removed outlier: 3.636A pdb=" N ARG d 50 " --> pdb=" O VAL d 46 " (cutoff:3.500A) removed outlier: 4.368A pdb=" N LEU d 55 " --> pdb=" O ASN d 51 " (cutoff:3.500A) Processing helix chain 'd' and resid 58 through 63 removed outlier: 4.523A pdb=" N MET d 62 " --> pdb=" O LYS d 58 " (cutoff:3.500A) removed outlier: 5.023A pdb=" N ASP d 63 " --> pdb=" O PRO d 59 " (cutoff:3.500A) No H-bonds generated for 'chain 'd' and resid 58 through 63' Processing helix chain 'd' and resid 64 through 83 removed outlier: 4.037A pdb=" N ARG d 68 " --> pdb=" O GLU d 64 " (cutoff:3.500A) removed outlier: 4.094A pdb=" N VAL d 69 " --> pdb=" O LYS d 65 " (cutoff:3.500A) removed outlier: 3.607A pdb=" N GLU d 70 " --> pdb=" O ASP d 66 " (cutoff:3.500A) removed outlier: 3.738A pdb=" N LEU d 76 " --> pdb=" O HIS d 72 " (cutoff:3.500A) removed outlier: 3.923A pdb=" N LEU d 77 " --> pdb=" O ARG d 73 " (cutoff:3.500A) removed outlier: 5.317A pdb=" N GLY d 83 " --> pdb=" O ILE d 79 " (cutoff:3.500A) Processing helix chain 'd' and resid 85 through 98 removed outlier: 3.697A pdb=" N ASN d 92 " --> pdb=" O ASN d 88 " (cutoff:3.500A) Processing helix chain 'd' and resid 99 through 108 removed outlier: 4.139A pdb=" N LEU d 105 " --> pdb=" O ASP d 101 " (cutoff:3.500A) Processing helix chain 'f' and resid 11 through 22 removed outlier: 3.691A pdb=" N ARG f 15 " --> pdb=" O PRO f 11 " (cutoff:3.500A) removed outlier: 3.877A pdb=" N HIS f 17 " --> pdb=" O ARG f 13 " (cutoff:3.500A) Processing helix chain 'f' and resid 23 through 29 removed outlier: 3.964A pdb=" N THR f 29 " --> pdb=" O LEU f 25 " (cutoff:3.500A) Processing helix chain 'f' and resid 30 through 42 removed outlier: 4.131A pdb=" N GLU f 37 " --> pdb=" O ARG f 33 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N GLN f 40 " --> pdb=" O MET f 36 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N GLY f 42 " --> pdb=" O CYS f 38 " (cutoff:3.500A) Processing helix chain 'f' and resid 45 through 55 removed outlier: 3.637A pdb=" N ARG f 50 " --> pdb=" O VAL f 46 " (cutoff:3.500A) removed outlier: 4.368A pdb=" N LEU f 55 " --> pdb=" O ASN f 51 " (cutoff:3.500A) Processing helix chain 'f' and resid 58 through 63 removed outlier: 4.523A pdb=" N MET f 62 " --> pdb=" O LYS f 58 " (cutoff:3.500A) removed outlier: 5.023A pdb=" N ASP f 63 " --> pdb=" O PRO f 59 " (cutoff:3.500A) No H-bonds generated for 'chain 'f' and resid 58 through 63' Processing helix chain 'f' and resid 64 through 83 removed outlier: 4.038A pdb=" N ARG f 68 " --> pdb=" O GLU f 64 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N VAL f 69 " --> pdb=" O LYS f 65 " (cutoff:3.500A) removed outlier: 3.607A pdb=" N GLU f 70 " --> pdb=" O ASP f 66 " (cutoff:3.500A) removed outlier: 3.738A pdb=" N LEU f 76 " --> pdb=" O HIS f 72 " (cutoff:3.500A) removed outlier: 3.923A pdb=" N LEU f 77 " --> pdb=" O ARG f 73 " (cutoff:3.500A) removed outlier: 5.317A pdb=" N GLY f 83 " --> pdb=" O ILE f 79 " (cutoff:3.500A) Processing helix chain 'f' and resid 85 through 98 removed outlier: 3.696A pdb=" N ASN f 92 " --> pdb=" O ASN f 88 " (cutoff:3.500A) Processing helix chain 'f' and resid 99 through 108 removed outlier: 4.139A pdb=" N LEU f 105 " --> pdb=" O ASP f 101 " (cutoff:3.500A) Processing sheet with id= 1, first strand: chain 'A' and resid 241 through 245 removed outlier: 3.834A pdb=" N THR A 265 " --> pdb=" O LEU A 244 " (cutoff:3.500A) removed outlier: 3.725A pdb=" N ILE A 262 " --> pdb=" O LYS A 145 " (cutoff:3.500A) removed outlier: 3.784A pdb=" N GLY A 151 " --> pdb=" O THR A 266 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N THR A 281 " --> pdb=" O ASN A 146 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N ASP A 150 " --> pdb=" O ILE A 283 " (cutoff:3.500A) Processing sheet with id= 2, first strand: chain 'C' and resid 241 through 245 removed outlier: 3.834A pdb=" N THR C 265 " --> pdb=" O LEU C 244 " (cutoff:3.500A) removed outlier: 3.725A pdb=" N ILE C 262 " --> pdb=" O LYS C 145 " (cutoff:3.500A) removed outlier: 3.785A pdb=" N GLY C 151 " --> pdb=" O THR C 266 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N THR C 281 " --> pdb=" O ASN C 146 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N ASP C 150 " --> pdb=" O ILE C 283 " (cutoff:3.500A) Processing sheet with id= 3, first strand: chain 'E' and resid 241 through 245 removed outlier: 3.834A pdb=" N THR E 265 " --> pdb=" O LEU E 244 " (cutoff:3.500A) removed outlier: 3.725A pdb=" N ILE E 262 " --> pdb=" O LYS E 145 " (cutoff:3.500A) removed outlier: 3.784A pdb=" N GLY E 151 " --> pdb=" O THR E 266 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N THR E 281 " --> pdb=" O ASN E 146 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N ASP E 150 " --> pdb=" O ILE E 283 " (cutoff:3.500A) Processing sheet with id= 4, first strand: chain 'G' and resid 241 through 245 removed outlier: 3.834A pdb=" N THR G 265 " --> pdb=" O LEU G 244 " (cutoff:3.500A) removed outlier: 3.725A pdb=" N ILE G 262 " --> pdb=" O LYS G 145 " (cutoff:3.500A) removed outlier: 3.785A pdb=" N GLY G 151 " --> pdb=" O THR G 266 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N THR G 281 " --> pdb=" O ASN G 146 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N ASP G 150 " --> pdb=" O ILE G 283 " (cutoff:3.500A) Processing sheet with id= 5, first strand: chain 'I' and resid 241 through 245 removed outlier: 3.834A pdb=" N THR I 265 " --> pdb=" O LEU I 244 " (cutoff:3.500A) removed outlier: 3.725A pdb=" N ILE I 262 " --> pdb=" O LYS I 145 " (cutoff:3.500A) removed outlier: 3.784A pdb=" N GLY I 151 " --> pdb=" O THR I 266 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N THR I 281 " --> pdb=" O ASN I 146 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N ASP I 150 " --> pdb=" O ILE I 283 " (cutoff:3.500A) Processing sheet with id= 6, first strand: chain 'K' and resid 241 through 245 removed outlier: 3.834A pdb=" N THR K 265 " --> pdb=" O LEU K 244 " (cutoff:3.500A) removed outlier: 3.725A pdb=" N ILE K 262 " --> pdb=" O LYS K 145 " (cutoff:3.500A) removed outlier: 3.785A pdb=" N GLY K 151 " --> pdb=" O THR K 266 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N THR K 281 " --> pdb=" O ASN K 146 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N ASP K 150 " --> pdb=" O ILE K 283 " (cutoff:3.500A) Processing sheet with id= 7, first strand: chain 'M' and resid 241 through 245 removed outlier: 3.834A pdb=" N THR M 265 " --> pdb=" O LEU M 244 " (cutoff:3.500A) removed outlier: 3.725A pdb=" N ILE M 262 " --> pdb=" O LYS M 145 " (cutoff:3.500A) removed outlier: 3.784A pdb=" N GLY M 151 " --> pdb=" O THR M 266 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N THR M 281 " --> pdb=" O ASN M 146 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N ASP M 150 " --> pdb=" O ILE M 283 " (cutoff:3.500A) Processing sheet with id= 8, first strand: chain 'O' and resid 241 through 245 removed outlier: 3.834A pdb=" N THR O 265 " --> pdb=" O LEU O 244 " (cutoff:3.500A) removed outlier: 3.725A pdb=" N ILE O 262 " --> pdb=" O LYS O 145 " (cutoff:3.500A) removed outlier: 3.785A pdb=" N GLY O 151 " --> pdb=" O THR O 266 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N THR O 281 " --> pdb=" O ASN O 146 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N ASP O 150 " --> pdb=" O ILE O 283 " (cutoff:3.500A) Processing sheet with id= 9, first strand: chain 'Q' and resid 241 through 245 removed outlier: 3.834A pdb=" N THR Q 265 " --> pdb=" O LEU Q 244 " (cutoff:3.500A) removed outlier: 3.725A pdb=" N ILE Q 262 " --> pdb=" O LYS Q 145 " (cutoff:3.500A) removed outlier: 3.784A pdb=" N GLY Q 151 " --> pdb=" O THR Q 266 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N THR Q 281 " --> pdb=" O ASN Q 146 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N ASP Q 150 " --> pdb=" O ILE Q 283 " (cutoff:3.500A) Processing sheet with id= 10, first strand: chain 'S' and resid 241 through 245 removed outlier: 3.834A pdb=" N THR S 265 " --> pdb=" O LEU S 244 " (cutoff:3.500A) removed outlier: 3.725A pdb=" N ILE S 262 " --> pdb=" O LYS S 145 " (cutoff:3.500A) removed outlier: 3.785A pdb=" N GLY S 151 " --> pdb=" O THR S 266 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N THR S 281 " --> pdb=" O ASN S 146 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N ASP S 150 " --> pdb=" O ILE S 283 " (cutoff:3.500A) Processing sheet with id= 11, first strand: chain 'U' and resid 241 through 245 removed outlier: 3.834A pdb=" N THR U 265 " --> pdb=" O LEU U 244 " (cutoff:3.500A) removed outlier: 3.725A pdb=" N ILE U 262 " --> pdb=" O LYS U 145 " (cutoff:3.500A) removed outlier: 3.784A pdb=" N GLY U 151 " --> pdb=" O THR U 266 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N THR U 281 " --> pdb=" O ASN U 146 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N ASP U 150 " --> pdb=" O ILE U 283 " (cutoff:3.500A) Processing sheet with id= 12, first strand: chain 'W' and resid 241 through 245 removed outlier: 3.834A pdb=" N THR W 265 " --> pdb=" O LEU W 244 " (cutoff:3.500A) removed outlier: 3.725A pdb=" N ILE W 262 " --> pdb=" O LYS W 145 " (cutoff:3.500A) removed outlier: 3.785A pdb=" N GLY W 151 " --> pdb=" O THR W 266 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N THR W 281 " --> pdb=" O ASN W 146 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N ASP W 150 " --> pdb=" O ILE W 283 " (cutoff:3.500A) Processing sheet with id= 13, first strand: chain 'Y' and resid 241 through 245 removed outlier: 3.834A pdb=" N THR Y 265 " --> pdb=" O LEU Y 244 " (cutoff:3.500A) removed outlier: 3.725A pdb=" N ILE Y 262 " --> pdb=" O LYS Y 145 " (cutoff:3.500A) removed outlier: 3.784A pdb=" N GLY Y 151 " --> pdb=" O THR Y 266 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N THR Y 281 " --> pdb=" O ASN Y 146 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N ASP Y 150 " --> pdb=" O ILE Y 283 " (cutoff:3.500A) Processing sheet with id= 14, first strand: chain 'a' and resid 241 through 245 removed outlier: 3.834A pdb=" N THR a 265 " --> pdb=" O LEU a 244 " (cutoff:3.500A) removed outlier: 3.725A pdb=" N ILE a 262 " --> pdb=" O LYS a 145 " (cutoff:3.500A) removed outlier: 3.785A pdb=" N GLY a 151 " --> pdb=" O THR a 266 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N THR a 281 " --> pdb=" O ASN a 146 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N ASP a 150 " --> pdb=" O ILE a 283 " (cutoff:3.500A) Processing sheet with id= 15, first strand: chain 'c' and resid 241 through 245 removed outlier: 3.834A pdb=" N THR c 265 " --> pdb=" O LEU c 244 " (cutoff:3.500A) removed outlier: 3.725A pdb=" N ILE c 262 " --> pdb=" O LYS c 145 " (cutoff:3.500A) removed outlier: 3.784A pdb=" N GLY c 151 " --> pdb=" O THR c 266 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N THR c 281 " --> pdb=" O ASN c 146 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N ASP c 150 " --> pdb=" O ILE c 283 " (cutoff:3.500A) Processing sheet with id= 16, first strand: chain 'e' and resid 241 through 245 removed outlier: 3.834A pdb=" N THR e 265 " --> pdb=" O LEU e 244 " (cutoff:3.500A) removed outlier: 3.725A pdb=" N ILE e 262 " --> pdb=" O LYS e 145 " (cutoff:3.500A) removed outlier: 3.785A pdb=" N GLY e 151 " --> pdb=" O THR e 266 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N THR e 281 " --> pdb=" O ASN e 146 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N ASP e 150 " --> pdb=" O ILE e 283 " (cutoff:3.500A) 3728 hydrogen bonds defined for protein. 11184 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: 43.56 Time building geometry restraints manager: 40.66 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.19 - 1.53: 107739 1.53 - 1.86: 19829 1.86 - 2.20: 0 2.20 - 2.54: 0 2.54 - 2.88: 16 Bond restraints: 127584 Sorted by residual: bond pdb=" C UNK E 835 " pdb=" N UNK E 836 " ideal model delta sigma weight residual 1.329 2.875 -1.546 1.40e-02 5.10e+03 1.22e+04 bond pdb=" C UNK Q 835 " pdb=" N UNK Q 836 " ideal model delta sigma weight residual 1.329 2.875 -1.546 1.40e-02 5.10e+03 1.22e+04 bond pdb=" C UNK I 835 " pdb=" N UNK I 836 " ideal model delta sigma weight residual 1.329 2.875 -1.546 1.40e-02 5.10e+03 1.22e+04 bond pdb=" C UNK M 835 " pdb=" N UNK M 836 " ideal model delta sigma weight residual 1.329 2.875 -1.546 1.40e-02 5.10e+03 1.22e+04 bond pdb=" C UNK U 835 " pdb=" N UNK U 836 " ideal model delta sigma weight residual 1.329 2.875 -1.546 1.40e-02 5.10e+03 1.22e+04 ... (remaining 127579 not shown) Histogram of bond angle deviations from ideal: 84.84 - 96.12: 80 96.12 - 107.39: 8400 107.39 - 118.67: 96280 118.67 - 129.95: 67752 129.95 - 141.23: 816 Bond angle restraints: 173328 Sorted by residual: angle pdb=" C UNK Q 835 " pdb=" N UNK Q 836 " pdb=" CA UNK Q 836 " ideal model delta sigma weight residual 121.70 87.76 33.94 1.80e+00 3.09e-01 3.55e+02 angle pdb=" C UNK E 835 " pdb=" N UNK E 836 " pdb=" CA UNK E 836 " ideal model delta sigma weight residual 121.70 87.76 33.94 1.80e+00 3.09e-01 3.55e+02 angle pdb=" C UNK I 835 " pdb=" N UNK I 836 " pdb=" CA UNK I 836 " ideal model delta sigma weight residual 121.70 87.76 33.94 1.80e+00 3.09e-01 3.55e+02 angle pdb=" C UNK M 835 " pdb=" N UNK M 836 " pdb=" CA UNK M 836 " ideal model delta sigma weight residual 121.70 87.76 33.94 1.80e+00 3.09e-01 3.55e+02 angle pdb=" C UNK A 835 " pdb=" N UNK A 836 " pdb=" CA UNK A 836 " ideal model delta sigma weight residual 121.70 87.76 33.94 1.80e+00 3.09e-01 3.55e+02 ... (remaining 173323 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 30.57: 71240 30.57 - 61.13: 5504 61.13 - 91.70: 400 91.70 - 122.27: 8 122.27 - 152.83: 16 Dihedral angle restraints: 77168 sinusoidal: 22464 harmonic: 54704 Sorted by residual: dihedral pdb=" N PRO Y 415 " pdb=" C PRO Y 415 " pdb=" CA PRO Y 415 " pdb=" CB PRO Y 415 " ideal model delta harmonic sigma weight residual 115.10 158.81 -43.71 0 2.50e+00 1.60e-01 3.06e+02 dihedral pdb=" N PRO U 415 " pdb=" C PRO U 415 " pdb=" CA PRO U 415 " pdb=" CB PRO U 415 " ideal model delta harmonic sigma weight residual 115.10 158.81 -43.71 0 2.50e+00 1.60e-01 3.06e+02 dihedral pdb=" N PRO c 415 " pdb=" C PRO c 415 " pdb=" CA PRO c 415 " pdb=" CB PRO c 415 " ideal model delta harmonic sigma weight residual 115.10 158.81 -43.71 0 2.50e+00 1.60e-01 3.06e+02 ... (remaining 77165 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.387: 21296 0.387 - 0.773: 96 0.773 - 1.160: 16 1.160 - 1.547: 0 1.547 - 1.933: 32 Chirality restraints: 21440 Sorted by residual: chirality pdb=" CA PRO Y 415 " pdb=" N PRO Y 415 " pdb=" C PRO Y 415 " pdb=" CB PRO Y 415 " both_signs ideal model delta sigma weight residual False 2.72 0.79 1.93 2.00e-01 2.50e+01 9.34e+01 chirality pdb=" CA PRO U 415 " pdb=" N PRO U 415 " pdb=" C PRO U 415 " pdb=" CB PRO U 415 " both_signs ideal model delta sigma weight residual False 2.72 0.79 1.93 2.00e-01 2.50e+01 9.34e+01 chirality pdb=" CA PRO c 415 " pdb=" N PRO c 415 " pdb=" C PRO c 415 " pdb=" CB PRO c 415 " both_signs ideal model delta sigma weight residual False 2.72 0.79 1.93 2.00e-01 2.50e+01 9.34e+01 ... (remaining 21437 not shown) Planarity restraints: 22432 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CA UNK G 835 " -0.105 2.00e-02 2.50e+03 2.07e-01 4.30e+02 pdb=" C UNK G 835 " 0.348 2.00e-02 2.50e+03 pdb=" O UNK G 835 " -0.193 2.00e-02 2.50e+03 pdb=" N UNK G 836 " -0.050 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA UNK a 835 " -0.105 2.00e-02 2.50e+03 2.07e-01 4.30e+02 pdb=" C UNK a 835 " 0.348 2.00e-02 2.50e+03 pdb=" O UNK a 835 " -0.193 2.00e-02 2.50e+03 pdb=" N UNK a 836 " -0.050 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA UNK C 835 " 0.105 2.00e-02 2.50e+03 2.07e-01 4.30e+02 pdb=" C UNK C 835 " -0.348 2.00e-02 2.50e+03 pdb=" O UNK C 835 " 0.193 2.00e-02 2.50e+03 pdb=" N UNK C 836 " 0.050 2.00e-02 2.50e+03 ... (remaining 22429 not shown) Histogram of nonbonded interaction distances: 1.06 - 1.83: 288 1.83 - 2.59: 5872 2.59 - 3.36: 173988 3.36 - 4.13: 286976 4.13 - 4.90: 487533 Nonbonded interactions: 954657 Sorted by model distance: nonbonded pdb=" CB UNK O 808 " pdb=" C UNK O 850 " model vdw 1.058 3.670 nonbonded pdb=" CB UNK C 808 " pdb=" C UNK C 850 " model vdw 1.058 3.670 nonbonded pdb=" CB UNK a 808 " pdb=" C UNK a 850 " model vdw 1.058 3.670 nonbonded pdb=" CB UNK G 808 " pdb=" C UNK G 850 " model vdw 1.058 3.670 nonbonded pdb=" CB UNK W 808 " pdb=" C UNK W 850 " model vdw 1.058 3.670 ... (remaining 954652 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Found NCS groups: ncs_group { reference = chain 'A' selection = chain 'C' selection = chain 'E' selection = chain 'G' selection = chain 'I' selection = chain 'K' selection = chain 'M' selection = chain 'O' selection = chain 'Q' selection = chain 'S' selection = chain 'U' selection = chain 'W' selection = chain 'Y' selection = chain 'a' selection = chain 'c' selection = chain 'e' } ncs_group { reference = chain 'B' selection = chain 'D' selection = chain 'F' selection = chain 'H' selection = chain 'J' selection = chain 'L' selection = chain 'N' selection = chain 'P' selection = chain 'R' selection = chain 'T' selection = chain 'V' selection = chain 'X' selection = chain 'Z' selection = chain 'b' selection = chain 'd' selection = chain 'f' } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as group one per residue Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 1.260 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: 0.120 Extract box with map and model: 10.780 Check model and map are aligned: 1.200 Set scattering table: 0.790 Process input model: 235.560 Find NCS groups from input model: 7.030 Set up NCS constraints: 1.440 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.020 Load rotamer database and sin/cos tables:2.240 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 260.440 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6799 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 : 0.022 1.546 127584 Z= 1.425 Angle : 2.129 33.938 173328 Z= 1.282 Chirality : 0.131 1.933 21440 Planarity : 0.013 0.207 22432 Dihedral : 20.828 152.833 40784 Min Nonbonded Distance : 1.058 Molprobity Statistics. All-atom Clashscore : 99.51 Ramachandran Plot: Outliers : 0.95 % Allowed : 12.84 % Favored : 86.21 % Rotamer: Outliers : 29.75 % Allowed : 16.94 % Favored : 53.31 % Cbeta Deviations : 0.70 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.82 % 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: -3.18 (0.08), residues: 10096 helix: -1.40 (0.06), residues: 5648 sheet: -2.70 (0.23), residues: 416 loop : -3.03 (0.09), residues: 4032 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.022 0.004 TRP A 159 HIS 0.016 0.003 HIS K 440 PHE 0.044 0.005 PHE c 268 TYR 0.035 0.004 TYR M 114 ARG 0.038 0.002 ARG U 110 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 20192 Ramachandran restraints generated. 10096 Oldfield, 0 Emsley, 10096 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 20192 Ramachandran restraints generated. 10096 Oldfield, 0 Emsley, 10096 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 6608 residues out of total 9792 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 2832 poor density : 3776 time to evaluate : 8.545 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 18 VAL cc_start: 0.8858 (t) cc_final: 0.8617 (t) REVERT: A 23 PHE cc_start: 0.8635 (OUTLIER) cc_final: 0.8225 (t80) REVERT: A 59 LEU cc_start: 0.8893 (OUTLIER) cc_final: 0.8686 (mt) REVERT: A 63 TRP cc_start: 0.8577 (m-10) cc_final: 0.8015 (m-10) REVERT: A 82 ARG cc_start: 0.8132 (OUTLIER) cc_final: 0.7704 (tmm-80) REVERT: A 110 ARG cc_start: 0.7871 (OUTLIER) cc_final: 0.7409 (ttm-80) REVERT: A 129 GLN cc_start: 0.9095 (OUTLIER) cc_final: 0.8871 (mm-40) REVERT: A 157 LYS cc_start: 0.8702 (OUTLIER) cc_final: 0.8471 (mtmm) REVERT: A 192 VAL cc_start: 0.8287 (OUTLIER) cc_final: 0.7700 (m) REVERT: A 268 PHE cc_start: 0.7704 (OUTLIER) cc_final: 0.7106 (p90) REVERT: A 293 THR cc_start: 0.8748 (OUTLIER) cc_final: 0.8544 (m) REVERT: A 329 GLU cc_start: 0.7881 (tp30) cc_final: 0.7204 (tp30) REVERT: A 370 ASP cc_start: 0.8987 (t0) cc_final: 0.8347 (t0) REVERT: A 404 LYS cc_start: 0.9360 (OUTLIER) cc_final: 0.8967 (mtmt) REVERT: A 414 GLN cc_start: 0.7770 (OUTLIER) cc_final: 0.7499 (pt0) REVERT: A 442 SER cc_start: 0.9221 (m) cc_final: 0.8938 (t) REVERT: A 463 LEU cc_start: 0.7791 (OUTLIER) cc_final: 0.7587 (mp) REVERT: A 564 ILE cc_start: 0.7351 (OUTLIER) cc_final: 0.7108 (pt) REVERT: B 13 ARG cc_start: 0.8340 (OUTLIER) cc_final: 0.7990 (ptm160) REVERT: B 49 LEU cc_start: 0.8900 (OUTLIER) cc_final: 0.8438 (tm) REVERT: B 50 ARG cc_start: 0.8570 (OUTLIER) cc_final: 0.7357 (tpp80) REVERT: B 61 ASN cc_start: 0.8351 (OUTLIER) cc_final: 0.8045 (p0) REVERT: B 72 HIS cc_start: 0.8524 (t70) cc_final: 0.8231 (t70) REVERT: B 81 GLN cc_start: 0.8478 (OUTLIER) cc_final: 0.8098 (mm-40) REVERT: B 87 TYR cc_start: 0.7854 (OUTLIER) cc_final: 0.6952 (t80) REVERT: B 106 LEU cc_start: 0.9026 (tp) cc_final: 0.8604 (tp) REVERT: C 59 LEU cc_start: 0.9078 (OUTLIER) cc_final: 0.8700 (mt) REVERT: C 63 TRP cc_start: 0.8480 (m-10) cc_final: 0.8079 (m-10) REVERT: C 82 ARG cc_start: 0.8286 (OUTLIER) cc_final: 0.7798 (tmm-80) REVERT: C 130 PRO cc_start: 0.9153 (Cg_exo) cc_final: 0.8897 (Cg_endo) REVERT: C 145 LYS cc_start: 0.8629 (tttt) cc_final: 0.8428 (ttpt) REVERT: C 157 LYS cc_start: 0.8683 (OUTLIER) cc_final: 0.8375 (mtmm) REVERT: C 370 ASP cc_start: 0.8984 (t0) cc_final: 0.8615 (t0) REVERT: C 413 LYS cc_start: 0.8711 (OUTLIER) cc_final: 0.8477 (tptt) REVERT: C 429 LEU cc_start: 0.8757 (OUTLIER) cc_final: 0.8495 (tt) REVERT: C 562 LEU cc_start: 0.4867 (OUTLIER) cc_final: 0.4408 (pp) REVERT: C 564 ILE cc_start: 0.7585 (OUTLIER) cc_final: 0.7243 (pt) REVERT: D 49 LEU cc_start: 0.8858 (OUTLIER) cc_final: 0.8565 (tm) REVERT: D 50 ARG cc_start: 0.8865 (OUTLIER) cc_final: 0.7882 (tpp80) REVERT: D 72 HIS cc_start: 0.8414 (t70) cc_final: 0.7857 (t-90) REVERT: D 81 GLN cc_start: 0.8252 (OUTLIER) cc_final: 0.7932 (mm-40) REVERT: D 87 TYR cc_start: 0.7918 (OUTLIER) cc_final: 0.7239 (t80) REVERT: D 90 LEU cc_start: 0.9136 (tt) cc_final: 0.8921 (tt) REVERT: D 106 LEU cc_start: 0.9007 (tp) cc_final: 0.8505 (tp) REVERT: E 18 VAL cc_start: 0.8857 (t) cc_final: 0.8611 (t) REVERT: E 23 PHE cc_start: 0.8635 (OUTLIER) cc_final: 0.8222 (t80) REVERT: E 59 LEU cc_start: 0.8890 (OUTLIER) cc_final: 0.8678 (mt) REVERT: E 63 TRP cc_start: 0.8577 (m-10) cc_final: 0.8018 (m-10) REVERT: E 82 ARG cc_start: 0.8131 (OUTLIER) cc_final: 0.7700 (tmm-80) REVERT: E 110 ARG cc_start: 0.7871 (OUTLIER) cc_final: 0.7407 (ttm-80) REVERT: E 129 GLN cc_start: 0.9094 (OUTLIER) cc_final: 0.8877 (mm-40) REVERT: E 157 LYS cc_start: 0.8702 (OUTLIER) cc_final: 0.8465 (mtmm) REVERT: E 192 VAL cc_start: 0.8288 (OUTLIER) cc_final: 0.7694 (m) REVERT: E 268 PHE cc_start: 0.7704 (OUTLIER) cc_final: 0.7096 (p90) REVERT: E 293 THR cc_start: 0.8749 (OUTLIER) cc_final: 0.8537 (m) REVERT: E 329 GLU cc_start: 0.7878 (tp30) cc_final: 0.7203 (tp30) REVERT: E 370 ASP cc_start: 0.8987 (t0) cc_final: 0.8344 (t0) REVERT: E 404 LYS cc_start: 0.9361 (OUTLIER) cc_final: 0.8965 (mtmt) REVERT: E 414 GLN cc_start: 0.7769 (OUTLIER) cc_final: 0.7497 (pt0) REVERT: E 442 SER cc_start: 0.9223 (m) cc_final: 0.8939 (t) REVERT: E 463 LEU cc_start: 0.7792 (OUTLIER) cc_final: 0.7588 (mp) REVERT: E 564 ILE cc_start: 0.7348 (OUTLIER) cc_final: 0.7105 (pt) REVERT: F 13 ARG cc_start: 0.8341 (OUTLIER) cc_final: 0.8003 (ptm160) REVERT: F 49 LEU cc_start: 0.8899 (OUTLIER) cc_final: 0.8446 (tm) REVERT: F 50 ARG cc_start: 0.8572 (OUTLIER) cc_final: 0.7366 (tpp80) REVERT: F 61 ASN cc_start: 0.8351 (OUTLIER) cc_final: 0.8052 (p0) REVERT: F 72 HIS cc_start: 0.8528 (t70) cc_final: 0.8222 (t70) REVERT: F 81 GLN cc_start: 0.8479 (OUTLIER) cc_final: 0.8096 (mm-40) REVERT: F 87 TYR cc_start: 0.7852 (OUTLIER) cc_final: 0.6946 (t80) REVERT: F 106 LEU cc_start: 0.9025 (tp) cc_final: 0.8597 (tp) REVERT: G 59 LEU cc_start: 0.9077 (OUTLIER) cc_final: 0.8689 (mt) REVERT: G 63 TRP cc_start: 0.8480 (m-10) cc_final: 0.8081 (m-10) REVERT: G 82 ARG cc_start: 0.8286 (OUTLIER) cc_final: 0.7797 (tmm-80) REVERT: G 130 PRO cc_start: 0.9152 (Cg_exo) cc_final: 0.8900 (Cg_endo) REVERT: G 157 LYS cc_start: 0.8685 (OUTLIER) cc_final: 0.8372 (mtmm) REVERT: G 202 GLN cc_start: 0.8108 (OUTLIER) cc_final: 0.7904 (mp10) REVERT: G 273 ASP cc_start: 0.7294 (t0) cc_final: 0.7092 (t0) REVERT: G 370 ASP cc_start: 0.8983 (t0) cc_final: 0.8614 (t0) REVERT: G 413 LYS cc_start: 0.8710 (OUTLIER) cc_final: 0.8485 (tptt) REVERT: G 429 LEU cc_start: 0.8755 (OUTLIER) cc_final: 0.8499 (tt) REVERT: G 562 LEU cc_start: 0.4865 (OUTLIER) cc_final: 0.4404 (pp) REVERT: G 564 ILE cc_start: 0.7586 (OUTLIER) cc_final: 0.7242 (pt) REVERT: H 49 LEU cc_start: 0.8858 (OUTLIER) cc_final: 0.8570 (tm) REVERT: H 50 ARG cc_start: 0.8864 (OUTLIER) cc_final: 0.7882 (tpp80) REVERT: H 72 HIS cc_start: 0.8413 (t70) cc_final: 0.7858 (t-90) REVERT: H 81 GLN cc_start: 0.8250 (OUTLIER) cc_final: 0.7933 (mm-40) REVERT: H 87 TYR cc_start: 0.7915 (OUTLIER) cc_final: 0.7241 (t80) REVERT: H 90 LEU cc_start: 0.9137 (tt) cc_final: 0.8925 (tt) REVERT: H 106 LEU cc_start: 0.9007 (tp) cc_final: 0.8509 (tp) REVERT: I 18 VAL cc_start: 0.8857 (t) cc_final: 0.8615 (t) REVERT: I 23 PHE cc_start: 0.8636 (OUTLIER) cc_final: 0.8226 (t80) REVERT: I 59 LEU cc_start: 0.8891 (OUTLIER) cc_final: 0.8677 (mt) REVERT: I 63 TRP cc_start: 0.8577 (m-10) cc_final: 0.8019 (m-10) REVERT: I 82 ARG cc_start: 0.8128 (OUTLIER) cc_final: 0.7717 (tmm-80) REVERT: I 110 ARG cc_start: 0.7874 (OUTLIER) cc_final: 0.7405 (ttm-80) REVERT: I 129 GLN cc_start: 0.9095 (OUTLIER) cc_final: 0.8879 (mm-40) REVERT: I 157 LYS cc_start: 0.8702 (OUTLIER) cc_final: 0.8469 (mtmm) REVERT: I 192 VAL cc_start: 0.8288 (OUTLIER) cc_final: 0.7692 (m) REVERT: I 268 PHE cc_start: 0.7707 (OUTLIER) cc_final: 0.7098 (p90) REVERT: I 293 THR cc_start: 0.8748 (OUTLIER) cc_final: 0.8538 (m) REVERT: I 329 GLU cc_start: 0.7881 (tp30) cc_final: 0.7205 (tp30) REVERT: I 370 ASP cc_start: 0.8987 (t0) cc_final: 0.8343 (t0) REVERT: I 404 LYS cc_start: 0.9360 (OUTLIER) cc_final: 0.8965 (mtmt) REVERT: I 414 GLN cc_start: 0.7767 (OUTLIER) cc_final: 0.7495 (pt0) REVERT: I 442 SER cc_start: 0.9222 (m) cc_final: 0.8938 (t) REVERT: I 463 LEU cc_start: 0.7791 (OUTLIER) cc_final: 0.7584 (mp) REVERT: I 564 ILE cc_start: 0.7349 (OUTLIER) cc_final: 0.7106 (pt) REVERT: J 13 ARG cc_start: 0.8341 (OUTLIER) cc_final: 0.8004 (ptm160) REVERT: J 49 LEU cc_start: 0.8899 (OUTLIER) cc_final: 0.8444 (tm) REVERT: J 50 ARG cc_start: 0.8570 (OUTLIER) cc_final: 0.7356 (tpp80) REVERT: J 61 ASN cc_start: 0.8351 (OUTLIER) cc_final: 0.8052 (p0) REVERT: J 72 HIS cc_start: 0.8519 (t70) cc_final: 0.8218 (t70) REVERT: J 81 GLN cc_start: 0.8481 (OUTLIER) cc_final: 0.8094 (mm-40) REVERT: J 87 TYR cc_start: 0.7853 (OUTLIER) cc_final: 0.6952 (t80) REVERT: J 106 LEU cc_start: 0.9023 (tp) cc_final: 0.8591 (tp) REVERT: K 59 LEU cc_start: 0.9076 (OUTLIER) cc_final: 0.8689 (mt) REVERT: K 63 TRP cc_start: 0.8478 (m-10) cc_final: 0.8080 (m-10) REVERT: K 82 ARG cc_start: 0.8289 (OUTLIER) cc_final: 0.7795 (tmm-80) REVERT: K 130 PRO cc_start: 0.9153 (Cg_exo) cc_final: 0.8900 (Cg_endo) REVERT: K 157 LYS cc_start: 0.8685 (OUTLIER) cc_final: 0.8374 (mtmm) REVERT: K 202 GLN cc_start: 0.8107 (OUTLIER) cc_final: 0.7905 (mp10) REVERT: K 273 ASP cc_start: 0.7292 (t0) cc_final: 0.7084 (t0) REVERT: K 370 ASP cc_start: 0.8983 (t0) cc_final: 0.8613 (t0) REVERT: K 413 LYS cc_start: 0.8709 (OUTLIER) cc_final: 0.8484 (tptt) REVERT: K 429 LEU cc_start: 0.8754 (OUTLIER) cc_final: 0.8496 (tt) REVERT: K 562 LEU cc_start: 0.4868 (OUTLIER) cc_final: 0.4410 (pp) REVERT: K 564 ILE cc_start: 0.7585 (OUTLIER) cc_final: 0.7240 (pt) REVERT: L 49 LEU cc_start: 0.8860 (OUTLIER) cc_final: 0.8570 (tm) REVERT: L 50 ARG cc_start: 0.8863 (OUTLIER) cc_final: 0.7881 (tpp80) REVERT: L 72 HIS cc_start: 0.8412 (t70) cc_final: 0.7860 (t-90) REVERT: L 81 GLN cc_start: 0.8250 (OUTLIER) cc_final: 0.7934 (mm-40) REVERT: L 87 TYR cc_start: 0.7918 (OUTLIER) cc_final: 0.7239 (t80) REVERT: L 90 LEU cc_start: 0.9136 (tt) cc_final: 0.8925 (tt) REVERT: L 106 LEU cc_start: 0.9008 (tp) cc_final: 0.8506 (tp) REVERT: M 18 VAL cc_start: 0.8858 (t) cc_final: 0.8614 (t) REVERT: M 23 PHE cc_start: 0.8637 (OUTLIER) cc_final: 0.8224 (t80) REVERT: M 59 LEU cc_start: 0.8891 (OUTLIER) cc_final: 0.8675 (mt) REVERT: M 63 TRP cc_start: 0.8576 (m-10) cc_final: 0.8014 (m-10) REVERT: M 82 ARG cc_start: 0.8129 (OUTLIER) cc_final: 0.7701 (tmm-80) REVERT: M 110 ARG cc_start: 0.7874 (OUTLIER) cc_final: 0.7405 (ttm-80) REVERT: M 129 GLN cc_start: 0.9095 (OUTLIER) cc_final: 0.8877 (mm-40) REVERT: M 157 LYS cc_start: 0.8702 (OUTLIER) cc_final: 0.8465 (mtmm) REVERT: M 192 VAL cc_start: 0.8287 (OUTLIER) cc_final: 0.7689 (m) REVERT: M 268 PHE cc_start: 0.7705 (OUTLIER) cc_final: 0.7094 (p90) REVERT: M 293 THR cc_start: 0.8748 (OUTLIER) cc_final: 0.8537 (m) REVERT: M 329 GLU cc_start: 0.7881 (tp30) cc_final: 0.7205 (tp30) REVERT: M 370 ASP cc_start: 0.8987 (t0) cc_final: 0.8341 (t0) REVERT: M 404 LYS cc_start: 0.9361 (OUTLIER) cc_final: 0.8965 (mtmt) REVERT: M 414 GLN cc_start: 0.7768 (OUTLIER) cc_final: 0.7497 (pt0) REVERT: M 442 SER cc_start: 0.9219 (m) cc_final: 0.8939 (t) REVERT: M 564 ILE cc_start: 0.7349 (OUTLIER) cc_final: 0.7106 (pt) REVERT: N 13 ARG cc_start: 0.8340 (OUTLIER) cc_final: 0.7999 (ptm160) REVERT: N 49 LEU cc_start: 0.8900 (OUTLIER) cc_final: 0.8444 (tm) REVERT: N 50 ARG cc_start: 0.8572 (OUTLIER) cc_final: 0.7363 (tpp80) REVERT: N 61 ASN cc_start: 0.8351 (OUTLIER) cc_final: 0.8053 (p0) REVERT: N 72 HIS cc_start: 0.8519 (t70) cc_final: 0.8221 (t70) REVERT: N 81 GLN cc_start: 0.8480 (OUTLIER) cc_final: 0.8096 (mm-40) REVERT: N 87 TYR cc_start: 0.7851 (OUTLIER) cc_final: 0.6948 (t80) REVERT: N 106 LEU cc_start: 0.9025 (tp) cc_final: 0.8598 (tp) REVERT: O 59 LEU cc_start: 0.9076 (OUTLIER) cc_final: 0.8690 (mt) REVERT: O 63 TRP cc_start: 0.8480 (m-10) cc_final: 0.8080 (m-10) REVERT: O 82 ARG cc_start: 0.8289 (OUTLIER) cc_final: 0.7796 (tmm-80) REVERT: O 130 PRO cc_start: 0.9154 (Cg_exo) cc_final: 0.8900 (Cg_endo) REVERT: O 157 LYS cc_start: 0.8682 (OUTLIER) cc_final: 0.8369 (mtmm) REVERT: O 273 ASP cc_start: 0.7295 (t0) cc_final: 0.7094 (t0) REVERT: O 370 ASP cc_start: 0.8984 (t0) cc_final: 0.8612 (t0) REVERT: O 413 LYS cc_start: 0.8712 (OUTLIER) cc_final: 0.8487 (tptt) REVERT: O 429 LEU cc_start: 0.8754 (OUTLIER) cc_final: 0.8496 (tt) REVERT: O 562 LEU cc_start: 0.4865 (OUTLIER) cc_final: 0.4407 (pp) REVERT: O 564 ILE cc_start: 0.7584 (OUTLIER) cc_final: 0.7236 (pt) REVERT: P 49 LEU cc_start: 0.8859 (OUTLIER) cc_final: 0.8572 (tm) REVERT: P 50 ARG cc_start: 0.8865 (OUTLIER) cc_final: 0.7881 (tpp80) REVERT: P 72 HIS cc_start: 0.8412 (t70) cc_final: 0.7860 (t-90) REVERT: P 81 GLN cc_start: 0.8248 (OUTLIER) cc_final: 0.7931 (mm-40) REVERT: P 87 TYR cc_start: 0.7917 (OUTLIER) cc_final: 0.7242 (t80) REVERT: P 90 LEU cc_start: 0.9135 (tt) cc_final: 0.8922 (tt) REVERT: P 106 LEU cc_start: 0.9009 (tp) cc_final: 0.8507 (tp) REVERT: Q 18 VAL cc_start: 0.8857 (t) cc_final: 0.8590 (t) REVERT: Q 23 PHE cc_start: 0.8637 (OUTLIER) cc_final: 0.8228 (t80) REVERT: Q 59 LEU cc_start: 0.8890 (OUTLIER) cc_final: 0.8680 (mt) REVERT: Q 63 TRP cc_start: 0.8577 (m-10) cc_final: 0.8022 (m-10) REVERT: Q 82 ARG cc_start: 0.8131 (OUTLIER) cc_final: 0.7714 (tmm-80) REVERT: Q 110 ARG cc_start: 0.7871 (OUTLIER) cc_final: 0.7475 (ttm-80) REVERT: Q 129 GLN cc_start: 0.9094 (OUTLIER) cc_final: 0.8880 (mm-40) REVERT: Q 157 LYS cc_start: 0.8703 (OUTLIER) cc_final: 0.8464 (mtmm) REVERT: Q 192 VAL cc_start: 0.8288 (OUTLIER) cc_final: 0.7690 (m) REVERT: Q 268 PHE cc_start: 0.7705 (OUTLIER) cc_final: 0.7099 (p90) REVERT: Q 293 THR cc_start: 0.8749 (OUTLIER) cc_final: 0.8542 (m) REVERT: Q 329 GLU cc_start: 0.7878 (tp30) cc_final: 0.7204 (tp30) REVERT: Q 370 ASP cc_start: 0.8987 (t0) cc_final: 0.8341 (t0) REVERT: Q 404 LYS cc_start: 0.9361 (OUTLIER) cc_final: 0.8966 (mtmt) REVERT: Q 414 GLN cc_start: 0.7770 (OUTLIER) cc_final: 0.7496 (pt0) REVERT: Q 442 SER cc_start: 0.9220 (m) cc_final: 0.8937 (t) REVERT: Q 463 LEU cc_start: 0.7787 (OUTLIER) cc_final: 0.7584 (mp) REVERT: Q 564 ILE cc_start: 0.7347 (OUTLIER) cc_final: 0.7102 (pt) REVERT: R 13 ARG cc_start: 0.8339 (OUTLIER) cc_final: 0.8002 (ptm160) REVERT: R 49 LEU cc_start: 0.8900 (OUTLIER) cc_final: 0.8448 (tm) REVERT: R 50 ARG cc_start: 0.8571 (OUTLIER) cc_final: 0.7364 (tpp80) REVERT: R 61 ASN cc_start: 0.8351 (OUTLIER) cc_final: 0.8053 (p0) REVERT: R 72 HIS cc_start: 0.8527 (t70) cc_final: 0.8225 (t70) REVERT: R 81 GLN cc_start: 0.8479 (OUTLIER) cc_final: 0.8094 (mm-40) REVERT: R 87 TYR cc_start: 0.7852 (OUTLIER) cc_final: 0.6946 (t80) REVERT: R 106 LEU cc_start: 0.9026 (tp) cc_final: 0.8598 (tp) REVERT: S 59 LEU cc_start: 0.9078 (OUTLIER) cc_final: 0.8702 (mt) REVERT: S 63 TRP cc_start: 0.8479 (m-10) cc_final: 0.8090 (m-10) REVERT: S 82 ARG cc_start: 0.8286 (OUTLIER) cc_final: 0.7577 (tmm-80) REVERT: S 130 PRO cc_start: 0.9153 (Cg_exo) cc_final: 0.8903 (Cg_endo) REVERT: S 145 LYS cc_start: 0.8627 (tttt) cc_final: 0.8423 (ttpt) REVERT: S 157 LYS cc_start: 0.8682 (OUTLIER) cc_final: 0.8372 (mtmm) REVERT: S 202 GLN cc_start: 0.8107 (OUTLIER) cc_final: 0.7894 (mp10) REVERT: S 370 ASP cc_start: 0.8985 (t0) cc_final: 0.8614 (t0) REVERT: S 413 LYS cc_start: 0.8713 (OUTLIER) cc_final: 0.8478 (tptt) REVERT: S 429 LEU cc_start: 0.8754 (OUTLIER) cc_final: 0.8497 (tt) REVERT: S 562 LEU cc_start: 0.4869 (OUTLIER) cc_final: 0.4408 (pp) REVERT: S 564 ILE cc_start: 0.7584 (OUTLIER) cc_final: 0.7243 (pt) REVERT: T 49 LEU cc_start: 0.8857 (OUTLIER) cc_final: 0.8565 (tm) REVERT: T 50 ARG cc_start: 0.8865 (OUTLIER) cc_final: 0.7878 (tpp80) REVERT: T 72 HIS cc_start: 0.8411 (t70) cc_final: 0.7861 (t-90) REVERT: T 81 GLN cc_start: 0.8252 (OUTLIER) cc_final: 0.7932 (mm-40) REVERT: T 87 TYR cc_start: 0.7916 (OUTLIER) cc_final: 0.7246 (t80) REVERT: T 90 LEU cc_start: 0.9137 (tt) cc_final: 0.8925 (tt) REVERT: T 106 LEU cc_start: 0.9006 (tp) cc_final: 0.8492 (tp) REVERT: U 18 VAL cc_start: 0.8862 (t) cc_final: 0.8585 (t) REVERT: U 23 PHE cc_start: 0.8638 (OUTLIER) cc_final: 0.8231 (t80) REVERT: U 59 LEU cc_start: 0.8893 (OUTLIER) cc_final: 0.8692 (mt) REVERT: U 63 TRP cc_start: 0.8577 (m-10) cc_final: 0.8021 (m-10) REVERT: U 82 ARG cc_start: 0.8131 (OUTLIER) cc_final: 0.7738 (tmm-80) REVERT: U 110 ARG cc_start: 0.7872 (OUTLIER) cc_final: 0.7479 (ttm-80) REVERT: U 129 GLN cc_start: 0.9095 (OUTLIER) cc_final: 0.8875 (mm-40) REVERT: U 157 LYS cc_start: 0.8703 (OUTLIER) cc_final: 0.8472 (mtmm) REVERT: U 192 VAL cc_start: 0.8289 (OUTLIER) cc_final: 0.7700 (m) REVERT: U 268 PHE cc_start: 0.7705 (OUTLIER) cc_final: 0.7107 (p90) REVERT: U 293 THR cc_start: 0.8748 (OUTLIER) cc_final: 0.8547 (m) REVERT: U 329 GLU cc_start: 0.7878 (tp30) cc_final: 0.7201 (tp30) REVERT: U 370 ASP cc_start: 0.8986 (t0) cc_final: 0.8346 (t0) REVERT: U 404 LYS cc_start: 0.9361 (OUTLIER) cc_final: 0.8968 (mtmt) REVERT: U 414 GLN cc_start: 0.7769 (OUTLIER) cc_final: 0.7500 (pt0) REVERT: U 442 SER cc_start: 0.9221 (m) cc_final: 0.8937 (t) REVERT: U 463 LEU cc_start: 0.7792 (OUTLIER) cc_final: 0.7587 (mp) REVERT: U 564 ILE cc_start: 0.7347 (OUTLIER) cc_final: 0.7104 (pt) REVERT: V 13 ARG cc_start: 0.8339 (OUTLIER) cc_final: 0.7994 (ptm160) REVERT: V 49 LEU cc_start: 0.8901 (OUTLIER) cc_final: 0.8438 (tm) REVERT: V 50 ARG cc_start: 0.8571 (OUTLIER) cc_final: 0.7360 (tpp80) REVERT: V 61 ASN cc_start: 0.8351 (OUTLIER) cc_final: 0.8043 (p0) REVERT: V 72 HIS cc_start: 0.8526 (t70) cc_final: 0.8229 (t70) REVERT: V 81 GLN cc_start: 0.8478 (OUTLIER) cc_final: 0.8099 (mm-40) REVERT: V 87 TYR cc_start: 0.7852 (OUTLIER) cc_final: 0.6947 (t80) REVERT: V 106 LEU cc_start: 0.9025 (tp) cc_final: 0.8590 (tp) REVERT: W 59 LEU cc_start: 0.9077 (OUTLIER) cc_final: 0.8704 (mt) REVERT: W 63 TRP cc_start: 0.8480 (m-10) cc_final: 0.8091 (m-10) REVERT: W 82 ARG cc_start: 0.8287 (OUTLIER) cc_final: 0.7581 (tmm-80) REVERT: W 130 PRO cc_start: 0.9154 (Cg_exo) cc_final: 0.8902 (Cg_endo) REVERT: W 157 LYS cc_start: 0.8682 (OUTLIER) cc_final: 0.8367 (mtmm) REVERT: W 202 GLN cc_start: 0.8110 (OUTLIER) cc_final: 0.7893 (mp10) REVERT: W 370 ASP cc_start: 0.8984 (t0) cc_final: 0.8614 (t0) REVERT: W 413 LYS cc_start: 0.8710 (OUTLIER) cc_final: 0.8475 (tptt) REVERT: W 429 LEU cc_start: 0.8752 (OUTLIER) cc_final: 0.8495 (tt) REVERT: W 562 LEU cc_start: 0.4869 (OUTLIER) cc_final: 0.4404 (pp) REVERT: W 564 ILE cc_start: 0.7585 (OUTLIER) cc_final: 0.7237 (pt) REVERT: X 49 LEU cc_start: 0.8858 (OUTLIER) cc_final: 0.8565 (tm) REVERT: X 50 ARG cc_start: 0.8865 (OUTLIER) cc_final: 0.7878 (tpp80) REVERT: X 72 HIS cc_start: 0.8410 (t70) cc_final: 0.7860 (t-90) REVERT: X 81 GLN cc_start: 0.8250 (OUTLIER) cc_final: 0.7930 (mm-40) REVERT: X 87 TYR cc_start: 0.7914 (OUTLIER) cc_final: 0.7248 (t80) REVERT: X 90 LEU cc_start: 0.9136 (tt) cc_final: 0.8926 (tt) REVERT: X 106 LEU cc_start: 0.9007 (tp) cc_final: 0.8491 (tp) REVERT: Y 18 VAL cc_start: 0.8856 (t) cc_final: 0.8591 (t) REVERT: Y 23 PHE cc_start: 0.8637 (OUTLIER) cc_final: 0.8230 (t80) REVERT: Y 59 LEU cc_start: 0.8892 (OUTLIER) cc_final: 0.8688 (mt) REVERT: Y 63 TRP cc_start: 0.8577 (m-10) cc_final: 0.8020 (m-10) REVERT: Y 82 ARG cc_start: 0.8131 (OUTLIER) cc_final: 0.7741 (tmm-80) REVERT: Y 110 ARG cc_start: 0.7872 (OUTLIER) cc_final: 0.7482 (ttm-80) REVERT: Y 129 GLN cc_start: 0.9095 (OUTLIER) cc_final: 0.8875 (mm-40) REVERT: Y 157 LYS cc_start: 0.8702 (OUTLIER) cc_final: 0.8471 (mtmm) REVERT: Y 192 VAL cc_start: 0.8287 (OUTLIER) cc_final: 0.7700 (m) REVERT: Y 268 PHE cc_start: 0.7705 (OUTLIER) cc_final: 0.7104 (p90) REVERT: Y 293 THR cc_start: 0.8749 (OUTLIER) cc_final: 0.8547 (m) REVERT: Y 329 GLU cc_start: 0.7879 (tp30) cc_final: 0.7201 (tp30) REVERT: Y 370 ASP cc_start: 0.8986 (t0) cc_final: 0.8344 (t0) REVERT: Y 404 LYS cc_start: 0.9361 (OUTLIER) cc_final: 0.8968 (mtmt) REVERT: Y 414 GLN cc_start: 0.7766 (OUTLIER) cc_final: 0.7497 (pt0) REVERT: Y 442 SER cc_start: 0.9220 (m) cc_final: 0.8939 (t) REVERT: Y 463 LEU cc_start: 0.7793 (OUTLIER) cc_final: 0.7591 (mp) REVERT: Y 564 ILE cc_start: 0.7350 (OUTLIER) cc_final: 0.7104 (pt) REVERT: Z 13 ARG cc_start: 0.8340 (OUTLIER) cc_final: 0.7992 (ptm160) REVERT: Z 49 LEU cc_start: 0.8901 (OUTLIER) cc_final: 0.8440 (tm) REVERT: Z 50 ARG cc_start: 0.8571 (OUTLIER) cc_final: 0.7363 (tpp80) REVERT: Z 61 ASN cc_start: 0.8350 (OUTLIER) cc_final: 0.8046 (p0) REVERT: Z 72 HIS cc_start: 0.8519 (t70) cc_final: 0.8224 (t70) REVERT: Z 81 GLN cc_start: 0.8479 (OUTLIER) cc_final: 0.8099 (mm-40) REVERT: Z 87 TYR cc_start: 0.7854 (OUTLIER) cc_final: 0.6947 (t80) REVERT: Z 106 LEU cc_start: 0.9026 (tp) cc_final: 0.8589 (tp) REVERT: a 59 LEU cc_start: 0.9077 (OUTLIER) cc_final: 0.8703 (mt) REVERT: a 63 TRP cc_start: 0.8479 (m-10) cc_final: 0.8090 (m-10) REVERT: a 82 ARG cc_start: 0.8286 (OUTLIER) cc_final: 0.7577 (tmm-80) REVERT: a 130 PRO cc_start: 0.9153 (Cg_exo) cc_final: 0.8901 (Cg_endo) REVERT: a 157 LYS cc_start: 0.8683 (OUTLIER) cc_final: 0.8371 (mtmm) REVERT: a 202 GLN cc_start: 0.8107 (OUTLIER) cc_final: 0.7896 (mp10) REVERT: a 370 ASP cc_start: 0.8982 (t0) cc_final: 0.8613 (t0) REVERT: a 413 LYS cc_start: 0.8709 (OUTLIER) cc_final: 0.8474 (tptt) REVERT: a 429 LEU cc_start: 0.8754 (OUTLIER) cc_final: 0.8495 (tt) REVERT: a 562 LEU cc_start: 0.4869 (OUTLIER) cc_final: 0.4413 (pp) REVERT: a 564 ILE cc_start: 0.7586 (OUTLIER) cc_final: 0.7242 (pt) REVERT: b 49 LEU cc_start: 0.8857 (OUTLIER) cc_final: 0.8564 (tm) REVERT: b 50 ARG cc_start: 0.8864 (OUTLIER) cc_final: 0.7878 (tpp80) REVERT: b 72 HIS cc_start: 0.8411 (t70) cc_final: 0.7861 (t-90) REVERT: b 81 GLN cc_start: 0.8250 (OUTLIER) cc_final: 0.7930 (mm-40) REVERT: b 87 TYR cc_start: 0.7917 (OUTLIER) cc_final: 0.7245 (t80) REVERT: b 90 LEU cc_start: 0.9136 (tt) cc_final: 0.8927 (tt) REVERT: b 106 LEU cc_start: 0.9008 (tp) cc_final: 0.8492 (tp) REVERT: c 18 VAL cc_start: 0.8858 (t) cc_final: 0.8598 (t) REVERT: c 23 PHE cc_start: 0.8637 (OUTLIER) cc_final: 0.8231 (t80) REVERT: c 59 LEU cc_start: 0.8892 (OUTLIER) cc_final: 0.8689 (mt) REVERT: c 63 TRP cc_start: 0.8578 (m-10) cc_final: 0.8022 (m-10) REVERT: c 82 ARG cc_start: 0.8131 (OUTLIER) cc_final: 0.7739 (tmm-80) REVERT: c 110 ARG cc_start: 0.7873 (OUTLIER) cc_final: 0.7481 (ttm-80) REVERT: c 129 GLN cc_start: 0.9095 (OUTLIER) cc_final: 0.8875 (mm-40) REVERT: c 157 LYS cc_start: 0.8701 (OUTLIER) cc_final: 0.8470 (mtmm) REVERT: c 192 VAL cc_start: 0.8288 (OUTLIER) cc_final: 0.7701 (m) REVERT: c 268 PHE cc_start: 0.7706 (OUTLIER) cc_final: 0.7108 (p90) REVERT: c 329 GLU cc_start: 0.7881 (tp30) cc_final: 0.7203 (tp30) REVERT: c 370 ASP cc_start: 0.8986 (t0) cc_final: 0.8343 (t0) REVERT: c 404 LYS cc_start: 0.9359 (OUTLIER) cc_final: 0.8967 (mtmt) REVERT: c 414 GLN cc_start: 0.7767 (OUTLIER) cc_final: 0.7499 (pt0) REVERT: c 442 SER cc_start: 0.9221 (m) cc_final: 0.8939 (t) REVERT: c 463 LEU cc_start: 0.7792 (OUTLIER) cc_final: 0.7587 (mp) REVERT: c 564 ILE cc_start: 0.7351 (OUTLIER) cc_final: 0.7105 (pt) REVERT: d 13 ARG cc_start: 0.8339 (OUTLIER) cc_final: 0.7989 (ptm160) REVERT: d 49 LEU cc_start: 0.8900 (OUTLIER) cc_final: 0.8437 (tm) REVERT: d 50 ARG cc_start: 0.8571 (OUTLIER) cc_final: 0.7356 (tpp80) REVERT: d 61 ASN cc_start: 0.8349 (OUTLIER) cc_final: 0.8045 (p0) REVERT: d 72 HIS cc_start: 0.8519 (t70) cc_final: 0.8224 (t70) REVERT: d 81 GLN cc_start: 0.8479 (OUTLIER) cc_final: 0.8098 (mm-40) REVERT: d 87 TYR cc_start: 0.7854 (OUTLIER) cc_final: 0.6950 (t80) REVERT: d 106 LEU cc_start: 0.9025 (tp) cc_final: 0.8593 (tp) REVERT: e 59 LEU cc_start: 0.9079 (OUTLIER) cc_final: 0.8692 (mt) REVERT: e 63 TRP cc_start: 0.8481 (m-10) cc_final: 0.8090 (m-10) REVERT: e 82 ARG cc_start: 0.8287 (OUTLIER) cc_final: 0.7579 (tmm-80) REVERT: e 130 PRO cc_start: 0.9153 (Cg_exo) cc_final: 0.8905 (Cg_endo) REVERT: e 157 LYS cc_start: 0.8685 (OUTLIER) cc_final: 0.8366 (mtmm) REVERT: e 202 GLN cc_start: 0.8109 (OUTLIER) cc_final: 0.7894 (mp10) REVERT: e 273 ASP cc_start: 0.7294 (t0) cc_final: 0.7086 (t0) REVERT: e 370 ASP cc_start: 0.8983 (t0) cc_final: 0.8614 (t0) REVERT: e 413 LYS cc_start: 0.8709 (OUTLIER) cc_final: 0.8482 (tptt) REVERT: e 429 LEU cc_start: 0.8756 (OUTLIER) cc_final: 0.8499 (tt) REVERT: e 562 LEU cc_start: 0.4869 (OUTLIER) cc_final: 0.4411 (pp) REVERT: e 564 ILE cc_start: 0.7585 (OUTLIER) cc_final: 0.7238 (pt) REVERT: f 49 LEU cc_start: 0.8859 (OUTLIER) cc_final: 0.8570 (tm) REVERT: f 50 ARG cc_start: 0.8864 (OUTLIER) cc_final: 0.7876 (tpp80) REVERT: f 72 HIS cc_start: 0.8412 (t70) cc_final: 0.7861 (t-90) REVERT: f 81 GLN cc_start: 0.8251 (OUTLIER) cc_final: 0.7930 (mm-40) REVERT: f 87 TYR cc_start: 0.7919 (OUTLIER) cc_final: 0.7251 (t80) REVERT: f 90 LEU cc_start: 0.9136 (tt) cc_final: 0.8927 (tt) REVERT: f 106 LEU cc_start: 0.9008 (tp) cc_final: 0.8495 (tp) outliers start: 2832 outliers final: 704 residues processed: 5424 average time/residue: 1.0462 time to fit residues: 9716.4833 Evaluate side-chains 3287 residues out of total 9792 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 948 poor density : 2339 time to evaluate : 8.493 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 160 random chunks: chunk 135 optimal weight: 3.9990 chunk 121 optimal weight: 0.9990 chunk 67 optimal weight: 3.9990 chunk 41 optimal weight: 0.9980 chunk 81 optimal weight: 0.9980 chunk 64 optimal weight: 8.9990 chunk 125 optimal weight: 8.9990 chunk 48 optimal weight: 0.4980 chunk 76 optimal weight: 2.9990 chunk 93 optimal weight: 7.9990 chunk 145 optimal weight: 0.0870 overall best weight: 0.7160 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 74 GLN A 98 GLN A 109 GLN ** A 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 171 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 216 ASN A 222 HIS A 225 GLN A 246 ASN A 340 ASN A 345 ASN ** A 403 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 440 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 446 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 480 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 580 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 17 HIS B 53 GLN B 98 ASN C 98 GLN C 109 GLN ** C 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 216 ASN C 222 HIS C 225 GLN ** C 340 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 403 ASN ** C 440 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 446 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 480 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 520 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 580 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 17 HIS D 21 ASN D 53 GLN D 98 ASN E 74 GLN E 98 GLN E 109 GLN ** E 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 171 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 216 ASN E 222 HIS E 225 GLN E 246 ASN ** E 340 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 345 ASN ** E 403 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 440 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 446 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 480 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 580 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 17 HIS F 41 GLN F 53 GLN F 98 ASN G 98 GLN G 109 GLN ** G 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 216 ASN G 222 HIS G 225 GLN ** G 340 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 403 ASN ** G 440 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 446 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 480 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 580 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 17 HIS H 21 ASN H 53 GLN H 98 ASN I 74 GLN I 98 GLN I 109 GLN ** I 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 171 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 216 ASN I 222 HIS I 225 GLN I 246 ASN I 340 ASN I 345 ASN ** I 403 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 440 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 446 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 480 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 580 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 17 HIS J 53 GLN J 98 ASN K 98 GLN K 109 GLN ** K 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 216 ASN K 222 HIS ** K 340 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 403 ASN ** K 440 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 446 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 480 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 580 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 17 HIS L 21 ASN L 53 GLN L 98 ASN M 74 GLN M 98 GLN M 109 GLN ** M 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 171 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 216 ASN M 222 HIS M 225 GLN M 246 ASN M 340 ASN M 345 ASN ** M 403 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 440 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 446 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 480 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 580 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 17 HIS N 53 GLN N 98 ASN O 98 GLN O 109 GLN ** O 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 216 ASN O 222 HIS O 225 GLN ** O 340 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 403 ASN ** O 440 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 446 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 480 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 580 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 17 HIS P 21 ASN P 53 GLN P 98 ASN Q 98 GLN Q 109 GLN ** Q 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 171 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 216 ASN Q 222 HIS Q 225 GLN Q 246 ASN ** Q 340 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 345 ASN ** Q 403 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 440 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 446 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 480 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 580 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 17 HIS R 41 GLN R 53 GLN R 98 ASN S 98 GLN S 109 GLN ** S 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 216 ASN S 222 HIS S 225 GLN ** S 340 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 403 ASN ** S 440 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 446 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 480 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 580 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 17 HIS T 21 ASN T 53 GLN T 98 ASN U 98 GLN U 109 GLN ** U 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 171 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 216 ASN U 222 HIS U 225 GLN U 246 ASN ** U 340 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** U 345 ASN ** U 403 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 440 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 446 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 480 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 580 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 17 HIS V 41 GLN V 53 GLN V 98 ASN W 98 GLN W 109 GLN ** W 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 216 ASN W 222 HIS W 225 GLN ** W 340 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** W 403 ASN ** W 440 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 446 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 480 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 580 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** X 17 HIS X 21 ASN X 53 GLN X 98 ASN Y 98 GLN Y 109 GLN ** Y 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 171 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 216 ASN Y 222 HIS Y 225 GLN Y 246 ASN Y 340 ASN Y 345 ASN ** Y 403 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 440 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 446 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 480 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 580 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 17 HIS Z 41 GLN Z 53 GLN Z 98 ASN a 98 GLN a 109 GLN ** a 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 216 ASN a 222 HIS a 225 GLN ** a 340 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** a 403 ASN ** a 440 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 446 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 480 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 580 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 17 HIS b 21 ASN b 53 GLN b 98 ASN c 98 GLN c 109 GLN ** c 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 171 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 216 ASN c 222 HIS c 225 GLN c 246 ASN c 340 ASN c 345 ASN ** c 403 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 440 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 446 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 480 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 580 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 17 HIS d 53 GLN d 98 ASN e 98 GLN e 109 GLN ** e 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** e 216 ASN e 222 HIS ** e 340 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e 403 ASN ** e 440 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 446 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 480 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 580 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** f 17 HIS f 21 ASN f 53 GLN f 98 ASN Total number of N/Q/H flips: 171 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6816 moved from start: 0.4724 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.094 127584 Z= 0.309 Angle : 0.989 15.077 173328 Z= 0.482 Chirality : 0.050 0.416 21440 Planarity : 0.007 0.078 22432 Dihedral : 7.373 130.322 19088 Min Nonbonded Distance : 2.053 Molprobity Statistics. All-atom Clashscore : 27.43 Ramachandran Plot: Outliers : 0.16 % Allowed : 5.56 % Favored : 94.28 % Rotamer: Outliers : 1.76 % Allowed : 7.90 % Favored : 90.34 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.16 % 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: -2.74 (0.08), residues: 10096 helix: -1.23 (0.06), residues: 5728 sheet: -1.74 (0.19), residues: 416 loop : -2.61 (0.09), residues: 3952 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.002 TRP e 159 HIS 0.015 0.002 HIS S 440 PHE 0.047 0.005 PHE M 494 TYR 0.057 0.004 TYR G 426 ARG 0.010 0.001 ARG M 488 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 20192 Ramachandran restraints generated. 10096 Oldfield, 0 Emsley, 10096 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 20192 Ramachandran restraints generated. 10096 Oldfield, 0 Emsley, 10096 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3529 residues out of total 9792 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 168 poor density : 3361 time to evaluate : 8.579 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 70 GLU cc_start: 0.7244 (mm-30) cc_final: 0.6813 (tp30) REVERT: A 92 ILE cc_start: 0.8230 (mt) cc_final: 0.7982 (mt) REVERT: A 164 VAL cc_start: 0.9293 (m) cc_final: 0.8958 (p) REVERT: A 196 LEU cc_start: 0.9291 (mm) cc_final: 0.9084 (mm) REVERT: A 199 LEU cc_start: 0.8600 (tt) cc_final: 0.8224 (tt) REVERT: A 200 LEU cc_start: 0.8383 (tp) cc_final: 0.8099 (tp) REVERT: A 290 MET cc_start: 0.8686 (mmp) cc_final: 0.7994 (mmp) REVERT: A 298 LYS cc_start: 0.9149 (ptmt) cc_final: 0.8803 (mttt) REVERT: A 329 GLU cc_start: 0.8115 (tp30) cc_final: 0.7726 (tp30) REVERT: A 370 ASP cc_start: 0.8712 (t0) cc_final: 0.7316 (t0) REVERT: A 442 SER cc_start: 0.9168 (m) cc_final: 0.8756 (p) REVERT: A 464 ASP cc_start: 0.7793 (t70) cc_final: 0.7540 (t70) REVERT: A 533 PRO cc_start: 0.3278 (Cg_exo) cc_final: 0.2635 (Cg_endo) REVERT: B 72 HIS cc_start: 0.7342 (t70) cc_final: 0.7017 (t70) REVERT: C 59 LEU cc_start: 0.8529 (tt) cc_final: 0.8282 (tt) REVERT: C 63 TRP cc_start: 0.8573 (m-10) cc_final: 0.8019 (m-10) REVERT: C 92 ILE cc_start: 0.8518 (mt) cc_final: 0.8237 (mt) REVERT: C 101 MET cc_start: 0.8657 (tmm) cc_final: 0.8175 (tmm) REVERT: C 140 GLU cc_start: 0.8192 (OUTLIER) cc_final: 0.7953 (mt-10) REVERT: C 183 LEU cc_start: 0.7430 (mt) cc_final: 0.7201 (mt) REVERT: C 196 LEU cc_start: 0.9216 (mm) cc_final: 0.8987 (mm) REVERT: C 249 ASN cc_start: 0.8285 (p0) cc_final: 0.7971 (t0) REVERT: C 342 LYS cc_start: 0.8962 (ptmt) cc_final: 0.8674 (ptpp) REVERT: C 370 ASP cc_start: 0.8906 (t0) cc_final: 0.7740 (t0) REVERT: D 49 LEU cc_start: 0.8216 (mm) cc_final: 0.7846 (tp) REVERT: D 91 ILE cc_start: 0.9200 (mt) cc_final: 0.8877 (mt) REVERT: E 70 GLU cc_start: 0.7249 (mm-30) cc_final: 0.6819 (tp30) REVERT: E 92 ILE cc_start: 0.8237 (mt) cc_final: 0.7985 (mt) REVERT: E 164 VAL cc_start: 0.9294 (m) cc_final: 0.8933 (p) REVERT: E 196 LEU cc_start: 0.9292 (mm) cc_final: 0.9075 (mm) REVERT: E 199 LEU cc_start: 0.8596 (tt) cc_final: 0.8237 (tt) REVERT: E 200 LEU cc_start: 0.8379 (tp) cc_final: 0.8086 (tp) REVERT: E 290 MET cc_start: 0.8691 (mmp) cc_final: 0.7998 (mmp) REVERT: E 298 LYS cc_start: 0.9149 (ptmt) cc_final: 0.8802 (mttt) REVERT: E 329 GLU cc_start: 0.8117 (tp30) cc_final: 0.7728 (tp30) REVERT: E 370 ASP cc_start: 0.8717 (t0) cc_final: 0.7332 (t0) REVERT: E 442 SER cc_start: 0.9166 (m) cc_final: 0.8756 (p) REVERT: E 464 ASP cc_start: 0.7796 (t70) cc_final: 0.7534 (t70) REVERT: E 533 PRO cc_start: 0.3275 (Cg_exo) cc_final: 0.2621 (Cg_endo) REVERT: F 72 HIS cc_start: 0.7342 (t70) cc_final: 0.7009 (t70) REVERT: G 59 LEU cc_start: 0.8526 (tt) cc_final: 0.8277 (tt) REVERT: G 63 TRP cc_start: 0.8576 (m-10) cc_final: 0.8028 (m-10) REVERT: G 92 ILE cc_start: 0.8514 (mt) cc_final: 0.8233 (mt) REVERT: G 101 MET cc_start: 0.8656 (tmm) cc_final: 0.8178 (tmm) REVERT: G 140 GLU cc_start: 0.8291 (OUTLIER) cc_final: 0.8049 (mt-10) REVERT: G 196 LEU cc_start: 0.9211 (mm) cc_final: 0.8960 (mm) REVERT: G 249 ASN cc_start: 0.8266 (p0) cc_final: 0.7972 (t0) REVERT: G 342 LYS cc_start: 0.8963 (ptmt) cc_final: 0.8675 (ptpp) REVERT: G 368 MET cc_start: 0.6256 (tpt) cc_final: 0.6050 (tpt) REVERT: G 370 ASP cc_start: 0.8904 (t0) cc_final: 0.7737 (t0) REVERT: G 404 LYS cc_start: 0.9293 (mmpt) cc_final: 0.8956 (pttt) REVERT: H 49 LEU cc_start: 0.8221 (mm) cc_final: 0.7842 (tp) REVERT: H 91 ILE cc_start: 0.9203 (mt) cc_final: 0.8880 (mt) REVERT: I 70 GLU cc_start: 0.7254 (mm-30) cc_final: 0.6833 (tp30) REVERT: I 92 ILE cc_start: 0.8230 (mt) cc_final: 0.7974 (mt) REVERT: I 164 VAL cc_start: 0.9294 (m) cc_final: 0.8940 (p) REVERT: I 196 LEU cc_start: 0.9293 (mm) cc_final: 0.9080 (mm) REVERT: I 199 LEU cc_start: 0.8598 (tt) cc_final: 0.8212 (tt) REVERT: I 200 LEU cc_start: 0.8380 (tp) cc_final: 0.8089 (tp) REVERT: I 290 MET cc_start: 0.8689 (mmp) cc_final: 0.7994 (mmp) REVERT: I 298 LYS cc_start: 0.9150 (ptmt) cc_final: 0.8805 (mttt) REVERT: I 329 GLU cc_start: 0.8115 (tp30) cc_final: 0.7735 (tp30) REVERT: I 370 ASP cc_start: 0.8713 (t0) cc_final: 0.7327 (t0) REVERT: I 442 SER cc_start: 0.9167 (m) cc_final: 0.8756 (p) REVERT: I 464 ASP cc_start: 0.7793 (t70) cc_final: 0.7536 (t70) REVERT: I 533 PRO cc_start: 0.3269 (Cg_exo) cc_final: 0.2618 (Cg_endo) REVERT: J 72 HIS cc_start: 0.7344 (t70) cc_final: 0.7021 (t70) REVERT: K 59 LEU cc_start: 0.8525 (tt) cc_final: 0.8277 (tt) REVERT: K 63 TRP cc_start: 0.8576 (m-10) cc_final: 0.8033 (m-10) REVERT: K 92 ILE cc_start: 0.8514 (mt) cc_final: 0.8234 (mt) REVERT: K 101 MET cc_start: 0.8665 (tmm) cc_final: 0.8174 (tmm) REVERT: K 140 GLU cc_start: 0.8292 (OUTLIER) cc_final: 0.8052 (mt-10) REVERT: K 172 CYS cc_start: 0.8117 (t) cc_final: 0.7916 (t) REVERT: K 196 LEU cc_start: 0.9212 (mm) cc_final: 0.8960 (mm) REVERT: K 249 ASN cc_start: 0.8270 (p0) cc_final: 0.7980 (t0) REVERT: K 342 LYS cc_start: 0.8961 (ptmt) cc_final: 0.8674 (ptpp) REVERT: K 370 ASP cc_start: 0.8905 (t0) cc_final: 0.7735 (t0) REVERT: L 49 LEU cc_start: 0.8219 (mm) cc_final: 0.7840 (tp) REVERT: L 91 ILE cc_start: 0.9200 (mt) cc_final: 0.8883 (mt) REVERT: M 70 GLU cc_start: 0.7248 (mm-30) cc_final: 0.6821 (tp30) REVERT: M 92 ILE cc_start: 0.8230 (mt) cc_final: 0.7983 (mt) REVERT: M 164 VAL cc_start: 0.9294 (m) cc_final: 0.8937 (p) REVERT: M 196 LEU cc_start: 0.9293 (mm) cc_final: 0.9077 (mm) REVERT: M 199 LEU cc_start: 0.8597 (tt) cc_final: 0.8215 (tt) REVERT: M 200 LEU cc_start: 0.8384 (tp) cc_final: 0.8090 (tp) REVERT: M 290 MET cc_start: 0.8693 (mmp) cc_final: 0.7995 (mmp) REVERT: M 298 LYS cc_start: 0.9151 (ptmt) cc_final: 0.8802 (mttt) REVERT: M 329 GLU cc_start: 0.8116 (tp30) cc_final: 0.7719 (tp30) REVERT: M 370 ASP cc_start: 0.8713 (t0) cc_final: 0.7326 (t0) REVERT: M 442 SER cc_start: 0.9167 (m) cc_final: 0.8758 (p) REVERT: M 464 ASP cc_start: 0.7736 (t70) cc_final: 0.7478 (t70) REVERT: M 533 PRO cc_start: 0.3271 (Cg_exo) cc_final: 0.2618 (Cg_endo) REVERT: N 72 HIS cc_start: 0.7343 (t70) cc_final: 0.7021 (t70) REVERT: O 59 LEU cc_start: 0.8527 (tt) cc_final: 0.8278 (tt) REVERT: O 63 TRP cc_start: 0.8573 (m-10) cc_final: 0.8022 (m-10) REVERT: O 92 ILE cc_start: 0.8509 (mt) cc_final: 0.8239 (mt) REVERT: O 101 MET cc_start: 0.8664 (tmm) cc_final: 0.8177 (tmm) REVERT: O 140 GLU cc_start: 0.8290 (OUTLIER) cc_final: 0.8048 (mt-10) REVERT: O 183 LEU cc_start: 0.7432 (mt) cc_final: 0.7203 (mt) REVERT: O 196 LEU cc_start: 0.9219 (mm) cc_final: 0.8993 (mm) REVERT: O 249 ASN cc_start: 0.8267 (p0) cc_final: 0.7971 (t0) REVERT: O 342 LYS cc_start: 0.8962 (ptmt) cc_final: 0.8679 (ptpp) REVERT: O 370 ASP cc_start: 0.8906 (t0) cc_final: 0.7737 (t0) REVERT: O 404 LYS cc_start: 0.9291 (mmpt) cc_final: 0.8955 (pttt) REVERT: P 49 LEU cc_start: 0.8221 (mm) cc_final: 0.7846 (tp) REVERT: P 91 ILE cc_start: 0.9200 (mt) cc_final: 0.8881 (mt) REVERT: Q 70 GLU cc_start: 0.7367 (mm-30) cc_final: 0.6583 (tp30) REVERT: Q 92 ILE cc_start: 0.8210 (mt) cc_final: 0.7985 (mt) REVERT: Q 164 VAL cc_start: 0.9303 (m) cc_final: 0.8925 (p) REVERT: Q 199 LEU cc_start: 0.8602 (tt) cc_final: 0.8227 (tt) REVERT: Q 200 LEU cc_start: 0.8349 (tp) cc_final: 0.8075 (tp) REVERT: Q 290 MET cc_start: 0.8693 (mmp) cc_final: 0.8017 (mmp) REVERT: Q 298 LYS cc_start: 0.9152 (ptmt) cc_final: 0.8803 (mttt) REVERT: Q 329 GLU cc_start: 0.8109 (tp30) cc_final: 0.7728 (tp30) REVERT: Q 370 ASP cc_start: 0.8706 (t0) cc_final: 0.7352 (t0) REVERT: Q 442 SER cc_start: 0.9167 (m) cc_final: 0.8754 (p) REVERT: Q 464 ASP cc_start: 0.7787 (t70) cc_final: 0.7522 (t70) REVERT: Q 533 PRO cc_start: 0.3276 (Cg_exo) cc_final: 0.2615 (Cg_endo) REVERT: R 72 HIS cc_start: 0.7345 (t70) cc_final: 0.7020 (t70) REVERT: S 14 ASP cc_start: 0.5424 (t70) cc_final: 0.5196 (t70) REVERT: S 59 LEU cc_start: 0.8536 (tt) cc_final: 0.8293 (tt) REVERT: S 63 TRP cc_start: 0.8576 (m-10) cc_final: 0.8038 (m-10) REVERT: S 92 ILE cc_start: 0.8500 (mt) cc_final: 0.8223 (mt) REVERT: S 101 MET cc_start: 0.8651 (tmm) cc_final: 0.8156 (tmm) REVERT: S 140 GLU cc_start: 0.8190 (OUTLIER) cc_final: 0.7975 (mt-10) REVERT: S 196 LEU cc_start: 0.9210 (mm) cc_final: 0.8960 (mm) REVERT: S 249 ASN cc_start: 0.8273 (p0) cc_final: 0.7984 (t0) REVERT: S 342 LYS cc_start: 0.8964 (ptmt) cc_final: 0.8676 (ptpp) REVERT: S 370 ASP cc_start: 0.8906 (t0) cc_final: 0.7744 (t0) REVERT: T 49 LEU cc_start: 0.8206 (mm) cc_final: 0.7833 (tp) REVERT: U 70 GLU cc_start: 0.7364 (mm-30) cc_final: 0.6577 (tp30) REVERT: U 92 ILE cc_start: 0.8203 (mt) cc_final: 0.7983 (mt) REVERT: U 164 VAL cc_start: 0.9303 (m) cc_final: 0.8962 (p) REVERT: U 199 LEU cc_start: 0.8603 (tt) cc_final: 0.8199 (tt) REVERT: U 200 LEU cc_start: 0.8350 (tp) cc_final: 0.8083 (tp) REVERT: U 290 MET cc_start: 0.8684 (mmp) cc_final: 0.8011 (mmp) REVERT: U 298 LYS cc_start: 0.9151 (ptmt) cc_final: 0.8809 (mttt) REVERT: U 329 GLU cc_start: 0.8112 (tp30) cc_final: 0.7723 (tp30) REVERT: U 368 MET cc_start: 0.5757 (tpt) cc_final: 0.5557 (tpt) REVERT: U 370 ASP cc_start: 0.8705 (t0) cc_final: 0.7322 (t0) REVERT: U 442 SER cc_start: 0.9169 (m) cc_final: 0.8753 (p) REVERT: U 464 ASP cc_start: 0.7789 (t70) cc_final: 0.7531 (t70) REVERT: U 533 PRO cc_start: 0.3275 (Cg_exo) cc_final: 0.2626 (Cg_endo) REVERT: V 72 HIS cc_start: 0.7338 (t70) cc_final: 0.7011 (t70) REVERT: W 14 ASP cc_start: 0.5415 (t70) cc_final: 0.5186 (t70) REVERT: W 59 LEU cc_start: 0.8545 (tt) cc_final: 0.8295 (tt) REVERT: W 63 TRP cc_start: 0.8575 (m-10) cc_final: 0.8034 (m-10) REVERT: W 92 ILE cc_start: 0.8493 (mt) cc_final: 0.8228 (mt) REVERT: W 101 MET cc_start: 0.8642 (tmm) cc_final: 0.8147 (tmm) REVERT: W 140 GLU cc_start: 0.8230 (OUTLIER) cc_final: 0.7980 (mt-10) REVERT: W 196 LEU cc_start: 0.9212 (mm) cc_final: 0.8960 (mm) REVERT: W 249 ASN cc_start: 0.8286 (p0) cc_final: 0.7986 (t0) REVERT: W 342 LYS cc_start: 0.8967 (ptmt) cc_final: 0.8683 (ptpp) REVERT: W 370 ASP cc_start: 0.8904 (t0) cc_final: 0.7737 (t0) REVERT: X 49 LEU cc_start: 0.8206 (mm) cc_final: 0.7834 (tp) REVERT: Y 70 GLU cc_start: 0.7365 (mm-30) cc_final: 0.6589 (tp30) REVERT: Y 92 ILE cc_start: 0.8200 (mt) cc_final: 0.7968 (mt) REVERT: Y 164 VAL cc_start: 0.9300 (m) cc_final: 0.8948 (p) REVERT: Y 199 LEU cc_start: 0.8605 (tt) cc_final: 0.8215 (tt) REVERT: Y 200 LEU cc_start: 0.8354 (tp) cc_final: 0.8087 (tp) REVERT: Y 290 MET cc_start: 0.8690 (mmp) cc_final: 0.8009 (mmp) REVERT: Y 298 LYS cc_start: 0.9149 (ptmt) cc_final: 0.8807 (mttt) REVERT: Y 329 GLU cc_start: 0.8105 (tp30) cc_final: 0.7725 (tp30) REVERT: Y 368 MET cc_start: 0.5754 (tpt) cc_final: 0.5551 (tpt) REVERT: Y 370 ASP cc_start: 0.8710 (t0) cc_final: 0.7331 (t0) REVERT: Y 442 SER cc_start: 0.9165 (m) cc_final: 0.8753 (p) REVERT: Y 464 ASP cc_start: 0.7788 (t70) cc_final: 0.7530 (t70) REVERT: Y 533 PRO cc_start: 0.3274 (Cg_exo) cc_final: 0.2621 (Cg_endo) REVERT: Z 50 ARG cc_start: 0.8904 (mmp-170) cc_final: 0.8700 (mmp80) REVERT: Z 72 HIS cc_start: 0.7339 (t70) cc_final: 0.7019 (t70) REVERT: a 14 ASP cc_start: 0.5416 (t70) cc_final: 0.5190 (t70) REVERT: a 59 LEU cc_start: 0.8543 (tt) cc_final: 0.8295 (tt) REVERT: a 63 TRP cc_start: 0.8575 (m-10) cc_final: 0.8036 (m-10) REVERT: a 92 ILE cc_start: 0.8491 (mt) cc_final: 0.8224 (mt) REVERT: a 101 MET cc_start: 0.8654 (tmm) cc_final: 0.8152 (tmm) REVERT: a 140 GLU cc_start: 0.8231 (OUTLIER) cc_final: 0.7978 (mt-10) REVERT: a 196 LEU cc_start: 0.9214 (mm) cc_final: 0.8965 (mm) REVERT: a 249 ASN cc_start: 0.8278 (p0) cc_final: 0.7984 (t0) REVERT: a 342 LYS cc_start: 0.8966 (ptmt) cc_final: 0.8682 (ptpp) REVERT: a 370 ASP cc_start: 0.8904 (t0) cc_final: 0.7738 (t0) REVERT: b 49 LEU cc_start: 0.8208 (mm) cc_final: 0.7837 (tp) REVERT: c 70 GLU cc_start: 0.7370 (mm-30) cc_final: 0.6594 (tp30) REVERT: c 92 ILE cc_start: 0.8195 (mt) cc_final: 0.7971 (mt) REVERT: c 164 VAL cc_start: 0.9303 (m) cc_final: 0.8952 (p) REVERT: c 199 LEU cc_start: 0.8607 (tt) cc_final: 0.8213 (tt) REVERT: c 200 LEU cc_start: 0.8351 (tp) cc_final: 0.8088 (tp) REVERT: c 290 MET cc_start: 0.8661 (mmp) cc_final: 0.7845 (mmp) REVERT: c 298 LYS cc_start: 0.9127 (ptmt) cc_final: 0.8799 (mttt) REVERT: c 329 GLU cc_start: 0.8111 (tp30) cc_final: 0.7723 (tp30) REVERT: c 370 ASP cc_start: 0.8711 (t0) cc_final: 0.7337 (t0) REVERT: c 442 SER cc_start: 0.9169 (m) cc_final: 0.8755 (p) REVERT: c 464 ASP cc_start: 0.7785 (t70) cc_final: 0.7531 (t70) REVERT: c 533 PRO cc_start: 0.3269 (Cg_exo) cc_final: 0.2621 (Cg_endo) REVERT: d 50 ARG cc_start: 0.8904 (mmp-170) cc_final: 0.8702 (mmp80) REVERT: d 72 HIS cc_start: 0.7342 (t70) cc_final: 0.7024 (t70) REVERT: e 14 ASP cc_start: 0.5414 (t70) cc_final: 0.5184 (t70) REVERT: e 59 LEU cc_start: 0.8530 (tt) cc_final: 0.8282 (tt) REVERT: e 63 TRP cc_start: 0.8576 (m-10) cc_final: 0.8038 (m-10) REVERT: e 92 ILE cc_start: 0.8493 (mt) cc_final: 0.8225 (mt) REVERT: e 101 MET cc_start: 0.8650 (tmm) cc_final: 0.8153 (tmm) REVERT: e 140 GLU cc_start: 0.8289 (OUTLIER) cc_final: 0.8060 (mt-10) REVERT: e 196 LEU cc_start: 0.9213 (mm) cc_final: 0.8964 (mm) REVERT: e 249 ASN cc_start: 0.8265 (p0) cc_final: 0.7978 (t0) REVERT: e 342 LYS cc_start: 0.8967 (ptmt) cc_final: 0.8682 (ptpp) REVERT: e 370 ASP cc_start: 0.8908 (t0) cc_final: 0.7742 (t0) REVERT: f 49 LEU cc_start: 0.8215 (mm) cc_final: 0.7839 (tp) outliers start: 168 outliers final: 48 residues processed: 3449 average time/residue: 0.9978 time to fit residues: 6021.4613 Evaluate side-chains 2130 residues out of total 9792 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 56 poor density : 2074 time to evaluate : 8.101 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 160 random chunks: chunk 80 optimal weight: 7.9990 chunk 45 optimal weight: 3.9990 chunk 120 optimal weight: 7.9990 chunk 98 optimal weight: 10.0000 chunk 40 optimal weight: 7.9990 chunk 145 optimal weight: 2.9990 chunk 157 optimal weight: 0.8980 chunk 129 optimal weight: 3.9990 chunk 144 optimal weight: 3.9990 chunk 49 optimal weight: 4.9990 chunk 116 optimal weight: 0.9990 overall best weight: 2.5788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 74 GLN ** A 146 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 171 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 216 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 222 HIS A 254 ASN A 282 HIS A 287 HIS A 343 HIS A 403 ASN ** A 480 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 580 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 146 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 171 GLN C 246 ASN ** C 257 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 282 HIS ** C 287 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 340 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 440 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 480 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 520 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 74 GLN ** E 171 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 216 ASN E 254 ASN ** E 257 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 287 HIS E 340 ASN E 343 HIS E 403 ASN ** E 440 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 480 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 580 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 146 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 171 GLN G 246 ASN ** G 257 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 287 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 340 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 480 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 74 GLN ** I 146 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 171 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 216 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 222 HIS I 254 ASN I 282 HIS I 287 HIS I 343 HIS I 403 ASN ** I 480 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 580 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 146 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 171 GLN K 246 ASN ** K 257 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 282 HIS ** K 287 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 340 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 440 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 480 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** M 74 GLN ** M 171 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 222 HIS M 254 ASN ** M 257 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 282 HIS M 287 HIS M 343 HIS M 403 ASN ** M 440 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 480 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 580 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 146 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 171 GLN O 246 ASN ** O 257 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 282 HIS ** O 287 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 340 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 440 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 480 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 580 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 171 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 216 ASN Q 254 ASN Q 287 HIS Q 340 ASN Q 343 HIS Q 403 ASN ** Q 440 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 480 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 580 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 146 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 171 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 246 ASN ** S 257 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 282 HIS ** S 287 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 340 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 480 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 146 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 171 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 216 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** U 222 HIS U 254 ASN ** U 257 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** U 287 HIS U 340 ASN U 343 HIS U 403 ASN ** U 440 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 480 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 580 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 171 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 246 ASN ** W 257 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** W 282 HIS ** W 287 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 340 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 440 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 480 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 171 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 222 HIS Y 254 ASN Y 287 HIS Y 343 HIS Y 403 ASN ** Y 440 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 480 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 580 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 171 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 246 ASN ** a 257 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** a 282 HIS ** a 287 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 340 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 440 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 480 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 171 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 222 HIS c 254 ASN ** c 257 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 282 HIS ** c 287 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** c 343 HIS c 403 ASN ** c 440 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 480 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 580 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 146 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 171 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** e 246 ASN ** e 257 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e 282 HIS ** e 287 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 340 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 440 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 480 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 69 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6944 moved from start: 0.5630 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.059 127584 Z= 0.272 Angle : 0.805 10.975 173328 Z= 0.394 Chirality : 0.044 0.370 21440 Planarity : 0.006 0.066 22432 Dihedral : 6.403 108.829 19088 Min Nonbonded Distance : 2.139 Molprobity Statistics. All-atom Clashscore : 21.74 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.56 % Favored : 94.44 % Rotamer: Outliers : 0.50 % Allowed : 8.07 % Favored : 91.43 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.30 (0.08), residues: 10096 helix: -0.86 (0.06), residues: 5744 sheet: -1.49 (0.21), residues: 416 loop : -2.46 (0.09), residues: 3936 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.002 TRP b 28 HIS 0.017 0.002 HIS M 446 PHE 0.029 0.004 PHE C 23 TYR 0.038 0.003 TYR S 426 ARG 0.008 0.001 ARG B 95 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 20192 Ramachandran restraints generated. 10096 Oldfield, 0 Emsley, 10096 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 20192 Ramachandran restraints generated. 10096 Oldfield, 0 Emsley, 10096 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2786 residues out of total 9792 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 48 poor density : 2738 time to evaluate : 8.605 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 70 GLU cc_start: 0.7117 (mm-30) cc_final: 0.6806 (tp30) REVERT: A 96 GLN cc_start: 0.8671 (tp40) cc_final: 0.8302 (tp40) REVERT: A 164 VAL cc_start: 0.9361 (m) cc_final: 0.8930 (p) REVERT: A 290 MET cc_start: 0.8625 (mmp) cc_final: 0.8112 (mmm) REVERT: A 329 GLU cc_start: 0.8014 (tp30) cc_final: 0.7705 (tp30) REVERT: A 427 LEU cc_start: 0.7742 (tp) cc_final: 0.7484 (tp) REVERT: A 442 SER cc_start: 0.9078 (m) cc_final: 0.8801 (p) REVERT: A 464 ASP cc_start: 0.7738 (t70) cc_final: 0.7439 (t70) REVERT: A 489 MET cc_start: 0.3780 (ptp) cc_final: 0.3452 (ptp) REVERT: B 16 GLU cc_start: 0.8377 (mt-10) cc_final: 0.8071 (mt-10) REVERT: B 54 ASP cc_start: 0.8195 (p0) cc_final: 0.7545 (m-30) REVERT: B 72 HIS cc_start: 0.7274 (t70) cc_final: 0.7039 (t70) REVERT: C 63 TRP cc_start: 0.8522 (m-10) cc_final: 0.8201 (m-10) REVERT: C 101 MET cc_start: 0.8765 (tmm) cc_final: 0.8496 (tmm) REVERT: C 249 ASN cc_start: 0.8484 (p0) cc_final: 0.8259 (t0) REVERT: C 297 VAL cc_start: 0.8742 (m) cc_final: 0.8527 (p) REVERT: C 370 ASP cc_start: 0.8816 (t0) cc_final: 0.7979 (t0) REVERT: C 567 MET cc_start: 0.5400 (mmt) cc_final: 0.5167 (mmt) REVERT: D 27 GLU cc_start: 0.7070 (tm-30) cc_final: 0.6336 (tm-30) REVERT: D 97 ILE cc_start: 0.8737 (mm) cc_final: 0.8473 (mm) REVERT: D 106 LEU cc_start: 0.9178 (tp) cc_final: 0.8898 (mm) REVERT: E 70 GLU cc_start: 0.7112 (mm-30) cc_final: 0.6793 (tp30) REVERT: E 96 GLN cc_start: 0.8656 (tp40) cc_final: 0.8302 (tp40) REVERT: E 164 VAL cc_start: 0.9362 (m) cc_final: 0.8917 (p) REVERT: E 290 MET cc_start: 0.8637 (mmp) cc_final: 0.8113 (mmm) REVERT: E 329 GLU cc_start: 0.8020 (tp30) cc_final: 0.7720 (tp30) REVERT: E 427 LEU cc_start: 0.7763 (tp) cc_final: 0.7517 (tp) REVERT: E 442 SER cc_start: 0.9079 (m) cc_final: 0.8797 (p) REVERT: E 464 ASP cc_start: 0.7729 (t70) cc_final: 0.7431 (t70) REVERT: E 489 MET cc_start: 0.3819 (ptp) cc_final: 0.3464 (ptp) REVERT: F 16 GLU cc_start: 0.8371 (mt-10) cc_final: 0.8071 (mt-10) REVERT: F 54 ASP cc_start: 0.8201 (p0) cc_final: 0.7546 (m-30) REVERT: F 72 HIS cc_start: 0.7271 (t70) cc_final: 0.7036 (t70) REVERT: F 97 ILE cc_start: 0.8683 (mm) cc_final: 0.8471 (tp) REVERT: G 63 TRP cc_start: 0.8525 (m-10) cc_final: 0.8202 (m-10) REVERT: G 101 MET cc_start: 0.8760 (tmm) cc_final: 0.8509 (tmm) REVERT: G 249 ASN cc_start: 0.8486 (p0) cc_final: 0.8197 (t0) REVERT: G 297 VAL cc_start: 0.8745 (m) cc_final: 0.8529 (p) REVERT: G 370 ASP cc_start: 0.8806 (t0) cc_final: 0.7967 (t0) REVERT: G 567 MET cc_start: 0.5407 (mmt) cc_final: 0.5172 (mmt) REVERT: H 27 GLU cc_start: 0.7063 (tm-30) cc_final: 0.6339 (tm-30) REVERT: H 97 ILE cc_start: 0.8748 (mm) cc_final: 0.8484 (mm) REVERT: H 106 LEU cc_start: 0.9175 (tp) cc_final: 0.8898 (mm) REVERT: I 70 GLU cc_start: 0.7128 (mm-30) cc_final: 0.6812 (tp30) REVERT: I 96 GLN cc_start: 0.8654 (tp40) cc_final: 0.8289 (tp40) REVERT: I 164 VAL cc_start: 0.9366 (m) cc_final: 0.8925 (p) REVERT: I 290 MET cc_start: 0.8635 (mmp) cc_final: 0.8116 (mmm) REVERT: I 329 GLU cc_start: 0.8018 (tp30) cc_final: 0.7722 (tp30) REVERT: I 427 LEU cc_start: 0.7770 (tp) cc_final: 0.7509 (tp) REVERT: I 442 SER cc_start: 0.9077 (m) cc_final: 0.8791 (p) REVERT: I 464 ASP cc_start: 0.7725 (t70) cc_final: 0.7430 (t70) REVERT: I 489 MET cc_start: 0.3790 (ptp) cc_final: 0.3443 (ptp) REVERT: J 16 GLU cc_start: 0.8369 (mt-10) cc_final: 0.8070 (mt-10) REVERT: J 54 ASP cc_start: 0.8203 (p0) cc_final: 0.7548 (m-30) REVERT: J 72 HIS cc_start: 0.7339 (t70) cc_final: 0.6963 (t70) REVERT: K 63 TRP cc_start: 0.8528 (m-10) cc_final: 0.8202 (m-10) REVERT: K 101 MET cc_start: 0.8760 (tmm) cc_final: 0.8502 (tmm) REVERT: K 249 ASN cc_start: 0.8488 (p0) cc_final: 0.8193 (t0) REVERT: K 297 VAL cc_start: 0.8742 (m) cc_final: 0.8527 (p) REVERT: K 370 ASP cc_start: 0.8812 (t0) cc_final: 0.7985 (t0) REVERT: K 567 MET cc_start: 0.5394 (mmt) cc_final: 0.5160 (mmt) REVERT: L 27 GLU cc_start: 0.7062 (tm-30) cc_final: 0.6335 (tm-30) REVERT: L 97 ILE cc_start: 0.8751 (mm) cc_final: 0.8481 (mm) REVERT: L 106 LEU cc_start: 0.9175 (tp) cc_final: 0.8898 (mm) REVERT: M 70 GLU cc_start: 0.7109 (mm-30) cc_final: 0.6793 (tp30) REVERT: M 96 GLN cc_start: 0.8669 (tp40) cc_final: 0.8303 (tp40) REVERT: M 164 VAL cc_start: 0.9363 (m) cc_final: 0.8925 (p) REVERT: M 290 MET cc_start: 0.8632 (mmp) cc_final: 0.8114 (mmm) REVERT: M 329 GLU cc_start: 0.8016 (tp30) cc_final: 0.7719 (tp30) REVERT: M 427 LEU cc_start: 0.7764 (tp) cc_final: 0.7515 (tp) REVERT: M 442 SER cc_start: 0.9080 (m) cc_final: 0.8796 (p) REVERT: M 464 ASP cc_start: 0.7715 (t70) cc_final: 0.7417 (t70) REVERT: M 489 MET cc_start: 0.3771 (ptp) cc_final: 0.3441 (ptp) REVERT: N 16 GLU cc_start: 0.8366 (mt-10) cc_final: 0.8070 (mt-10) REVERT: N 54 ASP cc_start: 0.8199 (p0) cc_final: 0.7544 (m-30) REVERT: N 72 HIS cc_start: 0.7341 (t70) cc_final: 0.6972 (t70) REVERT: O 63 TRP cc_start: 0.8514 (m-10) cc_final: 0.8194 (m-10) REVERT: O 101 MET cc_start: 0.8772 (tmm) cc_final: 0.8505 (tmm) REVERT: O 249 ASN cc_start: 0.8482 (p0) cc_final: 0.8253 (t0) REVERT: O 297 VAL cc_start: 0.8743 (m) cc_final: 0.8531 (p) REVERT: O 370 ASP cc_start: 0.8815 (t0) cc_final: 0.7983 (t0) REVERT: O 567 MET cc_start: 0.5396 (mmt) cc_final: 0.5164 (mmt) REVERT: P 27 GLU cc_start: 0.7071 (tm-30) cc_final: 0.6340 (tm-30) REVERT: P 97 ILE cc_start: 0.8742 (mm) cc_final: 0.8480 (mm) REVERT: P 106 LEU cc_start: 0.9179 (tp) cc_final: 0.8899 (mm) REVERT: Q 164 VAL cc_start: 0.9378 (m) cc_final: 0.8919 (p) REVERT: Q 290 MET cc_start: 0.8643 (mmp) cc_final: 0.8141 (mmm) REVERT: Q 329 GLU cc_start: 0.8021 (tp30) cc_final: 0.7719 (tp30) REVERT: Q 427 LEU cc_start: 0.7748 (tp) cc_final: 0.7509 (tp) REVERT: Q 442 SER cc_start: 0.9082 (m) cc_final: 0.8791 (p) REVERT: Q 464 ASP cc_start: 0.7698 (t70) cc_final: 0.7406 (t70) REVERT: Q 489 MET cc_start: 0.3781 (ptp) cc_final: 0.3442 (ptp) REVERT: R 16 GLU cc_start: 0.8371 (mt-10) cc_final: 0.8069 (mt-10) REVERT: R 54 ASP cc_start: 0.8204 (p0) cc_final: 0.7544 (m-30) REVERT: R 72 HIS cc_start: 0.7271 (t70) cc_final: 0.7039 (t70) REVERT: R 97 ILE cc_start: 0.8682 (mm) cc_final: 0.8471 (tp) REVERT: S 63 TRP cc_start: 0.8480 (m-10) cc_final: 0.8199 (m-10) REVERT: S 249 ASN cc_start: 0.8487 (p0) cc_final: 0.8208 (t0) REVERT: S 297 VAL cc_start: 0.8737 (m) cc_final: 0.8515 (p) REVERT: S 370 ASP cc_start: 0.8813 (t0) cc_final: 0.7992 (t0) REVERT: S 567 MET cc_start: 0.5401 (mmt) cc_final: 0.5173 (mmt) REVERT: T 27 GLU cc_start: 0.7070 (tm-30) cc_final: 0.6345 (tm-30) REVERT: T 97 ILE cc_start: 0.8717 (mm) cc_final: 0.8499 (mm) REVERT: U 164 VAL cc_start: 0.9381 (m) cc_final: 0.8911 (p) REVERT: U 290 MET cc_start: 0.8632 (mmp) cc_final: 0.8136 (mmm) REVERT: U 329 GLU cc_start: 0.8024 (tp30) cc_final: 0.7719 (tp30) REVERT: U 427 LEU cc_start: 0.7720 (tp) cc_final: 0.7485 (tp) REVERT: U 442 SER cc_start: 0.9080 (m) cc_final: 0.8801 (p) REVERT: U 464 ASP cc_start: 0.7713 (t70) cc_final: 0.7421 (t70) REVERT: U 489 MET cc_start: 0.3775 (ptp) cc_final: 0.3448 (ptp) REVERT: V 16 GLU cc_start: 0.8379 (mt-10) cc_final: 0.8074 (mt-10) REVERT: V 54 ASP cc_start: 0.8209 (p0) cc_final: 0.7549 (m-30) REVERT: V 72 HIS cc_start: 0.7323 (t70) cc_final: 0.6948 (t70) REVERT: W 63 TRP cc_start: 0.8477 (m-10) cc_final: 0.8197 (m-10) REVERT: W 249 ASN cc_start: 0.8501 (p0) cc_final: 0.8202 (t0) REVERT: W 297 VAL cc_start: 0.8738 (m) cc_final: 0.8516 (p) REVERT: W 370 ASP cc_start: 0.8809 (t0) cc_final: 0.7979 (t0) REVERT: W 567 MET cc_start: 0.5401 (mmt) cc_final: 0.5170 (mmt) REVERT: X 27 GLU cc_start: 0.7077 (tm-30) cc_final: 0.6352 (tm-30) REVERT: X 97 ILE cc_start: 0.8714 (mm) cc_final: 0.8498 (mm) REVERT: Y 164 VAL cc_start: 0.9382 (m) cc_final: 0.8932 (p) REVERT: Y 290 MET cc_start: 0.8635 (mmp) cc_final: 0.8133 (mmm) REVERT: Y 329 GLU cc_start: 0.8024 (tp30) cc_final: 0.7710 (tp30) REVERT: Y 427 LEU cc_start: 0.7724 (tp) cc_final: 0.7491 (tp) REVERT: Y 442 SER cc_start: 0.9080 (m) cc_final: 0.8804 (p) REVERT: Y 464 ASP cc_start: 0.7712 (t70) cc_final: 0.7420 (t70) REVERT: Y 489 MET cc_start: 0.3768 (ptp) cc_final: 0.3442 (ptp) REVERT: Z 16 GLU cc_start: 0.8379 (mt-10) cc_final: 0.8073 (mt-10) REVERT: Z 49 LEU cc_start: 0.7952 (mm) cc_final: 0.7733 (mm) REVERT: Z 54 ASP cc_start: 0.8242 (p0) cc_final: 0.7606 (m-30) REVERT: Z 72 HIS cc_start: 0.7334 (t70) cc_final: 0.6986 (t70) REVERT: a 63 TRP cc_start: 0.8474 (m-10) cc_final: 0.8200 (m-10) REVERT: a 249 ASN cc_start: 0.8497 (p0) cc_final: 0.8203 (t0) REVERT: a 297 VAL cc_start: 0.8735 (m) cc_final: 0.8517 (p) REVERT: a 370 ASP cc_start: 0.8810 (t0) cc_final: 0.7979 (t0) REVERT: a 567 MET cc_start: 0.5391 (mmt) cc_final: 0.5168 (mmt) REVERT: b 27 GLU cc_start: 0.7079 (tm-30) cc_final: 0.6347 (tm-30) REVERT: b 97 ILE cc_start: 0.8716 (mm) cc_final: 0.8496 (mm) REVERT: c 164 VAL cc_start: 0.9383 (m) cc_final: 0.8938 (p) REVERT: c 290 MET cc_start: 0.8641 (mmp) cc_final: 0.7912 (mmp) REVERT: c 329 GLU cc_start: 0.8015 (tp30) cc_final: 0.7705 (tp30) REVERT: c 427 LEU cc_start: 0.7734 (tp) cc_final: 0.7476 (tp) REVERT: c 442 SER cc_start: 0.9079 (m) cc_final: 0.8798 (p) REVERT: c 464 ASP cc_start: 0.7708 (t70) cc_final: 0.7417 (t70) REVERT: c 489 MET cc_start: 0.3743 (ptp) cc_final: 0.3419 (ptp) REVERT: d 16 GLU cc_start: 0.8373 (mt-10) cc_final: 0.8062 (mt-10) REVERT: d 49 LEU cc_start: 0.7950 (mm) cc_final: 0.7727 (mm) REVERT: d 54 ASP cc_start: 0.8243 (p0) cc_final: 0.7611 (m-30) REVERT: d 72 HIS cc_start: 0.7344 (t70) cc_final: 0.6994 (t70) REVERT: e 63 TRP cc_start: 0.8474 (m-10) cc_final: 0.8201 (m-10) REVERT: e 249 ASN cc_start: 0.8494 (p0) cc_final: 0.8194 (t0) REVERT: e 297 VAL cc_start: 0.8739 (m) cc_final: 0.8522 (p) REVERT: e 370 ASP cc_start: 0.8812 (t0) cc_final: 0.7996 (t0) REVERT: e 567 MET cc_start: 0.5398 (mmt) cc_final: 0.5180 (mmt) REVERT: f 27 GLU cc_start: 0.7067 (tm-30) cc_final: 0.6338 (tm-30) REVERT: f 97 ILE cc_start: 0.8718 (mm) cc_final: 0.8501 (mm) outliers start: 48 outliers final: 16 residues processed: 2754 average time/residue: 0.9817 time to fit residues: 4777.0932 Evaluate side-chains 1827 residues out of total 9792 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 16 poor density : 1811 time to evaluate : 8.501 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 160 random chunks: chunk 143 optimal weight: 5.9990 chunk 109 optimal weight: 4.9990 chunk 75 optimal weight: 0.0470 chunk 16 optimal weight: 0.8980 chunk 69 optimal weight: 4.9990 chunk 97 optimal weight: 5.9990 chunk 146 optimal weight: 0.9980 chunk 154 optimal weight: 6.9990 chunk 76 optimal weight: 2.9990 chunk 138 optimal weight: 1.9990 chunk 41 optimal weight: 0.9990 overall best weight: 0.9882 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 74 GLN ** A 171 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 257 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 287 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 288 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 343 HIS A 440 HIS ** A 446 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 580 GLN B 53 GLN ** C 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 257 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 287 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 414 GLN C 440 HIS ** C 520 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 580 GLN E 74 GLN ** E 171 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 216 ASN ** E 257 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 287 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 288 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 343 HIS E 440 HIS ** E 446 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 580 GLN F 53 GLN ** G 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 222 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 257 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 287 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 414 GLN G 440 HIS G 580 GLN I 74 GLN ** I 171 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 257 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 287 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 288 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 343 HIS I 440 HIS ** I 446 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 580 GLN J 53 GLN ** K 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 222 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 257 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 287 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** K 414 GLN K 440 HIS K 580 GLN M 74 GLN ** M 171 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 257 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 287 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 288 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** M 343 HIS M 440 HIS ** M 446 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** M 580 GLN N 53 GLN ** O 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 222 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 257 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 287 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** O 414 GLN O 440 HIS O 580 GLN Q 74 GLN ** Q 171 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 202 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 216 ASN ** Q 257 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 287 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 288 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Q 343 HIS Q 440 HIS ** Q 446 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Q 580 GLN R 53 GLN ** S 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 171 GLN ** S 257 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 287 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** S 414 GLN S 440 HIS S 580 GLN U 74 GLN ** U 171 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 202 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 257 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 287 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 288 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** U 343 HIS U 440 HIS ** U 446 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** U 580 GLN V 53 GLN ** W 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 171 GLN ** W 257 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 287 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** W 414 GLN W 440 HIS W 580 GLN Y 74 GLN ** Y 171 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 202 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 257 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 287 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 288 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Y 343 HIS Y 440 HIS ** Y 446 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Y 580 GLN Z 53 GLN ** a 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 171 GLN ** a 257 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 287 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** a 414 GLN a 440 HIS a 580 GLN c 74 GLN ** c 171 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 202 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 257 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 287 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** c 343 HIS c 440 HIS ** c 446 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** c 580 GLN d 53 GLN ** e 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** e 171 GLN ** e 222 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 257 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 287 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** e 414 GLN e 440 HIS e 580 GLN Total number of N/Q/H flips: 70 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6923 moved from start: 0.6145 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.059 127584 Z= 0.211 Angle : 0.735 9.294 173328 Z= 0.353 Chirality : 0.040 0.371 21440 Planarity : 0.004 0.060 22432 Dihedral : 5.862 95.790 19088 Min Nonbonded Distance : 2.141 Molprobity Statistics. All-atom Clashscore : 19.80 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.43 % Favored : 94.57 % Rotamer: Outliers : 0.25 % Allowed : 6.66 % Favored : 93.09 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.00 (0.08), residues: 10096 helix: -0.61 (0.07), residues: 5712 sheet: -0.78 (0.22), residues: 416 loop : -2.42 (0.09), residues: 3968 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.026 0.002 TRP M 63 HIS 0.018 0.002 HIS S 446 PHE 0.019 0.003 PHE C 487 TYR 0.034 0.002 TYR G 426 ARG 0.008 0.001 ARG b 15 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 20192 Ramachandran restraints generated. 10096 Oldfield, 0 Emsley, 10096 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 20192 Ramachandran restraints generated. 10096 Oldfield, 0 Emsley, 10096 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2727 residues out of total 9792 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 24 poor density : 2703 time to evaluate : 8.760 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 164 VAL cc_start: 0.9284 (m) cc_final: 0.8900 (p) REVERT: A 196 LEU cc_start: 0.9188 (mm) cc_final: 0.8890 (mm) REVERT: A 290 MET cc_start: 0.8459 (mmp) cc_final: 0.7947 (mmm) REVERT: A 329 GLU cc_start: 0.8089 (tp30) cc_final: 0.7710 (tp30) REVERT: A 374 VAL cc_start: 0.7967 (m) cc_final: 0.7753 (p) REVERT: A 442 SER cc_start: 0.9124 (m) cc_final: 0.8816 (p) REVERT: A 464 ASP cc_start: 0.7601 (t70) cc_final: 0.7314 (t70) REVERT: B 16 GLU cc_start: 0.8268 (mt-10) cc_final: 0.8021 (mt-10) REVERT: B 27 GLU cc_start: 0.7255 (tm-30) cc_final: 0.6615 (tm-30) REVERT: B 54 ASP cc_start: 0.7997 (p0) cc_final: 0.7367 (m-30) REVERT: C 63 TRP cc_start: 0.8510 (m-10) cc_final: 0.8177 (m-10) REVERT: C 92 ILE cc_start: 0.8750 (mt) cc_final: 0.8451 (mt) REVERT: C 102 MET cc_start: 0.8054 (mmt) cc_final: 0.7057 (mmt) REVERT: C 370 ASP cc_start: 0.8690 (t0) cc_final: 0.7714 (t0) REVERT: C 576 GLU cc_start: 0.6808 (tp30) cc_final: 0.6230 (mp0) REVERT: D 27 GLU cc_start: 0.7326 (tm-30) cc_final: 0.6638 (tm-30) REVERT: E 164 VAL cc_start: 0.9291 (m) cc_final: 0.8883 (p) REVERT: E 196 LEU cc_start: 0.9190 (mm) cc_final: 0.8902 (mm) REVERT: E 290 MET cc_start: 0.8478 (mmp) cc_final: 0.7963 (mmm) REVERT: E 329 GLU cc_start: 0.8091 (tp30) cc_final: 0.7730 (tp30) REVERT: E 374 VAL cc_start: 0.7970 (m) cc_final: 0.7739 (p) REVERT: E 442 SER cc_start: 0.9119 (m) cc_final: 0.8812 (p) REVERT: E 464 ASP cc_start: 0.7601 (t70) cc_final: 0.7298 (t70) REVERT: F 16 GLU cc_start: 0.8271 (mt-10) cc_final: 0.7970 (mt-10) REVERT: F 27 GLU cc_start: 0.7202 (tm-30) cc_final: 0.6520 (tm-30) REVERT: F 54 ASP cc_start: 0.8004 (p0) cc_final: 0.7357 (m-30) REVERT: F 97 ILE cc_start: 0.8935 (mm) cc_final: 0.8687 (mm) REVERT: G 63 TRP cc_start: 0.8509 (m-10) cc_final: 0.8176 (m-10) REVERT: G 92 ILE cc_start: 0.8739 (mt) cc_final: 0.8445 (mt) REVERT: G 102 MET cc_start: 0.8071 (mmt) cc_final: 0.7066 (mmt) REVERT: G 370 ASP cc_start: 0.8683 (t0) cc_final: 0.7719 (t0) REVERT: G 576 GLU cc_start: 0.6812 (tp30) cc_final: 0.6222 (mp0) REVERT: H 27 GLU cc_start: 0.7320 (tm-30) cc_final: 0.6643 (tm-30) REVERT: I 164 VAL cc_start: 0.9295 (m) cc_final: 0.8890 (p) REVERT: I 196 LEU cc_start: 0.9186 (mm) cc_final: 0.8873 (mm) REVERT: I 290 MET cc_start: 0.8482 (mmp) cc_final: 0.7964 (mmm) REVERT: I 329 GLU cc_start: 0.8091 (tp30) cc_final: 0.7729 (tp30) REVERT: I 374 VAL cc_start: 0.7973 (m) cc_final: 0.7744 (p) REVERT: I 442 SER cc_start: 0.9114 (m) cc_final: 0.8809 (p) REVERT: I 464 ASP cc_start: 0.7590 (t70) cc_final: 0.7304 (t70) REVERT: J 16 GLU cc_start: 0.8300 (mt-10) cc_final: 0.8012 (mt-10) REVERT: J 27 GLU cc_start: 0.7224 (tm-30) cc_final: 0.6550 (tm-30) REVERT: J 54 ASP cc_start: 0.7998 (p0) cc_final: 0.7361 (m-30) REVERT: K 63 TRP cc_start: 0.8513 (m-10) cc_final: 0.8177 (m-10) REVERT: K 92 ILE cc_start: 0.8738 (mt) cc_final: 0.8449 (mt) REVERT: K 102 MET cc_start: 0.8073 (mmt) cc_final: 0.7070 (mmt) REVERT: K 370 ASP cc_start: 0.8698 (t0) cc_final: 0.7716 (t0) REVERT: K 576 GLU cc_start: 0.6811 (tp30) cc_final: 0.6223 (mp0) REVERT: L 27 GLU cc_start: 0.7332 (tm-30) cc_final: 0.6642 (tm-30) REVERT: M 164 VAL cc_start: 0.9294 (m) cc_final: 0.8887 (p) REVERT: M 196 LEU cc_start: 0.9186 (mm) cc_final: 0.8873 (mm) REVERT: M 290 MET cc_start: 0.8474 (mmp) cc_final: 0.7964 (mmm) REVERT: M 329 GLU cc_start: 0.8088 (tp30) cc_final: 0.7731 (tp30) REVERT: M 374 VAL cc_start: 0.7968 (m) cc_final: 0.7743 (p) REVERT: M 442 SER cc_start: 0.9120 (m) cc_final: 0.8814 (p) REVERT: M 464 ASP cc_start: 0.7584 (t70) cc_final: 0.7281 (t70) REVERT: N 16 GLU cc_start: 0.8271 (mt-10) cc_final: 0.7959 (mt-10) REVERT: N 27 GLU cc_start: 0.7261 (tm-30) cc_final: 0.6616 (tm-30) REVERT: N 54 ASP cc_start: 0.7997 (p0) cc_final: 0.7361 (m-30) REVERT: O 63 TRP cc_start: 0.8503 (m-10) cc_final: 0.8173 (m-10) REVERT: O 92 ILE cc_start: 0.8737 (mt) cc_final: 0.8452 (mt) REVERT: O 102 MET cc_start: 0.8072 (mmt) cc_final: 0.7081 (mmt) REVERT: O 370 ASP cc_start: 0.8698 (t0) cc_final: 0.7725 (t0) REVERT: O 576 GLU cc_start: 0.6816 (tp30) cc_final: 0.6231 (mp0) REVERT: P 27 GLU cc_start: 0.7323 (tm-30) cc_final: 0.6647 (tm-30) REVERT: Q 164 VAL cc_start: 0.9318 (m) cc_final: 0.8827 (p) REVERT: Q 196 LEU cc_start: 0.9200 (mm) cc_final: 0.8921 (mm) REVERT: Q 290 MET cc_start: 0.8465 (mmp) cc_final: 0.7980 (mmm) REVERT: Q 329 GLU cc_start: 0.8083 (tp30) cc_final: 0.7718 (tp30) REVERT: Q 368 MET cc_start: 0.6130 (tpt) cc_final: 0.5924 (tpt) REVERT: Q 374 VAL cc_start: 0.7969 (m) cc_final: 0.7738 (p) REVERT: Q 442 SER cc_start: 0.9125 (m) cc_final: 0.8803 (p) REVERT: Q 464 ASP cc_start: 0.7564 (t70) cc_final: 0.7267 (t70) REVERT: R 16 GLU cc_start: 0.8263 (mt-10) cc_final: 0.7953 (mt-10) REVERT: R 27 GLU cc_start: 0.7209 (tm-30) cc_final: 0.6521 (tm-30) REVERT: R 54 ASP cc_start: 0.8004 (p0) cc_final: 0.7359 (m-30) REVERT: R 97 ILE cc_start: 0.8931 (mm) cc_final: 0.8685 (mm) REVERT: S 63 TRP cc_start: 0.8520 (m-10) cc_final: 0.8201 (m-10) REVERT: S 128 LEU cc_start: 0.9046 (mm) cc_final: 0.8806 (tp) REVERT: S 370 ASP cc_start: 0.8697 (t0) cc_final: 0.7733 (t0) REVERT: S 576 GLU cc_start: 0.6816 (tp30) cc_final: 0.6225 (mp0) REVERT: T 27 GLU cc_start: 0.7301 (tm-30) cc_final: 0.6565 (tm-30) REVERT: U 164 VAL cc_start: 0.9314 (m) cc_final: 0.8847 (p) REVERT: U 196 LEU cc_start: 0.9192 (mm) cc_final: 0.8912 (mm) REVERT: U 290 MET cc_start: 0.8458 (mmp) cc_final: 0.7981 (mmm) REVERT: U 329 GLU cc_start: 0.8081 (tp30) cc_final: 0.7700 (tp30) REVERT: U 374 VAL cc_start: 0.7965 (m) cc_final: 0.7758 (p) REVERT: U 442 SER cc_start: 0.9129 (m) cc_final: 0.8809 (p) REVERT: U 464 ASP cc_start: 0.7570 (t70) cc_final: 0.7296 (t70) REVERT: V 16 GLU cc_start: 0.8264 (mt-10) cc_final: 0.8026 (mt-10) REVERT: V 27 GLU cc_start: 0.7258 (tm-30) cc_final: 0.6640 (tm-30) REVERT: V 54 ASP cc_start: 0.8008 (p0) cc_final: 0.7389 (m-30) REVERT: V 75 LEU cc_start: 0.9124 (tp) cc_final: 0.8918 (tp) REVERT: W 63 TRP cc_start: 0.8514 (m-10) cc_final: 0.8201 (m-10) REVERT: W 128 LEU cc_start: 0.9044 (mm) cc_final: 0.8803 (tp) REVERT: W 370 ASP cc_start: 0.8698 (t0) cc_final: 0.7727 (t0) REVERT: W 427 LEU cc_start: 0.8040 (tp) cc_final: 0.7693 (tp) REVERT: W 576 GLU cc_start: 0.6822 (tp30) cc_final: 0.6224 (mp0) REVERT: X 27 GLU cc_start: 0.7297 (tm-30) cc_final: 0.6564 (tm-30) REVERT: Y 164 VAL cc_start: 0.9315 (m) cc_final: 0.8845 (p) REVERT: Y 196 LEU cc_start: 0.9191 (mm) cc_final: 0.8911 (mm) REVERT: Y 290 MET cc_start: 0.8453 (mmp) cc_final: 0.7975 (mmm) REVERT: Y 329 GLU cc_start: 0.8078 (tp30) cc_final: 0.7692 (tp30) REVERT: Y 374 VAL cc_start: 0.7960 (m) cc_final: 0.7752 (p) REVERT: Y 442 SER cc_start: 0.9133 (m) cc_final: 0.8814 (p) REVERT: Y 464 ASP cc_start: 0.7568 (t70) cc_final: 0.7287 (t70) REVERT: Z 16 GLU cc_start: 0.8254 (mt-10) cc_final: 0.8000 (mt-10) REVERT: Z 27 GLU cc_start: 0.7266 (tm-30) cc_final: 0.6642 (tm-30) REVERT: Z 30 ASN cc_start: 0.7939 (t0) cc_final: 0.7279 (t0) REVERT: Z 49 LEU cc_start: 0.7634 (mm) cc_final: 0.7315 (mm) REVERT: Z 53 GLN cc_start: 0.8739 (mt0) cc_final: 0.8535 (mt0) REVERT: Z 54 ASP cc_start: 0.8062 (p0) cc_final: 0.7553 (m-30) REVERT: a 63 TRP cc_start: 0.8493 (m-10) cc_final: 0.8163 (m-10) REVERT: a 370 ASP cc_start: 0.8695 (t0) cc_final: 0.7726 (t0) REVERT: a 576 GLU cc_start: 0.6815 (tp30) cc_final: 0.6222 (mp0) REVERT: b 27 GLU cc_start: 0.7301 (tm-30) cc_final: 0.6563 (tm-30) REVERT: c 164 VAL cc_start: 0.9316 (m) cc_final: 0.8844 (p) REVERT: c 196 LEU cc_start: 0.9195 (mm) cc_final: 0.8912 (mm) REVERT: c 290 MET cc_start: 0.8432 (mmp) cc_final: 0.8046 (mmm) REVERT: c 329 GLU cc_start: 0.8083 (tp30) cc_final: 0.7694 (tp30) REVERT: c 374 VAL cc_start: 0.7958 (m) cc_final: 0.7754 (p) REVERT: c 442 SER cc_start: 0.9128 (m) cc_final: 0.8807 (p) REVERT: c 464 ASP cc_start: 0.7562 (t70) cc_final: 0.7279 (t70) REVERT: d 16 GLU cc_start: 0.8255 (mt-10) cc_final: 0.8012 (mt-10) REVERT: d 27 GLU cc_start: 0.7274 (tm-30) cc_final: 0.6644 (tm-30) REVERT: d 30 ASN cc_start: 0.7951 (t0) cc_final: 0.7290 (t0) REVERT: d 49 LEU cc_start: 0.7599 (mm) cc_final: 0.7308 (mm) REVERT: d 54 ASP cc_start: 0.8058 (p0) cc_final: 0.7564 (m-30) REVERT: d 75 LEU cc_start: 0.9068 (tp) cc_final: 0.8864 (tp) REVERT: e 63 TRP cc_start: 0.8490 (m-10) cc_final: 0.8162 (m-10) REVERT: e 370 ASP cc_start: 0.8704 (t0) cc_final: 0.7729 (t0) REVERT: e 576 GLU cc_start: 0.6818 (tp30) cc_final: 0.6224 (mp0) REVERT: f 27 GLU cc_start: 0.7292 (tm-30) cc_final: 0.6572 (tm-30) outliers start: 24 outliers final: 0 residues processed: 2707 average time/residue: 0.9760 time to fit residues: 4688.2881 Evaluate side-chains 1790 residues out of total 9792 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 1790 time to evaluate : 8.553 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 160 random chunks: chunk 128 optimal weight: 6.9990 chunk 87 optimal weight: 0.9980 chunk 2 optimal weight: 9.9990 chunk 115 optimal weight: 0.8980 chunk 63 optimal weight: 0.4980 chunk 131 optimal weight: 2.9990 chunk 106 optimal weight: 9.9990 chunk 0 optimal weight: 4.9990 chunk 78 optimal weight: 0.8980 chunk 138 optimal weight: 0.9990 chunk 39 optimal weight: 6.9990 overall best weight: 0.8582 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 171 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 257 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 287 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 249 ASN ** C 257 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 287 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 414 GLN ** C 446 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 520 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 21 ASN ** E 171 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 257 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 287 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 249 ASN ** G 257 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 287 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 414 GLN ** G 446 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** H 21 ASN I 74 GLN ** I 171 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 257 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 287 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 249 ASN ** K 257 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 287 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** K 414 GLN ** K 446 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** L 21 ASN ** M 171 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 257 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 287 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 249 ASN ** O 257 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 287 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** O 414 GLN ** O 446 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** P 21 ASN Q 74 GLN ** Q 171 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 257 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 287 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 249 ASN ** S 257 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 287 HIS S 414 GLN ** S 446 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** T 21 ASN U 74 GLN ** U 171 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 257 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 287 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 249 ASN ** W 257 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** W 287 HIS W 414 GLN ** W 446 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** X 21 ASN Y 74 GLN ** Y 171 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 257 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 287 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 249 ASN ** a 257 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 287 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** a 414 GLN ** a 446 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** b 21 ASN c 74 GLN ** c 171 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 257 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 287 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** e 249 ASN ** e 257 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 287 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** e 414 GLN ** e 446 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** f 21 ASN Total number of N/Q/H flips: 31 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6911 moved from start: 0.6439 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.041 127584 Z= 0.187 Angle : 0.695 9.783 173328 Z= 0.335 Chirality : 0.039 0.357 21440 Planarity : 0.004 0.056 22432 Dihedral : 5.570 84.849 19088 Min Nonbonded Distance : 2.167 Molprobity Statistics. All-atom Clashscore : 19.13 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.02 % Favored : 94.98 % Rotamer: Outliers : 0.02 % Allowed : 4.92 % Favored : 95.06 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.72 (0.08), residues: 10096 helix: -0.40 (0.07), residues: 5760 sheet: -0.22 (0.24), residues: 416 loop : -2.32 (0.09), residues: 3920 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.033 0.003 TRP O 341 HIS 0.012 0.001 HIS Y 446 PHE 0.018 0.002 PHE e 256 TYR 0.030 0.002 TYR A 201 ARG 0.008 0.001 ARG H 33 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 20192 Ramachandran restraints generated. 10096 Oldfield, 0 Emsley, 10096 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 20192 Ramachandran restraints generated. 10096 Oldfield, 0 Emsley, 10096 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2542 residues out of total 9792 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 2 poor density : 2540 time to evaluate : 8.547 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 164 VAL cc_start: 0.9289 (m) cc_final: 0.8807 (p) REVERT: A 290 MET cc_start: 0.8529 (mmp) cc_final: 0.8020 (mmm) REVERT: A 368 MET cc_start: 0.5962 (tpt) cc_final: 0.5563 (tpt) REVERT: A 370 ASP cc_start: 0.8835 (t0) cc_final: 0.8113 (t0) REVERT: A 464 ASP cc_start: 0.7549 (t70) cc_final: 0.7279 (t70) REVERT: B 16 GLU cc_start: 0.8343 (mt-10) cc_final: 0.7976 (mt-10) REVERT: B 27 GLU cc_start: 0.7245 (tm-30) cc_final: 0.6608 (tm-30) REVERT: B 54 ASP cc_start: 0.7953 (p0) cc_final: 0.7214 (m-30) REVERT: B 72 HIS cc_start: 0.7425 (t70) cc_final: 0.7197 (t70) REVERT: C 370 ASP cc_start: 0.8569 (t0) cc_final: 0.7743 (t0) REVERT: C 489 MET cc_start: 0.3687 (ptp) cc_final: 0.3484 (ptp) REVERT: D 27 GLU cc_start: 0.7574 (tm-30) cc_final: 0.6830 (tm-30) REVERT: D 48 MET cc_start: 0.8411 (mtt) cc_final: 0.8211 (mtm) REVERT: D 53 GLN cc_start: 0.7969 (mt0) cc_final: 0.7581 (mt0) REVERT: E 164 VAL cc_start: 0.9293 (m) cc_final: 0.8800 (p) REVERT: E 290 MET cc_start: 0.8541 (mmp) cc_final: 0.8040 (mmm) REVERT: E 368 MET cc_start: 0.5939 (tpt) cc_final: 0.5560 (tpt) REVERT: E 370 ASP cc_start: 0.8845 (t0) cc_final: 0.8121 (t0) REVERT: E 464 ASP cc_start: 0.7552 (t70) cc_final: 0.7277 (t70) REVERT: F 16 GLU cc_start: 0.8323 (mt-10) cc_final: 0.7964 (mt-10) REVERT: F 27 GLU cc_start: 0.7415 (tm-30) cc_final: 0.6832 (tm-30) REVERT: F 54 ASP cc_start: 0.7951 (p0) cc_final: 0.7207 (m-30) REVERT: F 72 HIS cc_start: 0.7401 (t70) cc_final: 0.7122 (t70) REVERT: G 370 ASP cc_start: 0.8569 (t0) cc_final: 0.7748 (t0) REVERT: H 27 GLU cc_start: 0.7564 (tm-30) cc_final: 0.6831 (tm-30) REVERT: H 48 MET cc_start: 0.8427 (mtt) cc_final: 0.8224 (mtm) REVERT: H 53 GLN cc_start: 0.7965 (mt0) cc_final: 0.7575 (mt0) REVERT: I 164 VAL cc_start: 0.9298 (m) cc_final: 0.8828 (p) REVERT: I 290 MET cc_start: 0.8545 (mmp) cc_final: 0.8041 (mmm) REVERT: I 368 MET cc_start: 0.5942 (tpt) cc_final: 0.5559 (tpt) REVERT: I 370 ASP cc_start: 0.8848 (t0) cc_final: 0.8117 (t0) REVERT: I 464 ASP cc_start: 0.7542 (t70) cc_final: 0.7274 (t70) REVERT: J 16 GLU cc_start: 0.8334 (mt-10) cc_final: 0.7964 (mt-10) REVERT: J 27 GLU cc_start: 0.7381 (tm-30) cc_final: 0.6795 (tm-30) REVERT: J 54 ASP cc_start: 0.8055 (p0) cc_final: 0.7394 (m-30) REVERT: J 72 HIS cc_start: 0.7437 (t70) cc_final: 0.7201 (t70) REVERT: K 196 LEU cc_start: 0.9333 (mm) cc_final: 0.9129 (mm) REVERT: K 370 ASP cc_start: 0.8574 (t0) cc_final: 0.7757 (t0) REVERT: L 27 GLU cc_start: 0.7592 (tm-30) cc_final: 0.6815 (tm-30) REVERT: L 48 MET cc_start: 0.8422 (mtt) cc_final: 0.8217 (mtm) REVERT: L 53 GLN cc_start: 0.7961 (mt0) cc_final: 0.7577 (mt0) REVERT: M 164 VAL cc_start: 0.9297 (m) cc_final: 0.8827 (p) REVERT: M 290 MET cc_start: 0.8539 (mmp) cc_final: 0.8037 (mmm) REVERT: M 368 MET cc_start: 0.5942 (tpt) cc_final: 0.5564 (tpt) REVERT: M 370 ASP cc_start: 0.8835 (t0) cc_final: 0.8117 (t0) REVERT: M 464 ASP cc_start: 0.7524 (t70) cc_final: 0.7261 (t70) REVERT: N 16 GLU cc_start: 0.8307 (mt-10) cc_final: 0.7950 (mt-10) REVERT: N 27 GLU cc_start: 0.7380 (tm-30) cc_final: 0.6785 (tm-30) REVERT: N 54 ASP cc_start: 0.7956 (p0) cc_final: 0.7205 (m-30) REVERT: N 72 HIS cc_start: 0.7442 (t70) cc_final: 0.7202 (t70) REVERT: O 241 LEU cc_start: 0.8570 (tt) cc_final: 0.8364 (tt) REVERT: O 370 ASP cc_start: 0.8581 (t0) cc_final: 0.7765 (t0) REVERT: P 27 GLU cc_start: 0.7658 (tm-30) cc_final: 0.6903 (tm-30) REVERT: P 48 MET cc_start: 0.8424 (mtt) cc_final: 0.8211 (mtm) REVERT: P 53 GLN cc_start: 0.7968 (mt0) cc_final: 0.7580 (mt0) REVERT: Q 164 VAL cc_start: 0.9256 (m) cc_final: 0.8713 (p) REVERT: Q 290 MET cc_start: 0.8536 (mmp) cc_final: 0.8059 (mmm) REVERT: Q 368 MET cc_start: 0.5907 (tpt) cc_final: 0.5487 (tpt) REVERT: Q 370 ASP cc_start: 0.8846 (t0) cc_final: 0.8149 (t0) REVERT: Q 464 ASP cc_start: 0.7519 (t70) cc_final: 0.7259 (t70) REVERT: R 16 GLU cc_start: 0.8312 (mt-10) cc_final: 0.7968 (mt-10) REVERT: R 27 GLU cc_start: 0.7427 (tm-30) cc_final: 0.6839 (tm-30) REVERT: R 54 ASP cc_start: 0.7938 (p0) cc_final: 0.7213 (m-30) REVERT: R 72 HIS cc_start: 0.7406 (t70) cc_final: 0.7123 (t70) REVERT: S 63 TRP cc_start: 0.8528 (m-10) cc_final: 0.8300 (m-10) REVERT: S 92 ILE cc_start: 0.8852 (mt) cc_final: 0.8581 (mt) REVERT: S 370 ASP cc_start: 0.8582 (t0) cc_final: 0.7785 (t0) REVERT: T 27 GLU cc_start: 0.7624 (tm-30) cc_final: 0.6862 (tm-30) REVERT: T 53 GLN cc_start: 0.7962 (mt0) cc_final: 0.7604 (mt0) REVERT: U 164 VAL cc_start: 0.9291 (m) cc_final: 0.8809 (p) REVERT: U 290 MET cc_start: 0.8536 (mmp) cc_final: 0.8067 (mmm) REVERT: U 368 MET cc_start: 0.5947 (tpt) cc_final: 0.5611 (tpt) REVERT: U 370 ASP cc_start: 0.8829 (t0) cc_final: 0.8108 (t0) REVERT: U 464 ASP cc_start: 0.7527 (t70) cc_final: 0.7252 (t70) REVERT: V 16 GLU cc_start: 0.8360 (mt-10) cc_final: 0.7989 (mt-10) REVERT: V 27 GLU cc_start: 0.7248 (tm-30) cc_final: 0.6615 (tm-30) REVERT: V 54 ASP cc_start: 0.7967 (p0) cc_final: 0.7245 (m-30) REVERT: V 72 HIS cc_start: 0.7384 (t70) cc_final: 0.7126 (t70) REVERT: W 63 TRP cc_start: 0.8520 (m-10) cc_final: 0.8302 (m-10) REVERT: W 92 ILE cc_start: 0.8854 (mt) cc_final: 0.8591 (mt) REVERT: W 370 ASP cc_start: 0.8582 (t0) cc_final: 0.7764 (t0) REVERT: X 27 GLU cc_start: 0.7609 (tm-30) cc_final: 0.6846 (tm-30) REVERT: X 53 GLN cc_start: 0.7963 (mt0) cc_final: 0.7605 (mt0) REVERT: Y 164 VAL cc_start: 0.9264 (m) cc_final: 0.8765 (p) REVERT: Y 290 MET cc_start: 0.8538 (mmp) cc_final: 0.8055 (mmm) REVERT: Y 368 MET cc_start: 0.5948 (tpt) cc_final: 0.5620 (tpt) REVERT: Y 370 ASP cc_start: 0.8824 (t0) cc_final: 0.8116 (t0) REVERT: Y 464 ASP cc_start: 0.7530 (t70) cc_final: 0.7267 (t70) REVERT: Z 16 GLU cc_start: 0.8339 (mt-10) cc_final: 0.7969 (mt-10) REVERT: Z 27 GLU cc_start: 0.7271 (tm-30) cc_final: 0.6643 (tm-30) REVERT: Z 54 ASP cc_start: 0.8026 (p0) cc_final: 0.7504 (m-30) REVERT: Z 72 HIS cc_start: 0.7469 (t70) cc_final: 0.7147 (t70) REVERT: a 63 TRP cc_start: 0.8500 (m-10) cc_final: 0.8291 (m-10) REVERT: a 92 ILE cc_start: 0.8857 (mt) cc_final: 0.8538 (mt) REVERT: a 196 LEU cc_start: 0.9340 (mm) cc_final: 0.9136 (mm) REVERT: a 370 ASP cc_start: 0.8590 (t0) cc_final: 0.7772 (t0) REVERT: b 27 GLU cc_start: 0.7616 (tm-30) cc_final: 0.6842 (tm-30) REVERT: b 53 GLN cc_start: 0.7962 (mt0) cc_final: 0.7615 (mt0) REVERT: c 164 VAL cc_start: 0.9273 (m) cc_final: 0.8776 (p) REVERT: c 290 MET cc_start: 0.8428 (mmp) cc_final: 0.7770 (mmp) REVERT: c 368 MET cc_start: 0.5942 (tpt) cc_final: 0.5527 (tpt) REVERT: c 370 ASP cc_start: 0.8843 (t0) cc_final: 0.8131 (t0) REVERT: c 464 ASP cc_start: 0.7516 (t70) cc_final: 0.7261 (t70) REVERT: d 16 GLU cc_start: 0.8349 (mt-10) cc_final: 0.7987 (mt-10) REVERT: d 27 GLU cc_start: 0.7265 (tm-30) cc_final: 0.6639 (tm-30) REVERT: d 53 GLN cc_start: 0.7731 (mt0) cc_final: 0.7457 (mt0) REVERT: d 54 ASP cc_start: 0.8025 (p0) cc_final: 0.7518 (m-30) REVERT: d 72 HIS cc_start: 0.7412 (t70) cc_final: 0.7013 (t70) REVERT: e 63 TRP cc_start: 0.8495 (m-10) cc_final: 0.8290 (m-10) REVERT: e 92 ILE cc_start: 0.8848 (mt) cc_final: 0.8536 (mt) REVERT: e 196 LEU cc_start: 0.9342 (mm) cc_final: 0.9132 (mm) REVERT: e 370 ASP cc_start: 0.8592 (t0) cc_final: 0.7768 (t0) REVERT: f 27 GLU cc_start: 0.7614 (tm-30) cc_final: 0.6850 (tm-30) REVERT: f 48 MET cc_start: 0.8415 (mtt) cc_final: 0.8207 (mtt) REVERT: f 53 GLN cc_start: 0.7966 (mt0) cc_final: 0.7609 (mt0) outliers start: 2 outliers final: 2 residues processed: 2540 average time/residue: 0.9633 time to fit residues: 4352.8741 Evaluate side-chains 1699 residues out of total 9792 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 2 poor density : 1697 time to evaluate : 8.511 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 160 random chunks: chunk 52 optimal weight: 10.0000 chunk 139 optimal weight: 8.9990 chunk 30 optimal weight: 0.2980 chunk 90 optimal weight: 9.9990 chunk 38 optimal weight: 9.9990 chunk 154 optimal weight: 2.9990 chunk 128 optimal weight: 4.9990 chunk 71 optimal weight: 9.9990 chunk 12 optimal weight: 10.0000 chunk 51 optimal weight: 6.9990 chunk 81 optimal weight: 10.0000 overall best weight: 4.8588 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 171 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 222 HIS ** A 257 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 287 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 53 GLN ** C 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 257 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 287 HIS C 414 GLN ** D 21 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 47 GLN ** E 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 171 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 257 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 287 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** F 53 GLN ** G 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 257 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 287 HIS G 414 GLN ** H 21 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 47 GLN ** I 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 171 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 222 HIS ** I 257 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 287 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** J 53 GLN ** K 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 257 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 287 HIS K 414 GLN ** L 21 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 47 GLN ** M 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 171 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 222 HIS ** M 257 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 287 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** N 53 GLN ** O 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 257 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 287 HIS O 414 GLN ** P 21 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** P 47 GLN ** Q 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 171 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 257 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 287 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** R 53 GLN ** S 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 257 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 287 HIS S 414 GLN ** T 21 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** T 47 GLN ** U 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 171 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 222 HIS ** U 257 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 287 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** V 53 GLN ** W 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 257 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** W 287 HIS W 414 GLN ** X 21 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** X 47 GLN ** Y 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 171 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 222 HIS ** Y 257 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 287 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 257 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** a 287 HIS a 414 GLN ** b 21 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b 47 GLN ** c 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 171 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 222 HIS ** c 257 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 287 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 288 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 257 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e 287 HIS e 414 GLN ** f 21 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** f 47 GLN Total number of N/Q/H flips: 36 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7136 moved from start: 0.7041 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.080 127584 Z= 0.333 Angle : 0.798 12.232 173328 Z= 0.384 Chirality : 0.042 0.340 21440 Planarity : 0.005 0.064 22432 Dihedral : 5.670 67.349 19088 Min Nonbonded Distance : 2.020 Molprobity Statistics. All-atom Clashscore : 20.65 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.43 % Favored : 94.57 % Rotamer: Outliers : 0.06 % Allowed : 5.22 % Favored : 94.72 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.04 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.85 (0.08), residues: 10096 helix: -0.54 (0.06), residues: 5936 sheet: -1.01 (0.20), residues: 544 loop : -2.33 (0.10), residues: 3616 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.081 0.005 TRP U 341 HIS 0.014 0.002 HIS G 446 PHE 0.048 0.003 PHE M 494 TYR 0.030 0.003 TYR Y 462 ARG 0.011 0.001 ARG M 488 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 20192 Ramachandran restraints generated. 10096 Oldfield, 0 Emsley, 10096 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 20192 Ramachandran restraints generated. 10096 Oldfield, 0 Emsley, 10096 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2246 residues out of total 9792 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 6 poor density : 2240 time to evaluate : 8.589 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 164 VAL cc_start: 0.9294 (m) cc_final: 0.8853 (p) REVERT: A 290 MET cc_start: 0.8649 (mmp) cc_final: 0.7546 (mmp) REVERT: A 464 ASP cc_start: 0.7631 (t70) cc_final: 0.7320 (t70) REVERT: B 27 GLU cc_start: 0.7749 (tm-30) cc_final: 0.7425 (tm-30) REVERT: B 54 ASP cc_start: 0.8314 (p0) cc_final: 0.7487 (m-30) REVERT: C 126 SER cc_start: 0.9024 (m) cc_final: 0.8731 (m) REVERT: D 27 GLU cc_start: 0.7768 (tm-30) cc_final: 0.7422 (tm-30) REVERT: D 53 GLN cc_start: 0.7915 (mt0) cc_final: 0.7447 (mt0) REVERT: D 97 ILE cc_start: 0.9073 (mm) cc_final: 0.8850 (mm) REVERT: E 164 VAL cc_start: 0.9303 (m) cc_final: 0.8847 (p) REVERT: E 290 MET cc_start: 0.8658 (mmp) cc_final: 0.7539 (mmp) REVERT: E 338 TRP cc_start: 0.6840 (m-90) cc_final: 0.6530 (m-90) REVERT: E 464 ASP cc_start: 0.7622 (t70) cc_final: 0.7315 (t70) REVERT: F 27 GLU cc_start: 0.7744 (tm-30) cc_final: 0.7217 (tm-30) REVERT: F 54 ASP cc_start: 0.8318 (p0) cc_final: 0.7507 (m-30) REVERT: F 72 HIS cc_start: 0.7942 (t70) cc_final: 0.7567 (t-90) REVERT: F 97 ILE cc_start: 0.9295 (mm) cc_final: 0.9070 (mm) REVERT: G 126 SER cc_start: 0.8996 (m) cc_final: 0.8674 (m) REVERT: H 27 GLU cc_start: 0.7765 (tm-30) cc_final: 0.7434 (tm-30) REVERT: H 53 GLN cc_start: 0.7904 (mt0) cc_final: 0.7446 (mt0) REVERT: H 97 ILE cc_start: 0.9075 (mm) cc_final: 0.8852 (mm) REVERT: I 164 VAL cc_start: 0.9317 (m) cc_final: 0.8861 (p) REVERT: I 290 MET cc_start: 0.8667 (mmp) cc_final: 0.7539 (mmp) REVERT: I 464 ASP cc_start: 0.7626 (t70) cc_final: 0.7328 (t70) REVERT: J 27 GLU cc_start: 0.7752 (tm-30) cc_final: 0.7409 (tm-30) REVERT: J 54 ASP cc_start: 0.8296 (p0) cc_final: 0.7503 (m-30) REVERT: K 126 SER cc_start: 0.8998 (m) cc_final: 0.8684 (m) REVERT: L 27 GLU cc_start: 0.7765 (tm-30) cc_final: 0.7466 (tm-30) REVERT: L 53 GLN cc_start: 0.7909 (mt0) cc_final: 0.7449 (mt0) REVERT: L 97 ILE cc_start: 0.9075 (mm) cc_final: 0.8856 (mm) REVERT: M 164 VAL cc_start: 0.9304 (m) cc_final: 0.8859 (p) REVERT: M 290 MET cc_start: 0.8659 (mmp) cc_final: 0.7546 (mmp) REVERT: M 464 ASP cc_start: 0.7573 (t70) cc_final: 0.7321 (t70) REVERT: N 27 GLU cc_start: 0.7746 (tm-30) cc_final: 0.7398 (tm-30) REVERT: N 54 ASP cc_start: 0.8323 (p0) cc_final: 0.7497 (m-30) REVERT: O 126 SER cc_start: 0.8993 (m) cc_final: 0.8673 (m) REVERT: P 27 GLU cc_start: 0.7828 (tm-30) cc_final: 0.7530 (tm-30) REVERT: P 53 GLN cc_start: 0.7922 (mt0) cc_final: 0.7454 (mt0) REVERT: P 97 ILE cc_start: 0.9075 (mm) cc_final: 0.8853 (mm) REVERT: Q 14 ASP cc_start: 0.6399 (t0) cc_final: 0.5962 (t0) REVERT: Q 107 ILE cc_start: 0.9382 (mt) cc_final: 0.8984 (mm) REVERT: Q 164 VAL cc_start: 0.9330 (m) cc_final: 0.8848 (p) REVERT: Q 290 MET cc_start: 0.8657 (mmp) cc_final: 0.7663 (mmp) REVERT: Q 338 TRP cc_start: 0.6845 (m-90) cc_final: 0.6534 (m-90) REVERT: Q 464 ASP cc_start: 0.7615 (t70) cc_final: 0.7309 (t70) REVERT: R 27 GLU cc_start: 0.7749 (tm-30) cc_final: 0.7218 (tm-30) REVERT: R 54 ASP cc_start: 0.8315 (p0) cc_final: 0.7518 (m-30) REVERT: R 72 HIS cc_start: 0.7939 (t70) cc_final: 0.7569 (t-90) REVERT: R 97 ILE cc_start: 0.9290 (mm) cc_final: 0.9071 (mm) REVERT: T 27 GLU cc_start: 0.7819 (tm-30) cc_final: 0.7521 (tm-30) REVERT: T 91 ILE cc_start: 0.9446 (mt) cc_final: 0.9244 (mt) REVERT: T 97 ILE cc_start: 0.9120 (mm) cc_final: 0.8915 (mm) REVERT: U 107 ILE cc_start: 0.9043 (tt) cc_final: 0.8832 (tt) REVERT: U 164 VAL cc_start: 0.9285 (m) cc_final: 0.8779 (p) REVERT: U 290 MET cc_start: 0.8665 (mmp) cc_final: 0.7552 (mmp) REVERT: U 338 TRP cc_start: 0.6837 (m-90) cc_final: 0.6529 (m-90) REVERT: U 464 ASP cc_start: 0.7605 (t70) cc_final: 0.7311 (t70) REVERT: V 27 GLU cc_start: 0.7756 (tm-30) cc_final: 0.7442 (tm-30) REVERT: V 54 ASP cc_start: 0.8338 (p0) cc_final: 0.7517 (m-30) REVERT: X 27 GLU cc_start: 0.7801 (tm-30) cc_final: 0.7509 (tm-30) REVERT: X 91 ILE cc_start: 0.9447 (mt) cc_final: 0.9240 (mt) REVERT: X 97 ILE cc_start: 0.9121 (mm) cc_final: 0.8914 (mm) REVERT: Y 14 ASP cc_start: 0.6425 (t0) cc_final: 0.5968 (t0) REVERT: Y 107 ILE cc_start: 0.9386 (mt) cc_final: 0.8991 (mm) REVERT: Y 164 VAL cc_start: 0.9262 (m) cc_final: 0.8817 (p) REVERT: Y 290 MET cc_start: 0.8654 (mmp) cc_final: 0.7545 (mmp) REVERT: Y 464 ASP cc_start: 0.7613 (t70) cc_final: 0.7306 (t70) REVERT: Z 27 GLU cc_start: 0.7762 (tm-30) cc_final: 0.7403 (tm-30) REVERT: Z 50 ARG cc_start: 0.8866 (mmp80) cc_final: 0.8079 (mtm110) REVERT: Z 54 ASP cc_start: 0.8119 (p0) cc_final: 0.7422 (m-30) REVERT: b 27 GLU cc_start: 0.7798 (tm-30) cc_final: 0.7510 (tm-30) REVERT: b 91 ILE cc_start: 0.9448 (mt) cc_final: 0.9243 (mt) REVERT: b 97 ILE cc_start: 0.9117 (mm) cc_final: 0.8912 (mm) REVERT: c 14 ASP cc_start: 0.6429 (t0) cc_final: 0.5994 (t0) REVERT: c 107 ILE cc_start: 0.9392 (mt) cc_final: 0.8998 (mm) REVERT: c 164 VAL cc_start: 0.9297 (m) cc_final: 0.8835 (p) REVERT: c 290 MET cc_start: 0.8604 (mmp) cc_final: 0.7865 (mmp) REVERT: c 464 ASP cc_start: 0.7616 (t70) cc_final: 0.7308 (t70) REVERT: d 27 GLU cc_start: 0.7759 (tm-30) cc_final: 0.7373 (tm-30) REVERT: d 54 ASP cc_start: 0.8240 (p0) cc_final: 0.7430 (m-30) REVERT: d 62 MET cc_start: 0.7238 (ttt) cc_final: 0.6958 (ttt) REVERT: f 27 GLU cc_start: 0.7806 (tm-30) cc_final: 0.7513 (tm-30) REVERT: f 91 ILE cc_start: 0.9446 (mt) cc_final: 0.9239 (mt) outliers start: 6 outliers final: 0 residues processed: 2246 average time/residue: 0.9731 time to fit residues: 3887.6729 Evaluate side-chains 1671 residues out of total 9792 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 1671 time to evaluate : 8.533 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 160 random chunks: chunk 149 optimal weight: 0.9980 chunk 17 optimal weight: 0.7980 chunk 88 optimal weight: 2.9990 chunk 113 optimal weight: 2.9990 chunk 87 optimal weight: 2.9990 chunk 130 optimal weight: 1.9990 chunk 86 optimal weight: 0.9990 chunk 154 optimal weight: 9.9990 chunk 96 optimal weight: 0.8980 chunk 94 optimal weight: 9.9990 chunk 71 optimal weight: 3.9990 overall best weight: 1.1384 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 171 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 257 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 287 HIS B 41 GLN C 109 GLN ** C 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 257 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 403 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 414 GLN ** C 446 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 21 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 171 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 257 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 287 HIS ** G 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 257 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 414 GLN ** H 21 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 171 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 257 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 287 HIS J 41 GLN K 109 GLN ** K 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 257 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 414 GLN ** L 21 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 171 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 202 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 257 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 287 HIS N 41 GLN O 109 GLN ** O 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 257 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 414 GLN ** P 21 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 171 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 257 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 287 HIS ** S 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 257 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 414 GLN ** S 446 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 21 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** T 53 GLN ** U 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 171 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 257 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** U 287 HIS V 53 GLN ** W 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 257 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 403 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** W 414 GLN ** X 21 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** X 53 GLN ** Y 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 171 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 257 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 287 HIS ** a 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 257 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** a 414 GLN ** b 21 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b 53 GLN ** c 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 171 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 257 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 287 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 288 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** d 41 GLN ** e 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 257 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e 414 GLN ** f 21 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** f 53 GLN Total number of N/Q/H flips: 27 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7037 moved from start: 0.7287 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.045 127584 Z= 0.186 Angle : 0.687 10.393 173328 Z= 0.329 Chirality : 0.038 0.371 21440 Planarity : 0.004 0.048 22432 Dihedral : 5.310 64.366 19088 Min Nonbonded Distance : 2.150 Molprobity Statistics. All-atom Clashscore : 18.34 Ramachandran Plot: Outliers : 0.08 % Allowed : 4.89 % Favored : 95.03 % Rotamer: Outliers : 0.00 % Allowed : 2.03 % Favored : 97.97 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.55 (0.08), residues: 10096 helix: -0.27 (0.07), residues: 6016 sheet: -0.52 (0.22), residues: 544 loop : -2.37 (0.10), residues: 3536 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.042 0.003 TRP Z 28 HIS 0.009 0.001 HIS K 446 PHE 0.031 0.002 PHE Q 494 TYR 0.042 0.002 TYR U 114 ARG 0.007 0.001 ARG I 97 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 20192 Ramachandran restraints generated. 10096 Oldfield, 0 Emsley, 10096 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 20192 Ramachandran restraints generated. 10096 Oldfield, 0 Emsley, 10096 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2367 residues out of total 9792 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 2367 time to evaluate : 8.826 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 72 MET cc_start: 0.8012 (mmp) cc_final: 0.7803 (mmp) REVERT: A 146 ASN cc_start: 0.8522 (p0) cc_final: 0.8314 (p0) REVERT: A 164 VAL cc_start: 0.9213 (m) cc_final: 0.8753 (p) REVERT: A 180 TRP cc_start: 0.8493 (m100) cc_final: 0.8172 (m100) REVERT: A 290 MET cc_start: 0.8634 (mmp) cc_final: 0.7836 (mmp) REVERT: B 27 GLU cc_start: 0.7661 (tm-30) cc_final: 0.7266 (tm-30) REVERT: B 50 ARG cc_start: 0.8777 (mmp80) cc_final: 0.8444 (tpt170) REVERT: C 63 TRP cc_start: 0.8660 (m-10) cc_final: 0.8402 (m-10) REVERT: C 368 MET cc_start: 0.5692 (tpt) cc_final: 0.5383 (tpp) REVERT: C 447 TYR cc_start: 0.7858 (t80) cc_final: 0.7613 (t80) REVERT: D 27 GLU cc_start: 0.7907 (tm-30) cc_final: 0.7516 (tm-30) REVERT: D 53 GLN cc_start: 0.7816 (mt0) cc_final: 0.7464 (mt0) REVERT: E 164 VAL cc_start: 0.9233 (m) cc_final: 0.8741 (p) REVERT: E 180 TRP cc_start: 0.8486 (m100) cc_final: 0.8159 (m100) REVERT: E 213 HIS cc_start: 0.7098 (p-80) cc_final: 0.6757 (p90) REVERT: E 290 MET cc_start: 0.8625 (mmp) cc_final: 0.7833 (mmp) REVERT: F 27 GLU cc_start: 0.7678 (tm-30) cc_final: 0.7313 (tm-30) REVERT: F 50 ARG cc_start: 0.8765 (mmp80) cc_final: 0.8404 (tpt170) REVERT: F 72 HIS cc_start: 0.7571 (t70) cc_final: 0.7312 (t70) REVERT: F 97 ILE cc_start: 0.9251 (mm) cc_final: 0.8991 (mm) REVERT: G 63 TRP cc_start: 0.8660 (m-10) cc_final: 0.8405 (m-10) REVERT: G 172 CYS cc_start: 0.8374 (t) cc_final: 0.8145 (t) REVERT: G 447 TYR cc_start: 0.7868 (t80) cc_final: 0.7632 (t80) REVERT: H 27 GLU cc_start: 0.7905 (tm-30) cc_final: 0.7485 (tm-30) REVERT: H 53 GLN cc_start: 0.7812 (mt0) cc_final: 0.7461 (mt0) REVERT: I 72 MET cc_start: 0.8089 (mmp) cc_final: 0.7846 (mmp) REVERT: I 146 ASN cc_start: 0.8532 (p0) cc_final: 0.8331 (p0) REVERT: I 164 VAL cc_start: 0.9241 (m) cc_final: 0.8758 (p) REVERT: I 180 TRP cc_start: 0.8402 (m100) cc_final: 0.8092 (m100) REVERT: I 290 MET cc_start: 0.8650 (mmp) cc_final: 0.7861 (mmp) REVERT: J 27 GLU cc_start: 0.7675 (tm-30) cc_final: 0.7239 (tm-30) REVERT: J 54 ASP cc_start: 0.8103 (p0) cc_final: 0.7308 (m-30) REVERT: K 63 TRP cc_start: 0.8652 (m-10) cc_final: 0.8399 (m-10) REVERT: K 368 MET cc_start: 0.5712 (tpt) cc_final: 0.5390 (tpp) REVERT: K 447 TYR cc_start: 0.7868 (t80) cc_final: 0.7638 (t80) REVERT: L 27 GLU cc_start: 0.7845 (tm-30) cc_final: 0.7487 (tm-30) REVERT: L 53 GLN cc_start: 0.7803 (mt0) cc_final: 0.7453 (mt0) REVERT: M 164 VAL cc_start: 0.9235 (m) cc_final: 0.8762 (p) REVERT: M 180 TRP cc_start: 0.8398 (m100) cc_final: 0.8148 (m100) REVERT: M 290 MET cc_start: 0.8633 (mmp) cc_final: 0.7847 (mmp) REVERT: M 464 ASP cc_start: 0.7475 (t70) cc_final: 0.7220 (t70) REVERT: N 27 GLU cc_start: 0.7669 (tm-30) cc_final: 0.7233 (tm-30) REVERT: N 50 ARG cc_start: 0.8788 (mmp80) cc_final: 0.8446 (tpt170) REVERT: O 63 TRP cc_start: 0.8646 (m-10) cc_final: 0.8404 (m-10) REVERT: O 368 MET cc_start: 0.5661 (tpt) cc_final: 0.5366 (tpp) REVERT: O 447 TYR cc_start: 0.7885 (t80) cc_final: 0.7645 (t80) REVERT: P 27 GLU cc_start: 0.7819 (tm-30) cc_final: 0.7511 (tm-30) REVERT: P 53 GLN cc_start: 0.7820 (mt0) cc_final: 0.7469 (mt0) REVERT: Q 164 VAL cc_start: 0.9207 (m) cc_final: 0.8731 (p) REVERT: Q 180 TRP cc_start: 0.8472 (m100) cc_final: 0.8156 (m100) REVERT: Q 192 VAL cc_start: 0.9140 (m) cc_final: 0.8522 (t) REVERT: Q 213 HIS cc_start: 0.7078 (p-80) cc_final: 0.6750 (p90) REVERT: Q 290 MET cc_start: 0.8626 (mmp) cc_final: 0.7838 (mmp) REVERT: Q 447 TYR cc_start: 0.8062 (t80) cc_final: 0.7792 (t80) REVERT: R 27 GLU cc_start: 0.7684 (tm-30) cc_final: 0.7328 (tm-30) REVERT: R 50 ARG cc_start: 0.8784 (mmp80) cc_final: 0.8416 (tpt170) REVERT: R 72 HIS cc_start: 0.7565 (t70) cc_final: 0.7303 (t70) REVERT: R 97 ILE cc_start: 0.9248 (mm) cc_final: 0.8987 (mm) REVERT: S 63 TRP cc_start: 0.8582 (m-10) cc_final: 0.8378 (m-10) REVERT: S 368 MET cc_start: 0.5746 (tpt) cc_final: 0.5441 (tpp) REVERT: S 447 TYR cc_start: 0.7851 (t80) cc_final: 0.7615 (t80) REVERT: T 27 GLU cc_start: 0.7950 (tm-30) cc_final: 0.7456 (tm-30) REVERT: U 72 MET cc_start: 0.8205 (mmp) cc_final: 0.7951 (mmp) REVERT: U 164 VAL cc_start: 0.9153 (m) cc_final: 0.8682 (p) REVERT: U 180 TRP cc_start: 0.8468 (m100) cc_final: 0.8115 (m100) REVERT: U 192 VAL cc_start: 0.9154 (m) cc_final: 0.8492 (t) REVERT: U 290 MET cc_start: 0.8647 (mmp) cc_final: 0.7838 (mmp) REVERT: U 447 TYR cc_start: 0.8056 (t80) cc_final: 0.7778 (t80) REVERT: V 27 GLU cc_start: 0.7580 (tm-30) cc_final: 0.7216 (tm-30) REVERT: V 54 ASP cc_start: 0.7997 (p0) cc_final: 0.7223 (m-30) REVERT: W 63 TRP cc_start: 0.8576 (m-10) cc_final: 0.8364 (m-10) REVERT: W 368 MET cc_start: 0.5757 (tpt) cc_final: 0.5444 (tpp) REVERT: W 447 TYR cc_start: 0.7866 (t80) cc_final: 0.7629 (t80) REVERT: X 27 GLU cc_start: 0.7918 (tm-30) cc_final: 0.7394 (tm-30) REVERT: X 91 ILE cc_start: 0.9273 (mt) cc_final: 0.9016 (mt) REVERT: X 105 LEU cc_start: 0.9375 (tp) cc_final: 0.9163 (tp) REVERT: Y 72 MET cc_start: 0.8202 (mmp) cc_final: 0.7950 (mmp) REVERT: Y 164 VAL cc_start: 0.9182 (m) cc_final: 0.8718 (p) REVERT: Y 180 TRP cc_start: 0.8477 (m100) cc_final: 0.8160 (m100) REVERT: Y 192 VAL cc_start: 0.9168 (m) cc_final: 0.8506 (t) REVERT: Y 290 MET cc_start: 0.8640 (mmp) cc_final: 0.7844 (mmp) REVERT: Y 447 TYR cc_start: 0.8054 (t80) cc_final: 0.7779 (t80) REVERT: Z 27 GLU cc_start: 0.7775 (tm-30) cc_final: 0.7317 (tm-30) REVERT: Z 53 GLN cc_start: 0.7830 (mt0) cc_final: 0.7535 (mt0) REVERT: Z 54 ASP cc_start: 0.7842 (p0) cc_final: 0.7238 (m-30) REVERT: a 368 MET cc_start: 0.5732 (tpt) cc_final: 0.5427 (tpp) REVERT: a 447 TYR cc_start: 0.7865 (t80) cc_final: 0.7634 (t80) REVERT: b 27 GLU cc_start: 0.7918 (tm-30) cc_final: 0.7393 (tm-30) REVERT: c 72 MET cc_start: 0.8195 (mmp) cc_final: 0.7925 (mmp) REVERT: c 164 VAL cc_start: 0.9194 (m) cc_final: 0.8732 (p) REVERT: c 180 TRP cc_start: 0.8469 (m100) cc_final: 0.8151 (m100) REVERT: c 192 VAL cc_start: 0.9168 (m) cc_final: 0.8498 (t) REVERT: c 447 TYR cc_start: 0.8053 (t80) cc_final: 0.7784 (t80) REVERT: d 27 GLU cc_start: 0.7750 (tm-30) cc_final: 0.7264 (tm-30) REVERT: d 30 ASN cc_start: 0.8178 (t0) cc_final: 0.7394 (t0) REVERT: d 54 ASP cc_start: 0.7844 (p0) cc_final: 0.7267 (m-30) REVERT: e 368 MET cc_start: 0.5767 (tpt) cc_final: 0.5443 (tpp) REVERT: e 447 TYR cc_start: 0.7875 (t80) cc_final: 0.7632 (t80) REVERT: f 27 GLU cc_start: 0.7957 (tm-30) cc_final: 0.7462 (tm-30) outliers start: 0 outliers final: 0 residues processed: 2367 average time/residue: 0.9584 time to fit residues: 4020.1466 Evaluate side-chains 1708 residues out of total 9792 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 1708 time to evaluate : 8.497 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 160 random chunks: chunk 95 optimal weight: 8.9990 chunk 61 optimal weight: 4.9990 chunk 92 optimal weight: 10.0000 chunk 46 optimal weight: 0.9990 chunk 30 optimal weight: 1.9990 chunk 29 optimal weight: 3.9990 chunk 98 optimal weight: 3.9990 chunk 105 optimal weight: 10.0000 chunk 76 optimal weight: 5.9990 chunk 14 optimal weight: 4.9990 chunk 121 optimal weight: 2.9990 overall best weight: 2.7990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 171 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 202 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 257 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 53 GLN ** C 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 257 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 414 GLN ** C 446 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 21 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 47 GLN ** E 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 171 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 202 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 257 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 53 GLN ** G 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 257 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 414 GLN ** H 21 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 47 GLN ** I 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 171 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 257 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 53 GLN ** K 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 257 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 414 GLN ** L 21 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 47 GLN ** M 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 171 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 257 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 53 GLN ** O 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 257 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 414 GLN ** P 21 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** P 47 GLN ** Q 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 171 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 202 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 257 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 53 GLN ** S 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 257 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 414 GLN ** S 446 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** T 47 GLN ** U 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 171 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 202 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 257 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 53 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 257 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** W 414 GLN ** X 21 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** X 47 GLN ** Y 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 171 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 202 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 257 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** a 74 GLN ** a 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 257 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** a 414 GLN ** b 21 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b 47 GLN ** c 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 171 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 202 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 257 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 287 HIS ** c 288 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** c 403 ASN d 40 GLN e 74 GLN ** e 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 257 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e 414 GLN f 47 GLN Total number of N/Q/H flips: 26 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7105 moved from start: 0.7586 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.054 127584 Z= 0.234 Angle : 0.715 11.505 173328 Z= 0.342 Chirality : 0.039 0.300 21440 Planarity : 0.004 0.077 22432 Dihedral : 5.288 67.189 19088 Min Nonbonded Distance : 2.076 Molprobity Statistics. All-atom Clashscore : 19.73 Ramachandran Plot: Outliers : 0.16 % Allowed : 5.38 % Favored : 94.46 % Rotamer: Outliers : 0.01 % Allowed : 1.78 % Favored : 98.21 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.45 (0.08), residues: 10096 helix: -0.14 (0.07), residues: 5920 sheet: -0.36 (0.23), residues: 544 loop : -2.41 (0.09), residues: 3632 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.064 0.004 TRP c 341 HIS 0.008 0.001 HIS G 446 PHE 0.055 0.002 PHE O 23 TYR 0.021 0.002 TYR K 462 ARG 0.028 0.001 ARG S 366 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 20192 Ramachandran restraints generated. 10096 Oldfield, 0 Emsley, 10096 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 20192 Ramachandran restraints generated. 10096 Oldfield, 0 Emsley, 10096 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2161 residues out of total 9792 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 2160 time to evaluate : 8.556 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 164 VAL cc_start: 0.9273 (m) cc_final: 0.8802 (p) REVERT: A 180 TRP cc_start: 0.8470 (m100) cc_final: 0.8120 (m100) REVERT: A 290 MET cc_start: 0.8693 (mmp) cc_final: 0.7894 (mmp) REVERT: A 405 LEU cc_start: 0.8871 (mt) cc_final: 0.8642 (mt) REVERT: B 27 GLU cc_start: 0.7669 (tm-30) cc_final: 0.7366 (tm-30) REVERT: B 28 TRP cc_start: 0.7108 (m100) cc_final: 0.6757 (m100) REVERT: B 50 ARG cc_start: 0.8625 (mmp80) cc_final: 0.8119 (mtm110) REVERT: B 54 ASP cc_start: 0.8088 (p0) cc_final: 0.7317 (m-30) REVERT: C 63 TRP cc_start: 0.8548 (m-10) cc_final: 0.8260 (m-10) REVERT: C 447 TYR cc_start: 0.7802 (t80) cc_final: 0.7563 (t80) REVERT: D 27 GLU cc_start: 0.8080 (tm-30) cc_final: 0.7853 (tm-30) REVERT: D 53 GLN cc_start: 0.7953 (mt0) cc_final: 0.7557 (mt0) REVERT: E 164 VAL cc_start: 0.9284 (m) cc_final: 0.8802 (p) REVERT: E 180 TRP cc_start: 0.8457 (m100) cc_final: 0.8099 (m100) REVERT: E 290 MET cc_start: 0.8689 (mmp) cc_final: 0.7894 (mmp) REVERT: E 405 LEU cc_start: 0.8878 (mt) cc_final: 0.8648 (mt) REVERT: F 25 LEU cc_start: 0.9032 (mt) cc_final: 0.8797 (mp) REVERT: F 27 GLU cc_start: 0.7811 (tm-30) cc_final: 0.7461 (tm-30) REVERT: F 28 TRP cc_start: 0.7496 (m100) cc_final: 0.7160 (m100) REVERT: F 50 ARG cc_start: 0.8606 (mmp80) cc_final: 0.8085 (mtm110) REVERT: F 54 ASP cc_start: 0.8120 (p0) cc_final: 0.7343 (m-30) REVERT: F 72 HIS cc_start: 0.7927 (t70) cc_final: 0.7418 (t-90) REVERT: F 97 ILE cc_start: 0.9317 (mm) cc_final: 0.9080 (mm) REVERT: G 63 TRP cc_start: 0.8541 (m-10) cc_final: 0.8259 (m-10) REVERT: G 447 TYR cc_start: 0.7966 (t80) cc_final: 0.7764 (t80) REVERT: H 27 GLU cc_start: 0.8073 (tm-30) cc_final: 0.7851 (tm-30) REVERT: H 53 GLN cc_start: 0.7948 (mt0) cc_final: 0.7558 (mt0) REVERT: I 164 VAL cc_start: 0.9303 (m) cc_final: 0.8756 (p) REVERT: I 180 TRP cc_start: 0.8428 (m100) cc_final: 0.8066 (m100) REVERT: I 290 MET cc_start: 0.8692 (mmp) cc_final: 0.7910 (mmp) REVERT: I 405 LEU cc_start: 0.8877 (mt) cc_final: 0.8641 (mt) REVERT: J 27 GLU cc_start: 0.7626 (tm-30) cc_final: 0.7321 (tm-30) REVERT: J 28 TRP cc_start: 0.7187 (m100) cc_final: 0.6816 (m100) REVERT: J 50 ARG cc_start: 0.8640 (mmp80) cc_final: 0.8074 (mtm110) REVERT: J 54 ASP cc_start: 0.8151 (p0) cc_final: 0.7358 (m-30) REVERT: J 72 HIS cc_start: 0.8051 (t70) cc_final: 0.7774 (t70) REVERT: K 63 TRP cc_start: 0.8546 (m-10) cc_final: 0.8259 (m-10) REVERT: K 447 TYR cc_start: 0.7970 (t80) cc_final: 0.7765 (t80) REVERT: L 27 GLU cc_start: 0.8036 (tm-30) cc_final: 0.7797 (tm-30) REVERT: L 53 GLN cc_start: 0.7936 (mt0) cc_final: 0.7550 (mt0) REVERT: M 164 VAL cc_start: 0.9306 (m) cc_final: 0.8769 (p) REVERT: M 180 TRP cc_start: 0.8497 (m100) cc_final: 0.8128 (m100) REVERT: M 290 MET cc_start: 0.8693 (mmp) cc_final: 0.7912 (mmp) REVERT: M 405 LEU cc_start: 0.8884 (mt) cc_final: 0.8643 (mt) REVERT: M 464 ASP cc_start: 0.7443 (t70) cc_final: 0.7147 (t70) REVERT: N 27 GLU cc_start: 0.7651 (tm-30) cc_final: 0.7344 (tm-30) REVERT: N 28 TRP cc_start: 0.7111 (m100) cc_final: 0.6774 (m-10) REVERT: N 50 ARG cc_start: 0.8634 (mmp80) cc_final: 0.8112 (mtm110) REVERT: N 54 ASP cc_start: 0.8099 (p0) cc_final: 0.7336 (m-30) REVERT: N 72 HIS cc_start: 0.8024 (t70) cc_final: 0.7790 (t70) REVERT: O 63 TRP cc_start: 0.8547 (m-10) cc_final: 0.8267 (m-10) REVERT: O 447 TYR cc_start: 0.7978 (t80) cc_final: 0.7772 (t80) REVERT: P 53 GLN cc_start: 0.7947 (mt0) cc_final: 0.7551 (mt0) REVERT: Q 102 MET cc_start: 0.8637 (mmm) cc_final: 0.8006 (mmt) REVERT: Q 107 ILE cc_start: 0.9361 (mt) cc_final: 0.9047 (mt) REVERT: Q 164 VAL cc_start: 0.9237 (m) cc_final: 0.8640 (p) REVERT: Q 180 TRP cc_start: 0.8440 (m100) cc_final: 0.8115 (m100) REVERT: Q 290 MET cc_start: 0.8684 (mmp) cc_final: 0.7908 (mmp) REVERT: Q 300 LEU cc_start: 0.9164 (tp) cc_final: 0.8794 (tp) REVERT: Q 405 LEU cc_start: 0.8857 (mt) cc_final: 0.8621 (mt) REVERT: Q 447 TYR cc_start: 0.8047 (t80) cc_final: 0.7662 (t80) REVERT: R 25 LEU cc_start: 0.9039 (mt) cc_final: 0.8802 (mp) REVERT: R 27 GLU cc_start: 0.7831 (tm-30) cc_final: 0.7475 (tm-30) REVERT: R 28 TRP cc_start: 0.7490 (m100) cc_final: 0.7161 (m100) REVERT: R 50 ARG cc_start: 0.8618 (mmp80) cc_final: 0.8083 (mtm110) REVERT: R 54 ASP cc_start: 0.8127 (p0) cc_final: 0.7368 (m-30) REVERT: R 72 HIS cc_start: 0.7927 (t70) cc_final: 0.7405 (t-90) REVERT: R 97 ILE cc_start: 0.9310 (mm) cc_final: 0.9078 (mm) REVERT: S 63 TRP cc_start: 0.8595 (m-10) cc_final: 0.8364 (m-10) REVERT: S 447 TYR cc_start: 0.7804 (t80) cc_final: 0.7559 (t80) REVERT: T 27 GLU cc_start: 0.8051 (tm-30) cc_final: 0.7801 (tm-30) REVERT: U 101 MET cc_start: 0.8668 (tmm) cc_final: 0.8290 (tmm) REVERT: U 164 VAL cc_start: 0.9192 (m) cc_final: 0.8688 (p) REVERT: U 180 TRP cc_start: 0.8462 (m100) cc_final: 0.8191 (m100) REVERT: U 290 MET cc_start: 0.8700 (mmp) cc_final: 0.7875 (mmp) REVERT: U 405 LEU cc_start: 0.8848 (mt) cc_final: 0.8625 (mt) REVERT: U 447 TYR cc_start: 0.8030 (t80) cc_final: 0.7654 (t80) REVERT: V 27 GLU cc_start: 0.7663 (tm-30) cc_final: 0.7232 (tm-30) REVERT: V 50 ARG cc_start: 0.8778 (mmp80) cc_final: 0.8075 (mtm110) REVERT: V 54 ASP cc_start: 0.7958 (p0) cc_final: 0.7144 (m-30) REVERT: V 72 HIS cc_start: 0.7853 (t70) cc_final: 0.7600 (t-90) REVERT: W 63 TRP cc_start: 0.8550 (m-10) cc_final: 0.8299 (m-10) REVERT: W 447 TYR cc_start: 0.7968 (t80) cc_final: 0.7766 (t80) REVERT: X 27 GLU cc_start: 0.7990 (tm-30) cc_final: 0.7724 (tm-30) REVERT: X 105 LEU cc_start: 0.9412 (tp) cc_final: 0.9198 (tp) REVERT: Y 102 MET cc_start: 0.8662 (mmm) cc_final: 0.8022 (mmt) REVERT: Y 107 ILE cc_start: 0.9364 (mt) cc_final: 0.9051 (mt) REVERT: Y 164 VAL cc_start: 0.9210 (m) cc_final: 0.8638 (p) REVERT: Y 180 TRP cc_start: 0.8433 (m100) cc_final: 0.8117 (m100) REVERT: Y 290 MET cc_start: 0.8712 (mmp) cc_final: 0.7893 (mmp) REVERT: Y 405 LEU cc_start: 0.8845 (mt) cc_final: 0.8623 (mt) REVERT: Y 447 TYR cc_start: 0.8028 (t80) cc_final: 0.7648 (t80) REVERT: Z 54 ASP cc_start: 0.7822 (p0) cc_final: 0.7264 (m-30) REVERT: a 447 TYR cc_start: 0.7969 (t80) cc_final: 0.7764 (t80) REVERT: b 27 GLU cc_start: 0.7999 (tm-30) cc_final: 0.7737 (tm-30) REVERT: c 102 MET cc_start: 0.8635 (mmm) cc_final: 0.8025 (mmt) REVERT: c 107 ILE cc_start: 0.9361 (mt) cc_final: 0.9057 (mt) REVERT: c 164 VAL cc_start: 0.9210 (m) cc_final: 0.8618 (p) REVERT: c 180 TRP cc_start: 0.8428 (m100) cc_final: 0.8109 (m100) REVERT: c 290 MET cc_start: 0.8579 (mmp) cc_final: 0.8027 (mmp) REVERT: c 300 LEU cc_start: 0.9170 (tp) cc_final: 0.8838 (tp) REVERT: c 405 LEU cc_start: 0.8839 (mt) cc_final: 0.8616 (mt) REVERT: c 447 TYR cc_start: 0.8038 (t80) cc_final: 0.7654 (t80) REVERT: d 16 GLU cc_start: 0.8377 (mt-10) cc_final: 0.8154 (mt-10) REVERT: d 54 ASP cc_start: 0.7943 (p0) cc_final: 0.7416 (m-30) REVERT: e 447 TYR cc_start: 0.7967 (t80) cc_final: 0.7765 (t80) REVERT: f 27 GLU cc_start: 0.8107 (tm-30) cc_final: 0.7830 (tm-30) outliers start: 1 outliers final: 0 residues processed: 2161 average time/residue: 0.9610 time to fit residues: 3697.7950 Evaluate side-chains 1675 residues out of total 9792 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 1675 time to evaluate : 8.537 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 160 random chunks: chunk 140 optimal weight: 0.9990 chunk 147 optimal weight: 0.6980 chunk 134 optimal weight: 8.9990 chunk 143 optimal weight: 0.9990 chunk 86 optimal weight: 2.9990 chunk 62 optimal weight: 9.9990 chunk 112 optimal weight: 6.9990 chunk 44 optimal weight: 8.9990 chunk 129 optimal weight: 0.8980 chunk 135 optimal weight: 1.9990 chunk 94 optimal weight: 9.9990 overall best weight: 1.1186 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 171 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 257 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 53 GLN ** C 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 257 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 414 GLN ** C 446 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 21 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 47 GLN ** E 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 171 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 257 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 53 GLN ** G 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 257 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 414 GLN ** H 21 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 47 GLN ** I 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 171 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 257 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 47 GLN J 53 GLN ** K 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 257 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 414 GLN ** L 21 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 47 GLN ** M 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 171 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 257 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 403 ASN N 53 GLN ** O 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 257 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 414 GLN P 47 GLN ** Q 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 171 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 257 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 53 GLN ** S 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 257 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 414 GLN ** S 446 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 21 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** T 47 GLN ** U 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 171 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 257 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 257 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** W 414 GLN ** X 21 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** X 47 GLN ** Y 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 171 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 257 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** a 74 GLN ** a 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 257 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** a 414 GLN ** b 21 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b 47 GLN ** c 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 171 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 257 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 288 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** e 74 GLN ** e 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 257 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e 414 GLN ** f 21 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** f 47 GLN Total number of N/Q/H flips: 25 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7052 moved from start: 0.7800 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.087 127584 Z= 0.179 Angle : 0.677 11.594 173328 Z= 0.323 Chirality : 0.037 0.311 21440 Planarity : 0.004 0.077 22432 Dihedral : 5.127 68.712 19088 Min Nonbonded Distance : 2.072 Molprobity Statistics. All-atom Clashscore : 17.36 Ramachandran Plot: Outliers : 0.16 % Allowed : 5.00 % Favored : 94.84 % Rotamer: Outliers : 0.00 % Allowed : 0.87 % Favored : 99.13 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.30 (0.08), residues: 10096 helix: 0.00 (0.07), residues: 5904 sheet: -0.54 (0.21), residues: 624 loop : -2.34 (0.09), residues: 3568 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.065 0.003 TRP I 341 HIS 0.011 0.001 HIS c 287 PHE 0.020 0.002 PHE c 494 TYR 0.025 0.002 TYR a 462 ARG 0.008 0.001 ARG O 97 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 20192 Ramachandran restraints generated. 10096 Oldfield, 0 Emsley, 10096 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 20192 Ramachandran restraints generated. 10096 Oldfield, 0 Emsley, 10096 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2281 residues out of total 9792 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 2281 time to evaluate : 8.665 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 164 VAL cc_start: 0.9254 (m) cc_final: 0.8795 (p) REVERT: A 180 TRP cc_start: 0.8512 (m100) cc_final: 0.8121 (m100) REVERT: A 300 LEU cc_start: 0.9021 (tp) cc_final: 0.8690 (tp) REVERT: A 447 TYR cc_start: 0.8020 (t80) cc_final: 0.7802 (t80) REVERT: B 28 TRP cc_start: 0.7014 (m100) cc_final: 0.6582 (m100) REVERT: B 50 ARG cc_start: 0.8598 (mmp80) cc_final: 0.8096 (mtm110) REVERT: B 54 ASP cc_start: 0.8001 (p0) cc_final: 0.7312 (m-30) REVERT: C 63 TRP cc_start: 0.8475 (m-10) cc_final: 0.8140 (m-10) REVERT: C 447 TYR cc_start: 0.7721 (t80) cc_final: 0.7496 (t80) REVERT: C 484 MET cc_start: 0.7663 (mpp) cc_final: 0.6942 (mpp) REVERT: D 53 GLN cc_start: 0.7846 (mt0) cc_final: 0.7599 (mt0) REVERT: D 67 VAL cc_start: 0.8660 (t) cc_final: 0.8446 (t) REVERT: E 164 VAL cc_start: 0.9264 (m) cc_final: 0.8789 (p) REVERT: E 180 TRP cc_start: 0.8491 (m100) cc_final: 0.8103 (m100) REVERT: E 232 LEU cc_start: 0.9028 (mp) cc_final: 0.8745 (tp) REVERT: E 300 LEU cc_start: 0.9092 (tp) cc_final: 0.8755 (tp) REVERT: E 338 TRP cc_start: 0.6879 (m-90) cc_final: 0.6406 (m-90) REVERT: E 447 TYR cc_start: 0.8031 (t80) cc_final: 0.7823 (t80) REVERT: F 27 GLU cc_start: 0.7705 (tm-30) cc_final: 0.7431 (tm-30) REVERT: F 28 TRP cc_start: 0.7373 (m100) cc_final: 0.6988 (m100) REVERT: F 50 ARG cc_start: 0.8588 (mmp80) cc_final: 0.8088 (mtm110) REVERT: F 54 ASP cc_start: 0.8023 (p0) cc_final: 0.7375 (m-30) REVERT: F 97 ILE cc_start: 0.9324 (mm) cc_final: 0.9096 (mm) REVERT: F 107 GLU cc_start: 0.7865 (tt0) cc_final: 0.7575 (pt0) REVERT: G 63 TRP cc_start: 0.8492 (m-10) cc_final: 0.8142 (m-10) REVERT: G 447 TYR cc_start: 0.7879 (t80) cc_final: 0.7673 (t80) REVERT: G 484 MET cc_start: 0.7656 (mpp) cc_final: 0.6952 (mpp) REVERT: H 53 GLN cc_start: 0.7851 (mt0) cc_final: 0.7595 (mt0) REVERT: H 67 VAL cc_start: 0.8651 (t) cc_final: 0.8436 (t) REVERT: I 164 VAL cc_start: 0.9324 (m) cc_final: 0.9048 (p) REVERT: I 180 TRP cc_start: 0.8408 (m100) cc_final: 0.8028 (m100) REVERT: I 203 ILE cc_start: 0.9126 (mt) cc_final: 0.8855 (mt) REVERT: I 232 LEU cc_start: 0.8960 (mp) cc_final: 0.8646 (tp) REVERT: I 447 TYR cc_start: 0.8026 (t80) cc_final: 0.7817 (t80) REVERT: J 28 TRP cc_start: 0.7020 (m100) cc_final: 0.6585 (m100) REVERT: J 54 ASP cc_start: 0.8061 (p0) cc_final: 0.7322 (m-30) REVERT: J 72 HIS cc_start: 0.7791 (t70) cc_final: 0.7418 (t-90) REVERT: K 63 TRP cc_start: 0.8480 (m-10) cc_final: 0.8142 (m-10) REVERT: K 190 GLU cc_start: 0.8593 (tp30) cc_final: 0.8390 (tp30) REVERT: K 194 GLU cc_start: 0.8371 (pt0) cc_final: 0.8064 (pt0) REVERT: K 447 TYR cc_start: 0.7887 (t80) cc_final: 0.7669 (t80) REVERT: K 484 MET cc_start: 0.7672 (mpp) cc_final: 0.6960 (mpp) REVERT: L 53 GLN cc_start: 0.7837 (mt0) cc_final: 0.7590 (mt0) REVERT: L 67 VAL cc_start: 0.8653 (t) cc_final: 0.8448 (t) REVERT: M 164 VAL cc_start: 0.9306 (m) cc_final: 0.9062 (p) REVERT: M 180 TRP cc_start: 0.8501 (m100) cc_final: 0.8126 (m100) REVERT: M 203 ILE cc_start: 0.9234 (mt) cc_final: 0.8959 (mt) REVERT: M 232 LEU cc_start: 0.8969 (mp) cc_final: 0.8607 (tp) REVERT: M 300 LEU cc_start: 0.9118 (tp) cc_final: 0.8755 (tp) REVERT: M 447 TYR cc_start: 0.8030 (t80) cc_final: 0.7809 (t80) REVERT: M 464 ASP cc_start: 0.7386 (t70) cc_final: 0.7098 (t70) REVERT: N 27 GLU cc_start: 0.7527 (tm-30) cc_final: 0.7324 (tm-30) REVERT: N 28 TRP cc_start: 0.6937 (m100) cc_final: 0.6492 (m100) REVERT: N 50 ARG cc_start: 0.8601 (mmp80) cc_final: 0.8072 (mtm110) REVERT: N 54 ASP cc_start: 0.8018 (p0) cc_final: 0.7313 (m-30) REVERT: N 72 HIS cc_start: 0.7772 (t70) cc_final: 0.7386 (t-90) REVERT: O 63 TRP cc_start: 0.8482 (m-10) cc_final: 0.8158 (m-10) REVERT: O 447 TYR cc_start: 0.7889 (t80) cc_final: 0.7673 (t80) REVERT: O 484 MET cc_start: 0.7625 (mpp) cc_final: 0.6957 (mpp) REVERT: P 27 GLU cc_start: 0.7838 (tm-30) cc_final: 0.7615 (tm-30) REVERT: P 53 GLN cc_start: 0.7850 (mt0) cc_final: 0.7603 (mt0) REVERT: P 67 VAL cc_start: 0.8656 (t) cc_final: 0.8454 (t) REVERT: Q 105 MET cc_start: 0.9171 (ttm) cc_final: 0.8770 (mtp) REVERT: Q 107 ILE cc_start: 0.9402 (mt) cc_final: 0.8927 (mt) REVERT: Q 164 VAL cc_start: 0.9279 (m) cc_final: 0.8866 (p) REVERT: Q 180 TRP cc_start: 0.8509 (m100) cc_final: 0.8133 (m100) REVERT: Q 203 ILE cc_start: 0.9216 (mt) cc_final: 0.8956 (mt) REVERT: Q 232 LEU cc_start: 0.8950 (mp) cc_final: 0.8636 (tp) REVERT: Q 300 LEU cc_start: 0.9114 (tp) cc_final: 0.8830 (tp) REVERT: Q 338 TRP cc_start: 0.6885 (m-90) cc_final: 0.6419 (m-90) REVERT: R 27 GLU cc_start: 0.7698 (tm-30) cc_final: 0.7460 (tm-30) REVERT: R 28 TRP cc_start: 0.7334 (m100) cc_final: 0.7009 (m100) REVERT: R 50 ARG cc_start: 0.8595 (mmp80) cc_final: 0.8092 (mtm110) REVERT: R 54 ASP cc_start: 0.8037 (p0) cc_final: 0.7386 (m-30) REVERT: R 97 ILE cc_start: 0.9311 (mm) cc_final: 0.9076 (mm) REVERT: R 107 GLU cc_start: 0.7835 (tt0) cc_final: 0.7625 (pt0) REVERT: S 63 TRP cc_start: 0.8489 (m-10) cc_final: 0.8203 (m-10) REVERT: S 447 TYR cc_start: 0.7714 (t80) cc_final: 0.7489 (t80) REVERT: S 484 MET cc_start: 0.7568 (mpp) cc_final: 0.6874 (mpp) REVERT: U 164 VAL cc_start: 0.9186 (m) cc_final: 0.8700 (p) REVERT: U 180 TRP cc_start: 0.8512 (m100) cc_final: 0.8094 (m100) REVERT: U 203 ILE cc_start: 0.9212 (mt) cc_final: 0.8923 (mt) REVERT: U 232 LEU cc_start: 0.8974 (mp) cc_final: 0.8641 (tp) REVERT: U 338 TRP cc_start: 0.6891 (m-90) cc_final: 0.6427 (m-90) REVERT: V 27 GLU cc_start: 0.7662 (tm-30) cc_final: 0.7248 (tm-30) REVERT: V 54 ASP cc_start: 0.7677 (p0) cc_final: 0.6930 (m-30) REVERT: V 62 MET cc_start: 0.5931 (ptm) cc_final: 0.5448 (ptm) REVERT: V 111 GLU cc_start: 0.6410 (mm-30) cc_final: 0.6079 (mp0) REVERT: W 63 TRP cc_start: 0.8488 (m-10) cc_final: 0.8179 (m-10) REVERT: W 447 TYR cc_start: 0.7884 (t80) cc_final: 0.7672 (t80) REVERT: W 484 MET cc_start: 0.7679 (mpp) cc_final: 0.6965 (mpp) REVERT: X 105 LEU cc_start: 0.9353 (tp) cc_final: 0.9111 (tp) REVERT: Y 105 MET cc_start: 0.9175 (ttm) cc_final: 0.8778 (mtp) REVERT: Y 107 ILE cc_start: 0.9403 (mt) cc_final: 0.8949 (mt) REVERT: Y 129 GLN cc_start: 0.9032 (mm110) cc_final: 0.8663 (mm-40) REVERT: Y 164 VAL cc_start: 0.9247 (m) cc_final: 0.8839 (p) REVERT: Y 180 TRP cc_start: 0.8498 (m100) cc_final: 0.8126 (m100) REVERT: Y 203 ILE cc_start: 0.9209 (mt) cc_final: 0.8948 (mt) REVERT: Y 232 LEU cc_start: 0.8978 (mp) cc_final: 0.8641 (tp) REVERT: Y 290 MET cc_start: 0.8616 (mmp) cc_final: 0.7816 (mmp) REVERT: Y 300 LEU cc_start: 0.9052 (tp) cc_final: 0.8711 (tp) REVERT: Z 54 ASP cc_start: 0.7579 (p0) cc_final: 0.7295 (p0) REVERT: Z 105 LEU cc_start: 0.8980 (tt) cc_final: 0.8726 (tp) REVERT: a 63 TRP cc_start: 0.8487 (m-10) cc_final: 0.8255 (m-10) REVERT: a 194 GLU cc_start: 0.8345 (pt0) cc_final: 0.8031 (pt0) REVERT: a 447 TYR cc_start: 0.7878 (t80) cc_final: 0.7667 (t80) REVERT: a 484 MET cc_start: 0.7695 (mpp) cc_final: 0.6979 (mpp) REVERT: c 105 MET cc_start: 0.9177 (ttm) cc_final: 0.8808 (mtp) REVERT: c 107 ILE cc_start: 0.9435 (mt) cc_final: 0.8963 (mt) REVERT: c 164 VAL cc_start: 0.9260 (m) cc_final: 0.8852 (p) REVERT: c 180 TRP cc_start: 0.8498 (m100) cc_final: 0.8117 (m100) REVERT: c 203 ILE cc_start: 0.9209 (mt) cc_final: 0.8936 (mt) REVERT: c 232 LEU cc_start: 0.8976 (mp) cc_final: 0.8636 (tp) REVERT: c 290 MET cc_start: 0.8500 (mmp) cc_final: 0.7883 (mmp) REVERT: c 300 LEU cc_start: 0.9123 (tp) cc_final: 0.8825 (tp) REVERT: d 16 GLU cc_start: 0.8469 (mt-10) cc_final: 0.8236 (mt-10) REVERT: d 54 ASP cc_start: 0.7705 (p0) cc_final: 0.7320 (m-30) REVERT: e 63 TRP cc_start: 0.8485 (m-10) cc_final: 0.8260 (m-10) REVERT: e 447 TYR cc_start: 0.7878 (t80) cc_final: 0.7669 (t80) REVERT: e 484 MET cc_start: 0.7667 (mpp) cc_final: 0.6970 (mpp) REVERT: e 563 ARG cc_start: 0.1169 (mmt180) cc_final: 0.0943 (mmt180) REVERT: f 27 GLU cc_start: 0.7939 (tm-30) cc_final: 0.7719 (tm-30) outliers start: 0 outliers final: 0 residues processed: 2281 average time/residue: 0.9736 time to fit residues: 3954.8483 Evaluate side-chains 1770 residues out of total 9792 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 1770 time to evaluate : 7.636 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 160 random chunks: chunk 151 optimal weight: 0.6980 chunk 92 optimal weight: 10.0000 chunk 72 optimal weight: 9.9990 chunk 105 optimal weight: 8.9990 chunk 159 optimal weight: 3.9990 chunk 146 optimal weight: 3.9990 chunk 126 optimal weight: 0.9980 chunk 13 optimal weight: 2.9990 chunk 98 optimal weight: 0.9990 chunk 77 optimal weight: 0.3980 chunk 100 optimal weight: 0.6980 overall best weight: 0.7582 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 171 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 257 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 446 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 53 GLN ** C 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 257 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 446 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 21 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 47 GLN ** E 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 171 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 257 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 446 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** F 53 GLN ** G 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 257 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 21 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 47 GLN ** I 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 171 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 257 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 446 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 257 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 21 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 47 GLN ** M 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 171 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 257 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 446 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** N 53 GLN ** O 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 257 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** P 47 GLN ** Q 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 171 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 257 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 446 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** R 53 GLN ** S 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 257 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 446 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 21 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 171 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 257 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 446 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** V 47 GLN ** W 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 257 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 21 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 171 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 257 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 446 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 257 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 21 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 171 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 257 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 288 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 446 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 257 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 21 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 9 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7039 moved from start: 0.7920 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.050 127584 Z= 0.172 Angle : 0.677 12.314 173328 Z= 0.325 Chirality : 0.037 0.272 21440 Planarity : 0.004 0.066 22432 Dihedral : 5.057 71.489 19088 Min Nonbonded Distance : 2.061 Molprobity Statistics. All-atom Clashscore : 17.29 Ramachandran Plot: Outliers : 0.16 % Allowed : 4.92 % Favored : 94.92 % Rotamer: Outliers : 0.00 % Allowed : 0.42 % Favored : 99.58 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.28 (0.08), residues: 10096 helix: -0.05 (0.07), residues: 6096 sheet: -0.48 (0.21), residues: 624 loop : -2.32 (0.10), residues: 3376 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.071 0.004 TRP G 341 HIS 0.011 0.001 HIS J 72 PHE 0.029 0.002 PHE M 523 TYR 0.033 0.002 TYR O 426 ARG 0.009 0.001 ARG E 97 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 20192 Ramachandran restraints generated. 10096 Oldfield, 0 Emsley, 10096 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 20192 Ramachandran restraints generated. 10096 Oldfield, 0 Emsley, 10096 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2188 residues out of total 9792 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 2188 time to evaluate : 8.521 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 164 VAL cc_start: 0.9255 (m) cc_final: 0.8763 (p) REVERT: A 180 TRP cc_start: 0.8465 (m100) cc_final: 0.8051 (m100) REVERT: A 290 MET cc_start: 0.8501 (mmp) cc_final: 0.8049 (mmp) REVERT: A 300 LEU cc_start: 0.9040 (tp) cc_final: 0.8708 (tp) REVERT: A 447 TYR cc_start: 0.7992 (t80) cc_final: 0.7784 (t80) REVERT: B 54 ASP cc_start: 0.7921 (p0) cc_final: 0.7298 (m-30) REVERT: B 111 GLU cc_start: 0.6609 (mm-30) cc_final: 0.6281 (mp0) REVERT: C 63 TRP cc_start: 0.8437 (m-10) cc_final: 0.8119 (m-10) REVERT: C 174 MET cc_start: 0.8948 (mmp) cc_final: 0.8612 (mmp) REVERT: C 447 TYR cc_start: 0.7672 (t80) cc_final: 0.7461 (t80) REVERT: D 53 GLN cc_start: 0.7870 (mt0) cc_final: 0.7538 (mt0) REVERT: D 67 VAL cc_start: 0.8758 (t) cc_final: 0.8244 (t) REVERT: D 70 GLU cc_start: 0.7945 (mm-30) cc_final: 0.7707 (mm-30) REVERT: E 129 GLN cc_start: 0.8964 (mm110) cc_final: 0.8373 (mm-40) REVERT: E 164 VAL cc_start: 0.9288 (m) cc_final: 0.8751 (p) REVERT: E 172 CYS cc_start: 0.8197 (t) cc_final: 0.7986 (t) REVERT: E 180 TRP cc_start: 0.8459 (m100) cc_final: 0.8031 (m100) REVERT: E 290 MET cc_start: 0.8493 (mmp) cc_final: 0.8049 (mmp) REVERT: E 300 LEU cc_start: 0.9080 (tp) cc_final: 0.8743 (tp) REVERT: E 447 TYR cc_start: 0.8015 (t80) cc_final: 0.7800 (t80) REVERT: F 54 ASP cc_start: 0.7968 (p0) cc_final: 0.7293 (m-30) REVERT: F 97 ILE cc_start: 0.9344 (mm) cc_final: 0.9107 (mm) REVERT: F 107 GLU cc_start: 0.7827 (tt0) cc_final: 0.7537 (pt0) REVERT: F 111 GLU cc_start: 0.6870 (mm-30) cc_final: 0.6481 (mp0) REVERT: G 63 TRP cc_start: 0.8458 (m-10) cc_final: 0.8119 (m-10) REVERT: H 53 GLN cc_start: 0.7879 (mt0) cc_final: 0.7544 (mt0) REVERT: H 67 VAL cc_start: 0.8750 (t) cc_final: 0.8248 (t) REVERT: H 70 GLU cc_start: 0.7960 (mm-30) cc_final: 0.7707 (mm-30) REVERT: I 129 GLN cc_start: 0.8953 (mm110) cc_final: 0.8404 (mm-40) REVERT: I 164 VAL cc_start: 0.9312 (m) cc_final: 0.9058 (p) REVERT: I 180 TRP cc_start: 0.8343 (m100) cc_final: 0.7940 (m100) REVERT: I 290 MET cc_start: 0.8485 (mmp) cc_final: 0.7806 (mmp) REVERT: I 447 TYR cc_start: 0.8008 (t80) cc_final: 0.7797 (t80) REVERT: J 50 ARG cc_start: 0.8680 (mmp80) cc_final: 0.8170 (tpt170) REVERT: J 72 HIS cc_start: 0.7819 (t70) cc_final: 0.7107 (t-90) REVERT: J 111 GLU cc_start: 0.6535 (mm-30) cc_final: 0.6184 (mp0) REVERT: K 63 TRP cc_start: 0.8437 (m-10) cc_final: 0.8099 (m-10) REVERT: K 105 MET cc_start: 0.8831 (ttt) cc_final: 0.8599 (ttm) REVERT: K 190 GLU cc_start: 0.8617 (tp30) cc_final: 0.8395 (tp30) REVERT: K 194 GLU cc_start: 0.8325 (pt0) cc_final: 0.7989 (pt0) REVERT: L 53 GLN cc_start: 0.7842 (mt0) cc_final: 0.7548 (mt0) REVERT: L 67 VAL cc_start: 0.8768 (t) cc_final: 0.8266 (t) REVERT: L 70 GLU cc_start: 0.7968 (mm-30) cc_final: 0.7720 (mm-30) REVERT: M 164 VAL cc_start: 0.9312 (m) cc_final: 0.8984 (p) REVERT: M 180 TRP cc_start: 0.8438 (m100) cc_final: 0.8041 (m100) REVERT: M 203 ILE cc_start: 0.9198 (mt) cc_final: 0.8963 (mt) REVERT: M 232 LEU cc_start: 0.8927 (mp) cc_final: 0.8684 (tp) REVERT: M 290 MET cc_start: 0.8497 (mmp) cc_final: 0.7787 (mmp) REVERT: M 300 LEU cc_start: 0.9080 (tp) cc_final: 0.8755 (tp) REVERT: M 447 TYR cc_start: 0.8000 (t80) cc_final: 0.7789 (t80) REVERT: M 464 ASP cc_start: 0.7344 (t70) cc_final: 0.7050 (t70) REVERT: N 27 GLU cc_start: 0.7524 (tm-30) cc_final: 0.7307 (tm-30) REVERT: N 28 TRP cc_start: 0.6961 (m100) cc_final: 0.6736 (m-10) REVERT: N 54 ASP cc_start: 0.7935 (p0) cc_final: 0.7311 (m-30) REVERT: N 72 HIS cc_start: 0.7707 (t70) cc_final: 0.7155 (t-90) REVERT: N 111 GLU cc_start: 0.6708 (mm-30) cc_final: 0.6380 (mp0) REVERT: O 63 TRP cc_start: 0.8440 (m-10) cc_final: 0.8124 (m-10) REVERT: O 105 MET cc_start: 0.8829 (ttt) cc_final: 0.8584 (ttm) REVERT: P 53 GLN cc_start: 0.7862 (mt0) cc_final: 0.7567 (mt0) REVERT: P 67 VAL cc_start: 0.8766 (t) cc_final: 0.8255 (t) REVERT: P 70 GLU cc_start: 0.7977 (mm-30) cc_final: 0.7732 (mm-30) REVERT: Q 101 MET cc_start: 0.8581 (tpt) cc_final: 0.8312 (tpp) REVERT: Q 105 MET cc_start: 0.9003 (ttm) cc_final: 0.8761 (mtp) REVERT: Q 107 ILE cc_start: 0.9422 (mt) cc_final: 0.9022 (mt) REVERT: Q 164 VAL cc_start: 0.9267 (m) cc_final: 0.8830 (p) REVERT: Q 180 TRP cc_start: 0.8444 (m100) cc_final: 0.8021 (m100) REVERT: Q 290 MET cc_start: 0.8477 (mmp) cc_final: 0.8082 (mmp) REVERT: R 28 TRP cc_start: 0.7371 (m100) cc_final: 0.6913 (m100) REVERT: R 54 ASP cc_start: 0.7969 (p0) cc_final: 0.7308 (m-30) REVERT: R 97 ILE cc_start: 0.9339 (mm) cc_final: 0.9119 (mm) REVERT: R 107 GLU cc_start: 0.7789 (tt0) cc_final: 0.7552 (pt0) REVERT: R 111 GLU cc_start: 0.6826 (mm-30) cc_final: 0.6406 (mp0) REVERT: S 63 TRP cc_start: 0.8468 (m-10) cc_final: 0.8209 (m-10) REVERT: S 89 MET cc_start: 0.8403 (ptt) cc_final: 0.8148 (ptt) REVERT: S 447 TYR cc_start: 0.7662 (t80) cc_final: 0.7450 (t80) REVERT: U 101 MET cc_start: 0.8504 (tpt) cc_final: 0.8243 (tpp) REVERT: U 107 ILE cc_start: 0.9418 (mt) cc_final: 0.8984 (tp) REVERT: U 164 VAL cc_start: 0.9220 (m) cc_final: 0.8694 (p) REVERT: U 172 CYS cc_start: 0.8189 (t) cc_final: 0.7941 (t) REVERT: U 180 TRP cc_start: 0.8447 (m100) cc_final: 0.8031 (m100) REVERT: U 203 ILE cc_start: 0.9148 (mt) cc_final: 0.8912 (mt) REVERT: U 232 LEU cc_start: 0.8934 (mp) cc_final: 0.8693 (tp) REVERT: U 290 MET cc_start: 0.8491 (mmp) cc_final: 0.7796 (mmp) REVERT: U 300 LEU cc_start: 0.9059 (tp) cc_final: 0.8697 (tp) REVERT: V 27 GLU cc_start: 0.7637 (tm-30) cc_final: 0.7148 (tm-30) REVERT: V 54 ASP cc_start: 0.7558 (p0) cc_final: 0.6932 (m-30) REVERT: V 111 GLU cc_start: 0.6452 (mm-30) cc_final: 0.6212 (mp0) REVERT: W 63 TRP cc_start: 0.8453 (m-10) cc_final: 0.8192 (m-10) REVERT: X 105 LEU cc_start: 0.9269 (tp) cc_final: 0.9037 (tp) REVERT: Y 101 MET cc_start: 0.8591 (tpt) cc_final: 0.8280 (tpp) REVERT: Y 105 MET cc_start: 0.9022 (ttm) cc_final: 0.8791 (mtp) REVERT: Y 107 ILE cc_start: 0.9432 (mt) cc_final: 0.9034 (mt) REVERT: Y 164 VAL cc_start: 0.9227 (m) cc_final: 0.8824 (p) REVERT: Y 180 TRP cc_start: 0.8433 (m100) cc_final: 0.8014 (m100) REVERT: Y 203 ILE cc_start: 0.9181 (mt) cc_final: 0.8905 (mt) REVERT: Y 232 LEU cc_start: 0.8939 (mp) cc_final: 0.8702 (tp) REVERT: Y 300 LEU cc_start: 0.9055 (tp) cc_final: 0.8757 (tp) REVERT: Z 111 GLU cc_start: 0.6612 (mm-30) cc_final: 0.6316 (mp0) REVERT: a 63 TRP cc_start: 0.8481 (m-10) cc_final: 0.8250 (m-10) REVERT: c 101 MET cc_start: 0.8596 (tpt) cc_final: 0.8277 (tpp) REVERT: c 105 MET cc_start: 0.9014 (ttm) cc_final: 0.8786 (mtp) REVERT: c 107 ILE cc_start: 0.9427 (mt) cc_final: 0.9014 (mt) REVERT: c 164 VAL cc_start: 0.9245 (m) cc_final: 0.8827 (p) REVERT: c 180 TRP cc_start: 0.8430 (m100) cc_final: 0.8002 (m100) REVERT: c 203 ILE cc_start: 0.9172 (mt) cc_final: 0.8921 (mt) REVERT: c 232 LEU cc_start: 0.8939 (mp) cc_final: 0.8686 (tp) REVERT: c 290 MET cc_start: 0.8522 (mmp) cc_final: 0.7940 (mmp) REVERT: c 300 LEU cc_start: 0.9102 (tp) cc_final: 0.8762 (tp) REVERT: d 45 THR cc_start: 0.7215 (p) cc_final: 0.6960 (p) REVERT: d 50 ARG cc_start: 0.8719 (mmp80) cc_final: 0.8288 (tpt170) REVERT: d 111 GLU cc_start: 0.6474 (mm-30) cc_final: 0.6232 (mp0) REVERT: e 63 TRP cc_start: 0.8477 (m-10) cc_final: 0.8257 (m-10) REVERT: e 563 ARG cc_start: 0.1145 (mmt180) cc_final: 0.0914 (mmt180) outliers start: 0 outliers final: 0 residues processed: 2188 average time/residue: 0.9490 time to fit residues: 3697.4034 Evaluate side-chains 1735 residues out of total 9792 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 1735 time to evaluate : 8.413 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 160 random chunks: chunk 135 optimal weight: 20.0000 chunk 38 optimal weight: 2.9990 chunk 117 optimal weight: 5.9990 chunk 18 optimal weight: 3.9990 chunk 35 optimal weight: 20.0000 chunk 127 optimal weight: 0.6980 chunk 53 optimal weight: 7.9990 chunk 130 optimal weight: 0.9980 chunk 16 optimal weight: 6.9990 chunk 23 optimal weight: 6.9990 chunk 111 optimal weight: 2.9990 overall best weight: 2.3386 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 171 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 257 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 446 HIS B 40 GLN ** C 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 257 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 446 HIS ** D 21 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 171 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 257 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 446 HIS F 40 GLN F 53 GLN G 118 GLN ** G 257 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 21 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 171 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 257 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 446 HIS J 40 GLN J 53 GLN K 118 GLN ** K 257 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 21 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 171 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 257 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 446 HIS N 40 GLN N 53 GLN O 118 GLN ** O 257 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** P 92 ASN ** Q 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 171 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 257 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 446 HIS R 40 GLN ** S 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 257 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 446 HIS ** T 21 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 171 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 257 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** U 446 HIS V 40 GLN W 118 GLN ** W 257 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 21 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 171 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 257 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 446 HIS a 118 GLN ** a 257 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 171 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 257 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 287 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** c 446 HIS e 118 GLN ** e 257 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 21 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 26 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4275 r_free = 0.4275 target = 0.140037 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 38)----------------| | r_work = 0.3914 r_free = 0.3914 target = 0.115846 restraints weight = 372179.064| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 29)----------------| | r_work = 0.3861 r_free = 0.3861 target = 0.113908 restraints weight = 289929.156| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 28)----------------| | r_work = 0.3865 r_free = 0.3865 target = 0.113935 restraints weight = 313683.092| |-----------------------------------------------------------------------------| r_work (final): 0.3857 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7050 moved from start: 0.8167 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.047 127584 Z= 0.207 Angle : 0.684 10.061 173328 Z= 0.330 Chirality : 0.037 0.273 21440 Planarity : 0.004 0.086 22432 Dihedral : 5.115 71.175 19088 Min Nonbonded Distance : 2.049 Molprobity Statistics. All-atom Clashscore : 18.15 Ramachandran Plot: Outliers : 0.16 % Allowed : 5.79 % Favored : 94.05 % Rotamer: Outliers : 0.00 % Allowed : 0.46 % Favored : 99.54 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.17 (0.08), residues: 10096 helix: 0.06 (0.07), residues: 6096 sheet: -0.55 (0.21), residues: 624 loop : -2.30 (0.10), residues: 3376 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.072 0.004 TRP e 341 HIS 0.013 0.001 HIS c 287 PHE 0.031 0.002 PHE I 523 TYR 0.023 0.002 TYR C 462 ARG 0.014 0.001 ARG a 220 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 56133.25 seconds wall clock time: 963 minutes 44.11 seconds (57824.11 seconds total)