Starting phenix.real_space_refine (version: 1.21rc1) on Thu Apr 27 03:44:13 2023 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/3j9k_2870/04_2023/3j9k_2870_neut_updated.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/3j9k_2870/04_2023/3j9k_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_2870/04_2023/3j9k_2870.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/3j9k_2870/04_2023/3j9k_2870.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/3j9k_2870/04_2023/3j9k_2870_neut_updated.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/3j9k_2870/04_2023/3j9k_2870_neut_updated.pdb" } resolution = 4.1 write_initial_geo_file = False refinement { macro_cycles = 10 } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.000 sd= 0.022 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: 0.24s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-1.21rc1-4938/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: 48.78, per 1000 atoms: 0.39 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: 42.38 Conformation dependent library (CDL) restraints added in 9.2 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 forstructures with more than 99999 atoms! 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: 8.06 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: 50.46 Time building geometry restraints manager: 46.30 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: 2.160 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.010 Construct map_model_manager: 0.140 Extract box with map and model: 16.320 Check model and map are aligned: 1.400 Set scattering table: 0.860 Process input model: 244.050 Find NCS groups from input model: 8.410 Set up NCS constraints: 1.380 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: 0.030 Load rotamer database and sin/cos tables:2.280 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 277.040 ------------------------------------------------------------------------------- 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 % 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 *********************** 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 : 9.284 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 outliers start: 2832 outliers final: 704 residues processed: 5424 average time/residue: 1.0964 time to fit residues: 10236.3340 Evaluate side-chains 2985 residues out of total 9792 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 704 poor density : 2281 time to evaluate : 9.126 Switching outliers to nearest non-outliers revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash outliers start: 704 outliers final: 40 residues processed: 704 average time/residue: 0.8799 time to fit residues: 1161.0370 ------------------------------------------------------------------------------- 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: 6.9990 chunk 121 optimal weight: 1.9990 chunk 67 optimal weight: 0.9980 chunk 41 optimal weight: 6.9990 chunk 81 optimal weight: 6.9990 chunk 64 optimal weight: 7.9990 chunk 125 optimal weight: 9.9990 chunk 48 optimal weight: 7.9990 chunk 76 optimal weight: 1.9990 chunk 93 optimal weight: 1.9990 chunk 145 optimal weight: 7.9990 overall best weight: 2.7988 ------------------------------------------------------------------------------- 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 216 ASN A 222 HIS A 246 ASN ** A 340 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 345 ASN ** A 403 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 440 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 480 HIS A 580 GLN B 17 HIS B 41 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 340 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 403 ASN ** C 440 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 480 HIS ** C 520 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 580 GLN D 17 HIS D 21 ASN D 41 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 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 480 HIS E 580 GLN F 17 HIS F 41 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 ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 440 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 480 HIS G 580 GLN H 17 HIS H 21 ASN H 41 GLN H 98 ASN I 74 GLN I 98 GLN I 109 GLN ** I 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 216 ASN I 222 HIS I 246 ASN ** I 340 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 345 ASN ** I 403 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 440 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 480 HIS I 580 GLN J 17 HIS J 41 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 ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 440 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** K 480 HIS K 580 GLN L 17 HIS L 21 ASN L 41 GLN L 98 ASN M 74 GLN M 98 GLN M 109 GLN ** M 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 216 ASN M 222 HIS 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 480 HIS M 580 GLN N 17 HIS N 41 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 340 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 403 ASN ** O 440 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** O 480 HIS O 580 GLN P 17 HIS P 21 ASN P 41 GLN P 98 ASN Q 74 GLN Q 98 GLN Q 109 GLN ** Q 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 216 ASN Q 222 HIS Q 246 ASN Q 340 ASN Q 345 ASN ** Q 403 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 440 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Q 480 HIS Q 580 GLN R 17 HIS R 41 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 ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 440 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** S 480 HIS S 580 GLN T 17 HIS T 21 ASN T 41 GLN T 98 ASN U 98 GLN U 109 GLN ** U 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 216 ASN U 222 HIS 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 480 HIS U 580 GLN V 17 HIS V 41 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 340 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** W 403 ASN ** W 440 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** W 480 HIS W 580 GLN X 17 HIS X 21 ASN X 41 GLN X 98 ASN Y 74 GLN Y 98 GLN Y 109 GLN ** Y 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 216 ASN Y 222 HIS 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 480 HIS Y 580 GLN Z 17 HIS Z 41 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 340 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** a 403 ASN ** a 440 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** a 480 HIS a 580 GLN b 17 HIS b 21 ASN b 41 GLN b 98 ASN c 74 GLN c 98 GLN c 109 GLN ** c 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 216 ASN c 222 HIS 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 480 HIS c 580 GLN d 17 HIS d 41 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 ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 440 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** e 480 HIS e 580 GLN f 17 HIS f 21 ASN f 41 GLN f 98 ASN Total number of N/Q/H flips: 184 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6933 moved from start: 0.4799 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.006 0.063 127584 Z= 0.348 Angle : 0.970 14.614 173328 Z= 0.478 Chirality : 0.049 0.329 21440 Planarity : 0.007 0.090 22432 Dihedral : 7.512 135.268 19088 Min Nonbonded Distance : 2.061 Molprobity Statistics. All-atom Clashscore : 26.16 Ramachandran Plot: Outliers : 0.16 % Allowed : 5.39 % Favored : 94.45 % Rotamer Outliers : 2.61 % 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: -2.70 (0.08), residues: 10096 helix: -1.26 (0.06), residues: 5776 sheet: -1.79 (0.20), residues: 416 loop : -2.47 (0.10), residues: 3904 *********************** 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 3362 residues out of total 9792 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 248 poor density : 3114 time to evaluate : 9.168 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 outliers start: 248 outliers final: 64 residues processed: 3234 average time/residue: 1.0074 time to fit residues: 5747.9659 Evaluate side-chains 1953 residues out of total 9792 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 64 poor density : 1889 time to evaluate : 9.204 Switching outliers to nearest non-outliers outliers start: 64 outliers final: 0 residues processed: 64 average time/residue: 0.8133 time to fit residues: 113.2364 ------------------------------------------------------------------------------- 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: 4.9990 chunk 45 optimal weight: 3.9990 chunk 120 optimal weight: 4.9990 chunk 98 optimal weight: 7.9990 chunk 40 optimal weight: 8.9990 chunk 145 optimal weight: 2.9990 chunk 157 optimal weight: 7.9990 chunk 129 optimal weight: 0.9980 chunk 144 optimal weight: 6.9990 chunk 49 optimal weight: 6.9990 chunk 116 optimal weight: 1.9990 overall best weight: 2.9988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 74 GLN A 118 GLN A 171 GLN A 222 HIS A 270 GLN ** A 287 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 340 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 343 HIS A 403 ASN ** A 440 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 446 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 118 GLN C 222 HIS C 270 GLN C 288 HIS ** C 340 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 520 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 21 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 118 GLN E 171 GLN E 222 HIS E 270 GLN ** E 287 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 343 HIS E 403 ASN ** E 440 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 446 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 118 GLN G 222 HIS G 270 GLN G 288 HIS ** G 340 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 403 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 440 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 446 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 21 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 74 GLN I 118 GLN I 171 GLN I 222 HIS I 270 GLN ** I 287 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 343 HIS I 403 ASN ** I 440 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 446 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** K 118 GLN K 222 HIS K 270 GLN K 288 HIS ** K 340 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 403 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 440 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 446 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 21 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 74 GLN M 118 GLN M 171 GLN M 222 HIS M 270 GLN ** M 287 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** M 343 HIS M 403 ASN ** M 440 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 446 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** O 118 GLN O 222 HIS O 270 GLN O 288 HIS ** O 340 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 440 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 446 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 21 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 74 GLN Q 118 GLN Q 171 GLN Q 222 HIS ** Q 287 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Q 343 HIS Q 403 ASN ** Q 440 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 446 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** S 118 GLN S 222 HIS S 270 GLN S 288 HIS ** S 340 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 403 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 U 171 GLN U 222 HIS U 270 GLN ** U 287 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** U 343 HIS U 403 ASN ** U 440 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 446 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** W 118 GLN W 222 HIS W 270 GLN W 288 HIS ** W 340 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 440 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 446 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 21 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 74 GLN Y 118 GLN Y 171 GLN Y 222 HIS Y 254 ASN Y 270 GLN ** Y 287 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Y 343 HIS Y 403 ASN ** Y 440 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 446 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** a 118 GLN a 222 HIS a 270 GLN a 288 HIS ** a 340 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** ** b 21 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 74 GLN c 118 GLN c 171 GLN c 222 HIS c 254 ASN c 270 GLN ** 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 446 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** e 118 GLN e 222 HIS e 270 GLN e 288 HIS ** e 340 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 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** ** f 21 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 87 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7004 moved from start: 0.5688 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.005 0.089 127584 Z= 0.301 Angle : 0.802 9.831 173328 Z= 0.393 Chirality : 0.043 0.316 21440 Planarity : 0.006 0.081 22432 Dihedral : 6.781 130.955 19088 Min Nonbonded Distance : 2.134 Molprobity Statistics. All-atom Clashscore : 22.27 Ramachandran Plot: Outliers : 0.08 % Allowed : 5.75 % Favored : 94.17 % Rotamer Outliers : 0.71 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.19 (0.08), residues: 10096 helix: -0.84 (0.06), residues: 5872 sheet: -1.50 (0.21), residues: 416 loop : -2.31 (0.10), residues: 3808 *********************** 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 2658 residues out of total 9792 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 68 poor density : 2590 time to evaluate : 9.324 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 outliers start: 68 outliers final: 36 residues processed: 2622 average time/residue: 1.0418 time to fit residues: 4882.8479 Evaluate side-chains 1821 residues out of total 9792 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 36 poor density : 1785 time to evaluate : 9.283 Switching outliers to nearest non-outliers outliers start: 36 outliers final: 0 residues processed: 36 average time/residue: 0.8605 time to fit residues: 71.9106 ------------------------------------------------------------------------------- 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: 6.9990 chunk 109 optimal weight: 0.9980 chunk 75 optimal weight: 0.0770 chunk 16 optimal weight: 0.9990 chunk 69 optimal weight: 4.9990 chunk 97 optimal weight: 2.9990 chunk 146 optimal weight: 0.9990 chunk 154 optimal weight: 0.7980 chunk 76 optimal weight: 0.9990 chunk 138 optimal weight: 0.7980 chunk 41 optimal weight: 0.5980 overall best weight: 0.6538 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 109 GLN A 216 ASN A 254 ASN ** A 287 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 343 HIS A 414 GLN A 440 HIS ** A 446 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 470 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 53 GLN C 282 HIS C 288 HIS C 343 HIS C 414 GLN C 440 HIS ** C 520 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 21 ASN E 109 GLN E 216 ASN E 254 ASN ** E 287 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 343 HIS E 414 GLN E 440 HIS ** E 446 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 470 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** F 53 GLN G 282 HIS G 288 HIS G 343 HIS ** G 403 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 414 GLN G 440 HIS H 21 ASN I 109 GLN I 216 ASN I 254 ASN ** I 287 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 343 HIS I 414 GLN I 440 HIS ** I 446 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 470 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** J 53 GLN K 282 HIS K 288 HIS K 343 HIS ** K 403 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 414 GLN K 440 HIS L 21 ASN M 109 GLN M 216 ASN M 254 ASN ** M 287 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** M 343 HIS M 414 GLN M 440 HIS ** M 446 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 470 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** N 53 GLN O 282 HIS O 288 HIS O 343 HIS O 414 GLN O 440 HIS P 21 ASN Q 109 GLN Q 216 ASN Q 254 ASN ** Q 287 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Q 343 HIS Q 414 GLN Q 440 HIS ** Q 446 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 470 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** R 53 GLN S 282 HIS S 288 HIS S 343 HIS ** S 403 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 414 GLN S 440 HIS T 21 ASN U 109 GLN U 216 ASN U 254 ASN ** U 287 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** U 343 HIS U 414 GLN U 440 HIS ** U 446 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** U 474 HIS V 53 GLN W 282 HIS W 288 HIS W 343 HIS W 414 GLN W 440 HIS X 21 ASN Y 216 ASN Y 254 ASN ** Y 287 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Y 343 HIS Y 414 GLN Y 440 HIS ** Y 446 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Y 474 HIS Z 53 GLN a 282 HIS a 288 HIS a 343 HIS a 414 GLN a 440 HIS b 21 ASN c 216 ASN c 254 ASN ** c 287 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** c 343 HIS c 414 GLN c 440 HIS ** c 446 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 470 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** d 53 GLN e 282 HIS e 288 HIS e 343 HIS ** e 403 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e 414 GLN e 440 HIS f 21 ASN Total number of N/Q/H flips: 104 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6933 moved from start: 0.6214 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.003 0.052 127584 Z= 0.194 Angle : 0.718 9.695 173328 Z= 0.349 Chirality : 0.039 0.334 21440 Planarity : 0.005 0.074 22432 Dihedral : 6.073 107.165 19088 Min Nonbonded Distance : 2.210 Molprobity Statistics. All-atom Clashscore : 19.66 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.79 % Favored : 95.21 % Rotamer Outliers : 0.48 % 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: -1.73 (0.08), residues: 10096 helix: -0.43 (0.07), residues: 5616 sheet: -0.90 (0.22), residues: 416 loop : -2.16 (0.10), residues: 4064 *********************** 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 2562 residues out of total 9792 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 46 poor density : 2516 time to evaluate : 11.062 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 outliers start: 46 outliers final: 16 residues processed: 2546 average time/residue: 1.0131 time to fit residues: 4587.1813 Evaluate side-chains 1769 residues out of total 9792 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 16 poor density : 1753 time to evaluate : 9.282 Switching outliers to nearest non-outliers outliers start: 16 outliers final: 0 residues processed: 16 average time/residue: 0.8237 time to fit residues: 37.5222 ------------------------------------------------------------------------------- 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: 5.9990 chunk 87 optimal weight: 5.9990 chunk 2 optimal weight: 10.0000 chunk 115 optimal weight: 0.0170 chunk 63 optimal weight: 0.9990 chunk 131 optimal weight: 1.9990 chunk 106 optimal weight: 1.9990 chunk 0 optimal weight: 6.9990 chunk 78 optimal weight: 0.9980 chunk 138 optimal weight: 5.9990 chunk 39 optimal weight: 0.9990 overall best weight: 1.0024 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 287 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 340 ASN A 414 GLN ** A 446 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 470 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 246 ASN C 287 HIS ** C 403 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 414 GLN ** C 520 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 287 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 340 ASN E 414 GLN ** E 446 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 246 ASN G 287 HIS ** G 403 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 414 GLN ** I 287 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 340 ASN I 414 GLN ** I 446 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 470 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** K 246 ASN K 287 HIS ** K 403 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 414 GLN ** M 287 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** M 414 GLN ** M 446 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 470 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** O 246 ASN O 287 HIS ** O 403 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 414 GLN ** Q 287 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Q 414 GLN ** Q 446 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 470 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** S 246 ASN S 287 HIS ** S 403 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 414 GLN ** U 287 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** U 340 ASN U 414 GLN ** U 446 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** W 246 ASN W 287 HIS ** W 403 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** W 414 GLN Y 109 GLN Y 171 GLN Y 254 ASN ** Y 287 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Y 414 GLN ** Y 446 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** a 246 ASN a 287 HIS a 414 GLN ** a 446 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** c 109 GLN c 171 GLN c 254 ASN ** c 287 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** c 414 GLN ** c 446 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 470 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** e 246 ASN e 287 HIS ** e 403 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e 414 GLN Total number of N/Q/H flips: 42 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6944 moved from start: 0.6565 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.003 0.044 127584 Z= 0.194 Angle : 0.702 10.423 173328 Z= 0.337 Chirality : 0.038 0.353 21440 Planarity : 0.004 0.068 22432 Dihedral : 5.628 98.162 19088 Min Nonbonded Distance : 2.177 Molprobity Statistics. All-atom Clashscore : 18.84 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.39 % Favored : 94.61 % Rotamer Outliers : 0.08 % 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: -1.77 (0.08), residues: 10096 helix: -0.45 (0.07), residues: 5936 sheet: -0.37 (0.22), residues: 496 loop : -2.43 (0.10), residues: 3664 *********************** 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 2446 residues out of total 9792 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 8 poor density : 2438 time to evaluate : 9.230 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 outliers start: 8 outliers final: 0 residues processed: 2438 average time/residue: 1.0104 time to fit residues: 4377.2923 Evaluate side-chains 1601 residues out of total 9792 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 1601 time to evaluate : 9.204 Switching outliers to nearest non-outliers outliers start: 0 outliers final: 0 residues processed: 0 time to fit residues: 11.7087 ------------------------------------------------------------------------------- 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: 5.9990 chunk 139 optimal weight: 8.9990 chunk 30 optimal weight: 1.9990 chunk 90 optimal weight: 0.0870 chunk 38 optimal weight: 0.9990 chunk 154 optimal weight: 7.9990 chunk 128 optimal weight: 3.9990 chunk 71 optimal weight: 8.9990 chunk 12 optimal weight: 0.9990 chunk 51 optimal weight: 0.8980 chunk 81 optimal weight: 8.9990 overall best weight: 0.9964 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 287 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 414 GLN ** A 446 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 287 HIS ** 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** ** C 470 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 216 ASN ** E 287 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 288 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 414 GLN ** E 446 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 222 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 287 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 340 ASN ** G 403 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 414 GLN ** G 446 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 470 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 216 ASN ** I 287 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 288 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 414 GLN ** I 446 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 470 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** K 222 HIS ** K 287 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 403 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 414 GLN ** K 446 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 470 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** M 216 ASN ** M 287 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** M 414 GLN ** M 446 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 470 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 222 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 287 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 403 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 414 GLN ** O 446 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 470 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Q 171 GLN Q 216 ASN ** Q 287 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Q 414 GLN ** Q 446 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 470 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 287 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** S 340 ASN ** S 403 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 414 GLN ** S 446 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 470 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** T 92 ASN ** U 287 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 288 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** U 414 GLN ** U 446 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 287 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 403 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** W 414 GLN ** W 446 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 470 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** X 92 ASN ** Y 287 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Y 414 GLN ** Y 446 HIS ** 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** ** a 470 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** b 92 ASN ** c 287 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** c 414 GLN ** c 446 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** e 222 HIS ** e 287 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 403 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e 414 GLN ** e 446 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 470 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** f 92 ASN Total number of N/Q/H flips: 29 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6948 moved from start: 0.6892 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.003 0.061 127584 Z= 0.185 Angle : 0.690 9.732 173328 Z= 0.330 Chirality : 0.038 0.360 21440 Planarity : 0.004 0.062 22432 Dihedral : 5.308 95.120 19088 Min Nonbonded Distance : 2.151 Molprobity Statistics. All-atom Clashscore : 17.92 Ramachandran Plot: Outliers : 0.06 % Allowed : 5.24 % Favored : 94.70 % Rotamer Outliers : 0.00 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.52 (0.08), residues: 10096 helix: -0.14 (0.07), residues: 5680 sheet: -0.22 (0.22), residues: 496 loop : -2.41 (0.09), residues: 3920 *********************** 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 2379 residues out of total 9792 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 2379 time to evaluate : 9.192 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 outliers start: 0 outliers final: 0 residues processed: 2379 average time/residue: 1.0116 time to fit residues: 4275.9932 Evaluate side-chains 1683 residues out of total 9792 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 1683 time to evaluate : 9.236 Switching outliers to nearest non-outliers outliers start: 0 outliers final: 0 residues processed: 0 time to fit residues: 11.5775 ------------------------------------------------------------------------------- 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: 3.9990 chunk 17 optimal weight: 0.8980 chunk 88 optimal weight: 9.9990 chunk 113 optimal weight: 0.9980 chunk 87 optimal weight: 1.9990 chunk 130 optimal weight: 7.9990 chunk 86 optimal weight: 0.9990 chunk 154 optimal weight: 6.9990 chunk 96 optimal weight: 3.9990 chunk 94 optimal weight: 2.9990 chunk 71 optimal weight: 5.9990 overall best weight: 1.5786 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 109 GLN A 171 GLN ** A 257 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 287 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 414 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 446 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 580 GLN ** B 30 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 40 GLN ** B 51 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 53 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 222 HIS C 287 HIS ** C 403 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 414 GLN ** C 446 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 470 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 47 GLN E 109 GLN E 171 GLN ** E 287 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 414 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 446 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 580 GLN ** F 30 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 40 GLN ** F 51 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 53 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 222 HIS G 287 HIS G 403 ASN G 414 GLN ** G 446 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 470 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** H 47 GLN I 109 GLN I 171 GLN ** I 257 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 287 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 414 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 446 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 580 GLN ** J 30 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 40 GLN ** J 51 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 53 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 287 HIS K 403 ASN K 414 GLN ** K 446 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 470 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** L 47 GLN M 109 GLN M 171 GLN M 257 ASN ** M 287 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 414 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 446 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** M 580 GLN ** N 30 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 40 GLN ** N 51 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 53 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 222 HIS ** O 287 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** O 414 GLN ** O 446 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 470 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** P 47 GLN ** Q 287 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 414 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 446 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Q 580 GLN ** R 30 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 40 GLN ** R 53 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 222 HIS S 287 HIS ** S 403 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 414 GLN ** S 446 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 470 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** T 47 GLN U 216 ASN ** U 287 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 414 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 580 GLN ** V 30 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** V 40 GLN ** V 51 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 53 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 222 HIS W 287 HIS ** W 403 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** W 414 GLN ** W 446 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 470 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** X 47 GLN X 92 ASN Y 216 ASN Y 254 ASN ** Y 287 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Y 414 GLN Y 580 GLN ** Z 30 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 40 GLN ** Z 51 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 53 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 222 HIS ** a 287 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** a 414 GLN ** a 446 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 470 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** b 47 GLN b 92 ASN c 216 ASN c 254 ASN ** c 287 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 414 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 446 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** c 580 GLN ** d 30 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** d 40 GLN ** d 51 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 53 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** e 287 HIS e 403 ASN e 414 GLN ** e 446 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 470 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** f 47 GLN f 92 ASN Total number of N/Q/H flips: 65 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6979 moved from start: 0.7126 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= 0.189 Angle : 0.673 10.679 173328 Z= 0.320 Chirality : 0.037 0.278 21440 Planarity : 0.004 0.061 22432 Dihedral : 5.170 94.399 19088 Min Nonbonded Distance : 2.140 Molprobity Statistics. All-atom Clashscore : 18.06 Ramachandran Plot: Outliers : 0.16 % Allowed : 5.25 % Favored : 94.59 % Rotamer Outliers : 0.00 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.33 (0.08), residues: 10096 helix: -0.03 (0.07), residues: 5904 sheet: -0.11 (0.22), residues: 496 loop : -2.38 (0.10), residues: 3696 *********************** 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 2326 residues out of total 9792 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 2326 time to evaluate : 9.269 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 outliers start: 0 outliers final: 0 residues processed: 2326 average time/residue: 1.0093 time to fit residues: 4199.9962 Evaluate side-chains 1662 residues out of total 9792 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 1662 time to evaluate : 9.205 Switching outliers to nearest non-outliers outliers start: 0 outliers final: 0 residues processed: 0 time to fit residues: 11.6156 ------------------------------------------------------------------------------- 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: 9.9990 chunk 61 optimal weight: 3.9990 chunk 92 optimal weight: 6.9990 chunk 46 optimal weight: 0.7980 chunk 30 optimal weight: 5.9990 chunk 29 optimal weight: 2.9990 chunk 98 optimal weight: 0.9980 chunk 105 optimal weight: 5.9990 chunk 76 optimal weight: 2.9990 chunk 14 optimal weight: 20.0000 chunk 121 optimal weight: 2.9990 overall best weight: 2.1586 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 216 ASN ** A 257 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 282 HIS A 287 HIS A 414 GLN ** A 446 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 580 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 51 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 414 GLN ** C 446 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 470 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 53 GLN E 282 HIS E 287 HIS ** E 414 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 446 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 580 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 51 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 340 ASN G 403 ASN G 414 GLN ** G 446 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 470 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** H 53 GLN ** I 257 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 282 HIS I 287 HIS I 414 GLN ** I 446 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 580 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 51 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 414 GLN ** K 446 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 470 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** L 53 GLN ** M 257 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 282 HIS M 287 HIS M 414 GLN ** M 446 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 580 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 51 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 287 HIS ** O 403 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 414 GLN ** O 446 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 470 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** P 53 GLN Q 282 HIS Q 287 HIS Q 414 GLN ** Q 446 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 580 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 51 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 74 GLN S 340 ASN ** S 403 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 414 GLN ** S 446 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 470 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** T 53 GLN U 282 HIS U 287 HIS ** U 414 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 580 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 51 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** W 74 GLN W 414 GLN ** W 446 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 470 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** X 53 GLN Y 109 GLN Y 282 HIS Y 287 HIS Y 414 GLN ** Y 446 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 580 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 51 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** a 74 GLN a 287 HIS a 414 GLN ** a 446 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 470 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** b 53 GLN c 109 GLN c 282 HIS c 287 HIS ** c 414 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 446 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 580 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 51 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e 74 GLN e 414 GLN ** e 446 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 470 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** f 53 GLN Total number of N/Q/H flips: 49 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7023 moved from start: 0.7385 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= 0.204 Angle : 0.690 11.308 173328 Z= 0.331 Chirality : 0.038 0.312 21440 Planarity : 0.004 0.057 22432 Dihedral : 5.134 93.744 19088 Min Nonbonded Distance : 2.150 Molprobity Statistics. All-atom Clashscore : 18.18 Ramachandran Plot: Outliers : 0.16 % Allowed : 5.32 % Favored : 94.52 % Rotamer Outliers : 0.08 % 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: -1.14 (0.08), residues: 10096 helix: 0.10 (0.07), residues: 5792 sheet: -0.27 (0.22), residues: 624 loop : -2.19 (0.10), residues: 3680 *********************** 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 2237 residues out of total 9792 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 8 poor density : 2229 time to evaluate : 11.087 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 outliers start: 8 outliers final: 0 residues processed: 2237 average time/residue: 1.0999 time to fit residues: 4403.3457 Evaluate side-chains 1654 residues out of total 9792 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 1654 time to evaluate : 8.345 Switching outliers to nearest non-outliers outliers start: 0 outliers final: 0 residues processed: 0 time to fit residues: 11.4141 ------------------------------------------------------------------------------- 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: 2.9990 chunk 147 optimal weight: 1.9990 chunk 134 optimal weight: 6.9990 chunk 143 optimal weight: 6.9990 chunk 86 optimal weight: 2.9990 chunk 62 optimal weight: 9.9990 chunk 112 optimal weight: 0.9990 chunk 44 optimal weight: 0.0670 chunk 129 optimal weight: 7.9990 chunk 135 optimal weight: 6.9990 chunk 94 optimal weight: 8.9990 overall best weight: 1.8126 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 222 HIS ** A 257 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 340 ASN A 414 GLN ** A 446 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 580 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 51 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 414 GLN ** C 446 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 470 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 47 GLN ** E 414 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 580 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 51 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 257 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 414 GLN ** G 446 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 470 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 47 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 222 HIS ** I 257 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 414 GLN ** I 446 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 580 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 23 ASN ** J 51 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 414 GLN ** K 446 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 470 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 47 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 222 HIS ** M 257 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 414 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 446 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 580 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 23 ASN ** N 51 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 257 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 414 GLN ** O 446 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 470 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 47 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 414 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 446 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 580 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 23 ASN ** R 51 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 74 GLN ** S 403 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 414 GLN ** S 446 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 470 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** T 47 GLN U 109 GLN ** U 414 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 580 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 51 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** W 74 GLN W 414 GLN ** W 446 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 470 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** X 47 GLN Y 222 HIS ** Y 414 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 580 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 51 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** a 74 GLN a 414 GLN ** a 446 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 470 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** b 47 GLN ** c 414 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 446 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 580 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 51 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e 74 GLN e 414 GLN ** e 446 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 470 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 47 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 27 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7031 moved from start: 0.7615 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.003 0.048 127584 Z= 0.193 Angle : 0.684 11.280 173328 Z= 0.326 Chirality : 0.037 0.287 21440 Planarity : 0.004 0.056 22432 Dihedral : 5.104 93.931 19088 Min Nonbonded Distance : 2.122 Molprobity Statistics. All-atom Clashscore : 17.56 Ramachandran Plot: Outliers : 0.16 % Allowed : 5.40 % Favored : 94.44 % Rotamer Outliers : 0.00 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.15 (0.08), residues: 10096 helix: 0.10 (0.07), residues: 5808 sheet: -0.07 (0.24), residues: 496 loop : -2.20 (0.10), residues: 3792 *********************** 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 2225 residues out of total 9792 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 2225 time to evaluate : 9.300 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 outliers start: 0 outliers final: 0 residues processed: 2225 average time/residue: 0.9920 time to fit residues: 3938.5332 Evaluate side-chains 1631 residues out of total 9792 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 1631 time to evaluate : 9.203 Switching outliers to nearest non-outliers outliers start: 0 outliers final: 0 residues processed: 0 time to fit residues: 11.5896 ------------------------------------------------------------------------------- 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: 5.9990 chunk 92 optimal weight: 0.9980 chunk 72 optimal weight: 0.9990 chunk 105 optimal weight: 0.6980 chunk 159 optimal weight: 3.9990 chunk 146 optimal weight: 0.9990 chunk 126 optimal weight: 7.9990 chunk 13 optimal weight: 4.9990 chunk 98 optimal weight: 5.9990 chunk 77 optimal weight: 0.9980 chunk 100 optimal weight: 0.9980 overall best weight: 0.9382 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 109 GLN A 414 GLN ** A 580 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 51 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 414 GLN ** C 446 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 470 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 340 ASN E 414 GLN ** E 580 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 23 ASN ** F 51 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 257 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 414 GLN ** G 446 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 470 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** H 53 GLN I 340 ASN I 414 GLN ** I 580 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 51 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 257 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 414 GLN ** K 446 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 470 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** L 53 GLN ** M 257 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 414 GLN ** M 446 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** M 580 GLN ** N 51 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 403 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 414 GLN ** O 446 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 470 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** P 53 GLN ** Q 414 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 580 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 51 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 257 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 403 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 414 GLN ** S 446 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 470 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** T 53 GLN U 340 ASN ** U 414 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 580 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 51 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** W 414 GLN ** W 446 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 470 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 414 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 580 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 51 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 257 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** a 414 GLN ** a 446 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 470 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 414 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 446 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** c 580 GLN ** d 51 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 257 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e 414 GLN ** e 470 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 23 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7004 moved from start: 0.7774 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.003 0.089 127584 Z= 0.180 Angle : 0.693 12.976 173328 Z= 0.331 Chirality : 0.038 0.322 21440 Planarity : 0.004 0.056 22432 Dihedral : 5.024 93.433 19088 Min Nonbonded Distance : 2.036 Molprobity Statistics. All-atom Clashscore : 17.17 Ramachandran Plot: Outliers : 0.16 % Allowed : 5.16 % Favored : 94.68 % Rotamer Outliers : 0.02 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.14 (0.08), residues: 10096 helix: 0.11 (0.07), residues: 5856 sheet: -0.04 (0.25), residues: 496 loop : -2.22 (0.10), residues: 3744 ********************** 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 2233 residues out of total 9792 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 2 poor density : 2231 time to evaluate : 9.440 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 outliers start: 2 outliers final: 0 residues processed: 2233 average time/residue: 1.0255 time to fit residues: 4069.8848 Evaluate side-chains 1633 residues out of total 9792 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 1633 time to evaluate : 9.170 Switching outliers to nearest non-outliers outliers start: 0 outliers final: 0 residues processed: 0 time to fit residues: 11.5822 ------------------------------------------------------------------------------- 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: 0.8980 chunk 38 optimal weight: 0.9980 chunk 117 optimal weight: 0.5980 chunk 18 optimal weight: 0.9980 chunk 35 optimal weight: 0.2980 chunk 127 optimal weight: 0.9980 chunk 53 optimal weight: 0.9980 chunk 130 optimal weight: 1.9990 chunk 16 optimal weight: 7.9990 chunk 23 optimal weight: 0.3980 chunk 111 optimal weight: 0.5980 overall best weight: 0.5580 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 414 GLN C 414 GLN ** C 446 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 470 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 414 GLN ** F 51 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 257 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 414 GLN ** G 446 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** H 53 GLN I 414 GLN K 414 GLN ** K 446 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 470 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** L 53 GLN ** M 257 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 414 GLN M 520 GLN ** N 51 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 403 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 414 GLN ** O 446 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** P 53 GLN ** Q 414 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 580 GLN ** R 51 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 403 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 414 GLN ** S 446 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 470 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** T 53 GLN ** U 257 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 414 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 51 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** W 414 GLN ** W 446 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 414 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 23 ASN ** Z 51 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** a 414 GLN ** a 446 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 470 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** c 414 GLN ** d 51 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e 414 GLN ** e 446 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 470 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 20 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4325 r_free = 0.4325 target = 0.142198 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 40)----------------| | r_work = 0.3956 r_free = 0.3956 target = 0.117949 restraints weight = 412247.453| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 29)----------------| | r_work = 0.3889 r_free = 0.3889 target = 0.114898 restraints weight = 380787.953| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 24)----------------| | r_work = 0.3900 r_free = 0.3900 target = 0.115507 restraints weight = 326158.070| |-----------------------------------------------------------------------------| r_work (final): 0.3876 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6960 moved from start: 0.7932 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= 0.170 Angle : 0.690 11.222 173328 Z= 0.329 Chirality : 0.037 0.290 21440 Planarity : 0.004 0.055 22432 Dihedral : 4.946 92.821 19088 Min Nonbonded Distance : 2.070 Molprobity Statistics. All-atom Clashscore : 16.76 Ramachandran Plot: Outliers : 0.16 % Allowed : 5.40 % Favored : 94.44 % Rotamer Outliers : 0.01 % 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: -1.08 (0.08), residues: 10096 helix: 0.10 (0.07), residues: 5888 sheet: 0.02 (0.25), residues: 496 loop : -2.12 (0.10), residues: 3712 =============================================================================== Job complete usr+sys time: 58635.14 seconds wall clock time: 1007 minutes 16.60 seconds (60436.60 seconds total)