Starting phenix.real_space_refine on Thu Sep 26 04:52:00 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7x9w_33084/09_2024/7x9w_33084_neut.cif Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7x9w_33084/09_2024/7x9w_33084.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=2.78 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7x9w_33084/09_2024/7x9w_33084.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7x9w_33084/09_2024/7x9w_33084.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7x9w_33084/09_2024/7x9w_33084_neut.cif" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7x9w_33084/09_2024/7x9w_33084_neut.cif" } resolution = 2.78 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.000 sd= 0.005 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 5 Type Number sf(0) Gaussians Fe 24 7.16 5 S 552 5.16 5 C 38544 2.51 5 N 9816 2.21 5 O 10704 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 121 residue(s): 0.12s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5461/modules/chem_data/mon_lib" Total number of atoms: 59640 Number of models: 1 Model: "" Number of chains: 72 Chain: "A" Number of atoms: 2482 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 307, 2450 Classifications: {'peptide': 307} Incomplete info: {'backbone_only': 3, 'truncation_to_alanine': 1} Link IDs: {'PCIS': 2, 'PTRANS': 19, 'TRANS': 285} Unresolved non-hydrogen bonds: 18 Unresolved non-hydrogen angles: 25 Unresolved non-hydrogen dihedrals: 11 Unresolved non-hydrogen chiralities: 4 Planarities with less than four sites: {'ARG:plan': 1, 'CSS:plan-1': 1, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 10 Conformer: "B" Number of residues, atoms: 307, 2467 Classifications: {'peptide': 307} Link IDs: {'PCIS': 2, 'PTRANS': 19, 'TRANS': 285} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Planarities with less than four sites: {'CSS:plan-1': 1} Unresolved non-hydrogen planarities: 1 bond proxies already assigned to first conformer: 2507 Chain: "B" Number of atoms: 2482 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 307, 2450 Classifications: {'peptide': 307} Incomplete info: {'backbone_only': 3, 'truncation_to_alanine': 1} Link IDs: {'PCIS': 2, 'PTRANS': 19, 'TRANS': 285} Unresolved non-hydrogen bonds: 18 Unresolved non-hydrogen angles: 25 Unresolved non-hydrogen dihedrals: 11 Unresolved non-hydrogen chiralities: 4 Planarities with less than four sites: {'ARG:plan': 1, 'CSS:plan-1': 1, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 10 Conformer: "B" Number of residues, atoms: 307, 2467 Classifications: {'peptide': 307} Link IDs: {'PCIS': 2, 'PTRANS': 19, 'TRANS': 285} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Planarities with less than four sites: {'CSS:plan-1': 1} Unresolved non-hydrogen planarities: 1 bond proxies already assigned to first conformer: 2507 Chain: "C" Number of atoms: 2482 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 307, 2450 Classifications: {'peptide': 307} Incomplete info: {'backbone_only': 3, 'truncation_to_alanine': 1} Link IDs: {'PCIS': 2, 'PTRANS': 19, 'TRANS': 285} Unresolved non-hydrogen bonds: 18 Unresolved non-hydrogen angles: 25 Unresolved non-hydrogen dihedrals: 11 Unresolved non-hydrogen chiralities: 4 Planarities with less than four sites: {'ARG:plan': 1, 'CSS:plan-1': 1, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 10 Conformer: "B" Number of residues, atoms: 307, 2467 Classifications: {'peptide': 307} Link IDs: {'PCIS': 2, 'PTRANS': 19, 'TRANS': 285} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Planarities with less than four sites: {'CSS:plan-1': 1} Unresolved non-hydrogen planarities: 1 bond proxies already assigned to first conformer: 2507 Chain: "D" Number of atoms: 2482 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 307, 2450 Classifications: {'peptide': 307} Incomplete info: {'backbone_only': 3, 'truncation_to_alanine': 1} Link IDs: {'PCIS': 2, 'PTRANS': 19, 'TRANS': 285} Unresolved non-hydrogen bonds: 18 Unresolved non-hydrogen angles: 25 Unresolved non-hydrogen dihedrals: 11 Unresolved non-hydrogen chiralities: 4 Planarities with less than four sites: {'ARG:plan': 1, 'CSS:plan-1': 1, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 10 Conformer: "B" Number of residues, atoms: 307, 2467 Classifications: {'peptide': 307} Link IDs: {'PCIS': 2, 'PTRANS': 19, 'TRANS': 285} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Planarities with less than four sites: {'CSS:plan-1': 1} Unresolved non-hydrogen planarities: 1 bond proxies already assigned to first conformer: 2507 Chain: "E" Number of atoms: 2482 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 307, 2450 Classifications: {'peptide': 307} Incomplete info: {'backbone_only': 3, 'truncation_to_alanine': 1} Link IDs: {'PCIS': 2, 'PTRANS': 19, 'TRANS': 285} Unresolved non-hydrogen bonds: 18 Unresolved non-hydrogen angles: 25 Unresolved non-hydrogen dihedrals: 11 Unresolved non-hydrogen chiralities: 4 Planarities with less than four sites: {'ARG:plan': 1, 'CSS:plan-1': 1, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 10 Conformer: "B" Number of residues, atoms: 307, 2467 Classifications: {'peptide': 307} Link IDs: {'PCIS': 2, 'PTRANS': 19, 'TRANS': 285} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Planarities with less than four sites: {'CSS:plan-1': 1} Unresolved non-hydrogen planarities: 1 bond proxies already assigned to first conformer: 2507 Chain: "F" Number of atoms: 2482 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 307, 2450 Classifications: {'peptide': 307} Incomplete info: {'backbone_only': 3, 'truncation_to_alanine': 1} Link IDs: {'PCIS': 2, 'PTRANS': 19, 'TRANS': 285} Unresolved non-hydrogen bonds: 18 Unresolved non-hydrogen angles: 25 Unresolved non-hydrogen dihedrals: 11 Unresolved non-hydrogen chiralities: 4 Planarities with less than four sites: {'ARG:plan': 1, 'CSS:plan-1': 1, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 10 Conformer: "B" Number of residues, atoms: 307, 2467 Classifications: {'peptide': 307} Link IDs: {'PCIS': 2, 'PTRANS': 19, 'TRANS': 285} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Planarities with less than four sites: {'CSS:plan-1': 1} Unresolved non-hydrogen planarities: 1 bond proxies already assigned to first conformer: 2507 Chain: "G" Number of atoms: 2482 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 307, 2450 Classifications: {'peptide': 307} Incomplete info: {'backbone_only': 3, 'truncation_to_alanine': 1} Link IDs: {'PCIS': 2, 'PTRANS': 19, 'TRANS': 285} Unresolved non-hydrogen bonds: 18 Unresolved non-hydrogen angles: 25 Unresolved non-hydrogen dihedrals: 11 Unresolved non-hydrogen chiralities: 4 Planarities with less than four sites: {'ARG:plan': 1, 'CSS:plan-1': 1, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 10 Conformer: "B" Number of residues, atoms: 307, 2467 Classifications: {'peptide': 307} Link IDs: {'PCIS': 2, 'PTRANS': 19, 'TRANS': 285} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Planarities with less than four sites: {'CSS:plan-1': 1} Unresolved non-hydrogen planarities: 1 bond proxies already assigned to first conformer: 2507 Chain: "H" Number of atoms: 2482 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 307, 2450 Classifications: {'peptide': 307} Incomplete info: {'backbone_only': 3, 'truncation_to_alanine': 1} Link IDs: {'PCIS': 2, 'PTRANS': 19, 'TRANS': 285} Unresolved non-hydrogen bonds: 18 Unresolved non-hydrogen angles: 25 Unresolved non-hydrogen dihedrals: 11 Unresolved non-hydrogen chiralities: 4 Planarities with less than four sites: {'ARG:plan': 1, 'CSS:plan-1': 1, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 10 Conformer: "B" Number of residues, atoms: 307, 2467 Classifications: {'peptide': 307} Link IDs: {'PCIS': 2, 'PTRANS': 19, 'TRANS': 285} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Planarities with less than four sites: {'CSS:plan-1': 1} Unresolved non-hydrogen planarities: 1 bond proxies already assigned to first conformer: 2507 Chain: "I" Number of atoms: 2482 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 307, 2450 Classifications: {'peptide': 307} Incomplete info: {'backbone_only': 3, 'truncation_to_alanine': 1} Link IDs: {'PCIS': 2, 'PTRANS': 19, 'TRANS': 285} Unresolved non-hydrogen bonds: 18 Unresolved non-hydrogen angles: 25 Unresolved non-hydrogen dihedrals: 11 Unresolved non-hydrogen chiralities: 4 Planarities with less than four sites: {'ARG:plan': 1, 'CSS:plan-1': 1, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 10 Conformer: "B" Number of residues, atoms: 307, 2467 Classifications: {'peptide': 307} Link IDs: {'PCIS': 2, 'PTRANS': 19, 'TRANS': 285} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Planarities with less than four sites: {'CSS:plan-1': 1} Unresolved non-hydrogen planarities: 1 bond proxies already assigned to first conformer: 2507 Chain: "J" Number of atoms: 2482 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 307, 2450 Classifications: {'peptide': 307} Incomplete info: {'backbone_only': 3, 'truncation_to_alanine': 1} Link IDs: {'PCIS': 2, 'PTRANS': 19, 'TRANS': 285} Unresolved non-hydrogen bonds: 18 Unresolved non-hydrogen angles: 25 Unresolved non-hydrogen dihedrals: 11 Unresolved non-hydrogen chiralities: 4 Planarities with less than four sites: {'ARG:plan': 1, 'CSS:plan-1': 1, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 10 Conformer: "B" Number of residues, atoms: 307, 2467 Classifications: {'peptide': 307} Link IDs: {'PCIS': 2, 'PTRANS': 19, 'TRANS': 285} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Planarities with less than four sites: {'CSS:plan-1': 1} Unresolved non-hydrogen planarities: 1 bond proxies already assigned to first conformer: 2507 Chain: "K" Number of atoms: 2482 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 307, 2450 Classifications: {'peptide': 307} Incomplete info: {'backbone_only': 3, 'truncation_to_alanine': 1} Link IDs: {'PCIS': 2, 'PTRANS': 19, 'TRANS': 285} Unresolved non-hydrogen bonds: 18 Unresolved non-hydrogen angles: 25 Unresolved non-hydrogen dihedrals: 11 Unresolved non-hydrogen chiralities: 4 Planarities with less than four sites: {'ARG:plan': 1, 'CSS:plan-1': 1, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 10 Conformer: "B" Number of residues, atoms: 307, 2467 Classifications: {'peptide': 307} Link IDs: {'PCIS': 2, 'PTRANS': 19, 'TRANS': 285} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Planarities with less than four sites: {'CSS:plan-1': 1} Unresolved non-hydrogen planarities: 1 bond proxies already assigned to first conformer: 2507 Chain: "L" Number of atoms: 2482 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 307, 2450 Classifications: {'peptide': 307} Incomplete info: {'backbone_only': 3, 'truncation_to_alanine': 1} Link IDs: {'PCIS': 2, 'PTRANS': 19, 'TRANS': 285} Unresolved non-hydrogen bonds: 18 Unresolved non-hydrogen angles: 25 Unresolved non-hydrogen dihedrals: 11 Unresolved non-hydrogen chiralities: 4 Planarities with less than four sites: {'ARG:plan': 1, 'CSS:plan-1': 1, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 10 Conformer: "B" Number of residues, atoms: 307, 2467 Classifications: {'peptide': 307} Link IDs: {'PCIS': 2, 'PTRANS': 19, 'TRANS': 285} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Planarities with less than four sites: {'CSS:plan-1': 1} Unresolved non-hydrogen planarities: 1 bond proxies already assigned to first conformer: 2507 Chain: "M" Number of atoms: 2482 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 307, 2450 Classifications: {'peptide': 307} Incomplete info: {'backbone_only': 3, 'truncation_to_alanine': 1} Link IDs: {'PCIS': 2, 'PTRANS': 19, 'TRANS': 285} Unresolved non-hydrogen bonds: 18 Unresolved non-hydrogen angles: 25 Unresolved non-hydrogen dihedrals: 11 Unresolved non-hydrogen chiralities: 4 Planarities with less than four sites: {'ARG:plan': 1, 'CSS:plan-1': 1, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 10 Conformer: "B" Number of residues, atoms: 307, 2467 Classifications: {'peptide': 307} Link IDs: {'PCIS': 2, 'PTRANS': 19, 'TRANS': 285} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Planarities with less than four sites: {'CSS:plan-1': 1} Unresolved non-hydrogen planarities: 1 bond proxies already assigned to first conformer: 2507 Chain: "N" Number of atoms: 2482 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 307, 2450 Classifications: {'peptide': 307} Incomplete info: {'backbone_only': 3, 'truncation_to_alanine': 1} Link IDs: {'PCIS': 2, 'PTRANS': 19, 'TRANS': 285} Unresolved non-hydrogen bonds: 18 Unresolved non-hydrogen angles: 25 Unresolved non-hydrogen dihedrals: 11 Unresolved non-hydrogen chiralities: 4 Planarities with less than four sites: {'ARG:plan': 1, 'CSS:plan-1': 1, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 10 Conformer: "B" Number of residues, atoms: 307, 2467 Classifications: {'peptide': 307} Link IDs: {'PCIS': 2, 'PTRANS': 19, 'TRANS': 285} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Planarities with less than four sites: {'CSS:plan-1': 1} Unresolved non-hydrogen planarities: 1 bond proxies already assigned to first conformer: 2507 Chain: "O" Number of atoms: 2482 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 307, 2450 Classifications: {'peptide': 307} Incomplete info: {'backbone_only': 3, 'truncation_to_alanine': 1} Link IDs: {'PCIS': 2, 'PTRANS': 19, 'TRANS': 285} Unresolved non-hydrogen bonds: 18 Unresolved non-hydrogen angles: 25 Unresolved non-hydrogen dihedrals: 11 Unresolved non-hydrogen chiralities: 4 Planarities with less than four sites: {'ARG:plan': 1, 'CSS:plan-1': 1, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 10 Conformer: "B" Number of residues, atoms: 307, 2467 Classifications: {'peptide': 307} Link IDs: {'PCIS': 2, 'PTRANS': 19, 'TRANS': 285} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Planarities with less than four sites: {'CSS:plan-1': 1} Unresolved non-hydrogen planarities: 1 bond proxies already assigned to first conformer: 2507 Chain: "P" Number of atoms: 2482 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 307, 2450 Classifications: {'peptide': 307} Incomplete info: {'backbone_only': 3, 'truncation_to_alanine': 1} Link IDs: {'PCIS': 2, 'PTRANS': 19, 'TRANS': 285} Unresolved non-hydrogen bonds: 18 Unresolved non-hydrogen angles: 25 Unresolved non-hydrogen dihedrals: 11 Unresolved non-hydrogen chiralities: 4 Planarities with less than four sites: {'ARG:plan': 1, 'CSS:plan-1': 1, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 10 Conformer: "B" Number of residues, atoms: 307, 2467 Classifications: {'peptide': 307} Link IDs: {'PCIS': 2, 'PTRANS': 19, 'TRANS': 285} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Planarities with less than four sites: {'CSS:plan-1': 1} Unresolved non-hydrogen planarities: 1 bond proxies already assigned to first conformer: 2507 Chain: "Q" Number of atoms: 2482 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 307, 2450 Classifications: {'peptide': 307} Incomplete info: {'backbone_only': 3, 'truncation_to_alanine': 1} Link IDs: {'PCIS': 2, 'PTRANS': 19, 'TRANS': 285} Unresolved non-hydrogen bonds: 18 Unresolved non-hydrogen angles: 25 Unresolved non-hydrogen dihedrals: 11 Unresolved non-hydrogen chiralities: 4 Planarities with less than four sites: {'ARG:plan': 1, 'CSS:plan-1': 1, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 10 Conformer: "B" Number of residues, atoms: 307, 2467 Classifications: {'peptide': 307} Link IDs: {'PCIS': 2, 'PTRANS': 19, 'TRANS': 285} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Planarities with less than four sites: {'CSS:plan-1': 1} Unresolved non-hydrogen planarities: 1 bond proxies already assigned to first conformer: 2507 Chain: "R" Number of atoms: 2482 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 307, 2450 Classifications: {'peptide': 307} Incomplete info: {'backbone_only': 3, 'truncation_to_alanine': 1} Link IDs: {'PCIS': 2, 'PTRANS': 19, 'TRANS': 285} Unresolved non-hydrogen bonds: 18 Unresolved non-hydrogen angles: 25 Unresolved non-hydrogen dihedrals: 11 Unresolved non-hydrogen chiralities: 4 Planarities with less than four sites: {'ARG:plan': 1, 'CSS:plan-1': 1, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 10 Conformer: "B" Number of residues, atoms: 307, 2467 Classifications: {'peptide': 307} Link IDs: {'PCIS': 2, 'PTRANS': 19, 'TRANS': 285} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Planarities with less than four sites: {'CSS:plan-1': 1} Unresolved non-hydrogen planarities: 1 bond proxies already assigned to first conformer: 2507 Chain: "S" Number of atoms: 2482 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 307, 2450 Classifications: {'peptide': 307} Incomplete info: {'backbone_only': 3, 'truncation_to_alanine': 1} Link IDs: {'PCIS': 2, 'PTRANS': 19, 'TRANS': 285} Unresolved non-hydrogen bonds: 18 Unresolved non-hydrogen angles: 25 Unresolved non-hydrogen dihedrals: 11 Unresolved non-hydrogen chiralities: 4 Planarities with less than four sites: {'ARG:plan': 1, 'CSS:plan-1': 1, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 10 Conformer: "B" Number of residues, atoms: 307, 2467 Classifications: {'peptide': 307} Link IDs: {'PCIS': 2, 'PTRANS': 19, 'TRANS': 285} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Planarities with less than four sites: {'CSS:plan-1': 1} Unresolved non-hydrogen planarities: 1 bond proxies already assigned to first conformer: 2507 Chain: "T" Number of atoms: 2482 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 307, 2450 Classifications: {'peptide': 307} Incomplete info: {'backbone_only': 3, 'truncation_to_alanine': 1} Link IDs: {'PCIS': 2, 'PTRANS': 19, 'TRANS': 285} Unresolved non-hydrogen bonds: 18 Unresolved non-hydrogen angles: 25 Unresolved non-hydrogen dihedrals: 11 Unresolved non-hydrogen chiralities: 4 Planarities with less than four sites: {'ARG:plan': 1, 'CSS:plan-1': 1, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 10 Conformer: "B" Number of residues, atoms: 307, 2467 Classifications: {'peptide': 307} Link IDs: {'PCIS': 2, 'PTRANS': 19, 'TRANS': 285} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Planarities with less than four sites: {'CSS:plan-1': 1} Unresolved non-hydrogen planarities: 1 bond proxies already assigned to first conformer: 2507 Chain: "U" Number of atoms: 2482 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 307, 2450 Classifications: {'peptide': 307} Incomplete info: {'backbone_only': 3, 'truncation_to_alanine': 1} Link IDs: {'PCIS': 2, 'PTRANS': 19, 'TRANS': 285} Unresolved non-hydrogen bonds: 18 Unresolved non-hydrogen angles: 25 Unresolved non-hydrogen dihedrals: 11 Unresolved non-hydrogen chiralities: 4 Planarities with less than four sites: {'ARG:plan': 1, 'CSS:plan-1': 1, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 10 Conformer: "B" Number of residues, atoms: 307, 2467 Classifications: {'peptide': 307} Link IDs: {'PCIS': 2, 'PTRANS': 19, 'TRANS': 285} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Planarities with less than four sites: {'CSS:plan-1': 1} Unresolved non-hydrogen planarities: 1 bond proxies already assigned to first conformer: 2507 Chain: "V" Number of atoms: 2482 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 307, 2450 Classifications: {'peptide': 307} Incomplete info: {'backbone_only': 3, 'truncation_to_alanine': 1} Link IDs: {'PCIS': 2, 'PTRANS': 19, 'TRANS': 285} Unresolved non-hydrogen bonds: 18 Unresolved non-hydrogen angles: 25 Unresolved non-hydrogen dihedrals: 11 Unresolved non-hydrogen chiralities: 4 Planarities with less than four sites: {'ARG:plan': 1, 'CSS:plan-1': 1, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 10 Conformer: "B" Number of residues, atoms: 307, 2467 Classifications: {'peptide': 307} Link IDs: {'PCIS': 2, 'PTRANS': 19, 'TRANS': 285} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Planarities with less than four sites: {'CSS:plan-1': 1} Unresolved non-hydrogen planarities: 1 bond proxies already assigned to first conformer: 2507 Chain: "W" Number of atoms: 2482 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 307, 2450 Classifications: {'peptide': 307} Incomplete info: {'backbone_only': 3, 'truncation_to_alanine': 1} Link IDs: {'PCIS': 2, 'PTRANS': 19, 'TRANS': 285} Unresolved non-hydrogen bonds: 18 Unresolved non-hydrogen angles: 25 Unresolved non-hydrogen dihedrals: 11 Unresolved non-hydrogen chiralities: 4 Planarities with less than four sites: {'ARG:plan': 1, 'CSS:plan-1': 1, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 10 Conformer: "B" Number of residues, atoms: 307, 2467 Classifications: {'peptide': 307} Link IDs: {'PCIS': 2, 'PTRANS': 19, 'TRANS': 285} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Planarities with less than four sites: {'CSS:plan-1': 1} Unresolved non-hydrogen planarities: 1 bond proxies already assigned to first conformer: 2507 Chain: "X" Number of atoms: 2482 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 307, 2450 Classifications: {'peptide': 307} Incomplete info: {'backbone_only': 3, 'truncation_to_alanine': 1} Link IDs: {'PCIS': 2, 'PTRANS': 19, 'TRANS': 285} Unresolved non-hydrogen bonds: 18 Unresolved non-hydrogen angles: 25 Unresolved non-hydrogen dihedrals: 11 Unresolved non-hydrogen chiralities: 4 Planarities with less than four sites: {'ARG:plan': 1, 'CSS:plan-1': 1, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 10 Conformer: "B" Number of residues, atoms: 307, 2467 Classifications: {'peptide': 307} Link IDs: {'PCIS': 2, 'PTRANS': 19, 'TRANS': 285} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Planarities with less than four sites: {'CSS:plan-1': 1} Unresolved non-hydrogen planarities: 1 bond proxies already assigned to first conformer: 2507 Chain: "A" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' FE': 1} Classifications: {'undetermined': 1} Chain: "B" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' FE': 1} Classifications: {'undetermined': 1} Chain: "C" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' FE': 1} Classifications: {'undetermined': 1} Chain: "D" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' FE': 1} Classifications: {'undetermined': 1} Chain: "E" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' FE': 1} Classifications: {'undetermined': 1} Chain: "F" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' FE': 1} Classifications: {'undetermined': 1} Chain: "G" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' FE': 1} Classifications: {'undetermined': 1} Chain: "H" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' FE': 1} Classifications: {'undetermined': 1} Chain: "I" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' FE': 1} Classifications: {'undetermined': 1} Chain: "J" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' FE': 1} Classifications: {'undetermined': 1} Chain: "K" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' FE': 1} Classifications: {'undetermined': 1} Chain: "L" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' FE': 1} Classifications: {'undetermined': 1} Chain: "M" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' FE': 1} Classifications: {'undetermined': 1} Chain: "N" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' FE': 1} Classifications: {'undetermined': 1} Chain: "O" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' FE': 1} Classifications: {'undetermined': 1} Chain: "P" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' FE': 1} Classifications: {'undetermined': 1} Chain: "Q" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' FE': 1} Classifications: {'undetermined': 1} Chain: "R" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' FE': 1} Classifications: {'undetermined': 1} Chain: "S" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' FE': 1} Classifications: {'undetermined': 1} Chain: "T" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' FE': 1} Classifications: {'undetermined': 1} Chain: "U" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' FE': 1} Classifications: {'undetermined': 1} Chain: "V" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' FE': 1} Classifications: {'undetermined': 1} Chain: "W" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' FE': 1} Classifications: {'undetermined': 1} Chain: "X" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' FE': 1} Classifications: {'undetermined': 1} Chain: "A" Number of atoms: 2 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 2 Classifications: {'water': 2} Link IDs: {None: 1} Chain: "B" Number of atoms: 2 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 2 Classifications: {'water': 2} Link IDs: {None: 1} Chain: "C" Number of atoms: 2 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 2 Classifications: {'water': 2} Link IDs: {None: 1} Chain: "D" Number of atoms: 2 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 2 Classifications: {'water': 2} Link IDs: {None: 1} Chain: "E" Number of atoms: 2 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 2 Classifications: {'water': 2} Link IDs: {None: 1} Chain: "F" Number of atoms: 2 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 2 Classifications: {'water': 2} Link IDs: {None: 1} Chain: "G" Number of atoms: 2 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 2 Classifications: {'water': 2} Link IDs: {None: 1} Chain: "H" Number of atoms: 2 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 2 Classifications: {'water': 2} Link IDs: {None: 1} Chain: "I" Number of atoms: 2 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 2 Classifications: {'water': 2} Link IDs: {None: 1} Chain: "J" Number of atoms: 2 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 2 Classifications: {'water': 2} Link IDs: {None: 1} Chain: "K" Number of atoms: 2 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 2 Classifications: {'water': 2} Link IDs: {None: 1} Chain: "L" Number of atoms: 2 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 2 Classifications: {'water': 2} Link IDs: {None: 1} Chain: "M" Number of atoms: 2 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 2 Classifications: {'water': 2} Link IDs: {None: 1} Chain: "N" Number of atoms: 2 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 2 Classifications: {'water': 2} Link IDs: {None: 1} Chain: "O" Number of atoms: 2 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 2 Classifications: {'water': 2} Link IDs: {None: 1} Chain: "P" Number of atoms: 2 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 2 Classifications: {'water': 2} Link IDs: {None: 1} Chain: "Q" Number of atoms: 2 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 2 Classifications: {'water': 2} Link IDs: {None: 1} Chain: "R" Number of atoms: 2 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 2 Classifications: {'water': 2} Link IDs: {None: 1} Chain: "S" Number of atoms: 2 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 2 Classifications: {'water': 2} Link IDs: {None: 1} Chain: "T" Number of atoms: 2 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 2 Classifications: {'water': 2} Link IDs: {None: 1} Chain: "U" Number of atoms: 2 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 2 Classifications: {'water': 2} Link IDs: {None: 1} Chain: "V" Number of atoms: 2 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 2 Classifications: {'water': 2} Link IDs: {None: 1} Chain: "W" Number of atoms: 2 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 2 Classifications: {'water': 2} Link IDs: {None: 1} Chain: "X" Number of atoms: 2 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 2 Classifications: {'water': 2} Link IDs: {None: 1} Residues with excluded nonbonded symmetry interactions: 24 residue: pdb=" N ACSS A 31 " occ=0.50 ... (12 atoms not shown) pdb=" SD BCSS A 31 " occ=0.50 residue: pdb=" N ACSS B 31 " occ=0.50 ... (12 atoms not shown) pdb=" SD BCSS B 31 " occ=0.50 residue: pdb=" N ACSS C 31 " occ=0.50 ... (12 atoms not shown) pdb=" SD BCSS C 31 " occ=0.50 residue: pdb=" N ACSS D 31 " occ=0.50 ... (12 atoms not shown) pdb=" SD BCSS D 31 " occ=0.50 residue: pdb=" N ACSS E 31 " occ=0.50 ... (12 atoms not shown) pdb=" SD BCSS E 31 " occ=0.50 residue: pdb=" N ACSS F 31 " occ=0.50 ... (12 atoms not shown) pdb=" SD BCSS F 31 " occ=0.50 residue: pdb=" N ACSS G 31 " occ=0.50 ... (12 atoms not shown) pdb=" SD BCSS G 31 " occ=0.50 residue: pdb=" N ACSS H 31 " occ=0.50 ... (12 atoms not shown) pdb=" SD BCSS H 31 " occ=0.50 residue: pdb=" N ACSS I 31 " occ=0.50 ... (12 atoms not shown) pdb=" SD BCSS I 31 " occ=0.50 residue: pdb=" N ACSS J 31 " occ=0.50 ... (12 atoms not shown) pdb=" SD BCSS J 31 " occ=0.50 residue: pdb=" N ACSS K 31 " occ=0.50 ... (12 atoms not shown) pdb=" SD BCSS K 31 " occ=0.50 residue: pdb=" N ACSS L 31 " occ=0.50 ... (12 atoms not shown) pdb=" SD BCSS L 31 " occ=0.50 ... (remaining 12 not shown) Time building chain proxies: 46.78, per 1000 atoms: 0.78 Number of scatterers: 59640 At special positions: 0 Unit cell: (166.42, 166.42, 166.42, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 5 Type Number sf(0) Fe 24 26.01 S 552 16.00 O 10704 8.00 N 9816 7.00 C 38544 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=0, symmetry=0 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.00 Amino acid : True - 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: 10.44 Conformation dependent library (CDL) restraints added in 10.3 seconds 14496 Ramachandran restraints generated. 7248 Oldfield, 0 Emsley, 7248 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 13776 Finding SS restraints... Secondary structure from input PDB file: 269 helices and 24 sheets defined 38.5% alpha, 30.6% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 5.37 Creating SS restraints... Processing helix chain 'A' and resid 16 through 35 removed outlier: 3.655A pdb=" N PHE A 20 " --> pdb=" O GLU A 16 " (cutoff:3.500A) Proline residue: A 28 - end of helix removed outlier: 3.526A pdb=" N ACSS A 31 " --> pdb=" O GLY A 27 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N ALA A 35 " --> pdb=" O ACSS A 31 " (cutoff:3.500A) Processing helix chain 'A' and resid 82 through 91 removed outlier: 3.894A pdb=" N HIS A 86 " --> pdb=" O ASP A 82 " (cutoff:3.500A) removed outlier: 3.618A pdb=" N GLU A 87 " --> pdb=" O TRP A 83 " (cutoff:3.500A) removed outlier: 3.979A pdb=" N ARG A 91 " --> pdb=" O GLU A 87 " (cutoff:3.500A) Processing helix chain 'A' and resid 93 through 104 removed outlier: 3.611A pdb=" N ARG A 99 " --> pdb=" O SER A 95 " (cutoff:3.500A) removed outlier: 3.796A pdb=" N CYS A 104 " --> pdb=" O LEU A 100 " (cutoff:3.500A) Processing helix chain 'A' and resid 136 through 143 Processing helix chain 'A' and resid 172 through 188 Processing helix chain 'A' and resid 206 through 210 removed outlier: 3.602A pdb=" N MET A 210 " --> pdb=" O ILE A 207 " (cutoff:3.500A) Processing helix chain 'A' and resid 213 through 222 Processing helix chain 'A' and resid 256 through 264 Processing helix chain 'A' and resid 265 through 270 Processing helix chain 'A' and resid 270 through 282 removed outlier: 4.363A pdb=" N GLU A 279 " --> pdb=" O GLN A 275 " (cutoff:3.500A) removed outlier: 4.478A pdb=" N VAL A 280 " --> pdb=" O VAL A 276 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N LEU A 281 " --> pdb=" O HIS A 277 " (cutoff:3.500A) removed outlier: 4.058A pdb=" N ASP A 282 " --> pdb=" O ASP A 278 " (cutoff:3.500A) Processing helix chain 'A' and resid 301 through 307 removed outlier: 3.577A pdb=" N TYR A 305 " --> pdb=" O PHE A 301 " (cutoff:3.500A) Processing helix chain 'B' and resid 16 through 35 removed outlier: 3.655A pdb=" N PHE B 20 " --> pdb=" O GLU B 16 " (cutoff:3.500A) Proline residue: B 28 - end of helix removed outlier: 3.526A pdb=" N ACSS B 31 " --> pdb=" O GLY B 27 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N ALA B 35 " --> pdb=" O ACSS B 31 " (cutoff:3.500A) Processing helix chain 'B' and resid 82 through 91 removed outlier: 3.894A pdb=" N HIS B 86 " --> pdb=" O ASP B 82 " (cutoff:3.500A) removed outlier: 3.618A pdb=" N GLU B 87 " --> pdb=" O TRP B 83 " (cutoff:3.500A) removed outlier: 3.979A pdb=" N ARG B 91 " --> pdb=" O GLU B 87 " (cutoff:3.500A) Processing helix chain 'B' and resid 93 through 104 removed outlier: 3.611A pdb=" N ARG B 99 " --> pdb=" O SER B 95 " (cutoff:3.500A) removed outlier: 3.797A pdb=" N CYS B 104 " --> pdb=" O LEU B 100 " (cutoff:3.500A) Processing helix chain 'B' and resid 136 through 143 Processing helix chain 'B' and resid 172 through 188 Processing helix chain 'B' and resid 206 through 210 removed outlier: 3.602A pdb=" N MET B 210 " --> pdb=" O ILE B 207 " (cutoff:3.500A) Processing helix chain 'B' and resid 213 through 222 Processing helix chain 'B' and resid 256 through 264 Processing helix chain 'B' and resid 265 through 270 Processing helix chain 'B' and resid 270 through 282 removed outlier: 4.363A pdb=" N GLU B 279 " --> pdb=" O GLN B 275 " (cutoff:3.500A) removed outlier: 4.478A pdb=" N VAL B 280 " --> pdb=" O VAL B 276 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N LEU B 281 " --> pdb=" O HIS B 277 " (cutoff:3.500A) removed outlier: 4.058A pdb=" N ASP B 282 " --> pdb=" O ASP B 278 " (cutoff:3.500A) Processing helix chain 'B' and resid 301 through 307 removed outlier: 3.577A pdb=" N TYR B 305 " --> pdb=" O PHE B 301 " (cutoff:3.500A) Processing helix chain 'C' and resid 16 through 35 removed outlier: 3.655A pdb=" N PHE C 20 " --> pdb=" O GLU C 16 " (cutoff:3.500A) Proline residue: C 28 - end of helix removed outlier: 3.527A pdb=" N ACSS C 31 " --> pdb=" O GLY C 27 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N ALA C 35 " --> pdb=" O ACSS C 31 " (cutoff:3.500A) Processing helix chain 'C' and resid 82 through 91 removed outlier: 3.894A pdb=" N HIS C 86 " --> pdb=" O ASP C 82 " (cutoff:3.500A) removed outlier: 3.618A pdb=" N GLU C 87 " --> pdb=" O TRP C 83 " (cutoff:3.500A) removed outlier: 3.979A pdb=" N ARG C 91 " --> pdb=" O GLU C 87 " (cutoff:3.500A) Processing helix chain 'C' and resid 93 through 104 removed outlier: 3.611A pdb=" N ARG C 99 " --> pdb=" O SER C 95 " (cutoff:3.500A) removed outlier: 3.797A pdb=" N CYS C 104 " --> pdb=" O LEU C 100 " (cutoff:3.500A) Processing helix chain 'C' and resid 136 through 143 Processing helix chain 'C' and resid 172 through 188 Processing helix chain 'C' and resid 206 through 210 removed outlier: 3.602A pdb=" N MET C 210 " --> pdb=" O ILE C 207 " (cutoff:3.500A) Processing helix chain 'C' and resid 213 through 222 Processing helix chain 'C' and resid 256 through 264 Processing helix chain 'C' and resid 265 through 270 Processing helix chain 'C' and resid 270 through 282 removed outlier: 4.363A pdb=" N GLU C 279 " --> pdb=" O GLN C 275 " (cutoff:3.500A) removed outlier: 4.478A pdb=" N VAL C 280 " --> pdb=" O VAL C 276 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N LEU C 281 " --> pdb=" O HIS C 277 " (cutoff:3.500A) removed outlier: 4.058A pdb=" N ASP C 282 " --> pdb=" O ASP C 278 " (cutoff:3.500A) Processing helix chain 'C' and resid 301 through 307 removed outlier: 3.577A pdb=" N TYR C 305 " --> pdb=" O PHE C 301 " (cutoff:3.500A) Processing helix chain 'D' and resid 16 through 35 removed outlier: 3.655A pdb=" N PHE D 20 " --> pdb=" O GLU D 16 " (cutoff:3.500A) Proline residue: D 28 - end of helix removed outlier: 3.526A pdb=" N ACSS D 31 " --> pdb=" O GLY D 27 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N ALA D 35 " --> pdb=" O ACSS D 31 " (cutoff:3.500A) Processing helix chain 'D' and resid 82 through 91 removed outlier: 3.893A pdb=" N HIS D 86 " --> pdb=" O ASP D 82 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N GLU D 87 " --> pdb=" O TRP D 83 " (cutoff:3.500A) removed outlier: 3.979A pdb=" N ARG D 91 " --> pdb=" O GLU D 87 " (cutoff:3.500A) Processing helix chain 'D' and resid 93 through 104 removed outlier: 3.611A pdb=" N ARG D 99 " --> pdb=" O SER D 95 " (cutoff:3.500A) removed outlier: 3.797A pdb=" N CYS D 104 " --> pdb=" O LEU D 100 " (cutoff:3.500A) Processing helix chain 'D' and resid 136 through 143 Processing helix chain 'D' and resid 172 through 188 Processing helix chain 'D' and resid 206 through 210 removed outlier: 3.602A pdb=" N MET D 210 " --> pdb=" O ILE D 207 " (cutoff:3.500A) Processing helix chain 'D' and resid 213 through 222 Processing helix chain 'D' and resid 256 through 264 Processing helix chain 'D' and resid 265 through 270 Processing helix chain 'D' and resid 270 through 282 removed outlier: 4.363A pdb=" N GLU D 279 " --> pdb=" O GLN D 275 " (cutoff:3.500A) removed outlier: 4.479A pdb=" N VAL D 280 " --> pdb=" O VAL D 276 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N LEU D 281 " --> pdb=" O HIS D 277 " (cutoff:3.500A) removed outlier: 4.058A pdb=" N ASP D 282 " --> pdb=" O ASP D 278 " (cutoff:3.500A) Processing helix chain 'D' and resid 301 through 307 removed outlier: 3.577A pdb=" N TYR D 305 " --> pdb=" O PHE D 301 " (cutoff:3.500A) Processing helix chain 'E' and resid 16 through 35 removed outlier: 3.655A pdb=" N PHE E 20 " --> pdb=" O GLU E 16 " (cutoff:3.500A) Proline residue: E 28 - end of helix removed outlier: 3.526A pdb=" N ACSS E 31 " --> pdb=" O GLY E 27 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N ALA E 35 " --> pdb=" O ACSS E 31 " (cutoff:3.500A) Processing helix chain 'E' and resid 82 through 91 removed outlier: 3.893A pdb=" N HIS E 86 " --> pdb=" O ASP E 82 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N GLU E 87 " --> pdb=" O TRP E 83 " (cutoff:3.500A) removed outlier: 3.979A pdb=" N ARG E 91 " --> pdb=" O GLU E 87 " (cutoff:3.500A) Processing helix chain 'E' and resid 93 through 104 removed outlier: 3.611A pdb=" N ARG E 99 " --> pdb=" O SER E 95 " (cutoff:3.500A) removed outlier: 3.797A pdb=" N CYS E 104 " --> pdb=" O LEU E 100 " (cutoff:3.500A) Processing helix chain 'E' and resid 136 through 143 Processing helix chain 'E' and resid 172 through 188 Processing helix chain 'E' and resid 206 through 210 removed outlier: 3.602A pdb=" N MET E 210 " --> pdb=" O ILE E 207 " (cutoff:3.500A) Processing helix chain 'E' and resid 213 through 222 Processing helix chain 'E' and resid 256 through 264 Processing helix chain 'E' and resid 265 through 270 Processing helix chain 'E' and resid 270 through 282 removed outlier: 4.363A pdb=" N GLU E 279 " --> pdb=" O GLN E 275 " (cutoff:3.500A) removed outlier: 4.479A pdb=" N VAL E 280 " --> pdb=" O VAL E 276 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N LEU E 281 " --> pdb=" O HIS E 277 " (cutoff:3.500A) removed outlier: 4.058A pdb=" N ASP E 282 " --> pdb=" O ASP E 278 " (cutoff:3.500A) Processing helix chain 'E' and resid 301 through 307 removed outlier: 3.577A pdb=" N TYR E 305 " --> pdb=" O PHE E 301 " (cutoff:3.500A) Processing helix chain 'F' and resid 16 through 35 removed outlier: 3.656A pdb=" N PHE F 20 " --> pdb=" O GLU F 16 " (cutoff:3.500A) Proline residue: F 28 - end of helix removed outlier: 3.526A pdb=" N ACSS F 31 " --> pdb=" O GLY F 27 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N ALA F 35 " --> pdb=" O ACSS F 31 " (cutoff:3.500A) Processing helix chain 'F' and resid 82 through 91 removed outlier: 3.892A pdb=" N HIS F 86 " --> pdb=" O ASP F 82 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N GLU F 87 " --> pdb=" O TRP F 83 " (cutoff:3.500A) removed outlier: 3.978A pdb=" N ARG F 91 " --> pdb=" O GLU F 87 " (cutoff:3.500A) Processing helix chain 'F' and resid 93 through 104 removed outlier: 3.610A pdb=" N ARG F 99 " --> pdb=" O SER F 95 " (cutoff:3.500A) removed outlier: 3.797A pdb=" N CYS F 104 " --> pdb=" O LEU F 100 " (cutoff:3.500A) Processing helix chain 'F' and resid 136 through 143 Processing helix chain 'F' and resid 172 through 188 Processing helix chain 'F' and resid 206 through 210 removed outlier: 3.603A pdb=" N MET F 210 " --> pdb=" O ILE F 207 " (cutoff:3.500A) Processing helix chain 'F' and resid 213 through 222 Processing helix chain 'F' and resid 256 through 264 Processing helix chain 'F' and resid 265 through 270 Processing helix chain 'F' and resid 270 through 282 removed outlier: 4.364A pdb=" N GLU F 279 " --> pdb=" O GLN F 275 " (cutoff:3.500A) removed outlier: 4.479A pdb=" N VAL F 280 " --> pdb=" O VAL F 276 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N LEU F 281 " --> pdb=" O HIS F 277 " (cutoff:3.500A) removed outlier: 4.057A pdb=" N ASP F 282 " --> pdb=" O ASP F 278 " (cutoff:3.500A) Processing helix chain 'F' and resid 301 through 307 removed outlier: 3.577A pdb=" N TYR F 305 " --> pdb=" O PHE F 301 " (cutoff:3.500A) Processing helix chain 'G' and resid 16 through 35 removed outlier: 3.655A pdb=" N PHE G 20 " --> pdb=" O GLU G 16 " (cutoff:3.500A) Proline residue: G 28 - end of helix removed outlier: 3.527A pdb=" N ACSS G 31 " --> pdb=" O GLY G 27 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N ALA G 35 " --> pdb=" O ACSS G 31 " (cutoff:3.500A) Processing helix chain 'G' and resid 82 through 91 removed outlier: 3.893A pdb=" N HIS G 86 " --> pdb=" O ASP G 82 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N GLU G 87 " --> pdb=" O TRP G 83 " (cutoff:3.500A) removed outlier: 3.978A pdb=" N ARG G 91 " --> pdb=" O GLU G 87 " (cutoff:3.500A) Processing helix chain 'G' and resid 93 through 104 removed outlier: 3.611A pdb=" N ARG G 99 " --> pdb=" O SER G 95 " (cutoff:3.500A) removed outlier: 3.797A pdb=" N CYS G 104 " --> pdb=" O LEU G 100 " (cutoff:3.500A) Processing helix chain 'G' and resid 136 through 143 Processing helix chain 'G' and resid 172 through 188 Processing helix chain 'G' and resid 206 through 210 removed outlier: 3.602A pdb=" N MET G 210 " --> pdb=" O ILE G 207 " (cutoff:3.500A) Processing helix chain 'G' and resid 213 through 222 Processing helix chain 'G' and resid 256 through 264 Processing helix chain 'G' and resid 265 through 270 Processing helix chain 'G' and resid 270 through 282 removed outlier: 4.363A pdb=" N GLU G 279 " --> pdb=" O GLN G 275 " (cutoff:3.500A) removed outlier: 4.478A pdb=" N VAL G 280 " --> pdb=" O VAL G 276 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N LEU G 281 " --> pdb=" O HIS G 277 " (cutoff:3.500A) removed outlier: 4.058A pdb=" N ASP G 282 " --> pdb=" O ASP G 278 " (cutoff:3.500A) Processing helix chain 'G' and resid 301 through 307 removed outlier: 3.577A pdb=" N TYR G 305 " --> pdb=" O PHE G 301 " (cutoff:3.500A) Processing helix chain 'H' and resid 16 through 35 removed outlier: 3.655A pdb=" N PHE H 20 " --> pdb=" O GLU H 16 " (cutoff:3.500A) Proline residue: H 28 - end of helix removed outlier: 3.526A pdb=" N ACSS H 31 " --> pdb=" O GLY H 27 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N ALA H 35 " --> pdb=" O ACSS H 31 " (cutoff:3.500A) Processing helix chain 'H' and resid 82 through 91 removed outlier: 3.893A pdb=" N HIS H 86 " --> pdb=" O ASP H 82 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N GLU H 87 " --> pdb=" O TRP H 83 " (cutoff:3.500A) removed outlier: 3.979A pdb=" N ARG H 91 " --> pdb=" O GLU H 87 " (cutoff:3.500A) Processing helix chain 'H' and resid 93 through 104 removed outlier: 3.611A pdb=" N ARG H 99 " --> pdb=" O SER H 95 " (cutoff:3.500A) removed outlier: 3.797A pdb=" N CYS H 104 " --> pdb=" O LEU H 100 " (cutoff:3.500A) Processing helix chain 'H' and resid 136 through 143 Processing helix chain 'H' and resid 172 through 188 Processing helix chain 'H' and resid 206 through 210 removed outlier: 3.602A pdb=" N MET H 210 " --> pdb=" O ILE H 207 " (cutoff:3.500A) Processing helix chain 'H' and resid 213 through 222 Processing helix chain 'H' and resid 256 through 264 Processing helix chain 'H' and resid 265 through 270 Processing helix chain 'H' and resid 270 through 282 removed outlier: 4.363A pdb=" N GLU H 279 " --> pdb=" O GLN H 275 " (cutoff:3.500A) removed outlier: 4.479A pdb=" N VAL H 280 " --> pdb=" O VAL H 276 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N LEU H 281 " --> pdb=" O HIS H 277 " (cutoff:3.500A) removed outlier: 4.057A pdb=" N ASP H 282 " --> pdb=" O ASP H 278 " (cutoff:3.500A) Processing helix chain 'H' and resid 301 through 307 removed outlier: 3.577A pdb=" N TYR H 305 " --> pdb=" O PHE H 301 " (cutoff:3.500A) Processing helix chain 'I' and resid 16 through 35 removed outlier: 3.655A pdb=" N PHE I 20 " --> pdb=" O GLU I 16 " (cutoff:3.500A) Proline residue: I 28 - end of helix removed outlier: 3.526A pdb=" N ACSS I 31 " --> pdb=" O GLY I 27 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N ALA I 35 " --> pdb=" O ACSS I 31 " (cutoff:3.500A) Processing helix chain 'I' and resid 82 through 91 removed outlier: 3.894A pdb=" N HIS I 86 " --> pdb=" O ASP I 82 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N GLU I 87 " --> pdb=" O TRP I 83 " (cutoff:3.500A) removed outlier: 3.979A pdb=" N ARG I 91 " --> pdb=" O GLU I 87 " (cutoff:3.500A) Processing helix chain 'I' and resid 93 through 104 removed outlier: 3.611A pdb=" N ARG I 99 " --> pdb=" O SER I 95 " (cutoff:3.500A) removed outlier: 3.797A pdb=" N CYS I 104 " --> pdb=" O LEU I 100 " (cutoff:3.500A) Processing helix chain 'I' and resid 136 through 143 Processing helix chain 'I' and resid 172 through 188 Processing helix chain 'I' and resid 206 through 210 removed outlier: 3.603A pdb=" N MET I 210 " --> pdb=" O ILE I 207 " (cutoff:3.500A) Processing helix chain 'I' and resid 213 through 222 Processing helix chain 'I' and resid 256 through 264 Processing helix chain 'I' and resid 265 through 270 Processing helix chain 'I' and resid 270 through 282 removed outlier: 4.364A pdb=" N GLU I 279 " --> pdb=" O GLN I 275 " (cutoff:3.500A) removed outlier: 4.480A pdb=" N VAL I 280 " --> pdb=" O VAL I 276 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N LEU I 281 " --> pdb=" O HIS I 277 " (cutoff:3.500A) removed outlier: 4.058A pdb=" N ASP I 282 " --> pdb=" O ASP I 278 " (cutoff:3.500A) Processing helix chain 'I' and resid 301 through 307 removed outlier: 3.577A pdb=" N TYR I 305 " --> pdb=" O PHE I 301 " (cutoff:3.500A) Processing helix chain 'J' and resid 16 through 35 removed outlier: 3.655A pdb=" N PHE J 20 " --> pdb=" O GLU J 16 " (cutoff:3.500A) Proline residue: J 28 - end of helix removed outlier: 3.526A pdb=" N ACSS J 31 " --> pdb=" O GLY J 27 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N ALA J 35 " --> pdb=" O ACSS J 31 " (cutoff:3.500A) Processing helix chain 'J' and resid 82 through 91 removed outlier: 3.894A pdb=" N HIS J 86 " --> pdb=" O ASP J 82 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N GLU J 87 " --> pdb=" O TRP J 83 " (cutoff:3.500A) removed outlier: 3.979A pdb=" N ARG J 91 " --> pdb=" O GLU J 87 " (cutoff:3.500A) Processing helix chain 'J' and resid 93 through 104 removed outlier: 3.611A pdb=" N ARG J 99 " --> pdb=" O SER J 95 " (cutoff:3.500A) removed outlier: 3.797A pdb=" N CYS J 104 " --> pdb=" O LEU J 100 " (cutoff:3.500A) Processing helix chain 'J' and resid 136 through 143 Processing helix chain 'J' and resid 172 through 188 Processing helix chain 'J' and resid 206 through 210 removed outlier: 3.603A pdb=" N MET J 210 " --> pdb=" O ILE J 207 " (cutoff:3.500A) Processing helix chain 'J' and resid 213 through 222 Processing helix chain 'J' and resid 256 through 264 Processing helix chain 'J' and resid 265 through 270 Processing helix chain 'J' and resid 270 through 282 removed outlier: 4.363A pdb=" N GLU J 279 " --> pdb=" O GLN J 275 " (cutoff:3.500A) removed outlier: 4.480A pdb=" N VAL J 280 " --> pdb=" O VAL J 276 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N LEU J 281 " --> pdb=" O HIS J 277 " (cutoff:3.500A) removed outlier: 4.058A pdb=" N ASP J 282 " --> pdb=" O ASP J 278 " (cutoff:3.500A) Processing helix chain 'J' and resid 301 through 307 removed outlier: 3.577A pdb=" N TYR J 305 " --> pdb=" O PHE J 301 " (cutoff:3.500A) Processing helix chain 'K' and resid 16 through 35 removed outlier: 3.655A pdb=" N PHE K 20 " --> pdb=" O GLU K 16 " (cutoff:3.500A) Proline residue: K 28 - end of helix removed outlier: 3.526A pdb=" N ACSS K 31 " --> pdb=" O GLY K 27 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N ALA K 35 " --> pdb=" O ACSS K 31 " (cutoff:3.500A) Processing helix chain 'K' and resid 82 through 91 removed outlier: 3.894A pdb=" N HIS K 86 " --> pdb=" O ASP K 82 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N GLU K 87 " --> pdb=" O TRP K 83 " (cutoff:3.500A) removed outlier: 3.979A pdb=" N ARG K 91 " --> pdb=" O GLU K 87 " (cutoff:3.500A) Processing helix chain 'K' and resid 93 through 104 removed outlier: 3.611A pdb=" N ARG K 99 " --> pdb=" O SER K 95 " (cutoff:3.500A) removed outlier: 3.797A pdb=" N CYS K 104 " --> pdb=" O LEU K 100 " (cutoff:3.500A) Processing helix chain 'K' and resid 136 through 143 Processing helix chain 'K' and resid 172 through 188 Processing helix chain 'K' and resid 206 through 210 removed outlier: 3.603A pdb=" N MET K 210 " --> pdb=" O ILE K 207 " (cutoff:3.500A) Processing helix chain 'K' and resid 213 through 222 Processing helix chain 'K' and resid 256 through 264 Processing helix chain 'K' and resid 265 through 270 Processing helix chain 'K' and resid 270 through 282 removed outlier: 4.364A pdb=" N GLU K 279 " --> pdb=" O GLN K 275 " (cutoff:3.500A) removed outlier: 4.480A pdb=" N VAL K 280 " --> pdb=" O VAL K 276 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N LEU K 281 " --> pdb=" O HIS K 277 " (cutoff:3.500A) removed outlier: 4.058A pdb=" N ASP K 282 " --> pdb=" O ASP K 278 " (cutoff:3.500A) Processing helix chain 'K' and resid 301 through 307 removed outlier: 3.577A pdb=" N TYR K 305 " --> pdb=" O PHE K 301 " (cutoff:3.500A) Processing helix chain 'L' and resid 16 through 35 removed outlier: 3.655A pdb=" N PHE L 20 " --> pdb=" O GLU L 16 " (cutoff:3.500A) Proline residue: L 28 - end of helix removed outlier: 3.526A pdb=" N ACSS L 31 " --> pdb=" O GLY L 27 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N ALA L 35 " --> pdb=" O ACSS L 31 " (cutoff:3.500A) Processing helix chain 'L' and resid 82 through 91 removed outlier: 3.894A pdb=" N HIS L 86 " --> pdb=" O ASP L 82 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N GLU L 87 " --> pdb=" O TRP L 83 " (cutoff:3.500A) removed outlier: 3.979A pdb=" N ARG L 91 " --> pdb=" O GLU L 87 " (cutoff:3.500A) Processing helix chain 'L' and resid 93 through 104 removed outlier: 3.611A pdb=" N ARG L 99 " --> pdb=" O SER L 95 " (cutoff:3.500A) removed outlier: 3.797A pdb=" N CYS L 104 " --> pdb=" O LEU L 100 " (cutoff:3.500A) Processing helix chain 'L' and resid 136 through 143 Processing helix chain 'L' and resid 172 through 188 Processing helix chain 'L' and resid 206 through 210 removed outlier: 3.603A pdb=" N MET L 210 " --> pdb=" O ILE L 207 " (cutoff:3.500A) Processing helix chain 'L' and resid 213 through 222 Processing helix chain 'L' and resid 256 through 264 Processing helix chain 'L' and resid 265 through 270 Processing helix chain 'L' and resid 270 through 282 removed outlier: 4.363A pdb=" N GLU L 279 " --> pdb=" O GLN L 275 " (cutoff:3.500A) removed outlier: 4.480A pdb=" N VAL L 280 " --> pdb=" O VAL L 276 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N LEU L 281 " --> pdb=" O HIS L 277 " (cutoff:3.500A) removed outlier: 4.058A pdb=" N ASP L 282 " --> pdb=" O ASP L 278 " (cutoff:3.500A) Processing helix chain 'L' and resid 301 through 307 removed outlier: 3.577A pdb=" N TYR L 305 " --> pdb=" O PHE L 301 " (cutoff:3.500A) Processing helix chain 'M' and resid 16 through 35 removed outlier: 3.655A pdb=" N PHE M 20 " --> pdb=" O GLU M 16 " (cutoff:3.500A) Proline residue: M 28 - end of helix removed outlier: 3.527A pdb=" N ACSS M 31 " --> pdb=" O GLY M 27 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N ALA M 35 " --> pdb=" O ACSS M 31 " (cutoff:3.500A) Processing helix chain 'M' and resid 82 through 91 removed outlier: 3.893A pdb=" N HIS M 86 " --> pdb=" O ASP M 82 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N GLU M 87 " --> pdb=" O TRP M 83 " (cutoff:3.500A) removed outlier: 3.978A pdb=" N ARG M 91 " --> pdb=" O GLU M 87 " (cutoff:3.500A) Processing helix chain 'M' and resid 93 through 104 removed outlier: 3.611A pdb=" N ARG M 99 " --> pdb=" O SER M 95 " (cutoff:3.500A) removed outlier: 3.797A pdb=" N CYS M 104 " --> pdb=" O LEU M 100 " (cutoff:3.500A) Processing helix chain 'M' and resid 136 through 143 Processing helix chain 'M' and resid 172 through 188 Processing helix chain 'M' and resid 206 through 210 removed outlier: 3.603A pdb=" N MET M 210 " --> pdb=" O ILE M 207 " (cutoff:3.500A) Processing helix chain 'M' and resid 213 through 222 Processing helix chain 'M' and resid 238 through 242 removed outlier: 3.965A pdb=" N ALA M 241 " --> pdb=" O VAL M 238 " (cutoff:3.500A) removed outlier: 3.940A pdb=" N LYS M 242 " --> pdb=" O PRO M 239 " (cutoff:3.500A) No H-bonds generated for 'chain 'M' and resid 238 through 242' Processing helix chain 'M' and resid 256 through 264 Processing helix chain 'M' and resid 265 through 270 Processing helix chain 'M' and resid 270 through 282 removed outlier: 4.363A pdb=" N GLU M 279 " --> pdb=" O GLN M 275 " (cutoff:3.500A) removed outlier: 4.478A pdb=" N VAL M 280 " --> pdb=" O VAL M 276 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N LEU M 281 " --> pdb=" O HIS M 277 " (cutoff:3.500A) removed outlier: 4.058A pdb=" N ASP M 282 " --> pdb=" O ASP M 278 " (cutoff:3.500A) Processing helix chain 'M' and resid 301 through 307 removed outlier: 3.577A pdb=" N TYR M 305 " --> pdb=" O PHE M 301 " (cutoff:3.500A) Processing helix chain 'N' and resid 16 through 35 removed outlier: 3.655A pdb=" N PHE N 20 " --> pdb=" O GLU N 16 " (cutoff:3.500A) Proline residue: N 28 - end of helix removed outlier: 3.526A pdb=" N ACSS N 31 " --> pdb=" O GLY N 27 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N ALA N 35 " --> pdb=" O ACSS N 31 " (cutoff:3.500A) Processing helix chain 'N' and resid 82 through 91 removed outlier: 3.893A pdb=" N HIS N 86 " --> pdb=" O ASP N 82 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N GLU N 87 " --> pdb=" O TRP N 83 " (cutoff:3.500A) removed outlier: 3.979A pdb=" N ARG N 91 " --> pdb=" O GLU N 87 " (cutoff:3.500A) Processing helix chain 'N' and resid 93 through 104 removed outlier: 3.611A pdb=" N ARG N 99 " --> pdb=" O SER N 95 " (cutoff:3.500A) removed outlier: 3.797A pdb=" N CYS N 104 " --> pdb=" O LEU N 100 " (cutoff:3.500A) Processing helix chain 'N' and resid 136 through 143 Processing helix chain 'N' and resid 172 through 188 Processing helix chain 'N' and resid 206 through 210 removed outlier: 3.602A pdb=" N MET N 210 " --> pdb=" O ILE N 207 " (cutoff:3.500A) Processing helix chain 'N' and resid 213 through 222 Processing helix chain 'N' and resid 238 through 242 removed outlier: 3.959A pdb=" N ALA N 241 " --> pdb=" O VAL N 238 " (cutoff:3.500A) removed outlier: 3.948A pdb=" N LYS N 242 " --> pdb=" O PRO N 239 " (cutoff:3.500A) No H-bonds generated for 'chain 'N' and resid 238 through 242' Processing helix chain 'N' and resid 256 through 264 Processing helix chain 'N' and resid 265 through 270 Processing helix chain 'N' and resid 270 through 282 removed outlier: 4.363A pdb=" N GLU N 279 " --> pdb=" O GLN N 275 " (cutoff:3.500A) removed outlier: 4.479A pdb=" N VAL N 280 " --> pdb=" O VAL N 276 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N LEU N 281 " --> pdb=" O HIS N 277 " (cutoff:3.500A) removed outlier: 4.057A pdb=" N ASP N 282 " --> pdb=" O ASP N 278 " (cutoff:3.500A) Processing helix chain 'N' and resid 301 through 307 removed outlier: 3.577A pdb=" N TYR N 305 " --> pdb=" O PHE N 301 " (cutoff:3.500A) Processing helix chain 'O' and resid 16 through 35 removed outlier: 3.655A pdb=" N PHE O 20 " --> pdb=" O GLU O 16 " (cutoff:3.500A) Proline residue: O 28 - end of helix removed outlier: 3.526A pdb=" N ACSS O 31 " --> pdb=" O GLY O 27 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N ALA O 35 " --> pdb=" O ACSS O 31 " (cutoff:3.500A) Processing helix chain 'O' and resid 82 through 91 removed outlier: 3.893A pdb=" N HIS O 86 " --> pdb=" O ASP O 82 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N GLU O 87 " --> pdb=" O TRP O 83 " (cutoff:3.500A) removed outlier: 3.979A pdb=" N ARG O 91 " --> pdb=" O GLU O 87 " (cutoff:3.500A) Processing helix chain 'O' and resid 93 through 104 removed outlier: 3.610A pdb=" N ARG O 99 " --> pdb=" O SER O 95 " (cutoff:3.500A) removed outlier: 3.797A pdb=" N CYS O 104 " --> pdb=" O LEU O 100 " (cutoff:3.500A) Processing helix chain 'O' and resid 136 through 143 Processing helix chain 'O' and resid 172 through 188 Processing helix chain 'O' and resid 206 through 210 removed outlier: 3.602A pdb=" N MET O 210 " --> pdb=" O ILE O 207 " (cutoff:3.500A) Processing helix chain 'O' and resid 213 through 222 Processing helix chain 'O' and resid 256 through 264 Processing helix chain 'O' and resid 265 through 270 Processing helix chain 'O' and resid 270 through 282 removed outlier: 4.363A pdb=" N GLU O 279 " --> pdb=" O GLN O 275 " (cutoff:3.500A) removed outlier: 4.479A pdb=" N VAL O 280 " --> pdb=" O VAL O 276 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N LEU O 281 " --> pdb=" O HIS O 277 " (cutoff:3.500A) removed outlier: 4.058A pdb=" N ASP O 282 " --> pdb=" O ASP O 278 " (cutoff:3.500A) Processing helix chain 'O' and resid 301 through 307 removed outlier: 3.577A pdb=" N TYR O 305 " --> pdb=" O PHE O 301 " (cutoff:3.500A) Processing helix chain 'P' and resid 16 through 35 removed outlier: 3.656A pdb=" N PHE P 20 " --> pdb=" O GLU P 16 " (cutoff:3.500A) Proline residue: P 28 - end of helix removed outlier: 3.526A pdb=" N ACSS P 31 " --> pdb=" O GLY P 27 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N ALA P 35 " --> pdb=" O ACSS P 31 " (cutoff:3.500A) Processing helix chain 'P' and resid 82 through 91 removed outlier: 3.892A pdb=" N HIS P 86 " --> pdb=" O ASP P 82 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N GLU P 87 " --> pdb=" O TRP P 83 " (cutoff:3.500A) removed outlier: 3.978A pdb=" N ARG P 91 " --> pdb=" O GLU P 87 " (cutoff:3.500A) Processing helix chain 'P' and resid 93 through 104 removed outlier: 3.610A pdb=" N ARG P 99 " --> pdb=" O SER P 95 " (cutoff:3.500A) removed outlier: 3.797A pdb=" N CYS P 104 " --> pdb=" O LEU P 100 " (cutoff:3.500A) Processing helix chain 'P' and resid 136 through 143 Processing helix chain 'P' and resid 172 through 188 Processing helix chain 'P' and resid 206 through 210 removed outlier: 3.602A pdb=" N MET P 210 " --> pdb=" O ILE P 207 " (cutoff:3.500A) Processing helix chain 'P' and resid 213 through 222 Processing helix chain 'P' and resid 256 through 264 Processing helix chain 'P' and resid 265 through 270 Processing helix chain 'P' and resid 270 through 282 removed outlier: 4.364A pdb=" N GLU P 279 " --> pdb=" O GLN P 275 " (cutoff:3.500A) removed outlier: 4.479A pdb=" N VAL P 280 " --> pdb=" O VAL P 276 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N LEU P 281 " --> pdb=" O HIS P 277 " (cutoff:3.500A) removed outlier: 4.058A pdb=" N ASP P 282 " --> pdb=" O ASP P 278 " (cutoff:3.500A) Processing helix chain 'P' and resid 301 through 307 removed outlier: 3.577A pdb=" N TYR P 305 " --> pdb=" O PHE P 301 " (cutoff:3.500A) Processing helix chain 'Q' and resid 16 through 35 removed outlier: 3.655A pdb=" N PHE Q 20 " --> pdb=" O GLU Q 16 " (cutoff:3.500A) Proline residue: Q 28 - end of helix removed outlier: 3.526A pdb=" N ACSS Q 31 " --> pdb=" O GLY Q 27 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N ALA Q 35 " --> pdb=" O ACSS Q 31 " (cutoff:3.500A) Processing helix chain 'Q' and resid 82 through 91 removed outlier: 3.893A pdb=" N HIS Q 86 " --> pdb=" O ASP Q 82 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N GLU Q 87 " --> pdb=" O TRP Q 83 " (cutoff:3.500A) removed outlier: 3.979A pdb=" N ARG Q 91 " --> pdb=" O GLU Q 87 " (cutoff:3.500A) Processing helix chain 'Q' and resid 93 through 104 removed outlier: 3.611A pdb=" N ARG Q 99 " --> pdb=" O SER Q 95 " (cutoff:3.500A) removed outlier: 3.797A pdb=" N CYS Q 104 " --> pdb=" O LEU Q 100 " (cutoff:3.500A) Processing helix chain 'Q' and resid 136 through 143 Processing helix chain 'Q' and resid 172 through 188 Processing helix chain 'Q' and resid 206 through 210 removed outlier: 3.602A pdb=" N MET Q 210 " --> pdb=" O ILE Q 207 " (cutoff:3.500A) Processing helix chain 'Q' and resid 213 through 222 Processing helix chain 'Q' and resid 256 through 264 Processing helix chain 'Q' and resid 265 through 270 Processing helix chain 'Q' and resid 270 through 282 removed outlier: 4.363A pdb=" N GLU Q 279 " --> pdb=" O GLN Q 275 " (cutoff:3.500A) removed outlier: 4.479A pdb=" N VAL Q 280 " --> pdb=" O VAL Q 276 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N LEU Q 281 " --> pdb=" O HIS Q 277 " (cutoff:3.500A) removed outlier: 4.057A pdb=" N ASP Q 282 " --> pdb=" O ASP Q 278 " (cutoff:3.500A) Processing helix chain 'Q' and resid 301 through 307 removed outlier: 3.577A pdb=" N TYR Q 305 " --> pdb=" O PHE Q 301 " (cutoff:3.500A) Processing helix chain 'R' and resid 16 through 35 removed outlier: 3.655A pdb=" N PHE R 20 " --> pdb=" O GLU R 16 " (cutoff:3.500A) Proline residue: R 28 - end of helix removed outlier: 3.526A pdb=" N ACSS R 31 " --> pdb=" O GLY R 27 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N ALA R 35 " --> pdb=" O ACSS R 31 " (cutoff:3.500A) Processing helix chain 'R' and resid 82 through 91 removed outlier: 3.893A pdb=" N HIS R 86 " --> pdb=" O ASP R 82 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N GLU R 87 " --> pdb=" O TRP R 83 " (cutoff:3.500A) removed outlier: 3.979A pdb=" N ARG R 91 " --> pdb=" O GLU R 87 " (cutoff:3.500A) Processing helix chain 'R' and resid 93 through 104 removed outlier: 3.610A pdb=" N ARG R 99 " --> pdb=" O SER R 95 " (cutoff:3.500A) removed outlier: 3.797A pdb=" N CYS R 104 " --> pdb=" O LEU R 100 " (cutoff:3.500A) Processing helix chain 'R' and resid 136 through 143 Processing helix chain 'R' and resid 172 through 188 Processing helix chain 'R' and resid 206 through 210 removed outlier: 3.602A pdb=" N MET R 210 " --> pdb=" O ILE R 207 " (cutoff:3.500A) Processing helix chain 'R' and resid 213 through 222 Processing helix chain 'R' and resid 238 through 242 removed outlier: 3.958A pdb=" N ALA R 241 " --> pdb=" O VAL R 238 " (cutoff:3.500A) removed outlier: 3.938A pdb=" N LYS R 242 " --> pdb=" O PRO R 239 " (cutoff:3.500A) No H-bonds generated for 'chain 'R' and resid 238 through 242' Processing helix chain 'R' and resid 256 through 264 Processing helix chain 'R' and resid 265 through 270 Processing helix chain 'R' and resid 270 through 282 removed outlier: 4.363A pdb=" N GLU R 279 " --> pdb=" O GLN R 275 " (cutoff:3.500A) removed outlier: 4.479A pdb=" N VAL R 280 " --> pdb=" O VAL R 276 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N LEU R 281 " --> pdb=" O HIS R 277 " (cutoff:3.500A) removed outlier: 4.058A pdb=" N ASP R 282 " --> pdb=" O ASP R 278 " (cutoff:3.500A) Processing helix chain 'R' and resid 301 through 307 removed outlier: 3.577A pdb=" N TYR R 305 " --> pdb=" O PHE R 301 " (cutoff:3.500A) Processing helix chain 'S' and resid 16 through 35 removed outlier: 3.656A pdb=" N PHE S 20 " --> pdb=" O GLU S 16 " (cutoff:3.500A) Proline residue: S 28 - end of helix removed outlier: 3.526A pdb=" N ACSS S 31 " --> pdb=" O GLY S 27 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N ALA S 35 " --> pdb=" O ACSS S 31 " (cutoff:3.500A) Processing helix chain 'S' and resid 82 through 91 removed outlier: 3.892A pdb=" N HIS S 86 " --> pdb=" O ASP S 82 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N GLU S 87 " --> pdb=" O TRP S 83 " (cutoff:3.500A) removed outlier: 3.978A pdb=" N ARG S 91 " --> pdb=" O GLU S 87 " (cutoff:3.500A) Processing helix chain 'S' and resid 93 through 104 removed outlier: 3.610A pdb=" N ARG S 99 " --> pdb=" O SER S 95 " (cutoff:3.500A) removed outlier: 3.797A pdb=" N CYS S 104 " --> pdb=" O LEU S 100 " (cutoff:3.500A) Processing helix chain 'S' and resid 136 through 143 Processing helix chain 'S' and resid 172 through 188 Processing helix chain 'S' and resid 206 through 210 removed outlier: 3.603A pdb=" N MET S 210 " --> pdb=" O ILE S 207 " (cutoff:3.500A) Processing helix chain 'S' and resid 213 through 222 Processing helix chain 'S' and resid 256 through 264 Processing helix chain 'S' and resid 265 through 270 Processing helix chain 'S' and resid 270 through 282 removed outlier: 4.364A pdb=" N GLU S 279 " --> pdb=" O GLN S 275 " (cutoff:3.500A) removed outlier: 4.479A pdb=" N VAL S 280 " --> pdb=" O VAL S 276 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N LEU S 281 " --> pdb=" O HIS S 277 " (cutoff:3.500A) removed outlier: 4.057A pdb=" N ASP S 282 " --> pdb=" O ASP S 278 " (cutoff:3.500A) Processing helix chain 'S' and resid 301 through 307 removed outlier: 3.577A pdb=" N TYR S 305 " --> pdb=" O PHE S 301 " (cutoff:3.500A) Processing helix chain 'T' and resid 16 through 35 removed outlier: 3.655A pdb=" N PHE T 20 " --> pdb=" O GLU T 16 " (cutoff:3.500A) Proline residue: T 28 - end of helix removed outlier: 3.527A pdb=" N ACSS T 31 " --> pdb=" O GLY T 27 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N ALA T 35 " --> pdb=" O ACSS T 31 " (cutoff:3.500A) Processing helix chain 'T' and resid 82 through 91 removed outlier: 3.893A pdb=" N HIS T 86 " --> pdb=" O ASP T 82 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N GLU T 87 " --> pdb=" O TRP T 83 " (cutoff:3.500A) removed outlier: 3.978A pdb=" N ARG T 91 " --> pdb=" O GLU T 87 " (cutoff:3.500A) Processing helix chain 'T' and resid 93 through 104 removed outlier: 3.611A pdb=" N ARG T 99 " --> pdb=" O SER T 95 " (cutoff:3.500A) removed outlier: 3.797A pdb=" N CYS T 104 " --> pdb=" O LEU T 100 " (cutoff:3.500A) Processing helix chain 'T' and resid 136 through 143 Processing helix chain 'T' and resid 172 through 188 Processing helix chain 'T' and resid 206 through 210 removed outlier: 3.602A pdb=" N MET T 210 " --> pdb=" O ILE T 207 " (cutoff:3.500A) Processing helix chain 'T' and resid 213 through 222 Processing helix chain 'T' and resid 256 through 264 Processing helix chain 'T' and resid 265 through 270 Processing helix chain 'T' and resid 270 through 282 removed outlier: 4.363A pdb=" N GLU T 279 " --> pdb=" O GLN T 275 " (cutoff:3.500A) removed outlier: 4.478A pdb=" N VAL T 280 " --> pdb=" O VAL T 276 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N LEU T 281 " --> pdb=" O HIS T 277 " (cutoff:3.500A) removed outlier: 4.058A pdb=" N ASP T 282 " --> pdb=" O ASP T 278 " (cutoff:3.500A) Processing helix chain 'T' and resid 301 through 307 removed outlier: 3.577A pdb=" N TYR T 305 " --> pdb=" O PHE T 301 " (cutoff:3.500A) Processing helix chain 'U' and resid 16 through 35 removed outlier: 3.656A pdb=" N PHE U 20 " --> pdb=" O GLU U 16 " (cutoff:3.500A) Proline residue: U 28 - end of helix removed outlier: 3.526A pdb=" N ACSS U 31 " --> pdb=" O GLY U 27 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N ALA U 35 " --> pdb=" O ACSS U 31 " (cutoff:3.500A) Processing helix chain 'U' and resid 82 through 91 removed outlier: 3.892A pdb=" N HIS U 86 " --> pdb=" O ASP U 82 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N GLU U 87 " --> pdb=" O TRP U 83 " (cutoff:3.500A) removed outlier: 3.978A pdb=" N ARG U 91 " --> pdb=" O GLU U 87 " (cutoff:3.500A) Processing helix chain 'U' and resid 93 through 104 removed outlier: 3.610A pdb=" N ARG U 99 " --> pdb=" O SER U 95 " (cutoff:3.500A) removed outlier: 3.797A pdb=" N CYS U 104 " --> pdb=" O LEU U 100 " (cutoff:3.500A) Processing helix chain 'U' and resid 136 through 143 Processing helix chain 'U' and resid 172 through 188 Processing helix chain 'U' and resid 206 through 210 removed outlier: 3.603A pdb=" N MET U 210 " --> pdb=" O ILE U 207 " (cutoff:3.500A) Processing helix chain 'U' and resid 213 through 222 Processing helix chain 'U' and resid 256 through 264 Processing helix chain 'U' and resid 265 through 270 Processing helix chain 'U' and resid 270 through 282 removed outlier: 4.364A pdb=" N GLU U 279 " --> pdb=" O GLN U 275 " (cutoff:3.500A) removed outlier: 4.479A pdb=" N VAL U 280 " --> pdb=" O VAL U 276 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N LEU U 281 " --> pdb=" O HIS U 277 " (cutoff:3.500A) removed outlier: 4.058A pdb=" N ASP U 282 " --> pdb=" O ASP U 278 " (cutoff:3.500A) Processing helix chain 'U' and resid 301 through 307 removed outlier: 3.577A pdb=" N TYR U 305 " --> pdb=" O PHE U 301 " (cutoff:3.500A) Processing helix chain 'V' and resid 16 through 35 removed outlier: 3.655A pdb=" N PHE V 20 " --> pdb=" O GLU V 16 " (cutoff:3.500A) Proline residue: V 28 - end of helix removed outlier: 3.527A pdb=" N ACSS V 31 " --> pdb=" O GLY V 27 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N ALA V 35 " --> pdb=" O ACSS V 31 " (cutoff:3.500A) Processing helix chain 'V' and resid 82 through 91 removed outlier: 3.893A pdb=" N HIS V 86 " --> pdb=" O ASP V 82 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N GLU V 87 " --> pdb=" O TRP V 83 " (cutoff:3.500A) removed outlier: 3.979A pdb=" N ARG V 91 " --> pdb=" O GLU V 87 " (cutoff:3.500A) Processing helix chain 'V' and resid 93 through 104 removed outlier: 3.611A pdb=" N ARG V 99 " --> pdb=" O SER V 95 " (cutoff:3.500A) removed outlier: 3.797A pdb=" N CYS V 104 " --> pdb=" O LEU V 100 " (cutoff:3.500A) Processing helix chain 'V' and resid 136 through 143 Processing helix chain 'V' and resid 172 through 188 Processing helix chain 'V' and resid 206 through 210 removed outlier: 3.602A pdb=" N MET V 210 " --> pdb=" O ILE V 207 " (cutoff:3.500A) Processing helix chain 'V' and resid 213 through 222 Processing helix chain 'V' and resid 238 through 242 removed outlier: 3.958A pdb=" N ALA V 241 " --> pdb=" O VAL V 238 " (cutoff:3.500A) removed outlier: 3.936A pdb=" N LYS V 242 " --> pdb=" O PRO V 239 " (cutoff:3.500A) No H-bonds generated for 'chain 'V' and resid 238 through 242' Processing helix chain 'V' and resid 256 through 264 Processing helix chain 'V' and resid 265 through 270 Processing helix chain 'V' and resid 270 through 282 removed outlier: 4.363A pdb=" N GLU V 279 " --> pdb=" O GLN V 275 " (cutoff:3.500A) removed outlier: 4.478A pdb=" N VAL V 280 " --> pdb=" O VAL V 276 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N LEU V 281 " --> pdb=" O HIS V 277 " (cutoff:3.500A) removed outlier: 4.058A pdb=" N ASP V 282 " --> pdb=" O ASP V 278 " (cutoff:3.500A) Processing helix chain 'V' and resid 301 through 307 removed outlier: 3.577A pdb=" N TYR V 305 " --> pdb=" O PHE V 301 " (cutoff:3.500A) Processing helix chain 'W' and resid 16 through 35 removed outlier: 3.655A pdb=" N PHE W 20 " --> pdb=" O GLU W 16 " (cutoff:3.500A) Proline residue: W 28 - end of helix removed outlier: 3.526A pdb=" N ACSS W 31 " --> pdb=" O GLY W 27 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N ALA W 35 " --> pdb=" O ACSS W 31 " (cutoff:3.500A) Processing helix chain 'W' and resid 82 through 91 removed outlier: 3.893A pdb=" N HIS W 86 " --> pdb=" O ASP W 82 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N GLU W 87 " --> pdb=" O TRP W 83 " (cutoff:3.500A) removed outlier: 3.979A pdb=" N ARG W 91 " --> pdb=" O GLU W 87 " (cutoff:3.500A) Processing helix chain 'W' and resid 93 through 104 removed outlier: 3.611A pdb=" N ARG W 99 " --> pdb=" O SER W 95 " (cutoff:3.500A) removed outlier: 3.797A pdb=" N CYS W 104 " --> pdb=" O LEU W 100 " (cutoff:3.500A) Processing helix chain 'W' and resid 136 through 143 Processing helix chain 'W' and resid 172 through 188 Processing helix chain 'W' and resid 206 through 210 removed outlier: 3.602A pdb=" N MET W 210 " --> pdb=" O ILE W 207 " (cutoff:3.500A) Processing helix chain 'W' and resid 213 through 222 Processing helix chain 'W' and resid 238 through 242 removed outlier: 3.955A pdb=" N ALA W 241 " --> pdb=" O VAL W 238 " (cutoff:3.500A) removed outlier: 3.935A pdb=" N LYS W 242 " --> pdb=" O PRO W 239 " (cutoff:3.500A) No H-bonds generated for 'chain 'W' and resid 238 through 242' Processing helix chain 'W' and resid 256 through 264 Processing helix chain 'W' and resid 265 through 270 Processing helix chain 'W' and resid 270 through 282 removed outlier: 4.363A pdb=" N GLU W 279 " --> pdb=" O GLN W 275 " (cutoff:3.500A) removed outlier: 4.479A pdb=" N VAL W 280 " --> pdb=" O VAL W 276 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N LEU W 281 " --> pdb=" O HIS W 277 " (cutoff:3.500A) removed outlier: 4.057A pdb=" N ASP W 282 " --> pdb=" O ASP W 278 " (cutoff:3.500A) Processing helix chain 'W' and resid 301 through 307 removed outlier: 3.577A pdb=" N TYR W 305 " --> pdb=" O PHE W 301 " (cutoff:3.500A) Processing helix chain 'X' and resid 16 through 35 removed outlier: 3.655A pdb=" N PHE X 20 " --> pdb=" O GLU X 16 " (cutoff:3.500A) Proline residue: X 28 - end of helix removed outlier: 3.526A pdb=" N ACSS X 31 " --> pdb=" O GLY X 27 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N ALA X 35 " --> pdb=" O ACSS X 31 " (cutoff:3.500A) Processing helix chain 'X' and resid 82 through 91 removed outlier: 3.893A pdb=" N HIS X 86 " --> pdb=" O ASP X 82 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N GLU X 87 " --> pdb=" O TRP X 83 " (cutoff:3.500A) removed outlier: 3.979A pdb=" N ARG X 91 " --> pdb=" O GLU X 87 " (cutoff:3.500A) Processing helix chain 'X' and resid 93 through 104 removed outlier: 3.611A pdb=" N ARG X 99 " --> pdb=" O SER X 95 " (cutoff:3.500A) removed outlier: 3.797A pdb=" N CYS X 104 " --> pdb=" O LEU X 100 " (cutoff:3.500A) Processing helix chain 'X' and resid 136 through 143 Processing helix chain 'X' and resid 172 through 188 Processing helix chain 'X' and resid 206 through 210 removed outlier: 3.602A pdb=" N MET X 210 " --> pdb=" O ILE X 207 " (cutoff:3.500A) Processing helix chain 'X' and resid 213 through 222 Processing helix chain 'X' and resid 256 through 264 Processing helix chain 'X' and resid 265 through 270 Processing helix chain 'X' and resid 270 through 282 removed outlier: 4.363A pdb=" N GLU X 279 " --> pdb=" O GLN X 275 " (cutoff:3.500A) removed outlier: 4.479A pdb=" N VAL X 280 " --> pdb=" O VAL X 276 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N LEU X 281 " --> pdb=" O HIS X 277 " (cutoff:3.500A) removed outlier: 4.058A pdb=" N ASP X 282 " --> pdb=" O ASP X 278 " (cutoff:3.500A) Processing helix chain 'X' and resid 301 through 307 removed outlier: 3.577A pdb=" N TYR X 305 " --> pdb=" O PHE X 301 " (cutoff:3.500A) Processing sheet with id=AA1, first strand: chain 'A' and resid 5 through 14 removed outlier: 12.433A pdb=" N THR A 71 " --> pdb=" O GLY A 50 " (cutoff:3.500A) removed outlier: 8.842A pdb=" N GLY A 50 " --> pdb=" O THR A 71 " (cutoff:3.500A) removed outlier: 5.224A pdb=" N ARG A 73 " --> pdb=" O GLN A 48 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N GLY A 42 " --> pdb=" O PHE A 79 " (cutoff:3.500A) removed outlier: 6.505A pdb=" N PHE A 43 " --> pdb=" O GLU A 298 " (cutoff:3.500A) removed outlier: 4.784A pdb=" N GLU A 298 " --> pdb=" O PHE A 43 " (cutoff:3.500A) removed outlier: 7.010A pdb=" N ASN A 45 " --> pdb=" O MET A 296 " (cutoff:3.500A) removed outlier: 6.651A pdb=" N ILE A 292 " --> pdb=" O ILE A 49 " (cutoff:3.500A) removed outlier: 5.015A pdb=" N ILE A 51 " --> pdb=" O ILE A 290 " (cutoff:3.500A) removed outlier: 7.797A pdb=" N ILE A 290 " --> pdb=" O ILE A 51 " (cutoff:3.500A) removed outlier: 6.654A pdb=" N SER A 167 " --> pdb=" O VAL A 285 " (cutoff:3.500A) removed outlier: 4.673A pdb=" N GLY A 287 " --> pdb=" O GLU A 165 " (cutoff:3.500A) removed outlier: 8.271A pdb=" N GLU A 165 " --> pdb=" O GLY A 287 " (cutoff:3.500A) removed outlier: 6.039A pdb=" N TYR A 289 " --> pdb=" O PHE A 163 " (cutoff:3.500A) removed outlier: 6.081A pdb=" N PHE A 163 " --> pdb=" O TYR A 289 " (cutoff:3.500A) removed outlier: 6.127A pdb=" N ARG A 291 " --> pdb=" O VAL A 161 " (cutoff:3.500A) removed outlier: 6.225A pdb=" N VAL A 161 " --> pdb=" O ARG A 291 " (cutoff:3.500A) removed outlier: 5.321A pdb=" N GLN A 247 " --> pdb=" O GLU A 201 " (cutoff:3.500A) removed outlier: 4.067A pdb=" N GLY A 195 " --> pdb=" O GLU A 253 " (cutoff:3.500A) removed outlier: 6.835A pdb=" N ALA A 196 " --> pdb=" O ALA A 122 " (cutoff:3.500A) removed outlier: 4.671A pdb=" N ALA A 122 " --> pdb=" O ALA A 196 " (cutoff:3.500A) removed outlier: 6.554A pdb=" N VAL A 198 " --> pdb=" O ILE A 120 " (cutoff:3.500A) removed outlier: 6.718A pdb=" N ILE A 116 " --> pdb=" O ILE A 202 " (cutoff:3.500A) removed outlier: 5.359A pdb=" N VAL A 204 " --> pdb=" O GLU A 114 " (cutoff:3.500A) removed outlier: 7.655A pdb=" N GLU A 114 " --> pdb=" O VAL A 204 " (cutoff:3.500A) removed outlier: 6.542A pdb=" N GLU A 12 " --> pdb=" O ILE A 109 " (cutoff:3.500A) removed outlier: 5.334A pdb=" N GLY A 111 " --> pdb=" O MET A 10 " (cutoff:3.500A) removed outlier: 8.501A pdb=" N MET A 10 " --> pdb=" O GLY A 111 " (cutoff:3.500A) removed outlier: 6.052A pdb=" N TRP A 113 " --> pdb=" O ILE A 8 " (cutoff:3.500A) removed outlier: 6.214A pdb=" N ILE A 8 " --> pdb=" O TRP A 113 " (cutoff:3.500A) removed outlier: 7.038A pdb=" N VAL A 6 " --> pdb=" O PRO A 115 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'B' and resid 5 through 14 removed outlier: 12.433A pdb=" N THR B 71 " --> pdb=" O GLY B 50 " (cutoff:3.500A) removed outlier: 8.841A pdb=" N GLY B 50 " --> pdb=" O THR B 71 " (cutoff:3.500A) removed outlier: 5.224A pdb=" N ARG B 73 " --> pdb=" O GLN B 48 " (cutoff:3.500A) removed outlier: 3.622A pdb=" N GLY B 42 " --> pdb=" O PHE B 79 " (cutoff:3.500A) removed outlier: 6.505A pdb=" N PHE B 43 " --> pdb=" O GLU B 298 " (cutoff:3.500A) removed outlier: 4.784A pdb=" N GLU B 298 " --> pdb=" O PHE B 43 " (cutoff:3.500A) removed outlier: 7.010A pdb=" N ASN B 45 " --> pdb=" O MET B 296 " (cutoff:3.500A) removed outlier: 6.651A pdb=" N ILE B 292 " --> pdb=" O ILE B 49 " (cutoff:3.500A) removed outlier: 5.015A pdb=" N ILE B 51 " --> pdb=" O ILE B 290 " (cutoff:3.500A) removed outlier: 7.797A pdb=" N ILE B 290 " --> pdb=" O ILE B 51 " (cutoff:3.500A) removed outlier: 6.654A pdb=" N SER B 167 " --> pdb=" O VAL B 285 " (cutoff:3.500A) removed outlier: 4.673A pdb=" N GLY B 287 " --> pdb=" O GLU B 165 " (cutoff:3.500A) removed outlier: 8.271A pdb=" N GLU B 165 " --> pdb=" O GLY B 287 " (cutoff:3.500A) removed outlier: 6.040A pdb=" N TYR B 289 " --> pdb=" O PHE B 163 " (cutoff:3.500A) removed outlier: 6.081A pdb=" N PHE B 163 " --> pdb=" O TYR B 289 " (cutoff:3.500A) removed outlier: 6.127A pdb=" N ARG B 291 " --> pdb=" O VAL B 161 " (cutoff:3.500A) removed outlier: 6.225A pdb=" N VAL B 161 " --> pdb=" O ARG B 291 " (cutoff:3.500A) removed outlier: 5.322A pdb=" N GLN B 247 " --> pdb=" O GLU B 201 " (cutoff:3.500A) removed outlier: 4.067A pdb=" N GLY B 195 " --> pdb=" O GLU B 253 " (cutoff:3.500A) removed outlier: 6.835A pdb=" N ALA B 196 " --> pdb=" O ALA B 122 " (cutoff:3.500A) removed outlier: 4.671A pdb=" N ALA B 122 " --> pdb=" O ALA B 196 " (cutoff:3.500A) removed outlier: 6.554A pdb=" N VAL B 198 " --> pdb=" O ILE B 120 " (cutoff:3.500A) removed outlier: 6.718A pdb=" N ILE B 116 " --> pdb=" O ILE B 202 " (cutoff:3.500A) removed outlier: 5.359A pdb=" N VAL B 204 " --> pdb=" O GLU B 114 " (cutoff:3.500A) removed outlier: 7.655A pdb=" N GLU B 114 " --> pdb=" O VAL B 204 " (cutoff:3.500A) removed outlier: 6.542A pdb=" N GLU B 12 " --> pdb=" O ILE B 109 " (cutoff:3.500A) removed outlier: 5.333A pdb=" N GLY B 111 " --> pdb=" O MET B 10 " (cutoff:3.500A) removed outlier: 8.501A pdb=" N MET B 10 " --> pdb=" O GLY B 111 " (cutoff:3.500A) removed outlier: 6.052A pdb=" N TRP B 113 " --> pdb=" O ILE B 8 " (cutoff:3.500A) removed outlier: 6.214A pdb=" N ILE B 8 " --> pdb=" O TRP B 113 " (cutoff:3.500A) removed outlier: 7.038A pdb=" N VAL B 6 " --> pdb=" O PRO B 115 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'C' and resid 5 through 14 removed outlier: 12.433A pdb=" N THR C 71 " --> pdb=" O GLY C 50 " (cutoff:3.500A) removed outlier: 8.842A pdb=" N GLY C 50 " --> pdb=" O THR C 71 " (cutoff:3.500A) removed outlier: 5.224A pdb=" N ARG C 73 " --> pdb=" O GLN C 48 " (cutoff:3.500A) removed outlier: 3.622A pdb=" N GLY C 42 " --> pdb=" O PHE C 79 " (cutoff:3.500A) removed outlier: 6.505A pdb=" N PHE C 43 " --> pdb=" O GLU C 298 " (cutoff:3.500A) removed outlier: 4.784A pdb=" N GLU C 298 " --> pdb=" O PHE C 43 " (cutoff:3.500A) removed outlier: 7.010A pdb=" N ASN C 45 " --> pdb=" O MET C 296 " (cutoff:3.500A) removed outlier: 6.651A pdb=" N ILE C 292 " --> pdb=" O ILE C 49 " (cutoff:3.500A) removed outlier: 5.015A pdb=" N ILE C 51 " --> pdb=" O ILE C 290 " (cutoff:3.500A) removed outlier: 7.797A pdb=" N ILE C 290 " --> pdb=" O ILE C 51 " (cutoff:3.500A) removed outlier: 6.654A pdb=" N SER C 167 " --> pdb=" O VAL C 285 " (cutoff:3.500A) removed outlier: 4.673A pdb=" N GLY C 287 " --> pdb=" O GLU C 165 " (cutoff:3.500A) removed outlier: 8.271A pdb=" N GLU C 165 " --> pdb=" O GLY C 287 " (cutoff:3.500A) removed outlier: 6.039A pdb=" N TYR C 289 " --> pdb=" O PHE C 163 " (cutoff:3.500A) removed outlier: 6.081A pdb=" N PHE C 163 " --> pdb=" O TYR C 289 " (cutoff:3.500A) removed outlier: 6.127A pdb=" N ARG C 291 " --> pdb=" O VAL C 161 " (cutoff:3.500A) removed outlier: 6.225A pdb=" N VAL C 161 " --> pdb=" O ARG C 291 " (cutoff:3.500A) removed outlier: 5.321A pdb=" N GLN C 247 " --> pdb=" O GLU C 201 " (cutoff:3.500A) removed outlier: 4.067A pdb=" N GLY C 195 " --> pdb=" O GLU C 253 " (cutoff:3.500A) removed outlier: 6.835A pdb=" N ALA C 196 " --> pdb=" O ALA C 122 " (cutoff:3.500A) removed outlier: 4.671A pdb=" N ALA C 122 " --> pdb=" O ALA C 196 " (cutoff:3.500A) removed outlier: 6.554A pdb=" N VAL C 198 " --> pdb=" O ILE C 120 " (cutoff:3.500A) removed outlier: 6.718A pdb=" N ILE C 116 " --> pdb=" O ILE C 202 " (cutoff:3.500A) removed outlier: 5.359A pdb=" N VAL C 204 " --> pdb=" O GLU C 114 " (cutoff:3.500A) removed outlier: 7.655A pdb=" N GLU C 114 " --> pdb=" O VAL C 204 " (cutoff:3.500A) removed outlier: 6.542A pdb=" N GLU C 12 " --> pdb=" O ILE C 109 " (cutoff:3.500A) removed outlier: 5.333A pdb=" N GLY C 111 " --> pdb=" O MET C 10 " (cutoff:3.500A) removed outlier: 8.501A pdb=" N MET C 10 " --> pdb=" O GLY C 111 " (cutoff:3.500A) removed outlier: 6.052A pdb=" N TRP C 113 " --> pdb=" O ILE C 8 " (cutoff:3.500A) removed outlier: 6.214A pdb=" N ILE C 8 " --> pdb=" O TRP C 113 " (cutoff:3.500A) removed outlier: 7.038A pdb=" N VAL C 6 " --> pdb=" O PRO C 115 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'D' and resid 5 through 14 removed outlier: 12.433A pdb=" N THR D 71 " --> pdb=" O GLY D 50 " (cutoff:3.500A) removed outlier: 8.842A pdb=" N GLY D 50 " --> pdb=" O THR D 71 " (cutoff:3.500A) removed outlier: 5.224A pdb=" N ARG D 73 " --> pdb=" O GLN D 48 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N GLY D 42 " --> pdb=" O PHE D 79 " (cutoff:3.500A) removed outlier: 6.506A pdb=" N PHE D 43 " --> pdb=" O GLU D 298 " (cutoff:3.500A) removed outlier: 4.785A pdb=" N GLU D 298 " --> pdb=" O PHE D 43 " (cutoff:3.500A) removed outlier: 7.010A pdb=" N ASN D 45 " --> pdb=" O MET D 296 " (cutoff:3.500A) removed outlier: 6.651A pdb=" N ILE D 292 " --> pdb=" O ILE D 49 " (cutoff:3.500A) removed outlier: 5.015A pdb=" N ILE D 51 " --> pdb=" O ILE D 290 " (cutoff:3.500A) removed outlier: 7.797A pdb=" N ILE D 290 " --> pdb=" O ILE D 51 " (cutoff:3.500A) removed outlier: 6.654A pdb=" N SER D 167 " --> pdb=" O VAL D 285 " (cutoff:3.500A) removed outlier: 4.672A pdb=" N GLY D 287 " --> pdb=" O GLU D 165 " (cutoff:3.500A) removed outlier: 8.271A pdb=" N GLU D 165 " --> pdb=" O GLY D 287 " (cutoff:3.500A) removed outlier: 6.040A pdb=" N TYR D 289 " --> pdb=" O PHE D 163 " (cutoff:3.500A) removed outlier: 6.081A pdb=" N PHE D 163 " --> pdb=" O TYR D 289 " (cutoff:3.500A) removed outlier: 6.127A pdb=" N ARG D 291 " --> pdb=" O VAL D 161 " (cutoff:3.500A) removed outlier: 6.226A pdb=" N VAL D 161 " --> pdb=" O ARG D 291 " (cutoff:3.500A) removed outlier: 5.340A pdb=" N GLN D 247 " --> pdb=" O GLU D 201 " (cutoff:3.500A) removed outlier: 4.067A pdb=" N GLY D 195 " --> pdb=" O GLU D 253 " (cutoff:3.500A) removed outlier: 6.835A pdb=" N ALA D 196 " --> pdb=" O ALA D 122 " (cutoff:3.500A) removed outlier: 4.671A pdb=" N ALA D 122 " --> pdb=" O ALA D 196 " (cutoff:3.500A) removed outlier: 6.553A pdb=" N VAL D 198 " --> pdb=" O ILE D 120 " (cutoff:3.500A) removed outlier: 6.718A pdb=" N ILE D 116 " --> pdb=" O ILE D 202 " (cutoff:3.500A) removed outlier: 5.359A pdb=" N VAL D 204 " --> pdb=" O GLU D 114 " (cutoff:3.500A) removed outlier: 7.655A pdb=" N GLU D 114 " --> pdb=" O VAL D 204 " (cutoff:3.500A) removed outlier: 6.542A pdb=" N GLU D 12 " --> pdb=" O ILE D 109 " (cutoff:3.500A) removed outlier: 5.334A pdb=" N GLY D 111 " --> pdb=" O MET D 10 " (cutoff:3.500A) removed outlier: 8.500A pdb=" N MET D 10 " --> pdb=" O GLY D 111 " (cutoff:3.500A) removed outlier: 6.052A pdb=" N TRP D 113 " --> pdb=" O ILE D 8 " (cutoff:3.500A) removed outlier: 6.215A pdb=" N ILE D 8 " --> pdb=" O TRP D 113 " (cutoff:3.500A) removed outlier: 7.039A pdb=" N VAL D 6 " --> pdb=" O PRO D 115 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'E' and resid 5 through 14 removed outlier: 12.433A pdb=" N THR E 71 " --> pdb=" O GLY E 50 " (cutoff:3.500A) removed outlier: 8.841A pdb=" N GLY E 50 " --> pdb=" O THR E 71 " (cutoff:3.500A) removed outlier: 5.223A pdb=" N ARG E 73 " --> pdb=" O GLN E 48 " (cutoff:3.500A) removed outlier: 3.622A pdb=" N GLY E 42 " --> pdb=" O PHE E 79 " (cutoff:3.500A) removed outlier: 6.506A pdb=" N PHE E 43 " --> pdb=" O GLU E 298 " (cutoff:3.500A) removed outlier: 4.785A pdb=" N GLU E 298 " --> pdb=" O PHE E 43 " (cutoff:3.500A) removed outlier: 7.011A pdb=" N ASN E 45 " --> pdb=" O MET E 296 " (cutoff:3.500A) removed outlier: 6.650A pdb=" N ILE E 292 " --> pdb=" O ILE E 49 " (cutoff:3.500A) removed outlier: 5.014A pdb=" N ILE E 51 " --> pdb=" O ILE E 290 " (cutoff:3.500A) removed outlier: 7.798A pdb=" N ILE E 290 " --> pdb=" O ILE E 51 " (cutoff:3.500A) removed outlier: 6.654A pdb=" N SER E 167 " --> pdb=" O VAL E 285 " (cutoff:3.500A) removed outlier: 4.671A pdb=" N GLY E 287 " --> pdb=" O GLU E 165 " (cutoff:3.500A) removed outlier: 8.271A pdb=" N GLU E 165 " --> pdb=" O GLY E 287 " (cutoff:3.500A) removed outlier: 6.040A pdb=" N TYR E 289 " --> pdb=" O PHE E 163 " (cutoff:3.500A) removed outlier: 6.081A pdb=" N PHE E 163 " --> pdb=" O TYR E 289 " (cutoff:3.500A) removed outlier: 6.127A pdb=" N ARG E 291 " --> pdb=" O VAL E 161 " (cutoff:3.500A) removed outlier: 6.226A pdb=" N VAL E 161 " --> pdb=" O ARG E 291 " (cutoff:3.500A) removed outlier: 5.333A pdb=" N GLN E 247 " --> pdb=" O GLU E 201 " (cutoff:3.500A) removed outlier: 4.067A pdb=" N GLY E 195 " --> pdb=" O GLU E 253 " (cutoff:3.500A) removed outlier: 6.835A pdb=" N ALA E 196 " --> pdb=" O ALA E 122 " (cutoff:3.500A) removed outlier: 4.671A pdb=" N ALA E 122 " --> pdb=" O ALA E 196 " (cutoff:3.500A) removed outlier: 6.554A pdb=" N VAL E 198 " --> pdb=" O ILE E 120 " (cutoff:3.500A) removed outlier: 6.718A pdb=" N ILE E 116 " --> pdb=" O ILE E 202 " (cutoff:3.500A) removed outlier: 5.359A pdb=" N VAL E 204 " --> pdb=" O GLU E 114 " (cutoff:3.500A) removed outlier: 7.655A pdb=" N GLU E 114 " --> pdb=" O VAL E 204 " (cutoff:3.500A) removed outlier: 6.541A pdb=" N GLU E 12 " --> pdb=" O ILE E 109 " (cutoff:3.500A) removed outlier: 5.334A pdb=" N GLY E 111 " --> pdb=" O MET E 10 " (cutoff:3.500A) removed outlier: 8.500A pdb=" N MET E 10 " --> pdb=" O GLY E 111 " (cutoff:3.500A) removed outlier: 6.052A pdb=" N TRP E 113 " --> pdb=" O ILE E 8 " (cutoff:3.500A) removed outlier: 6.215A pdb=" N ILE E 8 " --> pdb=" O TRP E 113 " (cutoff:3.500A) removed outlier: 7.039A pdb=" N VAL E 6 " --> pdb=" O PRO E 115 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'F' and resid 5 through 14 removed outlier: 12.433A pdb=" N THR F 71 " --> pdb=" O GLY F 50 " (cutoff:3.500A) removed outlier: 8.841A pdb=" N GLY F 50 " --> pdb=" O THR F 71 " (cutoff:3.500A) removed outlier: 5.224A pdb=" N ARG F 73 " --> pdb=" O GLN F 48 " (cutoff:3.500A) removed outlier: 3.622A pdb=" N GLY F 42 " --> pdb=" O PHE F 79 " (cutoff:3.500A) removed outlier: 6.507A pdb=" N PHE F 43 " --> pdb=" O GLU F 298 " (cutoff:3.500A) removed outlier: 4.785A pdb=" N GLU F 298 " --> pdb=" O PHE F 43 " (cutoff:3.500A) removed outlier: 7.010A pdb=" N ASN F 45 " --> pdb=" O MET F 296 " (cutoff:3.500A) removed outlier: 6.651A pdb=" N ILE F 292 " --> pdb=" O ILE F 49 " (cutoff:3.500A) removed outlier: 5.014A pdb=" N ILE F 51 " --> pdb=" O ILE F 290 " (cutoff:3.500A) removed outlier: 7.798A pdb=" N ILE F 290 " --> pdb=" O ILE F 51 " (cutoff:3.500A) removed outlier: 6.654A pdb=" N SER F 167 " --> pdb=" O VAL F 285 " (cutoff:3.500A) removed outlier: 4.672A pdb=" N GLY F 287 " --> pdb=" O GLU F 165 " (cutoff:3.500A) removed outlier: 8.271A pdb=" N GLU F 165 " --> pdb=" O GLY F 287 " (cutoff:3.500A) removed outlier: 6.040A pdb=" N TYR F 289 " --> pdb=" O PHE F 163 " (cutoff:3.500A) removed outlier: 6.081A pdb=" N PHE F 163 " --> pdb=" O TYR F 289 " (cutoff:3.500A) removed outlier: 6.128A pdb=" N ARG F 291 " --> pdb=" O VAL F 161 " (cutoff:3.500A) removed outlier: 6.226A pdb=" N VAL F 161 " --> pdb=" O ARG F 291 " (cutoff:3.500A) removed outlier: 5.332A pdb=" N GLN F 247 " --> pdb=" O GLU F 201 " (cutoff:3.500A) removed outlier: 4.066A pdb=" N GLY F 195 " --> pdb=" O GLU F 253 " (cutoff:3.500A) removed outlier: 6.835A pdb=" N ALA F 196 " --> pdb=" O ALA F 122 " (cutoff:3.500A) removed outlier: 4.671A pdb=" N ALA F 122 " --> pdb=" O ALA F 196 " (cutoff:3.500A) removed outlier: 6.554A pdb=" N VAL F 198 " --> pdb=" O ILE F 120 " (cutoff:3.500A) removed outlier: 6.718A pdb=" N ILE F 116 " --> pdb=" O ILE F 202 " (cutoff:3.500A) removed outlier: 5.358A pdb=" N VAL F 204 " --> pdb=" O GLU F 114 " (cutoff:3.500A) removed outlier: 7.655A pdb=" N GLU F 114 " --> pdb=" O VAL F 204 " (cutoff:3.500A) removed outlier: 6.542A pdb=" N GLU F 12 " --> pdb=" O ILE F 109 " (cutoff:3.500A) removed outlier: 5.334A pdb=" N GLY F 111 " --> pdb=" O MET F 10 " (cutoff:3.500A) removed outlier: 8.499A pdb=" N MET F 10 " --> pdb=" O GLY F 111 " (cutoff:3.500A) removed outlier: 6.053A pdb=" N TRP F 113 " --> pdb=" O ILE F 8 " (cutoff:3.500A) removed outlier: 6.215A pdb=" N ILE F 8 " --> pdb=" O TRP F 113 " (cutoff:3.500A) removed outlier: 7.039A pdb=" N VAL F 6 " --> pdb=" O PRO F 115 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'G' and resid 5 through 14 removed outlier: 12.433A pdb=" N THR G 71 " --> pdb=" O GLY G 50 " (cutoff:3.500A) removed outlier: 8.842A pdb=" N GLY G 50 " --> pdb=" O THR G 71 " (cutoff:3.500A) removed outlier: 5.224A pdb=" N ARG G 73 " --> pdb=" O GLN G 48 " (cutoff:3.500A) removed outlier: 3.622A pdb=" N GLY G 42 " --> pdb=" O PHE G 79 " (cutoff:3.500A) removed outlier: 6.506A pdb=" N PHE G 43 " --> pdb=" O GLU G 298 " (cutoff:3.500A) removed outlier: 4.785A pdb=" N GLU G 298 " --> pdb=" O PHE G 43 " (cutoff:3.500A) removed outlier: 7.011A pdb=" N ASN G 45 " --> pdb=" O MET G 296 " (cutoff:3.500A) removed outlier: 6.651A pdb=" N ILE G 292 " --> pdb=" O ILE G 49 " (cutoff:3.500A) removed outlier: 5.015A pdb=" N ILE G 51 " --> pdb=" O ILE G 290 " (cutoff:3.500A) removed outlier: 7.797A pdb=" N ILE G 290 " --> pdb=" O ILE G 51 " (cutoff:3.500A) removed outlier: 6.654A pdb=" N SER G 167 " --> pdb=" O VAL G 285 " (cutoff:3.500A) removed outlier: 4.672A pdb=" N GLY G 287 " --> pdb=" O GLU G 165 " (cutoff:3.500A) removed outlier: 8.271A pdb=" N GLU G 165 " --> pdb=" O GLY G 287 " (cutoff:3.500A) removed outlier: 6.040A pdb=" N TYR G 289 " --> pdb=" O PHE G 163 " (cutoff:3.500A) removed outlier: 6.081A pdb=" N PHE G 163 " --> pdb=" O TYR G 289 " (cutoff:3.500A) removed outlier: 6.128A pdb=" N ARG G 291 " --> pdb=" O VAL G 161 " (cutoff:3.500A) removed outlier: 6.226A pdb=" N VAL G 161 " --> pdb=" O ARG G 291 " (cutoff:3.500A) removed outlier: 5.380A pdb=" N GLN G 247 " --> pdb=" O GLU G 201 " (cutoff:3.500A) removed outlier: 4.067A pdb=" N GLY G 195 " --> pdb=" O GLU G 253 " (cutoff:3.500A) removed outlier: 6.835A pdb=" N ALA G 196 " --> pdb=" O ALA G 122 " (cutoff:3.500A) removed outlier: 4.670A pdb=" N ALA G 122 " --> pdb=" O ALA G 196 " (cutoff:3.500A) removed outlier: 6.553A pdb=" N VAL G 198 " --> pdb=" O ILE G 120 " (cutoff:3.500A) removed outlier: 6.719A pdb=" N ILE G 116 " --> pdb=" O ILE G 202 " (cutoff:3.500A) removed outlier: 5.359A pdb=" N VAL G 204 " --> pdb=" O GLU G 114 " (cutoff:3.500A) removed outlier: 7.655A pdb=" N GLU G 114 " --> pdb=" O VAL G 204 " (cutoff:3.500A) removed outlier: 6.542A pdb=" N GLU G 12 " --> pdb=" O ILE G 109 " (cutoff:3.500A) removed outlier: 5.333A pdb=" N GLY G 111 " --> pdb=" O MET G 10 " (cutoff:3.500A) removed outlier: 8.500A pdb=" N MET G 10 " --> pdb=" O GLY G 111 " (cutoff:3.500A) removed outlier: 6.052A pdb=" N TRP G 113 " --> pdb=" O ILE G 8 " (cutoff:3.500A) removed outlier: 6.214A pdb=" N ILE G 8 " --> pdb=" O TRP G 113 " (cutoff:3.500A) removed outlier: 7.038A pdb=" N VAL G 6 " --> pdb=" O PRO G 115 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'H' and resid 5 through 14 removed outlier: 12.433A pdb=" N THR H 71 " --> pdb=" O GLY H 50 " (cutoff:3.500A) removed outlier: 8.842A pdb=" N GLY H 50 " --> pdb=" O THR H 71 " (cutoff:3.500A) removed outlier: 5.224A pdb=" N ARG H 73 " --> pdb=" O GLN H 48 " (cutoff:3.500A) removed outlier: 3.622A pdb=" N GLY H 42 " --> pdb=" O PHE H 79 " (cutoff:3.500A) removed outlier: 6.506A pdb=" N PHE H 43 " --> pdb=" O GLU H 298 " (cutoff:3.500A) removed outlier: 4.785A pdb=" N GLU H 298 " --> pdb=" O PHE H 43 " (cutoff:3.500A) removed outlier: 7.010A pdb=" N ASN H 45 " --> pdb=" O MET H 296 " (cutoff:3.500A) removed outlier: 6.651A pdb=" N ILE H 292 " --> pdb=" O ILE H 49 " (cutoff:3.500A) removed outlier: 5.015A pdb=" N ILE H 51 " --> pdb=" O ILE H 290 " (cutoff:3.500A) removed outlier: 7.798A pdb=" N ILE H 290 " --> pdb=" O ILE H 51 " (cutoff:3.500A) removed outlier: 6.654A pdb=" N SER H 167 " --> pdb=" O VAL H 285 " (cutoff:3.500A) removed outlier: 4.672A pdb=" N GLY H 287 " --> pdb=" O GLU H 165 " (cutoff:3.500A) removed outlier: 8.271A pdb=" N GLU H 165 " --> pdb=" O GLY H 287 " (cutoff:3.500A) removed outlier: 6.039A pdb=" N TYR H 289 " --> pdb=" O PHE H 163 " (cutoff:3.500A) removed outlier: 6.081A pdb=" N PHE H 163 " --> pdb=" O TYR H 289 " (cutoff:3.500A) removed outlier: 6.127A pdb=" N ARG H 291 " --> pdb=" O VAL H 161 " (cutoff:3.500A) removed outlier: 6.226A pdb=" N VAL H 161 " --> pdb=" O ARG H 291 " (cutoff:3.500A) removed outlier: 5.320A pdb=" N GLN H 247 " --> pdb=" O GLU H 201 " (cutoff:3.500A) removed outlier: 4.067A pdb=" N GLY H 195 " --> pdb=" O GLU H 253 " (cutoff:3.500A) removed outlier: 6.835A pdb=" N ALA H 196 " --> pdb=" O ALA H 122 " (cutoff:3.500A) removed outlier: 4.671A pdb=" N ALA H 122 " --> pdb=" O ALA H 196 " (cutoff:3.500A) removed outlier: 6.553A pdb=" N VAL H 198 " --> pdb=" O ILE H 120 " (cutoff:3.500A) removed outlier: 6.717A pdb=" N ILE H 116 " --> pdb=" O ILE H 202 " (cutoff:3.500A) removed outlier: 5.359A pdb=" N VAL H 204 " --> pdb=" O GLU H 114 " (cutoff:3.500A) removed outlier: 7.654A pdb=" N GLU H 114 " --> pdb=" O VAL H 204 " (cutoff:3.500A) removed outlier: 6.542A pdb=" N GLU H 12 " --> pdb=" O ILE H 109 " (cutoff:3.500A) removed outlier: 5.334A pdb=" N GLY H 111 " --> pdb=" O MET H 10 " (cutoff:3.500A) removed outlier: 8.500A pdb=" N MET H 10 " --> pdb=" O GLY H 111 " (cutoff:3.500A) removed outlier: 6.052A pdb=" N TRP H 113 " --> pdb=" O ILE H 8 " (cutoff:3.500A) removed outlier: 6.215A pdb=" N ILE H 8 " --> pdb=" O TRP H 113 " (cutoff:3.500A) removed outlier: 7.038A pdb=" N VAL H 6 " --> pdb=" O PRO H 115 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'I' and resid 5 through 14 removed outlier: 12.432A pdb=" N THR I 71 " --> pdb=" O GLY I 50 " (cutoff:3.500A) removed outlier: 8.842A pdb=" N GLY I 50 " --> pdb=" O THR I 71 " (cutoff:3.500A) removed outlier: 5.223A pdb=" N ARG I 73 " --> pdb=" O GLN I 48 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N GLY I 42 " --> pdb=" O PHE I 79 " (cutoff:3.500A) removed outlier: 6.506A pdb=" N PHE I 43 " --> pdb=" O GLU I 298 " (cutoff:3.500A) removed outlier: 4.785A pdb=" N GLU I 298 " --> pdb=" O PHE I 43 " (cutoff:3.500A) removed outlier: 7.010A pdb=" N ASN I 45 " --> pdb=" O MET I 296 " (cutoff:3.500A) removed outlier: 6.651A pdb=" N ILE I 292 " --> pdb=" O ILE I 49 " (cutoff:3.500A) removed outlier: 5.014A pdb=" N ILE I 51 " --> pdb=" O ILE I 290 " (cutoff:3.500A) removed outlier: 7.798A pdb=" N ILE I 290 " --> pdb=" O ILE I 51 " (cutoff:3.500A) removed outlier: 6.654A pdb=" N SER I 167 " --> pdb=" O VAL I 285 " (cutoff:3.500A) removed outlier: 4.671A pdb=" N GLY I 287 " --> pdb=" O GLU I 165 " (cutoff:3.500A) removed outlier: 8.270A pdb=" N GLU I 165 " --> pdb=" O GLY I 287 " (cutoff:3.500A) removed outlier: 6.039A pdb=" N TYR I 289 " --> pdb=" O PHE I 163 " (cutoff:3.500A) removed outlier: 6.082A pdb=" N PHE I 163 " --> pdb=" O TYR I 289 " (cutoff:3.500A) removed outlier: 6.127A pdb=" N ARG I 291 " --> pdb=" O VAL I 161 " (cutoff:3.500A) removed outlier: 6.225A pdb=" N VAL I 161 " --> pdb=" O ARG I 291 " (cutoff:3.500A) removed outlier: 5.316A pdb=" N GLN I 247 " --> pdb=" O GLU I 201 " (cutoff:3.500A) removed outlier: 4.066A pdb=" N GLY I 195 " --> pdb=" O GLU I 253 " (cutoff:3.500A) removed outlier: 6.836A pdb=" N ALA I 196 " --> pdb=" O ALA I 122 " (cutoff:3.500A) removed outlier: 4.671A pdb=" N ALA I 122 " --> pdb=" O ALA I 196 " (cutoff:3.500A) removed outlier: 6.554A pdb=" N VAL I 198 " --> pdb=" O ILE I 120 " (cutoff:3.500A) removed outlier: 6.718A pdb=" N ILE I 116 " --> pdb=" O ILE I 202 " (cutoff:3.500A) removed outlier: 5.358A pdb=" N VAL I 204 " --> pdb=" O GLU I 114 " (cutoff:3.500A) removed outlier: 7.655A pdb=" N GLU I 114 " --> pdb=" O VAL I 204 " (cutoff:3.500A) removed outlier: 6.542A pdb=" N GLU I 12 " --> pdb=" O ILE I 109 " (cutoff:3.500A) removed outlier: 5.334A pdb=" N GLY I 111 " --> pdb=" O MET I 10 " (cutoff:3.500A) removed outlier: 8.500A pdb=" N MET I 10 " --> pdb=" O GLY I 111 " (cutoff:3.500A) removed outlier: 6.052A pdb=" N TRP I 113 " --> pdb=" O ILE I 8 " (cutoff:3.500A) removed outlier: 6.215A pdb=" N ILE I 8 " --> pdb=" O TRP I 113 " (cutoff:3.500A) removed outlier: 7.038A pdb=" N VAL I 6 " --> pdb=" O PRO I 115 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain 'J' and resid 5 through 14 removed outlier: 12.432A pdb=" N THR J 71 " --> pdb=" O GLY J 50 " (cutoff:3.500A) removed outlier: 8.842A pdb=" N GLY J 50 " --> pdb=" O THR J 71 " (cutoff:3.500A) removed outlier: 5.223A pdb=" N ARG J 73 " --> pdb=" O GLN J 48 " (cutoff:3.500A) removed outlier: 3.622A pdb=" N GLY J 42 " --> pdb=" O PHE J 79 " (cutoff:3.500A) removed outlier: 6.506A pdb=" N PHE J 43 " --> pdb=" O GLU J 298 " (cutoff:3.500A) removed outlier: 4.785A pdb=" N GLU J 298 " --> pdb=" O PHE J 43 " (cutoff:3.500A) removed outlier: 7.010A pdb=" N ASN J 45 " --> pdb=" O MET J 296 " (cutoff:3.500A) removed outlier: 6.651A pdb=" N ILE J 292 " --> pdb=" O ILE J 49 " (cutoff:3.500A) removed outlier: 5.014A pdb=" N ILE J 51 " --> pdb=" O ILE J 290 " (cutoff:3.500A) removed outlier: 7.798A pdb=" N ILE J 290 " --> pdb=" O ILE J 51 " (cutoff:3.500A) removed outlier: 6.654A pdb=" N SER J 167 " --> pdb=" O VAL J 285 " (cutoff:3.500A) removed outlier: 4.671A pdb=" N GLY J 287 " --> pdb=" O GLU J 165 " (cutoff:3.500A) removed outlier: 8.270A pdb=" N GLU J 165 " --> pdb=" O GLY J 287 " (cutoff:3.500A) removed outlier: 6.039A pdb=" N TYR J 289 " --> pdb=" O PHE J 163 " (cutoff:3.500A) removed outlier: 6.082A pdb=" N PHE J 163 " --> pdb=" O TYR J 289 " (cutoff:3.500A) removed outlier: 6.127A pdb=" N ARG J 291 " --> pdb=" O VAL J 161 " (cutoff:3.500A) removed outlier: 6.225A pdb=" N VAL J 161 " --> pdb=" O ARG J 291 " (cutoff:3.500A) removed outlier: 5.317A pdb=" N GLN J 247 " --> pdb=" O GLU J 201 " (cutoff:3.500A) removed outlier: 4.066A pdb=" N GLY J 195 " --> pdb=" O GLU J 253 " (cutoff:3.500A) removed outlier: 6.835A pdb=" N ALA J 196 " --> pdb=" O ALA J 122 " (cutoff:3.500A) removed outlier: 4.671A pdb=" N ALA J 122 " --> pdb=" O ALA J 196 " (cutoff:3.500A) removed outlier: 6.553A pdb=" N VAL J 198 " --> pdb=" O ILE J 120 " (cutoff:3.500A) removed outlier: 6.718A pdb=" N ILE J 116 " --> pdb=" O ILE J 202 " (cutoff:3.500A) removed outlier: 5.358A pdb=" N VAL J 204 " --> pdb=" O GLU J 114 " (cutoff:3.500A) removed outlier: 7.655A pdb=" N GLU J 114 " --> pdb=" O VAL J 204 " (cutoff:3.500A) removed outlier: 6.542A pdb=" N GLU J 12 " --> pdb=" O ILE J 109 " (cutoff:3.500A) removed outlier: 5.334A pdb=" N GLY J 111 " --> pdb=" O MET J 10 " (cutoff:3.500A) removed outlier: 8.500A pdb=" N MET J 10 " --> pdb=" O GLY J 111 " (cutoff:3.500A) removed outlier: 6.052A pdb=" N TRP J 113 " --> pdb=" O ILE J 8 " (cutoff:3.500A) removed outlier: 6.215A pdb=" N ILE J 8 " --> pdb=" O TRP J 113 " (cutoff:3.500A) removed outlier: 7.038A pdb=" N VAL J 6 " --> pdb=" O PRO J 115 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain 'K' and resid 5 through 14 removed outlier: 12.432A pdb=" N THR K 71 " --> pdb=" O GLY K 50 " (cutoff:3.500A) removed outlier: 8.842A pdb=" N GLY K 50 " --> pdb=" O THR K 71 " (cutoff:3.500A) removed outlier: 5.223A pdb=" N ARG K 73 " --> pdb=" O GLN K 48 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N GLY K 42 " --> pdb=" O PHE K 79 " (cutoff:3.500A) removed outlier: 6.506A pdb=" N PHE K 43 " --> pdb=" O GLU K 298 " (cutoff:3.500A) removed outlier: 4.785A pdb=" N GLU K 298 " --> pdb=" O PHE K 43 " (cutoff:3.500A) removed outlier: 7.010A pdb=" N ASN K 45 " --> pdb=" O MET K 296 " (cutoff:3.500A) removed outlier: 6.651A pdb=" N ILE K 292 " --> pdb=" O ILE K 49 " (cutoff:3.500A) removed outlier: 5.014A pdb=" N ILE K 51 " --> pdb=" O ILE K 290 " (cutoff:3.500A) removed outlier: 7.798A pdb=" N ILE K 290 " --> pdb=" O ILE K 51 " (cutoff:3.500A) removed outlier: 6.654A pdb=" N SER K 167 " --> pdb=" O VAL K 285 " (cutoff:3.500A) removed outlier: 4.671A pdb=" N GLY K 287 " --> pdb=" O GLU K 165 " (cutoff:3.500A) removed outlier: 8.270A pdb=" N GLU K 165 " --> pdb=" O GLY K 287 " (cutoff:3.500A) removed outlier: 6.039A pdb=" N TYR K 289 " --> pdb=" O PHE K 163 " (cutoff:3.500A) removed outlier: 6.082A pdb=" N PHE K 163 " --> pdb=" O TYR K 289 " (cutoff:3.500A) removed outlier: 6.127A pdb=" N ARG K 291 " --> pdb=" O VAL K 161 " (cutoff:3.500A) removed outlier: 6.225A pdb=" N VAL K 161 " --> pdb=" O ARG K 291 " (cutoff:3.500A) removed outlier: 5.568A pdb=" N GLN K 247 " --> pdb=" O GLU K 201 " (cutoff:3.500A) removed outlier: 4.066A pdb=" N GLY K 195 " --> pdb=" O GLU K 253 " (cutoff:3.500A) removed outlier: 6.836A pdb=" N ALA K 196 " --> pdb=" O ALA K 122 " (cutoff:3.500A) removed outlier: 4.671A pdb=" N ALA K 122 " --> pdb=" O ALA K 196 " (cutoff:3.500A) removed outlier: 6.553A pdb=" N VAL K 198 " --> pdb=" O ILE K 120 " (cutoff:3.500A) removed outlier: 6.718A pdb=" N ILE K 116 " --> pdb=" O ILE K 202 " (cutoff:3.500A) removed outlier: 5.358A pdb=" N VAL K 204 " --> pdb=" O GLU K 114 " (cutoff:3.500A) removed outlier: 7.655A pdb=" N GLU K 114 " --> pdb=" O VAL K 204 " (cutoff:3.500A) removed outlier: 6.542A pdb=" N GLU K 12 " --> pdb=" O ILE K 109 " (cutoff:3.500A) removed outlier: 5.334A pdb=" N GLY K 111 " --> pdb=" O MET K 10 " (cutoff:3.500A) removed outlier: 8.500A pdb=" N MET K 10 " --> pdb=" O GLY K 111 " (cutoff:3.500A) removed outlier: 6.052A pdb=" N TRP K 113 " --> pdb=" O ILE K 8 " (cutoff:3.500A) removed outlier: 6.215A pdb=" N ILE K 8 " --> pdb=" O TRP K 113 " (cutoff:3.500A) removed outlier: 7.038A pdb=" N VAL K 6 " --> pdb=" O PRO K 115 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'L' and resid 5 through 14 removed outlier: 12.432A pdb=" N THR L 71 " --> pdb=" O GLY L 50 " (cutoff:3.500A) removed outlier: 8.842A pdb=" N GLY L 50 " --> pdb=" O THR L 71 " (cutoff:3.500A) removed outlier: 5.223A pdb=" N ARG L 73 " --> pdb=" O GLN L 48 " (cutoff:3.500A) removed outlier: 3.622A pdb=" N GLY L 42 " --> pdb=" O PHE L 79 " (cutoff:3.500A) removed outlier: 6.506A pdb=" N PHE L 43 " --> pdb=" O GLU L 298 " (cutoff:3.500A) removed outlier: 4.785A pdb=" N GLU L 298 " --> pdb=" O PHE L 43 " (cutoff:3.500A) removed outlier: 7.010A pdb=" N ASN L 45 " --> pdb=" O MET L 296 " (cutoff:3.500A) removed outlier: 6.651A pdb=" N ILE L 292 " --> pdb=" O ILE L 49 " (cutoff:3.500A) removed outlier: 5.014A pdb=" N ILE L 51 " --> pdb=" O ILE L 290 " (cutoff:3.500A) removed outlier: 7.798A pdb=" N ILE L 290 " --> pdb=" O ILE L 51 " (cutoff:3.500A) removed outlier: 6.654A pdb=" N SER L 167 " --> pdb=" O VAL L 285 " (cutoff:3.500A) removed outlier: 4.671A pdb=" N GLY L 287 " --> pdb=" O GLU L 165 " (cutoff:3.500A) removed outlier: 8.270A pdb=" N GLU L 165 " --> pdb=" O GLY L 287 " (cutoff:3.500A) removed outlier: 6.039A pdb=" N TYR L 289 " --> pdb=" O PHE L 163 " (cutoff:3.500A) removed outlier: 6.082A pdb=" N PHE L 163 " --> pdb=" O TYR L 289 " (cutoff:3.500A) removed outlier: 6.127A pdb=" N ARG L 291 " --> pdb=" O VAL L 161 " (cutoff:3.500A) removed outlier: 6.225A pdb=" N VAL L 161 " --> pdb=" O ARG L 291 " (cutoff:3.500A) removed outlier: 5.592A pdb=" N GLN L 247 " --> pdb=" O GLU L 201 " (cutoff:3.500A) removed outlier: 4.066A pdb=" N GLY L 195 " --> pdb=" O GLU L 253 " (cutoff:3.500A) removed outlier: 6.835A pdb=" N ALA L 196 " --> pdb=" O ALA L 122 " (cutoff:3.500A) removed outlier: 4.671A pdb=" N ALA L 122 " --> pdb=" O ALA L 196 " (cutoff:3.500A) removed outlier: 6.553A pdb=" N VAL L 198 " --> pdb=" O ILE L 120 " (cutoff:3.500A) removed outlier: 6.955A pdb=" N ILE L 116 " --> pdb=" O ILE L 202 " (cutoff:3.500A) removed outlier: 5.517A pdb=" N VAL L 204 " --> pdb=" O GLU L 114 " (cutoff:3.500A) removed outlier: 7.570A pdb=" N GLU L 114 " --> pdb=" O VAL L 204 " (cutoff:3.500A) removed outlier: 6.542A pdb=" N GLU L 12 " --> pdb=" O ILE L 109 " (cutoff:3.500A) removed outlier: 5.334A pdb=" N GLY L 111 " --> pdb=" O MET L 10 " (cutoff:3.500A) removed outlier: 8.500A pdb=" N MET L 10 " --> pdb=" O GLY L 111 " (cutoff:3.500A) removed outlier: 6.052A pdb=" N TRP L 113 " --> pdb=" O ILE L 8 " (cutoff:3.500A) removed outlier: 6.215A pdb=" N ILE L 8 " --> pdb=" O TRP L 113 " (cutoff:3.500A) removed outlier: 7.038A pdb=" N VAL L 6 " --> pdb=" O PRO L 115 " (cutoff:3.500A) Processing sheet with id=AB4, first strand: chain 'M' and resid 5 through 14 removed outlier: 12.433A pdb=" N THR M 71 " --> pdb=" O GLY M 50 " (cutoff:3.500A) removed outlier: 8.842A pdb=" N GLY M 50 " --> pdb=" O THR M 71 " (cutoff:3.500A) removed outlier: 5.224A pdb=" N ARG M 73 " --> pdb=" O GLN M 48 " (cutoff:3.500A) removed outlier: 3.622A pdb=" N GLY M 42 " --> pdb=" O PHE M 79 " (cutoff:3.500A) removed outlier: 6.506A pdb=" N PHE M 43 " --> pdb=" O GLU M 298 " (cutoff:3.500A) removed outlier: 4.785A pdb=" N GLU M 298 " --> pdb=" O PHE M 43 " (cutoff:3.500A) removed outlier: 7.011A pdb=" N ASN M 45 " --> pdb=" O MET M 296 " (cutoff:3.500A) removed outlier: 6.651A pdb=" N ILE M 292 " --> pdb=" O ILE M 49 " (cutoff:3.500A) removed outlier: 5.015A pdb=" N ILE M 51 " --> pdb=" O ILE M 290 " (cutoff:3.500A) removed outlier: 7.797A pdb=" N ILE M 290 " --> pdb=" O ILE M 51 " (cutoff:3.500A) removed outlier: 6.654A pdb=" N SER M 167 " --> pdb=" O VAL M 285 " (cutoff:3.500A) removed outlier: 4.672A pdb=" N GLY M 287 " --> pdb=" O GLU M 165 " (cutoff:3.500A) removed outlier: 8.271A pdb=" N GLU M 165 " --> pdb=" O GLY M 287 " (cutoff:3.500A) removed outlier: 6.040A pdb=" N TYR M 289 " --> pdb=" O PHE M 163 " (cutoff:3.500A) removed outlier: 6.081A pdb=" N PHE M 163 " --> pdb=" O TYR M 289 " (cutoff:3.500A) removed outlier: 6.128A pdb=" N ARG M 291 " --> pdb=" O VAL M 161 " (cutoff:3.500A) removed outlier: 6.225A pdb=" N VAL M 161 " --> pdb=" O ARG M 291 " (cutoff:3.500A) removed outlier: 5.568A pdb=" N GLN M 247 " --> pdb=" O GLU M 201 " (cutoff:3.500A) removed outlier: 4.067A pdb=" N GLY M 195 " --> pdb=" O GLU M 253 " (cutoff:3.500A) removed outlier: 6.835A pdb=" N ALA M 196 " --> pdb=" O ALA M 122 " (cutoff:3.500A) removed outlier: 4.670A pdb=" N ALA M 122 " --> pdb=" O ALA M 196 " (cutoff:3.500A) removed outlier: 6.553A pdb=" N VAL M 198 " --> pdb=" O ILE M 120 " (cutoff:3.500A) removed outlier: 6.719A pdb=" N ILE M 116 " --> pdb=" O ILE M 202 " (cutoff:3.500A) removed outlier: 5.359A pdb=" N VAL M 204 " --> pdb=" O GLU M 114 " (cutoff:3.500A) removed outlier: 7.655A pdb=" N GLU M 114 " --> pdb=" O VAL M 204 " (cutoff:3.500A) removed outlier: 6.542A pdb=" N GLU M 12 " --> pdb=" O ILE M 109 " (cutoff:3.500A) removed outlier: 5.333A pdb=" N GLY M 111 " --> pdb=" O MET M 10 " (cutoff:3.500A) removed outlier: 8.500A pdb=" N MET M 10 " --> pdb=" O GLY M 111 " (cutoff:3.500A) removed outlier: 6.052A pdb=" N TRP M 113 " --> pdb=" O ILE M 8 " (cutoff:3.500A) removed outlier: 6.214A pdb=" N ILE M 8 " --> pdb=" O TRP M 113 " (cutoff:3.500A) removed outlier: 7.038A pdb=" N VAL M 6 " --> pdb=" O PRO M 115 " (cutoff:3.500A) Processing sheet with id=AB5, first strand: chain 'N' and resid 5 through 14 removed outlier: 12.433A pdb=" N THR N 71 " --> pdb=" O GLY N 50 " (cutoff:3.500A) removed outlier: 8.842A pdb=" N GLY N 50 " --> pdb=" O THR N 71 " (cutoff:3.500A) removed outlier: 5.223A pdb=" N ARG N 73 " --> pdb=" O GLN N 48 " (cutoff:3.500A) removed outlier: 3.622A pdb=" N GLY N 42 " --> pdb=" O PHE N 79 " (cutoff:3.500A) removed outlier: 6.506A pdb=" N PHE N 43 " --> pdb=" O GLU N 298 " (cutoff:3.500A) removed outlier: 4.785A pdb=" N GLU N 298 " --> pdb=" O PHE N 43 " (cutoff:3.500A) removed outlier: 7.010A pdb=" N ASN N 45 " --> pdb=" O MET N 296 " (cutoff:3.500A) removed outlier: 6.651A pdb=" N ILE N 292 " --> pdb=" O ILE N 49 " (cutoff:3.500A) removed outlier: 5.015A pdb=" N ILE N 51 " --> pdb=" O ILE N 290 " (cutoff:3.500A) removed outlier: 7.798A pdb=" N ILE N 290 " --> pdb=" O ILE N 51 " (cutoff:3.500A) removed outlier: 6.654A pdb=" N SER N 167 " --> pdb=" O VAL N 285 " (cutoff:3.500A) removed outlier: 4.672A pdb=" N GLY N 287 " --> pdb=" O GLU N 165 " (cutoff:3.500A) removed outlier: 8.271A pdb=" N GLU N 165 " --> pdb=" O GLY N 287 " (cutoff:3.500A) removed outlier: 6.040A pdb=" N TYR N 289 " --> pdb=" O PHE N 163 " (cutoff:3.500A) removed outlier: 6.081A pdb=" N PHE N 163 " --> pdb=" O TYR N 289 " (cutoff:3.500A) removed outlier: 6.127A pdb=" N ARG N 291 " --> pdb=" O VAL N 161 " (cutoff:3.500A) removed outlier: 6.226A pdb=" N VAL N 161 " --> pdb=" O ARG N 291 " (cutoff:3.500A) removed outlier: 5.568A pdb=" N GLN N 247 " --> pdb=" O GLU N 201 " (cutoff:3.500A) removed outlier: 4.067A pdb=" N GLY N 195 " --> pdb=" O GLU N 253 " (cutoff:3.500A) removed outlier: 6.835A pdb=" N ALA N 196 " --> pdb=" O ALA N 122 " (cutoff:3.500A) removed outlier: 4.671A pdb=" N ALA N 122 " --> pdb=" O ALA N 196 " (cutoff:3.500A) removed outlier: 6.553A pdb=" N VAL N 198 " --> pdb=" O ILE N 120 " (cutoff:3.500A) removed outlier: 6.718A pdb=" N ILE N 116 " --> pdb=" O ILE N 202 " (cutoff:3.500A) removed outlier: 5.359A pdb=" N VAL N 204 " --> pdb=" O GLU N 114 " (cutoff:3.500A) removed outlier: 7.654A pdb=" N GLU N 114 " --> pdb=" O VAL N 204 " (cutoff:3.500A) removed outlier: 6.542A pdb=" N GLU N 12 " --> pdb=" O ILE N 109 " (cutoff:3.500A) removed outlier: 5.334A pdb=" N GLY N 111 " --> pdb=" O MET N 10 " (cutoff:3.500A) removed outlier: 8.500A pdb=" N MET N 10 " --> pdb=" O GLY N 111 " (cutoff:3.500A) removed outlier: 6.052A pdb=" N TRP N 113 " --> pdb=" O ILE N 8 " (cutoff:3.500A) removed outlier: 6.215A pdb=" N ILE N 8 " --> pdb=" O TRP N 113 " (cutoff:3.500A) removed outlier: 7.038A pdb=" N VAL N 6 " --> pdb=" O PRO N 115 " (cutoff:3.500A) Processing sheet with id=AB6, first strand: chain 'O' and resid 5 through 14 removed outlier: 12.433A pdb=" N THR O 71 " --> pdb=" O GLY O 50 " (cutoff:3.500A) removed outlier: 8.841A pdb=" N GLY O 50 " --> pdb=" O THR O 71 " (cutoff:3.500A) removed outlier: 5.223A pdb=" N ARG O 73 " --> pdb=" O GLN O 48 " (cutoff:3.500A) removed outlier: 3.622A pdb=" N GLY O 42 " --> pdb=" O PHE O 79 " (cutoff:3.500A) removed outlier: 6.506A pdb=" N PHE O 43 " --> pdb=" O GLU O 298 " (cutoff:3.500A) removed outlier: 4.785A pdb=" N GLU O 298 " --> pdb=" O PHE O 43 " (cutoff:3.500A) removed outlier: 7.011A pdb=" N ASN O 45 " --> pdb=" O MET O 296 " (cutoff:3.500A) removed outlier: 6.650A pdb=" N ILE O 292 " --> pdb=" O ILE O 49 " (cutoff:3.500A) removed outlier: 5.014A pdb=" N ILE O 51 " --> pdb=" O ILE O 290 " (cutoff:3.500A) removed outlier: 7.798A pdb=" N ILE O 290 " --> pdb=" O ILE O 51 " (cutoff:3.500A) removed outlier: 6.654A pdb=" N SER O 167 " --> pdb=" O VAL O 285 " (cutoff:3.500A) removed outlier: 4.671A pdb=" N GLY O 287 " --> pdb=" O GLU O 165 " (cutoff:3.500A) removed outlier: 8.271A pdb=" N GLU O 165 " --> pdb=" O GLY O 287 " (cutoff:3.500A) removed outlier: 6.040A pdb=" N TYR O 289 " --> pdb=" O PHE O 163 " (cutoff:3.500A) removed outlier: 6.081A pdb=" N PHE O 163 " --> pdb=" O TYR O 289 " (cutoff:3.500A) removed outlier: 6.127A pdb=" N ARG O 291 " --> pdb=" O VAL O 161 " (cutoff:3.500A) removed outlier: 6.226A pdb=" N VAL O 161 " --> pdb=" O ARG O 291 " (cutoff:3.500A) removed outlier: 5.569A pdb=" N GLN O 247 " --> pdb=" O GLU O 201 " (cutoff:3.500A) removed outlier: 4.067A pdb=" N GLY O 195 " --> pdb=" O GLU O 253 " (cutoff:3.500A) removed outlier: 6.835A pdb=" N ALA O 196 " --> pdb=" O ALA O 122 " (cutoff:3.500A) removed outlier: 4.671A pdb=" N ALA O 122 " --> pdb=" O ALA O 196 " (cutoff:3.500A) removed outlier: 6.554A pdb=" N VAL O 198 " --> pdb=" O ILE O 120 " (cutoff:3.500A) removed outlier: 6.718A pdb=" N ILE O 116 " --> pdb=" O ILE O 202 " (cutoff:3.500A) removed outlier: 5.359A pdb=" N VAL O 204 " --> pdb=" O GLU O 114 " (cutoff:3.500A) removed outlier: 7.655A pdb=" N GLU O 114 " --> pdb=" O VAL O 204 " (cutoff:3.500A) removed outlier: 6.541A pdb=" N GLU O 12 " --> pdb=" O ILE O 109 " (cutoff:3.500A) removed outlier: 5.334A pdb=" N GLY O 111 " --> pdb=" O MET O 10 " (cutoff:3.500A) removed outlier: 8.500A pdb=" N MET O 10 " --> pdb=" O GLY O 111 " (cutoff:3.500A) removed outlier: 6.052A pdb=" N TRP O 113 " --> pdb=" O ILE O 8 " (cutoff:3.500A) removed outlier: 6.215A pdb=" N ILE O 8 " --> pdb=" O TRP O 113 " (cutoff:3.500A) removed outlier: 7.039A pdb=" N VAL O 6 " --> pdb=" O PRO O 115 " (cutoff:3.500A) Processing sheet with id=AB7, first strand: chain 'P' and resid 5 through 14 removed outlier: 12.433A pdb=" N THR P 71 " --> pdb=" O GLY P 50 " (cutoff:3.500A) removed outlier: 8.841A pdb=" N GLY P 50 " --> pdb=" O THR P 71 " (cutoff:3.500A) removed outlier: 5.224A pdb=" N ARG P 73 " --> pdb=" O GLN P 48 " (cutoff:3.500A) removed outlier: 3.622A pdb=" N GLY P 42 " --> pdb=" O PHE P 79 " (cutoff:3.500A) removed outlier: 6.507A pdb=" N PHE P 43 " --> pdb=" O GLU P 298 " (cutoff:3.500A) removed outlier: 4.785A pdb=" N GLU P 298 " --> pdb=" O PHE P 43 " (cutoff:3.500A) removed outlier: 7.010A pdb=" N ASN P 45 " --> pdb=" O MET P 296 " (cutoff:3.500A) removed outlier: 6.651A pdb=" N ILE P 292 " --> pdb=" O ILE P 49 " (cutoff:3.500A) removed outlier: 5.014A pdb=" N ILE P 51 " --> pdb=" O ILE P 290 " (cutoff:3.500A) removed outlier: 7.798A pdb=" N ILE P 290 " --> pdb=" O ILE P 51 " (cutoff:3.500A) removed outlier: 6.654A pdb=" N SER P 167 " --> pdb=" O VAL P 285 " (cutoff:3.500A) removed outlier: 4.672A pdb=" N GLY P 287 " --> pdb=" O GLU P 165 " (cutoff:3.500A) removed outlier: 8.271A pdb=" N GLU P 165 " --> pdb=" O GLY P 287 " (cutoff:3.500A) removed outlier: 6.040A pdb=" N TYR P 289 " --> pdb=" O PHE P 163 " (cutoff:3.500A) removed outlier: 6.081A pdb=" N PHE P 163 " --> pdb=" O TYR P 289 " (cutoff:3.500A) removed outlier: 6.128A pdb=" N ARG P 291 " --> pdb=" O VAL P 161 " (cutoff:3.500A) removed outlier: 6.226A pdb=" N VAL P 161 " --> pdb=" O ARG P 291 " (cutoff:3.500A) removed outlier: 5.332A pdb=" N GLN P 247 " --> pdb=" O GLU P 201 " (cutoff:3.500A) removed outlier: 4.066A pdb=" N GLY P 195 " --> pdb=" O GLU P 253 " (cutoff:3.500A) removed outlier: 6.835A pdb=" N ALA P 196 " --> pdb=" O ALA P 122 " (cutoff:3.500A) removed outlier: 4.671A pdb=" N ALA P 122 " --> pdb=" O ALA P 196 " (cutoff:3.500A) removed outlier: 6.554A pdb=" N VAL P 198 " --> pdb=" O ILE P 120 " (cutoff:3.500A) removed outlier: 6.719A pdb=" N ILE P 116 " --> pdb=" O ILE P 202 " (cutoff:3.500A) removed outlier: 5.358A pdb=" N VAL P 204 " --> pdb=" O GLU P 114 " (cutoff:3.500A) removed outlier: 7.655A pdb=" N GLU P 114 " --> pdb=" O VAL P 204 " (cutoff:3.500A) removed outlier: 6.542A pdb=" N GLU P 12 " --> pdb=" O ILE P 109 " (cutoff:3.500A) removed outlier: 5.334A pdb=" N GLY P 111 " --> pdb=" O MET P 10 " (cutoff:3.500A) removed outlier: 8.499A pdb=" N MET P 10 " --> pdb=" O GLY P 111 " (cutoff:3.500A) removed outlier: 6.053A pdb=" N TRP P 113 " --> pdb=" O ILE P 8 " (cutoff:3.500A) removed outlier: 6.215A pdb=" N ILE P 8 " --> pdb=" O TRP P 113 " (cutoff:3.500A) removed outlier: 7.039A pdb=" N VAL P 6 " --> pdb=" O PRO P 115 " (cutoff:3.500A) Processing sheet with id=AB8, first strand: chain 'Q' and resid 5 through 14 removed outlier: 12.433A pdb=" N THR Q 71 " --> pdb=" O GLY Q 50 " (cutoff:3.500A) removed outlier: 8.842A pdb=" N GLY Q 50 " --> pdb=" O THR Q 71 " (cutoff:3.500A) removed outlier: 5.223A pdb=" N ARG Q 73 " --> pdb=" O GLN Q 48 " (cutoff:3.500A) removed outlier: 3.622A pdb=" N GLY Q 42 " --> pdb=" O PHE Q 79 " (cutoff:3.500A) removed outlier: 6.506A pdb=" N PHE Q 43 " --> pdb=" O GLU Q 298 " (cutoff:3.500A) removed outlier: 4.785A pdb=" N GLU Q 298 " --> pdb=" O PHE Q 43 " (cutoff:3.500A) removed outlier: 7.010A pdb=" N ASN Q 45 " --> pdb=" O MET Q 296 " (cutoff:3.500A) removed outlier: 6.651A pdb=" N ILE Q 292 " --> pdb=" O ILE Q 49 " (cutoff:3.500A) removed outlier: 5.015A pdb=" N ILE Q 51 " --> pdb=" O ILE Q 290 " (cutoff:3.500A) removed outlier: 7.798A pdb=" N ILE Q 290 " --> pdb=" O ILE Q 51 " (cutoff:3.500A) removed outlier: 6.654A pdb=" N SER Q 167 " --> pdb=" O VAL Q 285 " (cutoff:3.500A) removed outlier: 4.672A pdb=" N GLY Q 287 " --> pdb=" O GLU Q 165 " (cutoff:3.500A) removed outlier: 8.271A pdb=" N GLU Q 165 " --> pdb=" O GLY Q 287 " (cutoff:3.500A) removed outlier: 6.039A pdb=" N TYR Q 289 " --> pdb=" O PHE Q 163 " (cutoff:3.500A) removed outlier: 6.081A pdb=" N PHE Q 163 " --> pdb=" O TYR Q 289 " (cutoff:3.500A) removed outlier: 6.127A pdb=" N ARG Q 291 " --> pdb=" O VAL Q 161 " (cutoff:3.500A) removed outlier: 6.226A pdb=" N VAL Q 161 " --> pdb=" O ARG Q 291 " (cutoff:3.500A) removed outlier: 5.568A pdb=" N GLN Q 247 " --> pdb=" O GLU Q 201 " (cutoff:3.500A) removed outlier: 4.067A pdb=" N GLY Q 195 " --> pdb=" O GLU Q 253 " (cutoff:3.500A) removed outlier: 6.835A pdb=" N ALA Q 196 " --> pdb=" O ALA Q 122 " (cutoff:3.500A) removed outlier: 4.671A pdb=" N ALA Q 122 " --> pdb=" O ALA Q 196 " (cutoff:3.500A) removed outlier: 6.553A pdb=" N VAL Q 198 " --> pdb=" O ILE Q 120 " (cutoff:3.500A) removed outlier: 6.718A pdb=" N ILE Q 116 " --> pdb=" O ILE Q 202 " (cutoff:3.500A) removed outlier: 5.359A pdb=" N VAL Q 204 " --> pdb=" O GLU Q 114 " (cutoff:3.500A) removed outlier: 7.654A pdb=" N GLU Q 114 " --> pdb=" O VAL Q 204 " (cutoff:3.500A) removed outlier: 6.542A pdb=" N GLU Q 12 " --> pdb=" O ILE Q 109 " (cutoff:3.500A) removed outlier: 5.334A pdb=" N GLY Q 111 " --> pdb=" O MET Q 10 " (cutoff:3.500A) removed outlier: 8.500A pdb=" N MET Q 10 " --> pdb=" O GLY Q 111 " (cutoff:3.500A) removed outlier: 6.052A pdb=" N TRP Q 113 " --> pdb=" O ILE Q 8 " (cutoff:3.500A) removed outlier: 6.215A pdb=" N ILE Q 8 " --> pdb=" O TRP Q 113 " (cutoff:3.500A) removed outlier: 7.038A pdb=" N VAL Q 6 " --> pdb=" O PRO Q 115 " (cutoff:3.500A) Processing sheet with id=AB9, first strand: chain 'R' and resid 5 through 14 removed outlier: 12.432A pdb=" N THR R 71 " --> pdb=" O GLY R 50 " (cutoff:3.500A) removed outlier: 8.841A pdb=" N GLY R 50 " --> pdb=" O THR R 71 " (cutoff:3.500A) removed outlier: 5.224A pdb=" N ARG R 73 " --> pdb=" O GLN R 48 " (cutoff:3.500A) removed outlier: 3.622A pdb=" N GLY R 42 " --> pdb=" O PHE R 79 " (cutoff:3.500A) removed outlier: 6.506A pdb=" N PHE R 43 " --> pdb=" O GLU R 298 " (cutoff:3.500A) removed outlier: 4.785A pdb=" N GLU R 298 " --> pdb=" O PHE R 43 " (cutoff:3.500A) removed outlier: 7.011A pdb=" N ASN R 45 " --> pdb=" O MET R 296 " (cutoff:3.500A) removed outlier: 6.650A pdb=" N ILE R 292 " --> pdb=" O ILE R 49 " (cutoff:3.500A) removed outlier: 5.014A pdb=" N ILE R 51 " --> pdb=" O ILE R 290 " (cutoff:3.500A) removed outlier: 7.798A pdb=" N ILE R 290 " --> pdb=" O ILE R 51 " (cutoff:3.500A) removed outlier: 6.654A pdb=" N SER R 167 " --> pdb=" O VAL R 285 " (cutoff:3.500A) removed outlier: 4.671A pdb=" N GLY R 287 " --> pdb=" O GLU R 165 " (cutoff:3.500A) removed outlier: 8.271A pdb=" N GLU R 165 " --> pdb=" O GLY R 287 " (cutoff:3.500A) removed outlier: 6.040A pdb=" N TYR R 289 " --> pdb=" O PHE R 163 " (cutoff:3.500A) removed outlier: 6.081A pdb=" N PHE R 163 " --> pdb=" O TYR R 289 " (cutoff:3.500A) removed outlier: 6.127A pdb=" N ARG R 291 " --> pdb=" O VAL R 161 " (cutoff:3.500A) removed outlier: 6.226A pdb=" N VAL R 161 " --> pdb=" O ARG R 291 " (cutoff:3.500A) removed outlier: 5.569A pdb=" N GLN R 247 " --> pdb=" O GLU R 201 " (cutoff:3.500A) removed outlier: 4.067A pdb=" N GLY R 195 " --> pdb=" O GLU R 253 " (cutoff:3.500A) removed outlier: 6.835A pdb=" N ALA R 196 " --> pdb=" O ALA R 122 " (cutoff:3.500A) removed outlier: 4.671A pdb=" N ALA R 122 " --> pdb=" O ALA R 196 " (cutoff:3.500A) removed outlier: 6.554A pdb=" N VAL R 198 " --> pdb=" O ILE R 120 " (cutoff:3.500A) removed outlier: 6.718A pdb=" N ILE R 116 " --> pdb=" O ILE R 202 " (cutoff:3.500A) removed outlier: 5.359A pdb=" N VAL R 204 " --> pdb=" O GLU R 114 " (cutoff:3.500A) removed outlier: 7.655A pdb=" N GLU R 114 " --> pdb=" O VAL R 204 " (cutoff:3.500A) removed outlier: 6.541A pdb=" N GLU R 12 " --> pdb=" O ILE R 109 " (cutoff:3.500A) removed outlier: 5.334A pdb=" N GLY R 111 " --> pdb=" O MET R 10 " (cutoff:3.500A) removed outlier: 8.500A pdb=" N MET R 10 " --> pdb=" O GLY R 111 " (cutoff:3.500A) removed outlier: 6.052A pdb=" N TRP R 113 " --> pdb=" O ILE R 8 " (cutoff:3.500A) removed outlier: 6.215A pdb=" N ILE R 8 " --> pdb=" O TRP R 113 " (cutoff:3.500A) removed outlier: 7.039A pdb=" N VAL R 6 " --> pdb=" O PRO R 115 " (cutoff:3.500A) Processing sheet with id=AC1, first strand: chain 'S' and resid 5 through 14 removed outlier: 12.433A pdb=" N THR S 71 " --> pdb=" O GLY S 50 " (cutoff:3.500A) removed outlier: 8.841A pdb=" N GLY S 50 " --> pdb=" O THR S 71 " (cutoff:3.500A) removed outlier: 5.224A pdb=" N ARG S 73 " --> pdb=" O GLN S 48 " (cutoff:3.500A) removed outlier: 3.622A pdb=" N GLY S 42 " --> pdb=" O PHE S 79 " (cutoff:3.500A) removed outlier: 6.507A pdb=" N PHE S 43 " --> pdb=" O GLU S 298 " (cutoff:3.500A) removed outlier: 4.785A pdb=" N GLU S 298 " --> pdb=" O PHE S 43 " (cutoff:3.500A) removed outlier: 7.010A pdb=" N ASN S 45 " --> pdb=" O MET S 296 " (cutoff:3.500A) removed outlier: 6.651A pdb=" N ILE S 292 " --> pdb=" O ILE S 49 " (cutoff:3.500A) removed outlier: 5.014A pdb=" N ILE S 51 " --> pdb=" O ILE S 290 " (cutoff:3.500A) removed outlier: 7.797A pdb=" N ILE S 290 " --> pdb=" O ILE S 51 " (cutoff:3.500A) removed outlier: 6.653A pdb=" N SER S 167 " --> pdb=" O VAL S 285 " (cutoff:3.500A) removed outlier: 4.672A pdb=" N GLY S 287 " --> pdb=" O GLU S 165 " (cutoff:3.500A) removed outlier: 8.271A pdb=" N GLU S 165 " --> pdb=" O GLY S 287 " (cutoff:3.500A) removed outlier: 6.040A pdb=" N TYR S 289 " --> pdb=" O PHE S 163 " (cutoff:3.500A) removed outlier: 6.081A pdb=" N PHE S 163 " --> pdb=" O TYR S 289 " (cutoff:3.500A) removed outlier: 6.128A pdb=" N ARG S 291 " --> pdb=" O VAL S 161 " (cutoff:3.500A) removed outlier: 6.226A pdb=" N VAL S 161 " --> pdb=" O ARG S 291 " (cutoff:3.500A) removed outlier: 5.410A pdb=" N GLN S 247 " --> pdb=" O GLU S 201 " (cutoff:3.500A) removed outlier: 4.066A pdb=" N GLY S 195 " --> pdb=" O GLU S 253 " (cutoff:3.500A) removed outlier: 6.835A pdb=" N ALA S 196 " --> pdb=" O ALA S 122 " (cutoff:3.500A) removed outlier: 4.671A pdb=" N ALA S 122 " --> pdb=" O ALA S 196 " (cutoff:3.500A) removed outlier: 6.554A pdb=" N VAL S 198 " --> pdb=" O ILE S 120 " (cutoff:3.500A) removed outlier: 6.719A pdb=" N ILE S 116 " --> pdb=" O ILE S 202 " (cutoff:3.500A) removed outlier: 5.358A pdb=" N VAL S 204 " --> pdb=" O GLU S 114 " (cutoff:3.500A) removed outlier: 7.655A pdb=" N GLU S 114 " --> pdb=" O VAL S 204 " (cutoff:3.500A) removed outlier: 6.542A pdb=" N GLU S 12 " --> pdb=" O ILE S 109 " (cutoff:3.500A) removed outlier: 5.334A pdb=" N GLY S 111 " --> pdb=" O MET S 10 " (cutoff:3.500A) removed outlier: 8.499A pdb=" N MET S 10 " --> pdb=" O GLY S 111 " (cutoff:3.500A) removed outlier: 6.053A pdb=" N TRP S 113 " --> pdb=" O ILE S 8 " (cutoff:3.500A) removed outlier: 6.215A pdb=" N ILE S 8 " --> pdb=" O TRP S 113 " (cutoff:3.500A) removed outlier: 7.039A pdb=" N VAL S 6 " --> pdb=" O PRO S 115 " (cutoff:3.500A) Processing sheet with id=AC2, first strand: chain 'T' and resid 5 through 14 removed outlier: 12.433A pdb=" N THR T 71 " --> pdb=" O GLY T 50 " (cutoff:3.500A) removed outlier: 8.842A pdb=" N GLY T 50 " --> pdb=" O THR T 71 " (cutoff:3.500A) removed outlier: 5.224A pdb=" N ARG T 73 " --> pdb=" O GLN T 48 " (cutoff:3.500A) removed outlier: 3.622A pdb=" N GLY T 42 " --> pdb=" O PHE T 79 " (cutoff:3.500A) removed outlier: 6.506A pdb=" N PHE T 43 " --> pdb=" O GLU T 298 " (cutoff:3.500A) removed outlier: 4.785A pdb=" N GLU T 298 " --> pdb=" O PHE T 43 " (cutoff:3.500A) removed outlier: 7.011A pdb=" N ASN T 45 " --> pdb=" O MET T 296 " (cutoff:3.500A) removed outlier: 6.651A pdb=" N ILE T 292 " --> pdb=" O ILE T 49 " (cutoff:3.500A) removed outlier: 5.015A pdb=" N ILE T 51 " --> pdb=" O ILE T 290 " (cutoff:3.500A) removed outlier: 7.797A pdb=" N ILE T 290 " --> pdb=" O ILE T 51 " (cutoff:3.500A) removed outlier: 6.654A pdb=" N SER T 167 " --> pdb=" O VAL T 285 " (cutoff:3.500A) removed outlier: 4.672A pdb=" N GLY T 287 " --> pdb=" O GLU T 165 " (cutoff:3.500A) removed outlier: 8.271A pdb=" N GLU T 165 " --> pdb=" O GLY T 287 " (cutoff:3.500A) removed outlier: 6.040A pdb=" N TYR T 289 " --> pdb=" O PHE T 163 " (cutoff:3.500A) removed outlier: 6.081A pdb=" N PHE T 163 " --> pdb=" O TYR T 289 " (cutoff:3.500A) removed outlier: 6.128A pdb=" N ARG T 291 " --> pdb=" O VAL T 161 " (cutoff:3.500A) removed outlier: 6.226A pdb=" N VAL T 161 " --> pdb=" O ARG T 291 " (cutoff:3.500A) removed outlier: 5.568A pdb=" N GLN T 247 " --> pdb=" O GLU T 201 " (cutoff:3.500A) removed outlier: 4.067A pdb=" N GLY T 195 " --> pdb=" O GLU T 253 " (cutoff:3.500A) removed outlier: 6.835A pdb=" N ALA T 196 " --> pdb=" O ALA T 122 " (cutoff:3.500A) removed outlier: 4.670A pdb=" N ALA T 122 " --> pdb=" O ALA T 196 " (cutoff:3.500A) removed outlier: 6.553A pdb=" N VAL T 198 " --> pdb=" O ILE T 120 " (cutoff:3.500A) removed outlier: 6.719A pdb=" N ILE T 116 " --> pdb=" O ILE T 202 " (cutoff:3.500A) removed outlier: 5.359A pdb=" N VAL T 204 " --> pdb=" O GLU T 114 " (cutoff:3.500A) removed outlier: 7.655A pdb=" N GLU T 114 " --> pdb=" O VAL T 204 " (cutoff:3.500A) removed outlier: 6.542A pdb=" N GLU T 12 " --> pdb=" O ILE T 109 " (cutoff:3.500A) removed outlier: 5.333A pdb=" N GLY T 111 " --> pdb=" O MET T 10 " (cutoff:3.500A) removed outlier: 8.500A pdb=" N MET T 10 " --> pdb=" O GLY T 111 " (cutoff:3.500A) removed outlier: 6.052A pdb=" N TRP T 113 " --> pdb=" O ILE T 8 " (cutoff:3.500A) removed outlier: 6.214A pdb=" N ILE T 8 " --> pdb=" O TRP T 113 " (cutoff:3.500A) removed outlier: 7.038A pdb=" N VAL T 6 " --> pdb=" O PRO T 115 " (cutoff:3.500A) Processing sheet with id=AC3, first strand: chain 'U' and resid 5 through 14 removed outlier: 12.433A pdb=" N THR U 71 " --> pdb=" O GLY U 50 " (cutoff:3.500A) removed outlier: 8.841A pdb=" N GLY U 50 " --> pdb=" O THR U 71 " (cutoff:3.500A) removed outlier: 5.224A pdb=" N ARG U 73 " --> pdb=" O GLN U 48 " (cutoff:3.500A) removed outlier: 3.622A pdb=" N GLY U 42 " --> pdb=" O PHE U 79 " (cutoff:3.500A) removed outlier: 6.507A pdb=" N PHE U 43 " --> pdb=" O GLU U 298 " (cutoff:3.500A) removed outlier: 4.785A pdb=" N GLU U 298 " --> pdb=" O PHE U 43 " (cutoff:3.500A) removed outlier: 7.010A pdb=" N ASN U 45 " --> pdb=" O MET U 296 " (cutoff:3.500A) removed outlier: 6.651A pdb=" N ILE U 292 " --> pdb=" O ILE U 49 " (cutoff:3.500A) removed outlier: 5.014A pdb=" N ILE U 51 " --> pdb=" O ILE U 290 " (cutoff:3.500A) removed outlier: 7.798A pdb=" N ILE U 290 " --> pdb=" O ILE U 51 " (cutoff:3.500A) removed outlier: 6.653A pdb=" N SER U 167 " --> pdb=" O VAL U 285 " (cutoff:3.500A) removed outlier: 4.672A pdb=" N GLY U 287 " --> pdb=" O GLU U 165 " (cutoff:3.500A) removed outlier: 8.271A pdb=" N GLU U 165 " --> pdb=" O GLY U 287 " (cutoff:3.500A) removed outlier: 6.040A pdb=" N TYR U 289 " --> pdb=" O PHE U 163 " (cutoff:3.500A) removed outlier: 6.081A pdb=" N PHE U 163 " --> pdb=" O TYR U 289 " (cutoff:3.500A) removed outlier: 6.128A pdb=" N ARG U 291 " --> pdb=" O VAL U 161 " (cutoff:3.500A) removed outlier: 6.226A pdb=" N VAL U 161 " --> pdb=" O ARG U 291 " (cutoff:3.500A) removed outlier: 5.568A pdb=" N GLN U 247 " --> pdb=" O GLU U 201 " (cutoff:3.500A) removed outlier: 4.066A pdb=" N GLY U 195 " --> pdb=" O GLU U 253 " (cutoff:3.500A) removed outlier: 6.835A pdb=" N ALA U 196 " --> pdb=" O ALA U 122 " (cutoff:3.500A) removed outlier: 4.671A pdb=" N ALA U 122 " --> pdb=" O ALA U 196 " (cutoff:3.500A) removed outlier: 6.554A pdb=" N VAL U 198 " --> pdb=" O ILE U 120 " (cutoff:3.500A) removed outlier: 6.719A pdb=" N ILE U 116 " --> pdb=" O ILE U 202 " (cutoff:3.500A) removed outlier: 5.358A pdb=" N VAL U 204 " --> pdb=" O GLU U 114 " (cutoff:3.500A) removed outlier: 7.655A pdb=" N GLU U 114 " --> pdb=" O VAL U 204 " (cutoff:3.500A) removed outlier: 6.542A pdb=" N GLU U 12 " --> pdb=" O ILE U 109 " (cutoff:3.500A) removed outlier: 5.334A pdb=" N GLY U 111 " --> pdb=" O MET U 10 " (cutoff:3.500A) removed outlier: 8.499A pdb=" N MET U 10 " --> pdb=" O GLY U 111 " (cutoff:3.500A) removed outlier: 6.053A pdb=" N TRP U 113 " --> pdb=" O ILE U 8 " (cutoff:3.500A) removed outlier: 6.215A pdb=" N ILE U 8 " --> pdb=" O TRP U 113 " (cutoff:3.500A) removed outlier: 7.039A pdb=" N VAL U 6 " --> pdb=" O PRO U 115 " (cutoff:3.500A) Processing sheet with id=AC4, first strand: chain 'V' and resid 5 through 14 removed outlier: 12.433A pdb=" N THR V 71 " --> pdb=" O GLY V 50 " (cutoff:3.500A) removed outlier: 8.843A pdb=" N GLY V 50 " --> pdb=" O THR V 71 " (cutoff:3.500A) removed outlier: 5.224A pdb=" N ARG V 73 " --> pdb=" O GLN V 48 " (cutoff:3.500A) removed outlier: 3.622A pdb=" N GLY V 42 " --> pdb=" O PHE V 79 " (cutoff:3.500A) removed outlier: 6.506A pdb=" N PHE V 43 " --> pdb=" O GLU V 298 " (cutoff:3.500A) removed outlier: 4.785A pdb=" N GLU V 298 " --> pdb=" O PHE V 43 " (cutoff:3.500A) removed outlier: 7.011A pdb=" N ASN V 45 " --> pdb=" O MET V 296 " (cutoff:3.500A) removed outlier: 6.651A pdb=" N ILE V 292 " --> pdb=" O ILE V 49 " (cutoff:3.500A) removed outlier: 5.015A pdb=" N ILE V 51 " --> pdb=" O ILE V 290 " (cutoff:3.500A) removed outlier: 7.797A pdb=" N ILE V 290 " --> pdb=" O ILE V 51 " (cutoff:3.500A) removed outlier: 6.654A pdb=" N SER V 167 " --> pdb=" O VAL V 285 " (cutoff:3.500A) removed outlier: 4.672A pdb=" N GLY V 287 " --> pdb=" O GLU V 165 " (cutoff:3.500A) removed outlier: 8.271A pdb=" N GLU V 165 " --> pdb=" O GLY V 287 " (cutoff:3.500A) removed outlier: 6.040A pdb=" N TYR V 289 " --> pdb=" O PHE V 163 " (cutoff:3.500A) removed outlier: 6.081A pdb=" N PHE V 163 " --> pdb=" O TYR V 289 " (cutoff:3.500A) removed outlier: 6.128A pdb=" N ARG V 291 " --> pdb=" O VAL V 161 " (cutoff:3.500A) removed outlier: 6.226A pdb=" N VAL V 161 " --> pdb=" O ARG V 291 " (cutoff:3.500A) removed outlier: 5.568A pdb=" N GLN V 247 " --> pdb=" O GLU V 201 " (cutoff:3.500A) removed outlier: 4.067A pdb=" N GLY V 195 " --> pdb=" O GLU V 253 " (cutoff:3.500A) removed outlier: 6.834A pdb=" N ALA V 196 " --> pdb=" O ALA V 122 " (cutoff:3.500A) removed outlier: 4.670A pdb=" N ALA V 122 " --> pdb=" O ALA V 196 " (cutoff:3.500A) removed outlier: 6.553A pdb=" N VAL V 198 " --> pdb=" O ILE V 120 " (cutoff:3.500A) removed outlier: 6.719A pdb=" N ILE V 116 " --> pdb=" O ILE V 202 " (cutoff:3.500A) removed outlier: 5.359A pdb=" N VAL V 204 " --> pdb=" O GLU V 114 " (cutoff:3.500A) removed outlier: 7.655A pdb=" N GLU V 114 " --> pdb=" O VAL V 204 " (cutoff:3.500A) removed outlier: 6.542A pdb=" N GLU V 12 " --> pdb=" O ILE V 109 " (cutoff:3.500A) removed outlier: 5.334A pdb=" N GLY V 111 " --> pdb=" O MET V 10 " (cutoff:3.500A) removed outlier: 8.500A pdb=" N MET V 10 " --> pdb=" O GLY V 111 " (cutoff:3.500A) removed outlier: 6.052A pdb=" N TRP V 113 " --> pdb=" O ILE V 8 " (cutoff:3.500A) removed outlier: 6.214A pdb=" N ILE V 8 " --> pdb=" O TRP V 113 " (cutoff:3.500A) removed outlier: 7.038A pdb=" N VAL V 6 " --> pdb=" O PRO V 115 " (cutoff:3.500A) Processing sheet with id=AC5, first strand: chain 'W' and resid 5 through 14 removed outlier: 12.433A pdb=" N THR W 71 " --> pdb=" O GLY W 50 " (cutoff:3.500A) removed outlier: 8.842A pdb=" N GLY W 50 " --> pdb=" O THR W 71 " (cutoff:3.500A) removed outlier: 5.224A pdb=" N ARG W 73 " --> pdb=" O GLN W 48 " (cutoff:3.500A) removed outlier: 3.622A pdb=" N GLY W 42 " --> pdb=" O PHE W 79 " (cutoff:3.500A) removed outlier: 6.506A pdb=" N PHE W 43 " --> pdb=" O GLU W 298 " (cutoff:3.500A) removed outlier: 4.785A pdb=" N GLU W 298 " --> pdb=" O PHE W 43 " (cutoff:3.500A) removed outlier: 7.010A pdb=" N ASN W 45 " --> pdb=" O MET W 296 " (cutoff:3.500A) removed outlier: 6.651A pdb=" N ILE W 292 " --> pdb=" O ILE W 49 " (cutoff:3.500A) removed outlier: 5.015A pdb=" N ILE W 51 " --> pdb=" O ILE W 290 " (cutoff:3.500A) removed outlier: 7.798A pdb=" N ILE W 290 " --> pdb=" O ILE W 51 " (cutoff:3.500A) removed outlier: 6.654A pdb=" N SER W 167 " --> pdb=" O VAL W 285 " (cutoff:3.500A) removed outlier: 4.672A pdb=" N GLY W 287 " --> pdb=" O GLU W 165 " (cutoff:3.500A) removed outlier: 8.271A pdb=" N GLU W 165 " --> pdb=" O GLY W 287 " (cutoff:3.500A) removed outlier: 6.039A pdb=" N TYR W 289 " --> pdb=" O PHE W 163 " (cutoff:3.500A) removed outlier: 6.081A pdb=" N PHE W 163 " --> pdb=" O TYR W 289 " (cutoff:3.500A) removed outlier: 6.127A pdb=" N ARG W 291 " --> pdb=" O VAL W 161 " (cutoff:3.500A) removed outlier: 6.226A pdb=" N VAL W 161 " --> pdb=" O ARG W 291 " (cutoff:3.500A) removed outlier: 5.568A pdb=" N GLN W 247 " --> pdb=" O GLU W 201 " (cutoff:3.500A) removed outlier: 4.067A pdb=" N GLY W 195 " --> pdb=" O GLU W 253 " (cutoff:3.500A) removed outlier: 6.835A pdb=" N ALA W 196 " --> pdb=" O ALA W 122 " (cutoff:3.500A) removed outlier: 4.671A pdb=" N ALA W 122 " --> pdb=" O ALA W 196 " (cutoff:3.500A) removed outlier: 6.553A pdb=" N VAL W 198 " --> pdb=" O ILE W 120 " (cutoff:3.500A) removed outlier: 6.717A pdb=" N ILE W 116 " --> pdb=" O ILE W 202 " (cutoff:3.500A) removed outlier: 5.359A pdb=" N VAL W 204 " --> pdb=" O GLU W 114 " (cutoff:3.500A) removed outlier: 7.654A pdb=" N GLU W 114 " --> pdb=" O VAL W 204 " (cutoff:3.500A) removed outlier: 6.542A pdb=" N GLU W 12 " --> pdb=" O ILE W 109 " (cutoff:3.500A) removed outlier: 5.334A pdb=" N GLY W 111 " --> pdb=" O MET W 10 " (cutoff:3.500A) removed outlier: 8.500A pdb=" N MET W 10 " --> pdb=" O GLY W 111 " (cutoff:3.500A) removed outlier: 6.052A pdb=" N TRP W 113 " --> pdb=" O ILE W 8 " (cutoff:3.500A) removed outlier: 6.215A pdb=" N ILE W 8 " --> pdb=" O TRP W 113 " (cutoff:3.500A) removed outlier: 7.038A pdb=" N VAL W 6 " --> pdb=" O PRO W 115 " (cutoff:3.500A) Processing sheet with id=AC6, first strand: chain 'X' and resid 5 through 14 removed outlier: 12.433A pdb=" N THR X 71 " --> pdb=" O GLY X 50 " (cutoff:3.500A) removed outlier: 8.841A pdb=" N GLY X 50 " --> pdb=" O THR X 71 " (cutoff:3.500A) removed outlier: 5.223A pdb=" N ARG X 73 " --> pdb=" O GLN X 48 " (cutoff:3.500A) removed outlier: 3.622A pdb=" N GLY X 42 " --> pdb=" O PHE X 79 " (cutoff:3.500A) removed outlier: 6.506A pdb=" N PHE X 43 " --> pdb=" O GLU X 298 " (cutoff:3.500A) removed outlier: 4.785A pdb=" N GLU X 298 " --> pdb=" O PHE X 43 " (cutoff:3.500A) removed outlier: 7.011A pdb=" N ASN X 45 " --> pdb=" O MET X 296 " (cutoff:3.500A) removed outlier: 6.650A pdb=" N ILE X 292 " --> pdb=" O ILE X 49 " (cutoff:3.500A) removed outlier: 5.014A pdb=" N ILE X 51 " --> pdb=" O ILE X 290 " (cutoff:3.500A) removed outlier: 7.798A pdb=" N ILE X 290 " --> pdb=" O ILE X 51 " (cutoff:3.500A) removed outlier: 6.654A pdb=" N SER X 167 " --> pdb=" O VAL X 285 " (cutoff:3.500A) removed outlier: 4.671A pdb=" N GLY X 287 " --> pdb=" O GLU X 165 " (cutoff:3.500A) removed outlier: 8.271A pdb=" N GLU X 165 " --> pdb=" O GLY X 287 " (cutoff:3.500A) removed outlier: 6.040A pdb=" N TYR X 289 " --> pdb=" O PHE X 163 " (cutoff:3.500A) removed outlier: 6.081A pdb=" N PHE X 163 " --> pdb=" O TYR X 289 " (cutoff:3.500A) removed outlier: 6.127A pdb=" N ARG X 291 " --> pdb=" O VAL X 161 " (cutoff:3.500A) removed outlier: 6.226A pdb=" N VAL X 161 " --> pdb=" O ARG X 291 " (cutoff:3.500A) removed outlier: 5.414A pdb=" N GLN X 247 " --> pdb=" O GLU X 201 " (cutoff:3.500A) removed outlier: 4.067A pdb=" N GLY X 195 " --> pdb=" O GLU X 253 " (cutoff:3.500A) removed outlier: 6.835A pdb=" N ALA X 196 " --> pdb=" O ALA X 122 " (cutoff:3.500A) removed outlier: 4.671A pdb=" N ALA X 122 " --> pdb=" O ALA X 196 " (cutoff:3.500A) removed outlier: 6.554A pdb=" N VAL X 198 " --> pdb=" O ILE X 120 " (cutoff:3.500A) removed outlier: 6.718A pdb=" N ILE X 116 " --> pdb=" O ILE X 202 " (cutoff:3.500A) removed outlier: 5.359A pdb=" N VAL X 204 " --> pdb=" O GLU X 114 " (cutoff:3.500A) removed outlier: 7.655A pdb=" N GLU X 114 " --> pdb=" O VAL X 204 " (cutoff:3.500A) removed outlier: 6.541A pdb=" N GLU X 12 " --> pdb=" O ILE X 109 " (cutoff:3.500A) removed outlier: 5.334A pdb=" N GLY X 111 " --> pdb=" O MET X 10 " (cutoff:3.500A) removed outlier: 8.500A pdb=" N MET X 10 " --> pdb=" O GLY X 111 " (cutoff:3.500A) removed outlier: 6.052A pdb=" N TRP X 113 " --> pdb=" O ILE X 8 " (cutoff:3.500A) removed outlier: 6.215A pdb=" N ILE X 8 " --> pdb=" O TRP X 113 " (cutoff:3.500A) removed outlier: 7.039A pdb=" N VAL X 6 " --> pdb=" O PRO X 115 " (cutoff:3.500A) 2376 hydrogen bonds defined for protein. 6864 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: 23.54 Time building geometry restraints manager: 12.72 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.21 - 1.39: 25080 1.39 - 1.57: 35304 1.57 - 1.75: 0 1.75 - 1.93: 912 1.93 - 2.11: 48 Bond restraints: 61344 Sorted by residual: bond pdb=" N THR F 244 " pdb=" CA THR F 244 " ideal model delta sigma weight residual 1.462 1.497 -0.034 7.70e-03 1.69e+04 2.00e+01 bond pdb=" N THR B 244 " pdb=" CA THR B 244 " ideal model delta sigma weight residual 1.462 1.496 -0.034 7.70e-03 1.69e+04 1.97e+01 bond pdb=" N THR C 244 " pdb=" CA THR C 244 " ideal model delta sigma weight residual 1.462 1.496 -0.034 7.70e-03 1.69e+04 1.96e+01 bond pdb=" N THR E 244 " pdb=" CA THR E 244 " ideal model delta sigma weight residual 1.462 1.496 -0.033 7.70e-03 1.69e+04 1.89e+01 bond pdb=" N THR P 244 " pdb=" CA THR P 244 " ideal model delta sigma weight residual 1.462 1.496 -0.033 7.70e-03 1.69e+04 1.88e+01 ... (remaining 61339 not shown) Histogram of bond angle deviations from ideal: 0.00 - 2.35: 81192 2.35 - 4.69: 1801 4.69 - 7.03: 166 7.03 - 9.38: 21 9.38 - 11.72: 28 Bond angle restraints: 83208 Sorted by residual: angle pdb=" N PRO G 245 " pdb=" CA PRO G 245 " pdb=" C PRO G 245 " ideal model delta sigma weight residual 110.80 99.88 10.92 1.51e+00 4.39e-01 5.23e+01 angle pdb=" C TRP J 113 " pdb=" N GLU J 114 " pdb=" CA GLU J 114 " ideal model delta sigma weight residual 123.30 113.11 10.19 1.44e+00 4.82e-01 5.01e+01 angle pdb=" C TRP I 113 " pdb=" N GLU I 114 " pdb=" CA GLU I 114 " ideal model delta sigma weight residual 123.30 113.11 10.19 1.44e+00 4.82e-01 5.01e+01 angle pdb=" C TRP K 113 " pdb=" N GLU K 114 " pdb=" CA GLU K 114 " ideal model delta sigma weight residual 123.30 113.11 10.19 1.44e+00 4.82e-01 5.01e+01 angle pdb=" C TRP W 113 " pdb=" N GLU W 114 " pdb=" CA GLU W 114 " ideal model delta sigma weight residual 123.30 113.11 10.19 1.44e+00 4.82e-01 5.01e+01 ... (remaining 83203 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.99: 33042 17.99 - 35.98: 2418 35.98 - 53.98: 694 53.98 - 71.97: 313 71.97 - 89.96: 85 Dihedral angle restraints: 36552 sinusoidal: 15048 harmonic: 21504 Sorted by residual: dihedral pdb=" C THR L 244 " pdb=" N THR L 244 " pdb=" CA THR L 244 " pdb=" CB THR L 244 " ideal model delta harmonic sigma weight residual -122.00 -144.17 22.17 0 2.50e+00 1.60e-01 7.87e+01 dihedral pdb=" N THR L 244 " pdb=" C THR L 244 " pdb=" CA THR L 244 " pdb=" CB THR L 244 " ideal model delta harmonic sigma weight residual 123.40 141.17 -17.77 0 2.50e+00 1.60e-01 5.05e+01 dihedral pdb=" C THR X 244 " pdb=" N THR X 244 " pdb=" CA THR X 244 " pdb=" CB THR X 244 " ideal model delta harmonic sigma weight residual -122.00 -134.61 12.61 0 2.50e+00 1.60e-01 2.54e+01 ... (remaining 36549 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.153: 8640 0.153 - 0.306: 85 0.306 - 0.459: 10 0.459 - 0.612: 0 0.612 - 0.764: 1 Chirality restraints: 8736 Sorted by residual: chirality pdb=" CA THR L 244 " pdb=" N THR L 244 " pdb=" C THR L 244 " pdb=" CB THR L 244 " both_signs ideal model delta sigma weight residual False 2.53 1.76 0.76 2.00e-01 2.50e+01 1.46e+01 chirality pdb=" CA THR X 244 " pdb=" N THR X 244 " pdb=" C THR X 244 " pdb=" CB THR X 244 " both_signs ideal model delta sigma weight residual False 2.53 2.18 0.35 2.00e-01 2.50e+01 3.03e+00 chirality pdb=" CA THR P 244 " pdb=" N THR P 244 " pdb=" C THR P 244 " pdb=" CB THR P 244 " both_signs ideal model delta sigma weight residual False 2.53 2.18 0.34 2.00e-01 2.50e+01 2.94e+00 ... (remaining 8733 not shown) Planarity restraints: 10680 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CA TRP E 113 " -0.017 2.00e-02 2.50e+03 3.49e-02 1.22e+01 pdb=" C TRP E 113 " 0.060 2.00e-02 2.50e+03 pdb=" O TRP E 113 " -0.023 2.00e-02 2.50e+03 pdb=" N GLU E 114 " -0.020 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA TRP R 113 " -0.017 2.00e-02 2.50e+03 3.48e-02 1.21e+01 pdb=" C TRP R 113 " 0.060 2.00e-02 2.50e+03 pdb=" O TRP R 113 " -0.023 2.00e-02 2.50e+03 pdb=" N GLU R 114 " -0.020 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA TRP K 113 " 0.017 2.00e-02 2.50e+03 3.48e-02 1.21e+01 pdb=" C TRP K 113 " -0.060 2.00e-02 2.50e+03 pdb=" O TRP K 113 " 0.023 2.00e-02 2.50e+03 pdb=" N GLU K 114 " 0.020 2.00e-02 2.50e+03 ... (remaining 10677 not shown) Histogram of nonbonded interaction distances: 2.24 - 2.77: 12446 2.77 - 3.30: 51519 3.30 - 3.84: 100753 3.84 - 4.37: 128895 4.37 - 4.90: 218200 Nonbonded interactions: 511813 Sorted by model distance: nonbonded pdb="FE FE C 401 " pdb=" O HOH C 501 " model vdw 2.241 2.260 nonbonded pdb="FE FE B 401 " pdb=" O HOH B 501 " model vdw 2.241 2.260 nonbonded pdb="FE FE A 401 " pdb=" O HOH A 501 " model vdw 2.241 2.260 nonbonded pdb="FE FE P 401 " pdb=" O HOH P 501 " model vdw 2.241 2.260 nonbonded pdb="FE FE S 401 " pdb=" O HOH S 501 " model vdw 2.241 2.260 ... (remaining 511808 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Time spend for trying shortcut: 0.00 Found NCS groups: ncs_group { reference = (chain 'A' and (resid 2 through 30 or resid 32 through 68 or resid 70 through 94 \ or resid 96 through 159 or resid 161 through 166 or resid 168 through 177 or re \ sid 179 through 181 or resid 183 through 209 or resid 211 through 248 or resid 2 \ 50 through 308 or resid 401)) selection = (chain 'B' and (resid 2 through 30 or resid 32 through 68 or resid 70 through 94 \ or resid 96 through 159 or resid 161 through 166 or resid 168 through 177 or re \ sid 179 through 181 or resid 183 through 209 or resid 211 through 248 or resid 2 \ 50 through 308 or resid 401)) selection = (chain 'C' and (resid 2 through 30 or resid 32 through 68 or resid 70 through 94 \ or resid 96 through 159 or resid 161 through 166 or resid 168 through 177 or re \ sid 179 through 181 or resid 183 through 209 or resid 211 through 248 or resid 2 \ 50 through 308 or resid 401)) selection = (chain 'D' and (resid 2 through 30 or resid 32 through 68 or resid 70 through 94 \ or resid 96 through 159 or resid 161 through 166 or resid 168 through 177 or re \ sid 179 through 181 or resid 183 through 209 or resid 211 through 248 or resid 2 \ 50 through 308 or resid 401)) selection = (chain 'E' and (resid 2 through 30 or resid 32 through 68 or resid 70 through 94 \ or resid 96 through 159 or resid 161 through 166 or resid 168 through 177 or re \ sid 179 through 181 or resid 183 through 209 or resid 211 through 248 or resid 2 \ 50 through 308 or resid 401)) selection = (chain 'F' and (resid 2 through 30 or resid 32 through 68 or resid 70 through 94 \ or resid 96 through 159 or resid 161 through 166 or resid 168 through 177 or re \ sid 179 through 181 or resid 183 through 209 or resid 211 through 248 or resid 2 \ 50 through 308 or resid 401)) selection = (chain 'G' and (resid 2 through 30 or resid 32 through 68 or resid 70 through 94 \ or resid 96 through 159 or resid 161 through 166 or resid 168 through 177 or re \ sid 179 through 181 or resid 183 through 209 or resid 211 through 248 or resid 2 \ 50 through 308 or resid 401)) selection = (chain 'H' and (resid 2 through 30 or resid 32 through 68 or resid 70 through 94 \ or resid 96 through 159 or resid 161 through 166 or resid 168 through 177 or re \ sid 179 through 181 or resid 183 through 209 or resid 211 through 248 or resid 2 \ 50 through 308 or resid 401)) selection = (chain 'I' and (resid 2 through 30 or resid 32 through 68 or resid 70 through 94 \ or resid 96 through 159 or resid 161 through 166 or resid 168 through 177 or re \ sid 179 through 181 or resid 183 through 209 or resid 211 through 248 or resid 2 \ 50 through 308 or resid 401)) selection = (chain 'J' and (resid 2 through 30 or resid 32 through 68 or resid 70 through 94 \ or resid 96 through 159 or resid 161 through 166 or resid 168 through 177 or re \ sid 179 through 181 or resid 183 through 209 or resid 211 through 248 or resid 2 \ 50 through 308 or resid 401)) selection = (chain 'K' and (resid 2 through 30 or resid 32 through 68 or resid 70 through 94 \ or resid 96 through 159 or resid 161 through 166 or resid 168 through 177 or re \ sid 179 through 181 or resid 183 through 209 or resid 211 through 248 or resid 2 \ 50 through 308 or resid 401)) selection = (chain 'L' and (resid 2 through 30 or resid 32 through 68 or resid 70 through 94 \ or resid 96 through 159 or resid 161 through 166 or resid 168 through 177 or re \ sid 179 through 181 or resid 183 through 209 or resid 211 through 248 or resid 2 \ 50 through 308 or resid 401)) selection = (chain 'M' and (resid 2 through 30 or resid 32 through 68 or resid 70 through 94 \ or resid 96 through 159 or resid 161 through 166 or resid 168 through 177 or re \ sid 179 through 181 or resid 183 through 209 or resid 211 through 248 or resid 2 \ 50 through 308 or resid 401)) selection = (chain 'N' and (resid 2 through 30 or resid 32 through 68 or resid 70 through 94 \ or resid 96 through 159 or resid 161 through 166 or resid 168 through 177 or re \ sid 179 through 181 or resid 183 through 209 or resid 211 through 248 or resid 2 \ 50 through 308 or resid 401)) selection = (chain 'O' and (resid 2 through 30 or resid 32 through 68 or resid 70 through 94 \ or resid 96 through 159 or resid 161 through 166 or resid 168 through 177 or re \ sid 179 through 181 or resid 183 through 209 or resid 211 through 248 or resid 2 \ 50 through 308 or resid 401)) selection = (chain 'P' and (resid 2 through 30 or resid 32 through 68 or resid 70 through 94 \ or resid 96 through 159 or resid 161 through 166 or resid 168 through 177 or re \ sid 179 through 181 or resid 183 through 209 or resid 211 through 248 or resid 2 \ 50 through 308 or resid 401)) selection = (chain 'Q' and (resid 2 through 30 or resid 32 through 68 or resid 70 through 94 \ or resid 96 through 159 or resid 161 through 166 or resid 168 through 177 or re \ sid 179 through 181 or resid 183 through 209 or resid 211 through 248 or resid 2 \ 50 through 308 or resid 401)) selection = (chain 'R' and (resid 2 through 30 or resid 32 through 68 or resid 70 through 94 \ or resid 96 through 159 or resid 161 through 166 or resid 168 through 177 or re \ sid 179 through 181 or resid 183 through 209 or resid 211 through 248 or resid 2 \ 50 through 308 or resid 401)) selection = (chain 'S' and (resid 2 through 30 or resid 32 through 68 or resid 70 through 94 \ or resid 96 through 159 or resid 161 through 166 or resid 168 through 177 or re \ sid 179 through 181 or resid 183 through 209 or resid 211 through 248 or resid 2 \ 50 through 308 or resid 401)) selection = (chain 'T' and (resid 2 through 30 or resid 32 through 68 or resid 70 through 94 \ or resid 96 through 159 or resid 161 through 166 or resid 168 through 177 or re \ sid 179 through 181 or resid 183 through 209 or resid 211 through 248 or resid 2 \ 50 through 308 or resid 401)) selection = (chain 'U' and (resid 2 through 30 or resid 32 through 68 or resid 70 through 94 \ or resid 96 through 159 or resid 161 through 166 or resid 168 through 177 or re \ sid 179 through 181 or resid 183 through 209 or resid 211 through 248 or resid 2 \ 50 through 308 or resid 401)) selection = (chain 'V' and (resid 2 through 30 or resid 32 through 68 or resid 70 through 94 \ or resid 96 through 159 or resid 161 through 166 or resid 168 through 177 or re \ sid 179 through 181 or resid 183 through 209 or resid 211 through 248 or resid 2 \ 50 through 308 or resid 401)) selection = (chain 'W' and (resid 2 through 30 or resid 32 through 68 or resid 70 through 94 \ or resid 96 through 159 or resid 161 through 166 or resid 168 through 177 or re \ sid 179 through 181 or resid 183 through 209 or resid 211 through 248 or resid 2 \ 50 through 308 or resid 401)) selection = (chain 'X' and (resid 2 through 30 or resid 32 through 68 or resid 70 through 94 \ or resid 96 through 159 or resid 161 through 166 or resid 168 through 177 or re \ sid 179 through 181 or resid 183 through 209 or resid 211 through 248 or resid 2 \ 50 through 308 or resid 401)) } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=0.32 max=1.00 mean=0.99 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as individual isotropic Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 2.420 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.080 Extract box with map and model: 1.730 Check model and map are aligned: 0.380 Set scattering table: 0.430 Process input model: 132.850 Find NCS groups from input model: 2.990 Set up NCS constraints: 0.340 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.020 Load rotamer database and sin/cos tables:11.480 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 152.720 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8036 moved from start: 0.0000 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.008 0.068 61344 Z= 0.486 Angle : 0.839 11.725 83208 Z= 0.508 Chirality : 0.058 0.764 8736 Planarity : 0.006 0.037 10680 Dihedral : 15.859 89.960 22776 Min Nonbonded Distance : 2.241 Molprobity Statistics. All-atom Clashscore : 6.77 Ramachandran Plot: Outliers : 0.01 % Allowed : 3.79 % Favored : 96.19 % Rotamer: Outliers : 6.86 % Allowed : 8.80 % Favored : 84.34 % Cbeta Deviations : 0.17 % Peptide Plane: Cis-proline : 9.52 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.46 (0.08), residues: 7248 helix: -1.98 (0.09), residues: 2376 sheet: 0.04 (0.11), residues: 1896 loop : -2.40 (0.09), residues: 2976 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.002 TRP I 83 HIS 0.008 0.002 HIS X 251 PHE 0.018 0.003 PHE S 163 TYR 0.016 0.002 TYR E 117 ARG 0.003 0.001 BARG I 182 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 14496 Ramachandran restraints generated. 7248 Oldfield, 0 Emsley, 7248 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 14496 Ramachandran restraints generated. 7248 Oldfield, 0 Emsley, 7248 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1605 residues out of total 6240 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 441 poor density : 1164 time to evaluate : 5.110 Fit side-chains REVERT: A 51 ILE cc_start: 0.9437 (OUTLIER) cc_final: 0.9171 (mt) REVERT: A 88 GLU cc_start: 0.8112 (OUTLIER) cc_final: 0.7347 (mp0) REVERT: A 108 MET cc_start: 0.8264 (mtm) cc_final: 0.7757 (ttm) REVERT: B 51 ILE cc_start: 0.9438 (OUTLIER) cc_final: 0.9171 (mt) REVERT: B 88 GLU cc_start: 0.8111 (OUTLIER) cc_final: 0.7348 (mp0) REVERT: B 108 MET cc_start: 0.8259 (mtm) cc_final: 0.7750 (ttm) REVERT: C 51 ILE cc_start: 0.9437 (OUTLIER) cc_final: 0.9172 (mt) REVERT: C 88 GLU cc_start: 0.8105 (OUTLIER) cc_final: 0.7343 (mp0) REVERT: C 108 MET cc_start: 0.8260 (mtm) cc_final: 0.7744 (ttm) REVERT: D 51 ILE cc_start: 0.9431 (OUTLIER) cc_final: 0.9162 (mt) REVERT: D 88 GLU cc_start: 0.8079 (OUTLIER) cc_final: 0.7365 (mp0) REVERT: D 108 MET cc_start: 0.8266 (mtm) cc_final: 0.7752 (ttm) REVERT: E 51 ILE cc_start: 0.9434 (OUTLIER) cc_final: 0.9166 (mt) REVERT: E 88 GLU cc_start: 0.8082 (OUTLIER) cc_final: 0.7369 (mp0) REVERT: E 108 MET cc_start: 0.8262 (mtm) cc_final: 0.7752 (ttm) REVERT: F 51 ILE cc_start: 0.9436 (OUTLIER) cc_final: 0.9171 (mt) REVERT: F 88 GLU cc_start: 0.8107 (OUTLIER) cc_final: 0.7374 (mp0) REVERT: F 108 MET cc_start: 0.8260 (mtm) cc_final: 0.7747 (ttm) REVERT: G 51 ILE cc_start: 0.9434 (OUTLIER) cc_final: 0.9164 (mt) REVERT: G 88 GLU cc_start: 0.8085 (OUTLIER) cc_final: 0.7339 (mp0) REVERT: G 108 MET cc_start: 0.8263 (mtm) cc_final: 0.7756 (ttm) REVERT: H 51 ILE cc_start: 0.9434 (OUTLIER) cc_final: 0.9166 (mt) REVERT: H 88 GLU cc_start: 0.8080 (OUTLIER) cc_final: 0.7367 (mp0) REVERT: H 108 MET cc_start: 0.8263 (mtm) cc_final: 0.7754 (ttm) REVERT: I 51 ILE cc_start: 0.9430 (OUTLIER) cc_final: 0.9165 (mt) REVERT: I 88 GLU cc_start: 0.8103 (OUTLIER) cc_final: 0.7374 (mp0) REVERT: I 108 MET cc_start: 0.8258 (mtm) cc_final: 0.7738 (ttm) REVERT: J 51 ILE cc_start: 0.9429 (OUTLIER) cc_final: 0.9164 (mt) REVERT: J 88 GLU cc_start: 0.8101 (OUTLIER) cc_final: 0.7374 (mp0) REVERT: J 108 MET cc_start: 0.8257 (mtm) cc_final: 0.7735 (ttm) REVERT: K 51 ILE cc_start: 0.9430 (OUTLIER) cc_final: 0.9166 (mt) REVERT: K 88 GLU cc_start: 0.8106 (OUTLIER) cc_final: 0.7376 (mp0) REVERT: K 108 MET cc_start: 0.8262 (mtm) cc_final: 0.7744 (ttm) REVERT: L 51 ILE cc_start: 0.9437 (OUTLIER) cc_final: 0.9172 (mt) REVERT: L 88 GLU cc_start: 0.8104 (OUTLIER) cc_final: 0.7371 (mp0) REVERT: L 108 MET cc_start: 0.8250 (mtm) cc_final: 0.7737 (ttm) REVERT: M 51 ILE cc_start: 0.9436 (OUTLIER) cc_final: 0.9166 (mt) REVERT: M 88 GLU cc_start: 0.8080 (OUTLIER) cc_final: 0.7335 (mp0) REVERT: M 108 MET cc_start: 0.8262 (mtm) cc_final: 0.7749 (ttm) REVERT: N 51 ILE cc_start: 0.9437 (OUTLIER) cc_final: 0.9168 (mt) REVERT: N 88 GLU cc_start: 0.8080 (OUTLIER) cc_final: 0.7362 (mp0) REVERT: N 108 MET cc_start: 0.8262 (mtm) cc_final: 0.7746 (ttm) REVERT: O 51 ILE cc_start: 0.9432 (OUTLIER) cc_final: 0.9166 (mt) REVERT: O 88 GLU cc_start: 0.8081 (OUTLIER) cc_final: 0.7368 (mp0) REVERT: O 108 MET cc_start: 0.8263 (mtm) cc_final: 0.7759 (ttm) REVERT: P 51 ILE cc_start: 0.9438 (OUTLIER) cc_final: 0.9171 (mt) REVERT: P 88 GLU cc_start: 0.8107 (OUTLIER) cc_final: 0.7373 (mp0) REVERT: P 108 MET cc_start: 0.8264 (mtm) cc_final: 0.7754 (ttm) REVERT: Q 51 ILE cc_start: 0.9435 (OUTLIER) cc_final: 0.9168 (mt) REVERT: Q 88 GLU cc_start: 0.8080 (OUTLIER) cc_final: 0.7362 (mp0) REVERT: Q 108 MET cc_start: 0.8260 (mtm) cc_final: 0.7747 (ttm) REVERT: R 51 ILE cc_start: 0.9436 (OUTLIER) cc_final: 0.9172 (mt) REVERT: R 88 GLU cc_start: 0.8083 (OUTLIER) cc_final: 0.7367 (mp0) REVERT: R 108 MET cc_start: 0.8262 (mtm) cc_final: 0.7761 (ttm) REVERT: S 51 ILE cc_start: 0.9437 (OUTLIER) cc_final: 0.9169 (mt) REVERT: S 88 GLU cc_start: 0.8109 (OUTLIER) cc_final: 0.7372 (mp0) REVERT: S 108 MET cc_start: 0.8258 (mtm) cc_final: 0.7750 (ttm) REVERT: T 51 ILE cc_start: 0.9436 (OUTLIER) cc_final: 0.9168 (mt) REVERT: T 88 GLU cc_start: 0.8080 (OUTLIER) cc_final: 0.7334 (mp0) REVERT: T 108 MET cc_start: 0.8262 (mtm) cc_final: 0.7748 (ttm) REVERT: U 51 ILE cc_start: 0.9437 (OUTLIER) cc_final: 0.9169 (mt) REVERT: U 88 GLU cc_start: 0.8109 (OUTLIER) cc_final: 0.7375 (mp0) REVERT: U 108 MET cc_start: 0.8261 (mtm) cc_final: 0.7754 (ttm) REVERT: V 51 ILE cc_start: 0.9435 (OUTLIER) cc_final: 0.9166 (mt) REVERT: V 88 GLU cc_start: 0.8080 (OUTLIER) cc_final: 0.7336 (mp0) REVERT: V 108 MET cc_start: 0.8263 (mtm) cc_final: 0.7750 (ttm) REVERT: W 51 ILE cc_start: 0.9436 (OUTLIER) cc_final: 0.9170 (mt) REVERT: W 88 GLU cc_start: 0.8081 (OUTLIER) cc_final: 0.7366 (mp0) REVERT: W 108 MET cc_start: 0.8257 (mtm) cc_final: 0.7743 (ttm) REVERT: X 51 ILE cc_start: 0.9431 (OUTLIER) cc_final: 0.9166 (mt) REVERT: X 88 GLU cc_start: 0.8081 (OUTLIER) cc_final: 0.7368 (mp0) REVERT: X 108 MET cc_start: 0.8262 (mtm) cc_final: 0.7750 (ttm) outliers start: 441 outliers final: 240 residues processed: 1532 average time/residue: 1.3143 time to fit residues: 2609.7858 Evaluate side-chains 1372 residues out of total 6240 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 288 poor density : 1084 time to evaluate : 5.071 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 6 VAL Chi-restraints excluded: chain A residue 51 ILE Chi-restraints excluded: chain A residue 66 THR Chi-restraints excluded: chain A residue 68 GLU Chi-restraints excluded: chain A residue 78 THR Chi-restraints excluded: chain A residue 88 GLU Chi-restraints excluded: chain A residue 90 HIS Chi-restraints excluded: chain A residue 132 ASP Chi-restraints excluded: chain A residue 136 VAL Chi-restraints excluded: chain A residue 221 LEU Chi-restraints excluded: chain A residue 257 THR Chi-restraints excluded: chain A residue 300 THR Chi-restraints excluded: chain B residue 6 VAL Chi-restraints excluded: chain B residue 51 ILE Chi-restraints excluded: chain B residue 66 THR Chi-restraints excluded: chain B residue 68 GLU Chi-restraints excluded: chain B residue 78 THR Chi-restraints excluded: chain B residue 88 GLU Chi-restraints excluded: chain B residue 90 HIS Chi-restraints excluded: chain B residue 132 ASP Chi-restraints excluded: chain B residue 136 VAL Chi-restraints excluded: chain B residue 221 LEU Chi-restraints excluded: chain B residue 257 THR Chi-restraints excluded: chain B residue 300 THR Chi-restraints excluded: chain C residue 6 VAL Chi-restraints excluded: chain C residue 51 ILE Chi-restraints excluded: chain C residue 66 THR Chi-restraints excluded: chain C residue 68 GLU Chi-restraints excluded: chain C residue 78 THR Chi-restraints excluded: chain C residue 88 GLU Chi-restraints excluded: chain C residue 90 HIS Chi-restraints excluded: chain C residue 132 ASP Chi-restraints excluded: chain C residue 136 VAL Chi-restraints excluded: chain C residue 221 LEU Chi-restraints excluded: chain C residue 257 THR Chi-restraints excluded: chain C residue 300 THR Chi-restraints excluded: chain D residue 6 VAL Chi-restraints excluded: chain D residue 51 ILE Chi-restraints excluded: chain D residue 66 THR Chi-restraints excluded: chain D residue 68 GLU Chi-restraints excluded: chain D residue 78 THR Chi-restraints excluded: chain D residue 88 GLU Chi-restraints excluded: chain D residue 90 HIS Chi-restraints excluded: chain D residue 132 ASP Chi-restraints excluded: chain D residue 136 VAL Chi-restraints excluded: chain D residue 221 LEU Chi-restraints excluded: chain D residue 257 THR Chi-restraints excluded: chain D residue 300 THR Chi-restraints excluded: chain E residue 6 VAL Chi-restraints excluded: chain E residue 51 ILE Chi-restraints excluded: chain E residue 66 THR Chi-restraints excluded: chain E residue 68 GLU Chi-restraints excluded: chain E residue 78 THR Chi-restraints excluded: chain E residue 88 GLU Chi-restraints excluded: chain E residue 90 HIS Chi-restraints excluded: chain E residue 132 ASP Chi-restraints excluded: chain E residue 136 VAL Chi-restraints excluded: chain E residue 221 LEU Chi-restraints excluded: chain E residue 257 THR Chi-restraints excluded: chain E residue 300 THR Chi-restraints excluded: chain F residue 6 VAL Chi-restraints excluded: chain F residue 51 ILE Chi-restraints excluded: chain F residue 66 THR Chi-restraints excluded: chain F residue 68 GLU Chi-restraints excluded: chain F residue 78 THR Chi-restraints excluded: chain F residue 88 GLU Chi-restraints excluded: chain F residue 90 HIS Chi-restraints excluded: chain F residue 132 ASP Chi-restraints excluded: chain F residue 136 VAL Chi-restraints excluded: chain F residue 221 LEU Chi-restraints excluded: chain F residue 257 THR Chi-restraints excluded: chain F residue 300 THR Chi-restraints excluded: chain G residue 6 VAL Chi-restraints excluded: chain G residue 51 ILE Chi-restraints excluded: chain G residue 66 THR Chi-restraints excluded: chain G residue 68 GLU Chi-restraints excluded: chain G residue 78 THR Chi-restraints excluded: chain G residue 88 GLU Chi-restraints excluded: chain G residue 90 HIS Chi-restraints excluded: chain G residue 132 ASP Chi-restraints excluded: chain G residue 136 VAL Chi-restraints excluded: chain G residue 221 LEU Chi-restraints excluded: chain G residue 257 THR Chi-restraints excluded: chain G residue 300 THR Chi-restraints excluded: chain H residue 6 VAL Chi-restraints excluded: chain H residue 51 ILE Chi-restraints excluded: chain H residue 66 THR Chi-restraints excluded: chain H residue 68 GLU Chi-restraints excluded: chain H residue 78 THR Chi-restraints excluded: chain H residue 88 GLU Chi-restraints excluded: chain H residue 90 HIS Chi-restraints excluded: chain H residue 132 ASP Chi-restraints excluded: chain H residue 136 VAL Chi-restraints excluded: chain H residue 221 LEU Chi-restraints excluded: chain H residue 257 THR Chi-restraints excluded: chain H residue 300 THR Chi-restraints excluded: chain I residue 6 VAL Chi-restraints excluded: chain I residue 51 ILE Chi-restraints excluded: chain I residue 66 THR Chi-restraints excluded: chain I residue 68 GLU Chi-restraints excluded: chain I residue 78 THR Chi-restraints excluded: chain I residue 88 GLU Chi-restraints excluded: chain I residue 90 HIS Chi-restraints excluded: chain I residue 132 ASP Chi-restraints excluded: chain I residue 136 VAL Chi-restraints excluded: chain I residue 221 LEU Chi-restraints excluded: chain I residue 257 THR Chi-restraints excluded: chain I residue 300 THR Chi-restraints excluded: chain J residue 6 VAL Chi-restraints excluded: chain J residue 51 ILE Chi-restraints excluded: chain J residue 66 THR Chi-restraints excluded: chain J residue 68 GLU Chi-restraints excluded: chain J residue 78 THR Chi-restraints excluded: chain J residue 88 GLU Chi-restraints excluded: chain J residue 90 HIS Chi-restraints excluded: chain J residue 132 ASP Chi-restraints excluded: chain J residue 136 VAL Chi-restraints excluded: chain J residue 221 LEU Chi-restraints excluded: chain J residue 257 THR Chi-restraints excluded: chain J residue 300 THR Chi-restraints excluded: chain K residue 6 VAL Chi-restraints excluded: chain K residue 51 ILE Chi-restraints excluded: chain K residue 66 THR Chi-restraints excluded: chain K residue 68 GLU Chi-restraints excluded: chain K residue 78 THR Chi-restraints excluded: chain K residue 88 GLU Chi-restraints excluded: chain K residue 90 HIS Chi-restraints excluded: chain K residue 132 ASP Chi-restraints excluded: chain K residue 136 VAL Chi-restraints excluded: chain K residue 221 LEU Chi-restraints excluded: chain K residue 257 THR Chi-restraints excluded: chain K residue 300 THR Chi-restraints excluded: chain L residue 6 VAL Chi-restraints excluded: chain L residue 51 ILE Chi-restraints excluded: chain L residue 66 THR Chi-restraints excluded: chain L residue 68 GLU Chi-restraints excluded: chain L residue 78 THR Chi-restraints excluded: chain L residue 88 GLU Chi-restraints excluded: chain L residue 90 HIS Chi-restraints excluded: chain L residue 132 ASP Chi-restraints excluded: chain L residue 136 VAL Chi-restraints excluded: chain L residue 221 LEU Chi-restraints excluded: chain L residue 257 THR Chi-restraints excluded: chain L residue 300 THR Chi-restraints excluded: chain M residue 6 VAL Chi-restraints excluded: chain M residue 51 ILE Chi-restraints excluded: chain M residue 66 THR Chi-restraints excluded: chain M residue 68 GLU Chi-restraints excluded: chain M residue 78 THR Chi-restraints excluded: chain M residue 88 GLU Chi-restraints excluded: chain M residue 90 HIS Chi-restraints excluded: chain M residue 132 ASP Chi-restraints excluded: chain M residue 136 VAL Chi-restraints excluded: chain M residue 221 LEU Chi-restraints excluded: chain M residue 257 THR Chi-restraints excluded: chain M residue 300 THR Chi-restraints excluded: chain N residue 6 VAL Chi-restraints excluded: chain N residue 51 ILE Chi-restraints excluded: chain N residue 66 THR Chi-restraints excluded: chain N residue 68 GLU Chi-restraints excluded: chain N residue 78 THR Chi-restraints excluded: chain N residue 88 GLU Chi-restraints excluded: chain N residue 90 HIS Chi-restraints excluded: chain N residue 132 ASP Chi-restraints excluded: chain N residue 136 VAL Chi-restraints excluded: chain N residue 221 LEU Chi-restraints excluded: chain N residue 257 THR Chi-restraints excluded: chain N residue 300 THR Chi-restraints excluded: chain O residue 6 VAL Chi-restraints excluded: chain O residue 51 ILE Chi-restraints excluded: chain O residue 66 THR Chi-restraints excluded: chain O residue 68 GLU Chi-restraints excluded: chain O residue 78 THR Chi-restraints excluded: chain O residue 88 GLU Chi-restraints excluded: chain O residue 90 HIS Chi-restraints excluded: chain O residue 132 ASP Chi-restraints excluded: chain O residue 136 VAL Chi-restraints excluded: chain O residue 221 LEU Chi-restraints excluded: chain O residue 257 THR Chi-restraints excluded: chain O residue 300 THR Chi-restraints excluded: chain P residue 6 VAL Chi-restraints excluded: chain P residue 51 ILE Chi-restraints excluded: chain P residue 66 THR Chi-restraints excluded: chain P residue 68 GLU Chi-restraints excluded: chain P residue 78 THR Chi-restraints excluded: chain P residue 88 GLU Chi-restraints excluded: chain P residue 90 HIS Chi-restraints excluded: chain P residue 132 ASP Chi-restraints excluded: chain P residue 136 VAL Chi-restraints excluded: chain P residue 221 LEU Chi-restraints excluded: chain P residue 257 THR Chi-restraints excluded: chain P residue 300 THR Chi-restraints excluded: chain Q residue 6 VAL Chi-restraints excluded: chain Q residue 51 ILE Chi-restraints excluded: chain Q residue 66 THR Chi-restraints excluded: chain Q residue 68 GLU Chi-restraints excluded: chain Q residue 78 THR Chi-restraints excluded: chain Q residue 88 GLU Chi-restraints excluded: chain Q residue 90 HIS Chi-restraints excluded: chain Q residue 132 ASP Chi-restraints excluded: chain Q residue 136 VAL Chi-restraints excluded: chain Q residue 221 LEU Chi-restraints excluded: chain Q residue 257 THR Chi-restraints excluded: chain Q residue 300 THR Chi-restraints excluded: chain R residue 6 VAL Chi-restraints excluded: chain R residue 51 ILE Chi-restraints excluded: chain R residue 66 THR Chi-restraints excluded: chain R residue 68 GLU Chi-restraints excluded: chain R residue 78 THR Chi-restraints excluded: chain R residue 88 GLU Chi-restraints excluded: chain R residue 90 HIS Chi-restraints excluded: chain R residue 132 ASP Chi-restraints excluded: chain R residue 136 VAL Chi-restraints excluded: chain R residue 221 LEU Chi-restraints excluded: chain R residue 257 THR Chi-restraints excluded: chain R residue 300 THR Chi-restraints excluded: chain S residue 6 VAL Chi-restraints excluded: chain S residue 51 ILE Chi-restraints excluded: chain S residue 66 THR Chi-restraints excluded: chain S residue 68 GLU Chi-restraints excluded: chain S residue 78 THR Chi-restraints excluded: chain S residue 88 GLU Chi-restraints excluded: chain S residue 90 HIS Chi-restraints excluded: chain S residue 132 ASP Chi-restraints excluded: chain S residue 136 VAL Chi-restraints excluded: chain S residue 221 LEU Chi-restraints excluded: chain S residue 257 THR Chi-restraints excluded: chain S residue 300 THR Chi-restraints excluded: chain T residue 6 VAL Chi-restraints excluded: chain T residue 51 ILE Chi-restraints excluded: chain T residue 66 THR Chi-restraints excluded: chain T residue 68 GLU Chi-restraints excluded: chain T residue 78 THR Chi-restraints excluded: chain T residue 88 GLU Chi-restraints excluded: chain T residue 90 HIS Chi-restraints excluded: chain T residue 132 ASP Chi-restraints excluded: chain T residue 136 VAL Chi-restraints excluded: chain T residue 221 LEU Chi-restraints excluded: chain T residue 257 THR Chi-restraints excluded: chain T residue 300 THR Chi-restraints excluded: chain U residue 6 VAL Chi-restraints excluded: chain U residue 51 ILE Chi-restraints excluded: chain U residue 66 THR Chi-restraints excluded: chain U residue 68 GLU Chi-restraints excluded: chain U residue 78 THR Chi-restraints excluded: chain U residue 88 GLU Chi-restraints excluded: chain U residue 90 HIS Chi-restraints excluded: chain U residue 132 ASP Chi-restraints excluded: chain U residue 136 VAL Chi-restraints excluded: chain U residue 221 LEU Chi-restraints excluded: chain U residue 257 THR Chi-restraints excluded: chain U residue 300 THR Chi-restraints excluded: chain V residue 6 VAL Chi-restraints excluded: chain V residue 51 ILE Chi-restraints excluded: chain V residue 66 THR Chi-restraints excluded: chain V residue 68 GLU Chi-restraints excluded: chain V residue 78 THR Chi-restraints excluded: chain V residue 88 GLU Chi-restraints excluded: chain V residue 90 HIS Chi-restraints excluded: chain V residue 132 ASP Chi-restraints excluded: chain V residue 136 VAL Chi-restraints excluded: chain V residue 221 LEU Chi-restraints excluded: chain V residue 257 THR Chi-restraints excluded: chain V residue 300 THR Chi-restraints excluded: chain W residue 6 VAL Chi-restraints excluded: chain W residue 51 ILE Chi-restraints excluded: chain W residue 66 THR Chi-restraints excluded: chain W residue 68 GLU Chi-restraints excluded: chain W residue 78 THR Chi-restraints excluded: chain W residue 88 GLU Chi-restraints excluded: chain W residue 90 HIS Chi-restraints excluded: chain W residue 132 ASP Chi-restraints excluded: chain W residue 136 VAL Chi-restraints excluded: chain W residue 221 LEU Chi-restraints excluded: chain W residue 257 THR Chi-restraints excluded: chain W residue 300 THR Chi-restraints excluded: chain X residue 6 VAL Chi-restraints excluded: chain X residue 51 ILE Chi-restraints excluded: chain X residue 66 THR Chi-restraints excluded: chain X residue 68 GLU Chi-restraints excluded: chain X residue 78 THR Chi-restraints excluded: chain X residue 88 GLU Chi-restraints excluded: chain X residue 90 HIS Chi-restraints excluded: chain X residue 132 ASP Chi-restraints excluded: chain X residue 136 VAL Chi-restraints excluded: chain X residue 221 LEU Chi-restraints excluded: chain X residue 257 THR Chi-restraints excluded: chain X residue 300 THR Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 720 random chunks: chunk 607 optimal weight: 0.8980 chunk 545 optimal weight: 1.9990 chunk 302 optimal weight: 0.9990 chunk 186 optimal weight: 10.0000 chunk 368 optimal weight: 7.9990 chunk 291 optimal weight: 1.9990 chunk 564 optimal weight: 0.9990 chunk 218 optimal weight: 7.9990 chunk 343 optimal weight: 8.9990 chunk 420 optimal weight: 6.9990 chunk 653 optimal weight: 5.9990 overall best weight: 1.3788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 92 GLN A 123 ASN ** A 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 223 ASN A 243 ASN A 246 GLN B 48 GLN B 92 GLN B 123 ASN ** B 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 223 ASN B 246 GLN C 92 GLN C 123 ASN ** C 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 223 ASN C 243 ASN C 246 GLN D 92 GLN D 123 ASN D 223 ASN D 243 ASN D 246 GLN E 92 GLN E 123 ASN ** E 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 223 ASN E 243 ASN E 246 GLN F 92 GLN F 123 ASN ** F 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 223 ASN F 246 GLN G 92 GLN G 123 ASN G 223 ASN G 247 GLN H 92 GLN H 123 ASN ** H 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 246 GLN I 92 GLN I 123 ASN ** I 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 223 ASN I 243 ASN I 246 GLN J 48 GLN J 92 GLN J 123 ASN ** J 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 223 ASN J 243 ASN J 246 GLN K 92 GLN K 123 ASN ** K 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 223 ASN L 92 GLN L 123 ASN ** L 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 223 ASN M 92 GLN M 123 ASN ** M 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 223 ASN N 92 GLN N 123 ASN ** N 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 223 ASN O 92 GLN O 123 ASN ** O 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 223 ASN P 92 GLN P 123 ASN ** P 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 223 ASN P 243 ASN P 246 GLN Q 92 GLN Q 123 ASN Q 223 ASN R 92 GLN R 123 ASN R 223 ASN S 92 GLN S 123 ASN S 223 ASN T 92 GLN T 123 ASN T 223 ASN U 92 GLN U 123 ASN U 223 ASN V 92 GLN V 123 ASN ** V 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 223 ASN W 92 GLN W 123 ASN W 223 ASN X 92 GLN X 123 ASN ** X 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** X 223 ASN Total number of N/Q/H flips: 91 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7992 moved from start: 0.1443 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.037 61344 Z= 0.193 Angle : 0.592 10.513 83208 Z= 0.314 Chirality : 0.046 0.205 8736 Planarity : 0.005 0.043 10680 Dihedral : 10.386 72.370 8472 Min Nonbonded Distance : 2.108 Molprobity Statistics. All-atom Clashscore : 5.45 Ramachandran Plot: Outliers : 0.03 % Allowed : 2.39 % Favored : 97.59 % Rotamer: Outliers : 5.29 % Allowed : 14.61 % Favored : 80.10 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 9.52 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.23 (0.09), residues: 7248 helix: -1.77 (0.09), residues: 2544 sheet: 0.08 (0.11), residues: 1896 loop : -2.18 (0.10), residues: 2808 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.002 TRP J 83 HIS 0.005 0.001 HIS K 251 PHE 0.011 0.002 PHE I 163 TYR 0.008 0.001 TYR V 248 ARG 0.003 0.000 ARG X 274 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 14496 Ramachandran restraints generated. 7248 Oldfield, 0 Emsley, 7248 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 14496 Ramachandran restraints generated. 7248 Oldfield, 0 Emsley, 7248 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1421 residues out of total 6240 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 340 poor density : 1081 time to evaluate : 5.200 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 21 GLU cc_start: 0.7719 (OUTLIER) cc_final: 0.7422 (tt0) REVERT: A 108 MET cc_start: 0.8292 (mtm) cc_final: 0.7832 (ttm) REVERT: B 21 GLU cc_start: 0.7718 (OUTLIER) cc_final: 0.7425 (tt0) REVERT: B 108 MET cc_start: 0.8289 (mtm) cc_final: 0.7826 (ttm) REVERT: C 21 GLU cc_start: 0.7719 (OUTLIER) cc_final: 0.7424 (tt0) REVERT: C 32 MET cc_start: 0.8162 (mtm) cc_final: 0.7962 (mtp) REVERT: C 108 MET cc_start: 0.8291 (mtm) cc_final: 0.7827 (ttm) REVERT: D 21 GLU cc_start: 0.7726 (OUTLIER) cc_final: 0.7429 (tt0) REVERT: D 32 MET cc_start: 0.8170 (mtm) cc_final: 0.7959 (mtp) REVERT: D 108 MET cc_start: 0.8297 (mtm) cc_final: 0.7829 (ttm) REVERT: E 21 GLU cc_start: 0.7723 (OUTLIER) cc_final: 0.7430 (tt0) REVERT: E 32 MET cc_start: 0.8176 (mtm) cc_final: 0.7957 (mtp) REVERT: E 108 MET cc_start: 0.8291 (mtm) cc_final: 0.7828 (ttm) REVERT: F 21 GLU cc_start: 0.7721 (OUTLIER) cc_final: 0.7427 (tt0) REVERT: F 32 MET cc_start: 0.8177 (mtm) cc_final: 0.7965 (mtp) REVERT: F 108 MET cc_start: 0.8288 (mtm) cc_final: 0.7821 (ttm) REVERT: G 21 GLU cc_start: 0.7716 (OUTLIER) cc_final: 0.7424 (tt0) REVERT: G 32 MET cc_start: 0.8171 (mtm) cc_final: 0.7958 (mtp) REVERT: G 108 MET cc_start: 0.8294 (mtm) cc_final: 0.7824 (ttm) REVERT: H 21 GLU cc_start: 0.7724 (OUTLIER) cc_final: 0.7428 (tt0) REVERT: H 32 MET cc_start: 0.8164 (mtm) cc_final: 0.7949 (mtp) REVERT: H 108 MET cc_start: 0.8292 (mtm) cc_final: 0.7834 (ttm) REVERT: I 21 GLU cc_start: 0.7784 (OUTLIER) cc_final: 0.7502 (tt0) REVERT: I 108 MET cc_start: 0.8285 (mtm) cc_final: 0.7816 (ttm) REVERT: J 21 GLU cc_start: 0.7779 (OUTLIER) cc_final: 0.7497 (tt0) REVERT: J 32 MET cc_start: 0.8175 (mtm) cc_final: 0.7973 (mtp) REVERT: J 108 MET cc_start: 0.8291 (mtm) cc_final: 0.7816 (ttm) REVERT: K 21 GLU cc_start: 0.7786 (OUTLIER) cc_final: 0.7503 (tt0) REVERT: K 108 MET cc_start: 0.8292 (mtm) cc_final: 0.7819 (ttm) REVERT: L 21 GLU cc_start: 0.7785 (OUTLIER) cc_final: 0.7511 (tt0) REVERT: L 108 MET cc_start: 0.8283 (mtm) cc_final: 0.7815 (ttm) REVERT: M 21 GLU cc_start: 0.7722 (OUTLIER) cc_final: 0.7429 (tt0) REVERT: M 32 MET cc_start: 0.8173 (mtm) cc_final: 0.7961 (mtp) REVERT: M 108 MET cc_start: 0.8287 (mtm) cc_final: 0.7820 (ttm) REVERT: N 21 GLU cc_start: 0.7721 (OUTLIER) cc_final: 0.7432 (tt0) REVERT: N 32 MET cc_start: 0.8163 (mtm) cc_final: 0.7951 (mtp) REVERT: N 108 MET cc_start: 0.8295 (mtm) cc_final: 0.7826 (ttm) REVERT: O 21 GLU cc_start: 0.7724 (OUTLIER) cc_final: 0.7433 (tt0) REVERT: O 32 MET cc_start: 0.8172 (mtm) cc_final: 0.7956 (mtp) REVERT: O 108 MET cc_start: 0.8296 (mtm) cc_final: 0.7821 (ttm) REVERT: P 21 GLU cc_start: 0.7718 (OUTLIER) cc_final: 0.7427 (tt0) REVERT: P 32 MET cc_start: 0.8169 (mtm) cc_final: 0.7957 (mtp) REVERT: P 108 MET cc_start: 0.8294 (mtm) cc_final: 0.7826 (ttm) REVERT: Q 21 GLU cc_start: 0.7724 (OUTLIER) cc_final: 0.7431 (tt0) REVERT: Q 32 MET cc_start: 0.8165 (mtm) cc_final: 0.7950 (mtp) REVERT: Q 108 MET cc_start: 0.8297 (mtm) cc_final: 0.7831 (ttm) REVERT: R 21 GLU cc_start: 0.7726 (OUTLIER) cc_final: 0.7437 (tt0) REVERT: R 32 MET cc_start: 0.8167 (mtm) cc_final: 0.7948 (mtp) REVERT: R 108 MET cc_start: 0.8294 (mtm) cc_final: 0.7823 (ttm) REVERT: S 21 GLU cc_start: 0.7715 (OUTLIER) cc_final: 0.7424 (tt0) REVERT: S 32 MET cc_start: 0.8168 (mtm) cc_final: 0.7957 (mtp) REVERT: S 108 MET cc_start: 0.8287 (mtm) cc_final: 0.7822 (ttm) REVERT: T 21 GLU cc_start: 0.7718 (OUTLIER) cc_final: 0.7433 (tt0) REVERT: T 108 MET cc_start: 0.8293 (mtm) cc_final: 0.7823 (ttm) REVERT: U 21 GLU cc_start: 0.7721 (OUTLIER) cc_final: 0.7425 (tt0) REVERT: U 32 MET cc_start: 0.8167 (mtm) cc_final: 0.7955 (mtp) REVERT: U 108 MET cc_start: 0.8294 (mtm) cc_final: 0.7827 (ttm) REVERT: V 21 GLU cc_start: 0.7723 (OUTLIER) cc_final: 0.7438 (tt0) REVERT: V 108 MET cc_start: 0.8286 (mtm) cc_final: 0.7820 (ttm) REVERT: W 21 GLU cc_start: 0.7722 (OUTLIER) cc_final: 0.7436 (tt0) REVERT: W 108 MET cc_start: 0.8292 (mtm) cc_final: 0.7825 (ttm) REVERT: X 21 GLU cc_start: 0.7722 (OUTLIER) cc_final: 0.7432 (tt0) REVERT: X 32 MET cc_start: 0.8169 (mtm) cc_final: 0.7951 (mtp) REVERT: X 108 MET cc_start: 0.8295 (mtm) cc_final: 0.7830 (ttm) outliers start: 340 outliers final: 184 residues processed: 1275 average time/residue: 1.4479 time to fit residues: 2362.1299 Evaluate side-chains 1284 residues out of total 6240 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 208 poor density : 1076 time to evaluate : 5.048 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 21 GLU Chi-restraints excluded: chain A residue 66 THR Chi-restraints excluded: chain A residue 68 GLU Chi-restraints excluded: chain A residue 78 THR Chi-restraints excluded: chain A residue 88 GLU Chi-restraints excluded: chain A residue 90 HIS Chi-restraints excluded: chain A residue 257 THR Chi-restraints excluded: chain A residue 282 ASP Chi-restraints excluded: chain B residue 21 GLU Chi-restraints excluded: chain B residue 66 THR Chi-restraints excluded: chain B residue 68 GLU Chi-restraints excluded: chain B residue 78 THR Chi-restraints excluded: chain B residue 88 GLU Chi-restraints excluded: chain B residue 90 HIS Chi-restraints excluded: chain B residue 244 THR Chi-restraints excluded: chain B residue 257 THR Chi-restraints excluded: chain B residue 282 ASP Chi-restraints excluded: chain C residue 21 GLU Chi-restraints excluded: chain C residue 66 THR Chi-restraints excluded: chain C residue 68 GLU Chi-restraints excluded: chain C residue 78 THR Chi-restraints excluded: chain C residue 88 GLU Chi-restraints excluded: chain C residue 90 HIS Chi-restraints excluded: chain C residue 244 THR Chi-restraints excluded: chain C residue 257 THR Chi-restraints excluded: chain C residue 282 ASP Chi-restraints excluded: chain D residue 21 GLU Chi-restraints excluded: chain D residue 66 THR Chi-restraints excluded: chain D residue 68 GLU Chi-restraints excluded: chain D residue 78 THR Chi-restraints excluded: chain D residue 88 GLU Chi-restraints excluded: chain D residue 90 HIS Chi-restraints excluded: chain D residue 257 THR Chi-restraints excluded: chain D residue 282 ASP Chi-restraints excluded: chain E residue 21 GLU Chi-restraints excluded: chain E residue 66 THR Chi-restraints excluded: chain E residue 68 GLU Chi-restraints excluded: chain E residue 78 THR Chi-restraints excluded: chain E residue 88 GLU Chi-restraints excluded: chain E residue 90 HIS Chi-restraints excluded: chain E residue 244 THR Chi-restraints excluded: chain E residue 257 THR Chi-restraints excluded: chain E residue 282 ASP Chi-restraints excluded: chain F residue 21 GLU Chi-restraints excluded: chain F residue 66 THR Chi-restraints excluded: chain F residue 68 GLU Chi-restraints excluded: chain F residue 78 THR Chi-restraints excluded: chain F residue 88 GLU Chi-restraints excluded: chain F residue 90 HIS Chi-restraints excluded: chain F residue 244 THR Chi-restraints excluded: chain F residue 257 THR Chi-restraints excluded: chain F residue 282 ASP Chi-restraints excluded: chain G residue 21 GLU Chi-restraints excluded: chain G residue 66 THR Chi-restraints excluded: chain G residue 68 GLU Chi-restraints excluded: chain G residue 78 THR Chi-restraints excluded: chain G residue 88 GLU Chi-restraints excluded: chain G residue 90 HIS Chi-restraints excluded: chain G residue 257 THR Chi-restraints excluded: chain G residue 282 ASP Chi-restraints excluded: chain H residue 21 GLU Chi-restraints excluded: chain H residue 66 THR Chi-restraints excluded: chain H residue 68 GLU Chi-restraints excluded: chain H residue 78 THR Chi-restraints excluded: chain H residue 88 GLU Chi-restraints excluded: chain H residue 90 HIS Chi-restraints excluded: chain H residue 257 THR Chi-restraints excluded: chain H residue 282 ASP Chi-restraints excluded: chain I residue 21 GLU Chi-restraints excluded: chain I residue 66 THR Chi-restraints excluded: chain I residue 68 GLU Chi-restraints excluded: chain I residue 78 THR Chi-restraints excluded: chain I residue 88 GLU Chi-restraints excluded: chain I residue 90 HIS Chi-restraints excluded: chain I residue 221 LEU Chi-restraints excluded: chain I residue 257 THR Chi-restraints excluded: chain I residue 282 ASP Chi-restraints excluded: chain J residue 21 GLU Chi-restraints excluded: chain J residue 66 THR Chi-restraints excluded: chain J residue 68 GLU Chi-restraints excluded: chain J residue 78 THR Chi-restraints excluded: chain J residue 88 GLU Chi-restraints excluded: chain J residue 90 HIS Chi-restraints excluded: chain J residue 221 LEU Chi-restraints excluded: chain J residue 257 THR Chi-restraints excluded: chain J residue 282 ASP Chi-restraints excluded: chain K residue 21 GLU Chi-restraints excluded: chain K residue 66 THR Chi-restraints excluded: chain K residue 68 GLU Chi-restraints excluded: chain K residue 78 THR Chi-restraints excluded: chain K residue 88 GLU Chi-restraints excluded: chain K residue 90 HIS Chi-restraints excluded: chain K residue 221 LEU Chi-restraints excluded: chain K residue 244 THR Chi-restraints excluded: chain K residue 257 THR Chi-restraints excluded: chain K residue 282 ASP Chi-restraints excluded: chain L residue 21 GLU Chi-restraints excluded: chain L residue 66 THR Chi-restraints excluded: chain L residue 68 GLU Chi-restraints excluded: chain L residue 78 THR Chi-restraints excluded: chain L residue 88 GLU Chi-restraints excluded: chain L residue 90 HIS Chi-restraints excluded: chain L residue 257 THR Chi-restraints excluded: chain L residue 282 ASP Chi-restraints excluded: chain M residue 21 GLU Chi-restraints excluded: chain M residue 66 THR Chi-restraints excluded: chain M residue 68 GLU Chi-restraints excluded: chain M residue 78 THR Chi-restraints excluded: chain M residue 88 GLU Chi-restraints excluded: chain M residue 90 HIS Chi-restraints excluded: chain M residue 244 THR Chi-restraints excluded: chain M residue 257 THR Chi-restraints excluded: chain M residue 282 ASP Chi-restraints excluded: chain N residue 21 GLU Chi-restraints excluded: chain N residue 66 THR Chi-restraints excluded: chain N residue 68 GLU Chi-restraints excluded: chain N residue 78 THR Chi-restraints excluded: chain N residue 88 GLU Chi-restraints excluded: chain N residue 90 HIS Chi-restraints excluded: chain N residue 257 THR Chi-restraints excluded: chain N residue 282 ASP Chi-restraints excluded: chain O residue 21 GLU Chi-restraints excluded: chain O residue 66 THR Chi-restraints excluded: chain O residue 68 GLU Chi-restraints excluded: chain O residue 78 THR Chi-restraints excluded: chain O residue 88 GLU Chi-restraints excluded: chain O residue 90 HIS Chi-restraints excluded: chain O residue 244 THR Chi-restraints excluded: chain O residue 257 THR Chi-restraints excluded: chain O residue 282 ASP Chi-restraints excluded: chain P residue 21 GLU Chi-restraints excluded: chain P residue 66 THR Chi-restraints excluded: chain P residue 68 GLU Chi-restraints excluded: chain P residue 78 THR Chi-restraints excluded: chain P residue 88 GLU Chi-restraints excluded: chain P residue 90 HIS Chi-restraints excluded: chain P residue 244 THR Chi-restraints excluded: chain P residue 257 THR Chi-restraints excluded: chain P residue 282 ASP Chi-restraints excluded: chain Q residue 21 GLU Chi-restraints excluded: chain Q residue 66 THR Chi-restraints excluded: chain Q residue 68 GLU Chi-restraints excluded: chain Q residue 78 THR Chi-restraints excluded: chain Q residue 88 GLU Chi-restraints excluded: chain Q residue 90 HIS Chi-restraints excluded: chain Q residue 244 THR Chi-restraints excluded: chain Q residue 257 THR Chi-restraints excluded: chain Q residue 282 ASP Chi-restraints excluded: chain R residue 21 GLU Chi-restraints excluded: chain R residue 66 THR Chi-restraints excluded: chain R residue 68 GLU Chi-restraints excluded: chain R residue 78 THR Chi-restraints excluded: chain R residue 88 GLU Chi-restraints excluded: chain R residue 90 HIS Chi-restraints excluded: chain R residue 244 THR Chi-restraints excluded: chain R residue 257 THR Chi-restraints excluded: chain R residue 282 ASP Chi-restraints excluded: chain S residue 21 GLU Chi-restraints excluded: chain S residue 66 THR Chi-restraints excluded: chain S residue 68 GLU Chi-restraints excluded: chain S residue 78 THR Chi-restraints excluded: chain S residue 88 GLU Chi-restraints excluded: chain S residue 90 HIS Chi-restraints excluded: chain S residue 257 THR Chi-restraints excluded: chain S residue 282 ASP Chi-restraints excluded: chain T residue 21 GLU Chi-restraints excluded: chain T residue 66 THR Chi-restraints excluded: chain T residue 68 GLU Chi-restraints excluded: chain T residue 78 THR Chi-restraints excluded: chain T residue 88 GLU Chi-restraints excluded: chain T residue 90 HIS Chi-restraints excluded: chain T residue 244 THR Chi-restraints excluded: chain T residue 257 THR Chi-restraints excluded: chain T residue 282 ASP Chi-restraints excluded: chain U residue 21 GLU Chi-restraints excluded: chain U residue 66 THR Chi-restraints excluded: chain U residue 68 GLU Chi-restraints excluded: chain U residue 78 THR Chi-restraints excluded: chain U residue 88 GLU Chi-restraints excluded: chain U residue 90 HIS Chi-restraints excluded: chain U residue 244 THR Chi-restraints excluded: chain U residue 257 THR Chi-restraints excluded: chain U residue 282 ASP Chi-restraints excluded: chain V residue 21 GLU Chi-restraints excluded: chain V residue 66 THR Chi-restraints excluded: chain V residue 68 GLU Chi-restraints excluded: chain V residue 78 THR Chi-restraints excluded: chain V residue 88 GLU Chi-restraints excluded: chain V residue 90 HIS Chi-restraints excluded: chain V residue 257 THR Chi-restraints excluded: chain V residue 282 ASP Chi-restraints excluded: chain W residue 21 GLU Chi-restraints excluded: chain W residue 66 THR Chi-restraints excluded: chain W residue 68 GLU Chi-restraints excluded: chain W residue 78 THR Chi-restraints excluded: chain W residue 88 GLU Chi-restraints excluded: chain W residue 90 HIS Chi-restraints excluded: chain W residue 244 THR Chi-restraints excluded: chain W residue 257 THR Chi-restraints excluded: chain W residue 282 ASP Chi-restraints excluded: chain X residue 21 GLU Chi-restraints excluded: chain X residue 66 THR Chi-restraints excluded: chain X residue 68 GLU Chi-restraints excluded: chain X residue 78 THR Chi-restraints excluded: chain X residue 88 GLU Chi-restraints excluded: chain X residue 90 HIS Chi-restraints excluded: chain X residue 257 THR Chi-restraints excluded: chain X residue 282 ASP Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 720 random chunks: chunk 363 optimal weight: 1.9990 chunk 202 optimal weight: 7.9990 chunk 544 optimal weight: 4.9990 chunk 445 optimal weight: 6.9990 chunk 180 optimal weight: 10.0000 chunk 655 optimal weight: 6.9990 chunk 707 optimal weight: 3.9990 chunk 583 optimal weight: 8.9990 chunk 649 optimal weight: 0.9980 chunk 223 optimal weight: 9.9990 chunk 525 optimal weight: 4.9990 overall best weight: 3.3988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 92 GLN A 123 ASN ** A 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 92 GLN B 123 ASN ** B 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 92 GLN C 123 ASN C 243 ASN D 92 GLN D 123 ASN E 92 GLN E 123 ASN ** E 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 92 GLN F 123 ASN F 243 ASN G 92 GLN G 123 ASN ** G 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 92 GLN H 123 ASN I 92 GLN I 123 ASN J 92 GLN J 123 ASN ** J 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 92 GLN K 123 ASN L 92 GLN L 123 ASN ** L 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 92 GLN M 123 ASN ** M 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 92 GLN N 123 ASN ** N 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 92 GLN O 123 ASN ** O 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 92 GLN P 123 ASN Q 92 GLN Q 123 ASN ** Q 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 92 GLN R 123 ASN ** R 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 92 GLN S 123 ASN ** S 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 92 GLN T 123 ASN ** T 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 92 GLN U 123 ASN V 92 GLN V 123 ASN ** V 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 92 GLN W 123 ASN X 92 GLN X 123 ASN ** X 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 50 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8041 moved from start: 0.1458 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.042 61344 Z= 0.338 Angle : 0.651 10.577 83208 Z= 0.345 Chirality : 0.049 0.204 8736 Planarity : 0.005 0.040 10680 Dihedral : 9.246 74.063 8262 Min Nonbonded Distance : 2.080 Molprobity Statistics. All-atom Clashscore : 5.62 Ramachandran Plot: Outliers : 0.01 % Allowed : 4.07 % Favored : 95.92 % Rotamer: Outliers : 6.25 % Allowed : 14.09 % Favored : 79.66 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 9.52 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.06 (0.09), residues: 7248 helix: -1.64 (0.09), residues: 2544 sheet: 0.26 (0.11), residues: 1896 loop : -2.17 (0.10), residues: 2808 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.002 TRP J 83 HIS 0.006 0.002 HIS L 251 PHE 0.015 0.002 PHE X 163 TYR 0.007 0.001 TYR L 117 ARG 0.003 0.001 ARG B 274 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 14496 Ramachandran restraints generated. 7248 Oldfield, 0 Emsley, 7248 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 14496 Ramachandran restraints generated. 7248 Oldfield, 0 Emsley, 7248 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1410 residues out of total 6240 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 402 poor density : 1008 time to evaluate : 5.093 Fit side-chains REVERT: A 21 GLU cc_start: 0.7836 (OUTLIER) cc_final: 0.7626 (tt0) REVERT: A 108 MET cc_start: 0.8295 (mtm) cc_final: 0.7807 (ttm) REVERT: A 220 VAL cc_start: 0.9381 (t) cc_final: 0.9151 (t) REVERT: B 21 GLU cc_start: 0.7833 (OUTLIER) cc_final: 0.7627 (tt0) REVERT: B 108 MET cc_start: 0.8287 (mtm) cc_final: 0.7798 (ttm) REVERT: B 220 VAL cc_start: 0.9381 (t) cc_final: 0.9153 (t) REVERT: C 21 GLU cc_start: 0.7850 (OUTLIER) cc_final: 0.7636 (tt0) REVERT: C 108 MET cc_start: 0.8293 (mtm) cc_final: 0.7797 (ttm) REVERT: C 220 VAL cc_start: 0.9382 (t) cc_final: 0.9155 (t) REVERT: D 108 MET cc_start: 0.8294 (mtm) cc_final: 0.7829 (ttm) REVERT: D 220 VAL cc_start: 0.9386 (t) cc_final: 0.9156 (t) REVERT: E 108 MET cc_start: 0.8292 (mtm) cc_final: 0.7835 (ttm) REVERT: E 220 VAL cc_start: 0.9390 (t) cc_final: 0.9160 (t) REVERT: F 21 GLU cc_start: 0.7853 (OUTLIER) cc_final: 0.7640 (tt0) REVERT: F 108 MET cc_start: 0.8288 (mtm) cc_final: 0.7829 (ttm) REVERT: F 220 VAL cc_start: 0.9382 (t) cc_final: 0.9155 (t) REVERT: G 21 GLU cc_start: 0.7852 (OUTLIER) cc_final: 0.7637 (tt0) REVERT: G 108 MET cc_start: 0.8290 (mtm) cc_final: 0.7825 (ttm) REVERT: H 108 MET cc_start: 0.8296 (mtm) cc_final: 0.7804 (ttm) REVERT: H 220 VAL cc_start: 0.9387 (t) cc_final: 0.9159 (t) REVERT: I 21 GLU cc_start: 0.7888 (OUTLIER) cc_final: 0.7679 (tt0) REVERT: I 108 MET cc_start: 0.8287 (mtm) cc_final: 0.7827 (ttm) REVERT: J 21 GLU cc_start: 0.7896 (OUTLIER) cc_final: 0.7680 (tt0) REVERT: J 108 MET cc_start: 0.8294 (mtm) cc_final: 0.7826 (ttm) REVERT: K 21 GLU cc_start: 0.7893 (OUTLIER) cc_final: 0.7682 (tt0) REVERT: K 108 MET cc_start: 0.8294 (mtm) cc_final: 0.7828 (ttm) REVERT: L 21 GLU cc_start: 0.7900 (OUTLIER) cc_final: 0.7684 (tt0) REVERT: L 108 MET cc_start: 0.8292 (mtm) cc_final: 0.7825 (ttm) REVERT: L 220 VAL cc_start: 0.9381 (t) cc_final: 0.9156 (t) REVERT: M 21 GLU cc_start: 0.7852 (OUTLIER) cc_final: 0.7641 (tt0) REVERT: M 108 MET cc_start: 0.8288 (mtm) cc_final: 0.7826 (ttm) REVERT: N 108 MET cc_start: 0.8294 (mtm) cc_final: 0.7825 (ttm) REVERT: O 108 MET cc_start: 0.8295 (mtm) cc_final: 0.7828 (ttm) REVERT: P 21 GLU cc_start: 0.7853 (OUTLIER) cc_final: 0.7641 (tt0) REVERT: P 108 MET cc_start: 0.8297 (mtm) cc_final: 0.7839 (ttm) REVERT: P 220 VAL cc_start: 0.9384 (t) cc_final: 0.9155 (t) REVERT: Q 108 MET cc_start: 0.8293 (mtm) cc_final: 0.7834 (ttm) REVERT: R 108 MET cc_start: 0.8292 (mtm) cc_final: 0.7829 (ttm) REVERT: S 21 GLU cc_start: 0.7848 (OUTLIER) cc_final: 0.7637 (tt0) REVERT: S 108 MET cc_start: 0.8289 (mtm) cc_final: 0.7830 (ttm) REVERT: S 220 VAL cc_start: 0.9388 (t) cc_final: 0.9159 (t) REVERT: T 21 GLU cc_start: 0.7843 (OUTLIER) cc_final: 0.7628 (tt0) REVERT: T 108 MET cc_start: 0.8292 (mtm) cc_final: 0.7826 (ttm) REVERT: U 21 GLU cc_start: 0.7849 (OUTLIER) cc_final: 0.7640 (tt0) REVERT: U 108 MET cc_start: 0.8296 (mtm) cc_final: 0.7831 (ttm) REVERT: U 220 VAL cc_start: 0.9383 (t) cc_final: 0.9158 (t) REVERT: V 21 GLU cc_start: 0.7846 (OUTLIER) cc_final: 0.7632 (tt0) REVERT: V 108 MET cc_start: 0.8288 (mtm) cc_final: 0.7828 (ttm) REVERT: W 108 MET cc_start: 0.8292 (mtm) cc_final: 0.7825 (ttm) REVERT: W 220 VAL cc_start: 0.9383 (t) cc_final: 0.9158 (t) REVERT: X 108 MET cc_start: 0.8294 (mtm) cc_final: 0.7836 (ttm) outliers start: 402 outliers final: 323 residues processed: 1266 average time/residue: 1.3238 time to fit residues: 2170.5333 Evaluate side-chains 1306 residues out of total 6240 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 338 poor density : 968 time to evaluate : 5.023 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 21 GLU Chi-restraints excluded: chain A residue 26 VAL Chi-restraints excluded: chain A residue 66 THR Chi-restraints excluded: chain A residue 68 GLU Chi-restraints excluded: chain A residue 71 THR Chi-restraints excluded: chain A residue 78 THR Chi-restraints excluded: chain A residue 88 GLU Chi-restraints excluded: chain A residue 90 HIS Chi-restraints excluded: chain A residue 132 ASP Chi-restraints excluded: chain A residue 134 THR Chi-restraints excluded: chain A residue 221 LEU Chi-restraints excluded: chain A residue 257 THR Chi-restraints excluded: chain A residue 282 ASP Chi-restraints excluded: chain A residue 300 THR Chi-restraints excluded: chain B residue 21 GLU Chi-restraints excluded: chain B residue 26 VAL Chi-restraints excluded: chain B residue 66 THR Chi-restraints excluded: chain B residue 68 GLU Chi-restraints excluded: chain B residue 71 THR Chi-restraints excluded: chain B residue 78 THR Chi-restraints excluded: chain B residue 88 GLU Chi-restraints excluded: chain B residue 90 HIS Chi-restraints excluded: chain B residue 132 ASP Chi-restraints excluded: chain B residue 134 THR Chi-restraints excluded: chain B residue 221 LEU Chi-restraints excluded: chain B residue 257 THR Chi-restraints excluded: chain B residue 282 ASP Chi-restraints excluded: chain B residue 300 THR Chi-restraints excluded: chain C residue 21 GLU Chi-restraints excluded: chain C residue 26 VAL Chi-restraints excluded: chain C residue 66 THR Chi-restraints excluded: chain C residue 68 GLU Chi-restraints excluded: chain C residue 71 THR Chi-restraints excluded: chain C residue 78 THR Chi-restraints excluded: chain C residue 88 GLU Chi-restraints excluded: chain C residue 90 HIS Chi-restraints excluded: chain C residue 132 ASP Chi-restraints excluded: chain C residue 134 THR Chi-restraints excluded: chain C residue 221 LEU Chi-restraints excluded: chain C residue 257 THR Chi-restraints excluded: chain C residue 282 ASP Chi-restraints excluded: chain C residue 300 THR Chi-restraints excluded: chain D residue 26 VAL Chi-restraints excluded: chain D residue 66 THR Chi-restraints excluded: chain D residue 68 GLU Chi-restraints excluded: chain D residue 71 THR Chi-restraints excluded: chain D residue 78 THR Chi-restraints excluded: chain D residue 88 GLU Chi-restraints excluded: chain D residue 90 HIS Chi-restraints excluded: chain D residue 132 ASP Chi-restraints excluded: chain D residue 134 THR Chi-restraints excluded: chain D residue 221 LEU Chi-restraints excluded: chain D residue 257 THR Chi-restraints excluded: chain D residue 282 ASP Chi-restraints excluded: chain D residue 300 THR Chi-restraints excluded: chain E residue 26 VAL Chi-restraints excluded: chain E residue 66 THR Chi-restraints excluded: chain E residue 68 GLU Chi-restraints excluded: chain E residue 71 THR Chi-restraints excluded: chain E residue 78 THR Chi-restraints excluded: chain E residue 88 GLU Chi-restraints excluded: chain E residue 90 HIS Chi-restraints excluded: chain E residue 132 ASP Chi-restraints excluded: chain E residue 134 THR Chi-restraints excluded: chain E residue 221 LEU Chi-restraints excluded: chain E residue 244 THR Chi-restraints excluded: chain E residue 257 THR Chi-restraints excluded: chain E residue 282 ASP Chi-restraints excluded: chain E residue 300 THR Chi-restraints excluded: chain F residue 21 GLU Chi-restraints excluded: chain F residue 26 VAL Chi-restraints excluded: chain F residue 66 THR Chi-restraints excluded: chain F residue 68 GLU Chi-restraints excluded: chain F residue 71 THR Chi-restraints excluded: chain F residue 78 THR Chi-restraints excluded: chain F residue 88 GLU Chi-restraints excluded: chain F residue 90 HIS Chi-restraints excluded: chain F residue 132 ASP Chi-restraints excluded: chain F residue 134 THR Chi-restraints excluded: chain F residue 221 LEU Chi-restraints excluded: chain F residue 244 THR Chi-restraints excluded: chain F residue 257 THR Chi-restraints excluded: chain F residue 282 ASP Chi-restraints excluded: chain F residue 300 THR Chi-restraints excluded: chain G residue 21 GLU Chi-restraints excluded: chain G residue 26 VAL Chi-restraints excluded: chain G residue 66 THR Chi-restraints excluded: chain G residue 68 GLU Chi-restraints excluded: chain G residue 71 THR Chi-restraints excluded: chain G residue 78 THR Chi-restraints excluded: chain G residue 88 GLU Chi-restraints excluded: chain G residue 90 HIS Chi-restraints excluded: chain G residue 132 ASP Chi-restraints excluded: chain G residue 134 THR Chi-restraints excluded: chain G residue 221 LEU Chi-restraints excluded: chain G residue 257 THR Chi-restraints excluded: chain G residue 282 ASP Chi-restraints excluded: chain G residue 300 THR Chi-restraints excluded: chain H residue 26 VAL Chi-restraints excluded: chain H residue 66 THR Chi-restraints excluded: chain H residue 68 GLU Chi-restraints excluded: chain H residue 71 THR Chi-restraints excluded: chain H residue 78 THR Chi-restraints excluded: chain H residue 88 GLU Chi-restraints excluded: chain H residue 90 HIS Chi-restraints excluded: chain H residue 132 ASP Chi-restraints excluded: chain H residue 134 THR Chi-restraints excluded: chain H residue 221 LEU Chi-restraints excluded: chain H residue 257 THR Chi-restraints excluded: chain H residue 282 ASP Chi-restraints excluded: chain H residue 300 THR Chi-restraints excluded: chain I residue 21 GLU Chi-restraints excluded: chain I residue 26 VAL Chi-restraints excluded: chain I residue 66 THR Chi-restraints excluded: chain I residue 68 GLU Chi-restraints excluded: chain I residue 71 THR Chi-restraints excluded: chain I residue 78 THR Chi-restraints excluded: chain I residue 88 GLU Chi-restraints excluded: chain I residue 90 HIS Chi-restraints excluded: chain I residue 132 ASP Chi-restraints excluded: chain I residue 134 THR Chi-restraints excluded: chain I residue 221 LEU Chi-restraints excluded: chain I residue 244 THR Chi-restraints excluded: chain I residue 257 THR Chi-restraints excluded: chain I residue 282 ASP Chi-restraints excluded: chain I residue 300 THR Chi-restraints excluded: chain J residue 21 GLU Chi-restraints excluded: chain J residue 26 VAL Chi-restraints excluded: chain J residue 66 THR Chi-restraints excluded: chain J residue 68 GLU Chi-restraints excluded: chain J residue 71 THR Chi-restraints excluded: chain J residue 78 THR Chi-restraints excluded: chain J residue 88 GLU Chi-restraints excluded: chain J residue 90 HIS Chi-restraints excluded: chain J residue 132 ASP Chi-restraints excluded: chain J residue 134 THR Chi-restraints excluded: chain J residue 221 LEU Chi-restraints excluded: chain J residue 244 THR Chi-restraints excluded: chain J residue 257 THR Chi-restraints excluded: chain J residue 282 ASP Chi-restraints excluded: chain J residue 300 THR Chi-restraints excluded: chain K residue 21 GLU Chi-restraints excluded: chain K residue 26 VAL Chi-restraints excluded: chain K residue 66 THR Chi-restraints excluded: chain K residue 68 GLU Chi-restraints excluded: chain K residue 71 THR Chi-restraints excluded: chain K residue 78 THR Chi-restraints excluded: chain K residue 88 GLU Chi-restraints excluded: chain K residue 90 HIS Chi-restraints excluded: chain K residue 132 ASP Chi-restraints excluded: chain K residue 134 THR Chi-restraints excluded: chain K residue 221 LEU Chi-restraints excluded: chain K residue 244 THR Chi-restraints excluded: chain K residue 257 THR Chi-restraints excluded: chain K residue 282 ASP Chi-restraints excluded: chain K residue 300 THR Chi-restraints excluded: chain L residue 21 GLU Chi-restraints excluded: chain L residue 26 VAL Chi-restraints excluded: chain L residue 66 THR Chi-restraints excluded: chain L residue 68 GLU Chi-restraints excluded: chain L residue 71 THR Chi-restraints excluded: chain L residue 78 THR Chi-restraints excluded: chain L residue 88 GLU Chi-restraints excluded: chain L residue 90 HIS Chi-restraints excluded: chain L residue 132 ASP Chi-restraints excluded: chain L residue 134 THR Chi-restraints excluded: chain L residue 221 LEU Chi-restraints excluded: chain L residue 257 THR Chi-restraints excluded: chain L residue 282 ASP Chi-restraints excluded: chain L residue 300 THR Chi-restraints excluded: chain M residue 21 GLU Chi-restraints excluded: chain M residue 26 VAL Chi-restraints excluded: chain M residue 66 THR Chi-restraints excluded: chain M residue 68 GLU Chi-restraints excluded: chain M residue 71 THR Chi-restraints excluded: chain M residue 78 THR Chi-restraints excluded: chain M residue 88 GLU Chi-restraints excluded: chain M residue 90 HIS Chi-restraints excluded: chain M residue 132 ASP Chi-restraints excluded: chain M residue 134 THR Chi-restraints excluded: chain M residue 221 LEU Chi-restraints excluded: chain M residue 257 THR Chi-restraints excluded: chain M residue 282 ASP Chi-restraints excluded: chain M residue 300 THR Chi-restraints excluded: chain N residue 26 VAL Chi-restraints excluded: chain N residue 66 THR Chi-restraints excluded: chain N residue 68 GLU Chi-restraints excluded: chain N residue 71 THR Chi-restraints excluded: chain N residue 78 THR Chi-restraints excluded: chain N residue 88 GLU Chi-restraints excluded: chain N residue 90 HIS Chi-restraints excluded: chain N residue 132 ASP Chi-restraints excluded: chain N residue 134 THR Chi-restraints excluded: chain N residue 221 LEU Chi-restraints excluded: chain N residue 257 THR Chi-restraints excluded: chain N residue 282 ASP Chi-restraints excluded: chain N residue 300 THR Chi-restraints excluded: chain O residue 26 VAL Chi-restraints excluded: chain O residue 66 THR Chi-restraints excluded: chain O residue 68 GLU Chi-restraints excluded: chain O residue 71 THR Chi-restraints excluded: chain O residue 78 THR Chi-restraints excluded: chain O residue 88 GLU Chi-restraints excluded: chain O residue 90 HIS Chi-restraints excluded: chain O residue 132 ASP Chi-restraints excluded: chain O residue 134 THR Chi-restraints excluded: chain O residue 221 LEU Chi-restraints excluded: chain O residue 244 THR Chi-restraints excluded: chain O residue 257 THR Chi-restraints excluded: chain O residue 282 ASP Chi-restraints excluded: chain O residue 300 THR Chi-restraints excluded: chain P residue 21 GLU Chi-restraints excluded: chain P residue 26 VAL Chi-restraints excluded: chain P residue 66 THR Chi-restraints excluded: chain P residue 68 GLU Chi-restraints excluded: chain P residue 71 THR Chi-restraints excluded: chain P residue 78 THR Chi-restraints excluded: chain P residue 88 GLU Chi-restraints excluded: chain P residue 90 HIS Chi-restraints excluded: chain P residue 132 ASP Chi-restraints excluded: chain P residue 134 THR Chi-restraints excluded: chain P residue 221 LEU Chi-restraints excluded: chain P residue 244 THR Chi-restraints excluded: chain P residue 257 THR Chi-restraints excluded: chain P residue 282 ASP Chi-restraints excluded: chain P residue 300 THR Chi-restraints excluded: chain Q residue 26 VAL Chi-restraints excluded: chain Q residue 66 THR Chi-restraints excluded: chain Q residue 68 GLU Chi-restraints excluded: chain Q residue 71 THR Chi-restraints excluded: chain Q residue 78 THR Chi-restraints excluded: chain Q residue 88 GLU Chi-restraints excluded: chain Q residue 90 HIS Chi-restraints excluded: chain Q residue 132 ASP Chi-restraints excluded: chain Q residue 134 THR Chi-restraints excluded: chain Q residue 221 LEU Chi-restraints excluded: chain Q residue 257 THR Chi-restraints excluded: chain Q residue 282 ASP Chi-restraints excluded: chain Q residue 300 THR Chi-restraints excluded: chain R residue 26 VAL Chi-restraints excluded: chain R residue 66 THR Chi-restraints excluded: chain R residue 68 GLU Chi-restraints excluded: chain R residue 71 THR Chi-restraints excluded: chain R residue 78 THR Chi-restraints excluded: chain R residue 88 GLU Chi-restraints excluded: chain R residue 90 HIS Chi-restraints excluded: chain R residue 132 ASP Chi-restraints excluded: chain R residue 134 THR Chi-restraints excluded: chain R residue 221 LEU Chi-restraints excluded: chain R residue 244 THR Chi-restraints excluded: chain R residue 257 THR Chi-restraints excluded: chain R residue 282 ASP Chi-restraints excluded: chain R residue 300 THR Chi-restraints excluded: chain S residue 21 GLU Chi-restraints excluded: chain S residue 26 VAL Chi-restraints excluded: chain S residue 66 THR Chi-restraints excluded: chain S residue 68 GLU Chi-restraints excluded: chain S residue 71 THR Chi-restraints excluded: chain S residue 78 THR Chi-restraints excluded: chain S residue 88 GLU Chi-restraints excluded: chain S residue 90 HIS Chi-restraints excluded: chain S residue 132 ASP Chi-restraints excluded: chain S residue 134 THR Chi-restraints excluded: chain S residue 221 LEU Chi-restraints excluded: chain S residue 257 THR Chi-restraints excluded: chain S residue 282 ASP Chi-restraints excluded: chain S residue 300 THR Chi-restraints excluded: chain T residue 21 GLU Chi-restraints excluded: chain T residue 26 VAL Chi-restraints excluded: chain T residue 66 THR Chi-restraints excluded: chain T residue 68 GLU Chi-restraints excluded: chain T residue 71 THR Chi-restraints excluded: chain T residue 78 THR Chi-restraints excluded: chain T residue 88 GLU Chi-restraints excluded: chain T residue 90 HIS Chi-restraints excluded: chain T residue 132 ASP Chi-restraints excluded: chain T residue 134 THR Chi-restraints excluded: chain T residue 221 LEU Chi-restraints excluded: chain T residue 257 THR Chi-restraints excluded: chain T residue 282 ASP Chi-restraints excluded: chain T residue 300 THR Chi-restraints excluded: chain U residue 21 GLU Chi-restraints excluded: chain U residue 26 VAL Chi-restraints excluded: chain U residue 66 THR Chi-restraints excluded: chain U residue 68 GLU Chi-restraints excluded: chain U residue 71 THR Chi-restraints excluded: chain U residue 78 THR Chi-restraints excluded: chain U residue 88 GLU Chi-restraints excluded: chain U residue 90 HIS Chi-restraints excluded: chain U residue 132 ASP Chi-restraints excluded: chain U residue 134 THR Chi-restraints excluded: chain U residue 221 LEU Chi-restraints excluded: chain U residue 244 THR Chi-restraints excluded: chain U residue 257 THR Chi-restraints excluded: chain U residue 282 ASP Chi-restraints excluded: chain U residue 300 THR Chi-restraints excluded: chain V residue 21 GLU Chi-restraints excluded: chain V residue 26 VAL Chi-restraints excluded: chain V residue 66 THR Chi-restraints excluded: chain V residue 68 GLU Chi-restraints excluded: chain V residue 71 THR Chi-restraints excluded: chain V residue 78 THR Chi-restraints excluded: chain V residue 88 GLU Chi-restraints excluded: chain V residue 90 HIS Chi-restraints excluded: chain V residue 132 ASP Chi-restraints excluded: chain V residue 134 THR Chi-restraints excluded: chain V residue 221 LEU Chi-restraints excluded: chain V residue 244 THR Chi-restraints excluded: chain V residue 257 THR Chi-restraints excluded: chain V residue 282 ASP Chi-restraints excluded: chain V residue 300 THR Chi-restraints excluded: chain W residue 26 VAL Chi-restraints excluded: chain W residue 66 THR Chi-restraints excluded: chain W residue 68 GLU Chi-restraints excluded: chain W residue 71 THR Chi-restraints excluded: chain W residue 78 THR Chi-restraints excluded: chain W residue 88 GLU Chi-restraints excluded: chain W residue 90 HIS Chi-restraints excluded: chain W residue 132 ASP Chi-restraints excluded: chain W residue 134 THR Chi-restraints excluded: chain W residue 221 LEU Chi-restraints excluded: chain W residue 244 THR Chi-restraints excluded: chain W residue 257 THR Chi-restraints excluded: chain W residue 282 ASP Chi-restraints excluded: chain W residue 300 THR Chi-restraints excluded: chain X residue 26 VAL Chi-restraints excluded: chain X residue 66 THR Chi-restraints excluded: chain X residue 68 GLU Chi-restraints excluded: chain X residue 71 THR Chi-restraints excluded: chain X residue 78 THR Chi-restraints excluded: chain X residue 88 GLU Chi-restraints excluded: chain X residue 90 HIS Chi-restraints excluded: chain X residue 132 ASP Chi-restraints excluded: chain X residue 134 THR Chi-restraints excluded: chain X residue 221 LEU Chi-restraints excluded: chain X residue 257 THR Chi-restraints excluded: chain X residue 282 ASP Chi-restraints excluded: chain X residue 300 THR Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 720 random chunks: chunk 647 optimal weight: 4.9990 chunk 492 optimal weight: 10.0000 chunk 339 optimal weight: 5.9990 chunk 72 optimal weight: 7.9990 chunk 312 optimal weight: 9.9990 chunk 439 optimal weight: 0.9990 chunk 657 optimal weight: 6.9990 chunk 695 optimal weight: 6.9990 chunk 343 optimal weight: 10.0000 chunk 623 optimal weight: 8.9990 chunk 187 optimal weight: 4.9990 overall best weight: 4.7990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 92 GLN A 123 ASN ** A 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 92 GLN B 123 ASN ** B 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 92 GLN C 123 ASN C 154 GLN C 243 ASN D 92 GLN D 123 ASN ** D 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 92 GLN E 123 ASN ** E 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 92 GLN F 123 ASN F 154 GLN F 243 ASN G 92 GLN G 123 ASN ** G 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 92 GLN H 123 ASN ** H 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 92 GLN I 123 ASN ** I 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 92 GLN J 123 ASN ** J 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 92 GLN K 123 ASN ** K 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 92 GLN L 123 ASN ** L 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 92 GLN M 123 ASN N 92 GLN N 123 ASN O 92 GLN O 123 ASN ** O 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 92 GLN P 123 ASN ** P 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 92 GLN Q 123 ASN ** Q 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 92 GLN R 123 ASN ** R 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 92 GLN S 123 ASN ** S 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 243 ASN T 92 GLN T 123 ASN ** T 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 92 GLN U 123 ASN V 92 GLN V 123 ASN ** V 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 92 GLN W 123 ASN X 92 GLN X 123 ASN Total number of N/Q/H flips: 53 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8067 moved from start: 0.1479 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.047 61344 Z= 0.448 Angle : 0.713 10.942 83208 Z= 0.378 Chirality : 0.051 0.212 8736 Planarity : 0.006 0.046 10680 Dihedral : 9.530 74.833 8262 Min Nonbonded Distance : 2.063 Molprobity Statistics. All-atom Clashscore : 6.21 Ramachandran Plot: Outliers : 0.01 % Allowed : 4.47 % Favored : 95.52 % Rotamer: Outliers : 6.44 % Allowed : 15.22 % Favored : 78.34 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 9.52 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.13 (0.09), residues: 7248 helix: -1.69 (0.09), residues: 2520 sheet: 0.27 (0.11), residues: 1896 loop : -2.25 (0.10), residues: 2832 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.002 TRP L 83 HIS 0.008 0.002 HIS O 251 PHE 0.015 0.003 PHE X 163 TYR 0.008 0.002 TYR C 248 ARG 0.004 0.001 ARG E 274 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 14496 Ramachandran restraints generated. 7248 Oldfield, 0 Emsley, 7248 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 14496 Ramachandran restraints generated. 7248 Oldfield, 0 Emsley, 7248 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1343 residues out of total 6240 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 414 poor density : 929 time to evaluate : 5.074 Fit side-chains REVERT: A 51 ILE cc_start: 0.9421 (OUTLIER) cc_final: 0.9189 (mt) REVERT: A 108 MET cc_start: 0.8340 (mtm) cc_final: 0.7860 (ttm) REVERT: B 51 ILE cc_start: 0.9414 (OUTLIER) cc_final: 0.9176 (mt) REVERT: B 108 MET cc_start: 0.8335 (mtm) cc_final: 0.7849 (ttm) REVERT: C 51 ILE cc_start: 0.9419 (OUTLIER) cc_final: 0.9183 (mt) REVERT: C 108 MET cc_start: 0.8333 (mtm) cc_final: 0.7845 (ttm) REVERT: D 51 ILE cc_start: 0.9422 (OUTLIER) cc_final: 0.9197 (mt) REVERT: D 108 MET cc_start: 0.8340 (mtm) cc_final: 0.7852 (ttm) REVERT: E 51 ILE cc_start: 0.9421 (OUTLIER) cc_final: 0.9185 (mt) REVERT: E 108 MET cc_start: 0.8335 (mtm) cc_final: 0.7855 (ttm) REVERT: F 51 ILE cc_start: 0.9421 (OUTLIER) cc_final: 0.9187 (mt) REVERT: F 108 MET cc_start: 0.8334 (mtm) cc_final: 0.7849 (ttm) REVERT: G 51 ILE cc_start: 0.9423 (OUTLIER) cc_final: 0.9189 (mt) REVERT: G 108 MET cc_start: 0.8334 (mtm) cc_final: 0.7846 (ttm) REVERT: H 51 ILE cc_start: 0.9422 (OUTLIER) cc_final: 0.9185 (mt) REVERT: H 108 MET cc_start: 0.8341 (mtm) cc_final: 0.7856 (ttm) REVERT: I 51 ILE cc_start: 0.9423 (OUTLIER) cc_final: 0.9187 (mt) REVERT: I 108 MET cc_start: 0.8334 (mtm) cc_final: 0.7854 (ttm) REVERT: J 51 ILE cc_start: 0.9413 (OUTLIER) cc_final: 0.9178 (mt) REVERT: J 108 MET cc_start: 0.8340 (mtm) cc_final: 0.7856 (ttm) REVERT: K 51 ILE cc_start: 0.9419 (OUTLIER) cc_final: 0.9185 (mt) REVERT: K 108 MET cc_start: 0.8340 (mtm) cc_final: 0.7855 (ttm) REVERT: L 51 ILE cc_start: 0.9420 (OUTLIER) cc_final: 0.9184 (mt) REVERT: L 108 MET cc_start: 0.8337 (mtm) cc_final: 0.7860 (ttm) REVERT: M 51 ILE cc_start: 0.9420 (OUTLIER) cc_final: 0.9185 (mt) REVERT: M 108 MET cc_start: 0.8335 (mtm) cc_final: 0.7847 (ttm) REVERT: N 51 ILE cc_start: 0.9421 (OUTLIER) cc_final: 0.9189 (mt) REVERT: N 108 MET cc_start: 0.8334 (mtm) cc_final: 0.7844 (ttm) REVERT: O 51 ILE cc_start: 0.9420 (OUTLIER) cc_final: 0.9194 (mt) REVERT: O 108 MET cc_start: 0.8338 (mtm) cc_final: 0.7849 (ttm) REVERT: P 51 ILE cc_start: 0.9421 (OUTLIER) cc_final: 0.9189 (mt) REVERT: P 108 MET cc_start: 0.8341 (mtm) cc_final: 0.7862 (ttm) REVERT: Q 51 ILE cc_start: 0.9422 (OUTLIER) cc_final: 0.9188 (mt) REVERT: Q 108 MET cc_start: 0.8338 (mtm) cc_final: 0.7852 (ttm) REVERT: R 51 ILE cc_start: 0.9422 (OUTLIER) cc_final: 0.9197 (mt) REVERT: R 108 MET cc_start: 0.8337 (mtm) cc_final: 0.7851 (ttm) REVERT: S 51 ILE cc_start: 0.9423 (OUTLIER) cc_final: 0.9188 (mt) REVERT: S 108 MET cc_start: 0.8336 (mtm) cc_final: 0.7859 (ttm) REVERT: T 51 ILE cc_start: 0.9419 (OUTLIER) cc_final: 0.9186 (mt) REVERT: T 108 MET cc_start: 0.8337 (mtm) cc_final: 0.7844 (ttm) REVERT: U 51 ILE cc_start: 0.9420 (OUTLIER) cc_final: 0.9186 (mt) REVERT: U 108 MET cc_start: 0.8342 (mtm) cc_final: 0.7864 (ttm) REVERT: V 51 ILE cc_start: 0.9422 (OUTLIER) cc_final: 0.9187 (mt) REVERT: V 108 MET cc_start: 0.8334 (mtm) cc_final: 0.7849 (ttm) REVERT: W 51 ILE cc_start: 0.9423 (OUTLIER) cc_final: 0.9186 (mt) REVERT: W 108 MET cc_start: 0.8332 (mtm) cc_final: 0.7847 (ttm) REVERT: X 51 ILE cc_start: 0.9420 (OUTLIER) cc_final: 0.9196 (mt) REVERT: X 108 MET cc_start: 0.8341 (mtm) cc_final: 0.7855 (ttm) outliers start: 414 outliers final: 304 residues processed: 1200 average time/residue: 1.3269 time to fit residues: 2064.3451 Evaluate side-chains 1262 residues out of total 6240 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 328 poor density : 934 time to evaluate : 5.071 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 26 VAL Chi-restraints excluded: chain A residue 51 ILE Chi-restraints excluded: chain A residue 66 THR Chi-restraints excluded: chain A residue 68 GLU Chi-restraints excluded: chain A residue 78 THR Chi-restraints excluded: chain A residue 88 GLU Chi-restraints excluded: chain A residue 90 HIS Chi-restraints excluded: chain A residue 132 ASP Chi-restraints excluded: chain A residue 134 THR Chi-restraints excluded: chain A residue 221 LEU Chi-restraints excluded: chain A residue 257 THR Chi-restraints excluded: chain A residue 282 ASP Chi-restraints excluded: chain A residue 300 THR Chi-restraints excluded: chain B residue 26 VAL Chi-restraints excluded: chain B residue 51 ILE Chi-restraints excluded: chain B residue 66 THR Chi-restraints excluded: chain B residue 68 GLU Chi-restraints excluded: chain B residue 78 THR Chi-restraints excluded: chain B residue 88 GLU Chi-restraints excluded: chain B residue 90 HIS Chi-restraints excluded: chain B residue 132 ASP Chi-restraints excluded: chain B residue 134 THR Chi-restraints excluded: chain B residue 221 LEU Chi-restraints excluded: chain B residue 257 THR Chi-restraints excluded: chain B residue 282 ASP Chi-restraints excluded: chain B residue 300 THR Chi-restraints excluded: chain C residue 26 VAL Chi-restraints excluded: chain C residue 51 ILE Chi-restraints excluded: chain C residue 66 THR Chi-restraints excluded: chain C residue 68 GLU Chi-restraints excluded: chain C residue 78 THR Chi-restraints excluded: chain C residue 88 GLU Chi-restraints excluded: chain C residue 90 HIS Chi-restraints excluded: chain C residue 132 ASP Chi-restraints excluded: chain C residue 134 THR Chi-restraints excluded: chain C residue 221 LEU Chi-restraints excluded: chain C residue 257 THR Chi-restraints excluded: chain C residue 282 ASP Chi-restraints excluded: chain C residue 300 THR Chi-restraints excluded: chain D residue 26 VAL Chi-restraints excluded: chain D residue 51 ILE Chi-restraints excluded: chain D residue 66 THR Chi-restraints excluded: chain D residue 68 GLU Chi-restraints excluded: chain D residue 78 THR Chi-restraints excluded: chain D residue 88 GLU Chi-restraints excluded: chain D residue 90 HIS Chi-restraints excluded: chain D residue 132 ASP Chi-restraints excluded: chain D residue 134 THR Chi-restraints excluded: chain D residue 221 LEU Chi-restraints excluded: chain D residue 257 THR Chi-restraints excluded: chain D residue 282 ASP Chi-restraints excluded: chain D residue 300 THR Chi-restraints excluded: chain E residue 26 VAL Chi-restraints excluded: chain E residue 51 ILE Chi-restraints excluded: chain E residue 66 THR Chi-restraints excluded: chain E residue 68 GLU Chi-restraints excluded: chain E residue 78 THR Chi-restraints excluded: chain E residue 88 GLU Chi-restraints excluded: chain E residue 90 HIS Chi-restraints excluded: chain E residue 132 ASP Chi-restraints excluded: chain E residue 134 THR Chi-restraints excluded: chain E residue 221 LEU Chi-restraints excluded: chain E residue 257 THR Chi-restraints excluded: chain E residue 282 ASP Chi-restraints excluded: chain E residue 300 THR Chi-restraints excluded: chain F residue 26 VAL Chi-restraints excluded: chain F residue 51 ILE Chi-restraints excluded: chain F residue 66 THR Chi-restraints excluded: chain F residue 68 GLU Chi-restraints excluded: chain F residue 71 THR Chi-restraints excluded: chain F residue 78 THR Chi-restraints excluded: chain F residue 88 GLU Chi-restraints excluded: chain F residue 90 HIS Chi-restraints excluded: chain F residue 132 ASP Chi-restraints excluded: chain F residue 134 THR Chi-restraints excluded: chain F residue 221 LEU Chi-restraints excluded: chain F residue 257 THR Chi-restraints excluded: chain F residue 282 ASP Chi-restraints excluded: chain F residue 300 THR Chi-restraints excluded: chain G residue 26 VAL Chi-restraints excluded: chain G residue 51 ILE Chi-restraints excluded: chain G residue 66 THR Chi-restraints excluded: chain G residue 68 GLU Chi-restraints excluded: chain G residue 78 THR Chi-restraints excluded: chain G residue 88 GLU Chi-restraints excluded: chain G residue 90 HIS Chi-restraints excluded: chain G residue 132 ASP Chi-restraints excluded: chain G residue 134 THR Chi-restraints excluded: chain G residue 221 LEU Chi-restraints excluded: chain G residue 244 THR Chi-restraints excluded: chain G residue 257 THR Chi-restraints excluded: chain G residue 282 ASP Chi-restraints excluded: chain G residue 300 THR Chi-restraints excluded: chain H residue 26 VAL Chi-restraints excluded: chain H residue 51 ILE Chi-restraints excluded: chain H residue 66 THR Chi-restraints excluded: chain H residue 68 GLU Chi-restraints excluded: chain H residue 71 THR Chi-restraints excluded: chain H residue 78 THR Chi-restraints excluded: chain H residue 88 GLU Chi-restraints excluded: chain H residue 90 HIS Chi-restraints excluded: chain H residue 132 ASP Chi-restraints excluded: chain H residue 134 THR Chi-restraints excluded: chain H residue 221 LEU Chi-restraints excluded: chain H residue 242 LYS Chi-restraints excluded: chain H residue 257 THR Chi-restraints excluded: chain H residue 282 ASP Chi-restraints excluded: chain H residue 300 THR Chi-restraints excluded: chain I residue 26 VAL Chi-restraints excluded: chain I residue 51 ILE Chi-restraints excluded: chain I residue 66 THR Chi-restraints excluded: chain I residue 68 GLU Chi-restraints excluded: chain I residue 78 THR Chi-restraints excluded: chain I residue 88 GLU Chi-restraints excluded: chain I residue 90 HIS Chi-restraints excluded: chain I residue 132 ASP Chi-restraints excluded: chain I residue 134 THR Chi-restraints excluded: chain I residue 221 LEU Chi-restraints excluded: chain I residue 257 THR Chi-restraints excluded: chain I residue 282 ASP Chi-restraints excluded: chain I residue 300 THR Chi-restraints excluded: chain J residue 26 VAL Chi-restraints excluded: chain J residue 51 ILE Chi-restraints excluded: chain J residue 66 THR Chi-restraints excluded: chain J residue 68 GLU Chi-restraints excluded: chain J residue 71 THR Chi-restraints excluded: chain J residue 78 THR Chi-restraints excluded: chain J residue 88 GLU Chi-restraints excluded: chain J residue 90 HIS Chi-restraints excluded: chain J residue 132 ASP Chi-restraints excluded: chain J residue 134 THR Chi-restraints excluded: chain J residue 221 LEU Chi-restraints excluded: chain J residue 257 THR Chi-restraints excluded: chain J residue 282 ASP Chi-restraints excluded: chain J residue 300 THR Chi-restraints excluded: chain K residue 26 VAL Chi-restraints excluded: chain K residue 51 ILE Chi-restraints excluded: chain K residue 66 THR Chi-restraints excluded: chain K residue 68 GLU Chi-restraints excluded: chain K residue 78 THR Chi-restraints excluded: chain K residue 88 GLU Chi-restraints excluded: chain K residue 90 HIS Chi-restraints excluded: chain K residue 132 ASP Chi-restraints excluded: chain K residue 134 THR Chi-restraints excluded: chain K residue 221 LEU Chi-restraints excluded: chain K residue 257 THR Chi-restraints excluded: chain K residue 282 ASP Chi-restraints excluded: chain K residue 300 THR Chi-restraints excluded: chain L residue 26 VAL Chi-restraints excluded: chain L residue 51 ILE Chi-restraints excluded: chain L residue 66 THR Chi-restraints excluded: chain L residue 68 GLU Chi-restraints excluded: chain L residue 71 THR Chi-restraints excluded: chain L residue 78 THR Chi-restraints excluded: chain L residue 88 GLU Chi-restraints excluded: chain L residue 90 HIS Chi-restraints excluded: chain L residue 132 ASP Chi-restraints excluded: chain L residue 134 THR Chi-restraints excluded: chain L residue 221 LEU Chi-restraints excluded: chain L residue 257 THR Chi-restraints excluded: chain L residue 282 ASP Chi-restraints excluded: chain L residue 300 THR Chi-restraints excluded: chain M residue 26 VAL Chi-restraints excluded: chain M residue 51 ILE Chi-restraints excluded: chain M residue 66 THR Chi-restraints excluded: chain M residue 68 GLU Chi-restraints excluded: chain M residue 78 THR Chi-restraints excluded: chain M residue 88 GLU Chi-restraints excluded: chain M residue 90 HIS Chi-restraints excluded: chain M residue 132 ASP Chi-restraints excluded: chain M residue 134 THR Chi-restraints excluded: chain M residue 221 LEU Chi-restraints excluded: chain M residue 244 THR Chi-restraints excluded: chain M residue 257 THR Chi-restraints excluded: chain M residue 282 ASP Chi-restraints excluded: chain M residue 300 THR Chi-restraints excluded: chain N residue 26 VAL Chi-restraints excluded: chain N residue 51 ILE Chi-restraints excluded: chain N residue 66 THR Chi-restraints excluded: chain N residue 68 GLU Chi-restraints excluded: chain N residue 78 THR Chi-restraints excluded: chain N residue 88 GLU Chi-restraints excluded: chain N residue 90 HIS Chi-restraints excluded: chain N residue 132 ASP Chi-restraints excluded: chain N residue 134 THR Chi-restraints excluded: chain N residue 221 LEU Chi-restraints excluded: chain N residue 257 THR Chi-restraints excluded: chain N residue 282 ASP Chi-restraints excluded: chain N residue 300 THR Chi-restraints excluded: chain O residue 26 VAL Chi-restraints excluded: chain O residue 51 ILE Chi-restraints excluded: chain O residue 66 THR Chi-restraints excluded: chain O residue 68 GLU Chi-restraints excluded: chain O residue 78 THR Chi-restraints excluded: chain O residue 88 GLU Chi-restraints excluded: chain O residue 90 HIS Chi-restraints excluded: chain O residue 132 ASP Chi-restraints excluded: chain O residue 134 THR Chi-restraints excluded: chain O residue 221 LEU Chi-restraints excluded: chain O residue 257 THR Chi-restraints excluded: chain O residue 282 ASP Chi-restraints excluded: chain O residue 300 THR Chi-restraints excluded: chain P residue 26 VAL Chi-restraints excluded: chain P residue 51 ILE Chi-restraints excluded: chain P residue 66 THR Chi-restraints excluded: chain P residue 68 GLU Chi-restraints excluded: chain P residue 71 THR Chi-restraints excluded: chain P residue 78 THR Chi-restraints excluded: chain P residue 88 GLU Chi-restraints excluded: chain P residue 90 HIS Chi-restraints excluded: chain P residue 132 ASP Chi-restraints excluded: chain P residue 134 THR Chi-restraints excluded: chain P residue 221 LEU Chi-restraints excluded: chain P residue 257 THR Chi-restraints excluded: chain P residue 282 ASP Chi-restraints excluded: chain P residue 300 THR Chi-restraints excluded: chain Q residue 26 VAL Chi-restraints excluded: chain Q residue 51 ILE Chi-restraints excluded: chain Q residue 66 THR Chi-restraints excluded: chain Q residue 68 GLU Chi-restraints excluded: chain Q residue 78 THR Chi-restraints excluded: chain Q residue 88 GLU Chi-restraints excluded: chain Q residue 90 HIS Chi-restraints excluded: chain Q residue 132 ASP Chi-restraints excluded: chain Q residue 134 THR Chi-restraints excluded: chain Q residue 221 LEU Chi-restraints excluded: chain Q residue 244 THR Chi-restraints excluded: chain Q residue 257 THR Chi-restraints excluded: chain Q residue 282 ASP Chi-restraints excluded: chain Q residue 300 THR Chi-restraints excluded: chain R residue 26 VAL Chi-restraints excluded: chain R residue 51 ILE Chi-restraints excluded: chain R residue 66 THR Chi-restraints excluded: chain R residue 68 GLU Chi-restraints excluded: chain R residue 78 THR Chi-restraints excluded: chain R residue 88 GLU Chi-restraints excluded: chain R residue 90 HIS Chi-restraints excluded: chain R residue 132 ASP Chi-restraints excluded: chain R residue 134 THR Chi-restraints excluded: chain R residue 221 LEU Chi-restraints excluded: chain R residue 244 THR Chi-restraints excluded: chain R residue 257 THR Chi-restraints excluded: chain R residue 282 ASP Chi-restraints excluded: chain R residue 300 THR Chi-restraints excluded: chain S residue 26 VAL Chi-restraints excluded: chain S residue 51 ILE Chi-restraints excluded: chain S residue 66 THR Chi-restraints excluded: chain S residue 68 GLU Chi-restraints excluded: chain S residue 71 THR Chi-restraints excluded: chain S residue 78 THR Chi-restraints excluded: chain S residue 88 GLU Chi-restraints excluded: chain S residue 90 HIS Chi-restraints excluded: chain S residue 132 ASP Chi-restraints excluded: chain S residue 134 THR Chi-restraints excluded: chain S residue 221 LEU Chi-restraints excluded: chain S residue 257 THR Chi-restraints excluded: chain S residue 282 ASP Chi-restraints excluded: chain S residue 300 THR Chi-restraints excluded: chain T residue 26 VAL Chi-restraints excluded: chain T residue 51 ILE Chi-restraints excluded: chain T residue 66 THR Chi-restraints excluded: chain T residue 68 GLU Chi-restraints excluded: chain T residue 78 THR Chi-restraints excluded: chain T residue 88 GLU Chi-restraints excluded: chain T residue 90 HIS Chi-restraints excluded: chain T residue 132 ASP Chi-restraints excluded: chain T residue 134 THR Chi-restraints excluded: chain T residue 221 LEU Chi-restraints excluded: chain T residue 244 THR Chi-restraints excluded: chain T residue 257 THR Chi-restraints excluded: chain T residue 282 ASP Chi-restraints excluded: chain T residue 300 THR Chi-restraints excluded: chain U residue 26 VAL Chi-restraints excluded: chain U residue 51 ILE Chi-restraints excluded: chain U residue 66 THR Chi-restraints excluded: chain U residue 68 GLU Chi-restraints excluded: chain U residue 71 THR Chi-restraints excluded: chain U residue 78 THR Chi-restraints excluded: chain U residue 88 GLU Chi-restraints excluded: chain U residue 90 HIS Chi-restraints excluded: chain U residue 132 ASP Chi-restraints excluded: chain U residue 134 THR Chi-restraints excluded: chain U residue 221 LEU Chi-restraints excluded: chain U residue 244 THR Chi-restraints excluded: chain U residue 257 THR Chi-restraints excluded: chain U residue 282 ASP Chi-restraints excluded: chain U residue 300 THR Chi-restraints excluded: chain V residue 26 VAL Chi-restraints excluded: chain V residue 51 ILE Chi-restraints excluded: chain V residue 66 THR Chi-restraints excluded: chain V residue 68 GLU Chi-restraints excluded: chain V residue 78 THR Chi-restraints excluded: chain V residue 88 GLU Chi-restraints excluded: chain V residue 90 HIS Chi-restraints excluded: chain V residue 132 ASP Chi-restraints excluded: chain V residue 134 THR Chi-restraints excluded: chain V residue 221 LEU Chi-restraints excluded: chain V residue 244 THR Chi-restraints excluded: chain V residue 257 THR Chi-restraints excluded: chain V residue 282 ASP Chi-restraints excluded: chain V residue 300 THR Chi-restraints excluded: chain W residue 26 VAL Chi-restraints excluded: chain W residue 51 ILE Chi-restraints excluded: chain W residue 66 THR Chi-restraints excluded: chain W residue 68 GLU Chi-restraints excluded: chain W residue 78 THR Chi-restraints excluded: chain W residue 88 GLU Chi-restraints excluded: chain W residue 90 HIS Chi-restraints excluded: chain W residue 132 ASP Chi-restraints excluded: chain W residue 134 THR Chi-restraints excluded: chain W residue 221 LEU Chi-restraints excluded: chain W residue 244 THR Chi-restraints excluded: chain W residue 257 THR Chi-restraints excluded: chain W residue 282 ASP Chi-restraints excluded: chain W residue 300 THR Chi-restraints excluded: chain X residue 26 VAL Chi-restraints excluded: chain X residue 51 ILE Chi-restraints excluded: chain X residue 66 THR Chi-restraints excluded: chain X residue 68 GLU Chi-restraints excluded: chain X residue 78 THR Chi-restraints excluded: chain X residue 88 GLU Chi-restraints excluded: chain X residue 90 HIS Chi-restraints excluded: chain X residue 132 ASP Chi-restraints excluded: chain X residue 134 THR Chi-restraints excluded: chain X residue 221 LEU Chi-restraints excluded: chain X residue 257 THR Chi-restraints excluded: chain X residue 282 ASP Chi-restraints excluded: chain X residue 300 THR Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 720 random chunks: chunk 579 optimal weight: 4.9990 chunk 395 optimal weight: 4.9990 chunk 10 optimal weight: 5.9990 chunk 518 optimal weight: 7.9990 chunk 287 optimal weight: 0.6980 chunk 593 optimal weight: 6.9990 chunk 481 optimal weight: 1.9990 chunk 0 optimal weight: 7.9990 chunk 355 optimal weight: 0.8980 chunk 624 optimal weight: 0.9980 chunk 175 optimal weight: 3.9990 overall best weight: 1.7184 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 48 GLN A 92 GLN A 123 ASN ** A 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 92 GLN B 123 ASN ** B 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 48 GLN C 92 GLN C 123 ASN C 154 GLN D 48 GLN D 92 GLN D 123 ASN ** D 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 48 GLN E 92 GLN E 123 ASN ** E 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 48 GLN F 92 GLN F 123 ASN F 154 GLN G 48 GLN G 92 GLN G 123 ASN ** G 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 48 GLN H 92 GLN H 123 ASN ** H 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 223 ASN H 247 GLN I 48 GLN I 92 GLN I 123 ASN ** I 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 92 GLN J 123 ASN ** J 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 48 GLN K 92 GLN K 123 ASN ** K 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 48 GLN L 92 GLN L 123 ASN ** L 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 48 GLN M 92 GLN M 123 ASN ** M 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 48 GLN N 92 GLN N 123 ASN ** N 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 48 GLN O 92 GLN O 123 ASN ** O 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 48 GLN P 92 GLN P 123 ASN ** P 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 48 GLN Q 92 GLN Q 123 ASN ** Q 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 48 GLN R 92 GLN R 123 ASN ** R 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 48 GLN S 92 GLN S 123 ASN ** S 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 92 GLN T 123 ASN ** T 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 48 GLN U 92 GLN U 123 ASN ** U 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 48 GLN V 92 GLN V 123 ASN ** V 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 48 GLN W 92 GLN W 123 ASN ** W 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** X 48 GLN X 92 GLN X 123 ASN ** X 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 73 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8013 moved from start: 0.1700 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.038 61344 Z= 0.209 Angle : 0.589 10.839 83208 Z= 0.310 Chirality : 0.046 0.189 8736 Planarity : 0.005 0.041 10680 Dihedral : 9.126 75.322 8262 Min Nonbonded Distance : 2.112 Molprobity Statistics. All-atom Clashscore : 5.57 Ramachandran Plot: Outliers : 0.01 % Allowed : 2.50 % Favored : 97.49 % Rotamer: Outliers : 4.94 % Allowed : 17.55 % Favored : 77.50 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 9.52 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.80 (0.09), residues: 7248 helix: -1.33 (0.09), residues: 2544 sheet: 0.30 (0.11), residues: 1896 loop : -2.03 (0.10), residues: 2808 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.002 TRP I 83 HIS 0.006 0.001 HIS H 251 PHE 0.012 0.002 PHE S 163 TYR 0.007 0.001 TYR L 117 ARG 0.002 0.000 ARG C 159 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 14496 Ramachandran restraints generated. 7248 Oldfield, 0 Emsley, 7248 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 14496 Ramachandran restraints generated. 7248 Oldfield, 0 Emsley, 7248 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1316 residues out of total 6240 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 318 poor density : 998 time to evaluate : 5.115 Fit side-chains REVERT: A 108 MET cc_start: 0.8292 (mtm) cc_final: 0.7819 (ttm) REVERT: B 108 MET cc_start: 0.8284 (mtm) cc_final: 0.7814 (ttm) REVERT: C 108 MET cc_start: 0.8286 (mtm) cc_final: 0.7812 (ttm) REVERT: D 108 MET cc_start: 0.8292 (mtm) cc_final: 0.7818 (ttm) REVERT: E 108 MET cc_start: 0.8286 (mtm) cc_final: 0.7818 (ttm) REVERT: F 108 MET cc_start: 0.8285 (mtm) cc_final: 0.7812 (ttm) REVERT: G 108 MET cc_start: 0.8287 (mtm) cc_final: 0.7810 (ttm) REVERT: H 108 MET cc_start: 0.8292 (mtm) cc_final: 0.7823 (ttm) REVERT: I 108 MET cc_start: 0.8283 (mtm) cc_final: 0.7813 (ttm) REVERT: J 108 MET cc_start: 0.8290 (mtm) cc_final: 0.7815 (ttm) REVERT: K 108 MET cc_start: 0.8292 (mtm) cc_final: 0.7813 (ttm) REVERT: L 108 MET cc_start: 0.8288 (mtm) cc_final: 0.7819 (ttm) REVERT: M 108 MET cc_start: 0.8285 (mtm) cc_final: 0.7811 (ttm) REVERT: N 108 MET cc_start: 0.8287 (mtm) cc_final: 0.7812 (ttm) REVERT: O 108 MET cc_start: 0.8291 (mtm) cc_final: 0.7817 (ttm) REVERT: P 108 MET cc_start: 0.8291 (mtm) cc_final: 0.7820 (ttm) REVERT: Q 108 MET cc_start: 0.8291 (mtm) cc_final: 0.7819 (ttm) REVERT: R 108 MET cc_start: 0.8287 (mtm) cc_final: 0.7814 (ttm) REVERT: S 108 MET cc_start: 0.8284 (mtm) cc_final: 0.7818 (ttm) REVERT: T 108 MET cc_start: 0.8286 (mtm) cc_final: 0.7811 (ttm) REVERT: U 108 MET cc_start: 0.8291 (mtm) cc_final: 0.7821 (ttm) REVERT: V 108 MET cc_start: 0.8283 (mtm) cc_final: 0.7809 (ttm) REVERT: W 108 MET cc_start: 0.8285 (mtm) cc_final: 0.7810 (ttm) REVERT: X 108 MET cc_start: 0.8292 (mtm) cc_final: 0.7823 (ttm) outliers start: 318 outliers final: 251 residues processed: 1211 average time/residue: 1.3953 time to fit residues: 2165.7209 Evaluate side-chains 1217 residues out of total 6240 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 251 poor density : 966 time to evaluate : 5.033 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 26 VAL Chi-restraints excluded: chain A residue 66 THR Chi-restraints excluded: chain A residue 68 GLU Chi-restraints excluded: chain A residue 78 THR Chi-restraints excluded: chain A residue 88 GLU Chi-restraints excluded: chain A residue 90 HIS Chi-restraints excluded: chain A residue 221 LEU Chi-restraints excluded: chain A residue 257 THR Chi-restraints excluded: chain A residue 282 ASP Chi-restraints excluded: chain A residue 300 THR Chi-restraints excluded: chain B residue 26 VAL Chi-restraints excluded: chain B residue 66 THR Chi-restraints excluded: chain B residue 68 GLU Chi-restraints excluded: chain B residue 78 THR Chi-restraints excluded: chain B residue 88 GLU Chi-restraints excluded: chain B residue 90 HIS Chi-restraints excluded: chain B residue 221 LEU Chi-restraints excluded: chain B residue 257 THR Chi-restraints excluded: chain B residue 282 ASP Chi-restraints excluded: chain B residue 300 THR Chi-restraints excluded: chain C residue 26 VAL Chi-restraints excluded: chain C residue 66 THR Chi-restraints excluded: chain C residue 68 GLU Chi-restraints excluded: chain C residue 78 THR Chi-restraints excluded: chain C residue 88 GLU Chi-restraints excluded: chain C residue 90 HIS Chi-restraints excluded: chain C residue 221 LEU Chi-restraints excluded: chain C residue 257 THR Chi-restraints excluded: chain C residue 282 ASP Chi-restraints excluded: chain C residue 300 THR Chi-restraints excluded: chain D residue 26 VAL Chi-restraints excluded: chain D residue 66 THR Chi-restraints excluded: chain D residue 68 GLU Chi-restraints excluded: chain D residue 71 THR Chi-restraints excluded: chain D residue 78 THR Chi-restraints excluded: chain D residue 88 GLU Chi-restraints excluded: chain D residue 90 HIS Chi-restraints excluded: chain D residue 221 LEU Chi-restraints excluded: chain D residue 257 THR Chi-restraints excluded: chain D residue 282 ASP Chi-restraints excluded: chain D residue 300 THR Chi-restraints excluded: chain E residue 26 VAL Chi-restraints excluded: chain E residue 66 THR Chi-restraints excluded: chain E residue 68 GLU Chi-restraints excluded: chain E residue 71 THR Chi-restraints excluded: chain E residue 78 THR Chi-restraints excluded: chain E residue 88 GLU Chi-restraints excluded: chain E residue 90 HIS Chi-restraints excluded: chain E residue 221 LEU Chi-restraints excluded: chain E residue 257 THR Chi-restraints excluded: chain E residue 282 ASP Chi-restraints excluded: chain E residue 300 THR Chi-restraints excluded: chain F residue 26 VAL Chi-restraints excluded: chain F residue 66 THR Chi-restraints excluded: chain F residue 68 GLU Chi-restraints excluded: chain F residue 78 THR Chi-restraints excluded: chain F residue 88 GLU Chi-restraints excluded: chain F residue 90 HIS Chi-restraints excluded: chain F residue 221 LEU Chi-restraints excluded: chain F residue 257 THR Chi-restraints excluded: chain F residue 282 ASP Chi-restraints excluded: chain F residue 300 THR Chi-restraints excluded: chain G residue 26 VAL Chi-restraints excluded: chain G residue 66 THR Chi-restraints excluded: chain G residue 68 GLU Chi-restraints excluded: chain G residue 78 THR Chi-restraints excluded: chain G residue 88 GLU Chi-restraints excluded: chain G residue 90 HIS Chi-restraints excluded: chain G residue 221 LEU Chi-restraints excluded: chain G residue 257 THR Chi-restraints excluded: chain G residue 282 ASP Chi-restraints excluded: chain G residue 300 THR Chi-restraints excluded: chain H residue 26 VAL Chi-restraints excluded: chain H residue 66 THR Chi-restraints excluded: chain H residue 68 GLU Chi-restraints excluded: chain H residue 78 THR Chi-restraints excluded: chain H residue 88 GLU Chi-restraints excluded: chain H residue 90 HIS Chi-restraints excluded: chain H residue 221 LEU Chi-restraints excluded: chain H residue 257 THR Chi-restraints excluded: chain H residue 282 ASP Chi-restraints excluded: chain H residue 300 THR Chi-restraints excluded: chain I residue 26 VAL Chi-restraints excluded: chain I residue 66 THR Chi-restraints excluded: chain I residue 68 GLU Chi-restraints excluded: chain I residue 71 THR Chi-restraints excluded: chain I residue 78 THR Chi-restraints excluded: chain I residue 88 GLU Chi-restraints excluded: chain I residue 90 HIS Chi-restraints excluded: chain I residue 257 THR Chi-restraints excluded: chain I residue 282 ASP Chi-restraints excluded: chain I residue 300 THR Chi-restraints excluded: chain J residue 26 VAL Chi-restraints excluded: chain J residue 66 THR Chi-restraints excluded: chain J residue 68 GLU Chi-restraints excluded: chain J residue 78 THR Chi-restraints excluded: chain J residue 88 GLU Chi-restraints excluded: chain J residue 90 HIS Chi-restraints excluded: chain J residue 257 THR Chi-restraints excluded: chain J residue 282 ASP Chi-restraints excluded: chain J residue 300 THR Chi-restraints excluded: chain K residue 26 VAL Chi-restraints excluded: chain K residue 66 THR Chi-restraints excluded: chain K residue 68 GLU Chi-restraints excluded: chain K residue 71 THR Chi-restraints excluded: chain K residue 78 THR Chi-restraints excluded: chain K residue 88 GLU Chi-restraints excluded: chain K residue 90 HIS Chi-restraints excluded: chain K residue 257 THR Chi-restraints excluded: chain K residue 282 ASP Chi-restraints excluded: chain K residue 300 THR Chi-restraints excluded: chain L residue 26 VAL Chi-restraints excluded: chain L residue 66 THR Chi-restraints excluded: chain L residue 68 GLU Chi-restraints excluded: chain L residue 78 THR Chi-restraints excluded: chain L residue 88 GLU Chi-restraints excluded: chain L residue 90 HIS Chi-restraints excluded: chain L residue 221 LEU Chi-restraints excluded: chain L residue 257 THR Chi-restraints excluded: chain L residue 282 ASP Chi-restraints excluded: chain L residue 300 THR Chi-restraints excluded: chain M residue 26 VAL Chi-restraints excluded: chain M residue 66 THR Chi-restraints excluded: chain M residue 68 GLU Chi-restraints excluded: chain M residue 78 THR Chi-restraints excluded: chain M residue 88 GLU Chi-restraints excluded: chain M residue 90 HIS Chi-restraints excluded: chain M residue 221 LEU Chi-restraints excluded: chain M residue 244 THR Chi-restraints excluded: chain M residue 257 THR Chi-restraints excluded: chain M residue 282 ASP Chi-restraints excluded: chain M residue 300 THR Chi-restraints excluded: chain N residue 26 VAL Chi-restraints excluded: chain N residue 66 THR Chi-restraints excluded: chain N residue 68 GLU Chi-restraints excluded: chain N residue 71 THR Chi-restraints excluded: chain N residue 78 THR Chi-restraints excluded: chain N residue 88 GLU Chi-restraints excluded: chain N residue 90 HIS Chi-restraints excluded: chain N residue 221 LEU Chi-restraints excluded: chain N residue 257 THR Chi-restraints excluded: chain N residue 282 ASP Chi-restraints excluded: chain N residue 300 THR Chi-restraints excluded: chain O residue 26 VAL Chi-restraints excluded: chain O residue 66 THR Chi-restraints excluded: chain O residue 68 GLU Chi-restraints excluded: chain O residue 71 THR Chi-restraints excluded: chain O residue 78 THR Chi-restraints excluded: chain O residue 88 GLU Chi-restraints excluded: chain O residue 90 HIS Chi-restraints excluded: chain O residue 221 LEU Chi-restraints excluded: chain O residue 257 THR Chi-restraints excluded: chain O residue 282 ASP Chi-restraints excluded: chain O residue 300 THR Chi-restraints excluded: chain P residue 26 VAL Chi-restraints excluded: chain P residue 66 THR Chi-restraints excluded: chain P residue 68 GLU Chi-restraints excluded: chain P residue 78 THR Chi-restraints excluded: chain P residue 88 GLU Chi-restraints excluded: chain P residue 90 HIS Chi-restraints excluded: chain P residue 221 LEU Chi-restraints excluded: chain P residue 257 THR Chi-restraints excluded: chain P residue 282 ASP Chi-restraints excluded: chain P residue 300 THR Chi-restraints excluded: chain Q residue 26 VAL Chi-restraints excluded: chain Q residue 66 THR Chi-restraints excluded: chain Q residue 68 GLU Chi-restraints excluded: chain Q residue 71 THR Chi-restraints excluded: chain Q residue 78 THR Chi-restraints excluded: chain Q residue 88 GLU Chi-restraints excluded: chain Q residue 90 HIS Chi-restraints excluded: chain Q residue 221 LEU Chi-restraints excluded: chain Q residue 244 THR Chi-restraints excluded: chain Q residue 257 THR Chi-restraints excluded: chain Q residue 282 ASP Chi-restraints excluded: chain Q residue 300 THR Chi-restraints excluded: chain R residue 26 VAL Chi-restraints excluded: chain R residue 66 THR Chi-restraints excluded: chain R residue 68 GLU Chi-restraints excluded: chain R residue 71 THR Chi-restraints excluded: chain R residue 78 THR Chi-restraints excluded: chain R residue 88 GLU Chi-restraints excluded: chain R residue 90 HIS Chi-restraints excluded: chain R residue 221 LEU Chi-restraints excluded: chain R residue 257 THR Chi-restraints excluded: chain R residue 282 ASP Chi-restraints excluded: chain R residue 300 THR Chi-restraints excluded: chain S residue 26 VAL Chi-restraints excluded: chain S residue 66 THR Chi-restraints excluded: chain S residue 68 GLU Chi-restraints excluded: chain S residue 78 THR Chi-restraints excluded: chain S residue 88 GLU Chi-restraints excluded: chain S residue 90 HIS Chi-restraints excluded: chain S residue 221 LEU Chi-restraints excluded: chain S residue 257 THR Chi-restraints excluded: chain S residue 282 ASP Chi-restraints excluded: chain S residue 300 THR Chi-restraints excluded: chain T residue 26 VAL Chi-restraints excluded: chain T residue 66 THR Chi-restraints excluded: chain T residue 68 GLU Chi-restraints excluded: chain T residue 78 THR Chi-restraints excluded: chain T residue 88 GLU Chi-restraints excluded: chain T residue 90 HIS Chi-restraints excluded: chain T residue 221 LEU Chi-restraints excluded: chain T residue 244 THR Chi-restraints excluded: chain T residue 257 THR Chi-restraints excluded: chain T residue 282 ASP Chi-restraints excluded: chain T residue 300 THR Chi-restraints excluded: chain U residue 26 VAL Chi-restraints excluded: chain U residue 66 THR Chi-restraints excluded: chain U residue 68 GLU Chi-restraints excluded: chain U residue 78 THR Chi-restraints excluded: chain U residue 88 GLU Chi-restraints excluded: chain U residue 90 HIS Chi-restraints excluded: chain U residue 221 LEU Chi-restraints excluded: chain U residue 257 THR Chi-restraints excluded: chain U residue 282 ASP Chi-restraints excluded: chain U residue 300 THR Chi-restraints excluded: chain V residue 26 VAL Chi-restraints excluded: chain V residue 66 THR Chi-restraints excluded: chain V residue 68 GLU Chi-restraints excluded: chain V residue 78 THR Chi-restraints excluded: chain V residue 88 GLU Chi-restraints excluded: chain V residue 90 HIS Chi-restraints excluded: chain V residue 221 LEU Chi-restraints excluded: chain V residue 244 THR Chi-restraints excluded: chain V residue 257 THR Chi-restraints excluded: chain V residue 282 ASP Chi-restraints excluded: chain V residue 300 THR Chi-restraints excluded: chain W residue 26 VAL Chi-restraints excluded: chain W residue 66 THR Chi-restraints excluded: chain W residue 68 GLU Chi-restraints excluded: chain W residue 71 THR Chi-restraints excluded: chain W residue 78 THR Chi-restraints excluded: chain W residue 88 GLU Chi-restraints excluded: chain W residue 90 HIS Chi-restraints excluded: chain W residue 221 LEU Chi-restraints excluded: chain W residue 257 THR Chi-restraints excluded: chain W residue 282 ASP Chi-restraints excluded: chain W residue 300 THR Chi-restraints excluded: chain X residue 26 VAL Chi-restraints excluded: chain X residue 66 THR Chi-restraints excluded: chain X residue 68 GLU Chi-restraints excluded: chain X residue 71 THR Chi-restraints excluded: chain X residue 78 THR Chi-restraints excluded: chain X residue 88 GLU Chi-restraints excluded: chain X residue 90 HIS Chi-restraints excluded: chain X residue 221 LEU Chi-restraints excluded: chain X residue 257 THR Chi-restraints excluded: chain X residue 282 ASP Chi-restraints excluded: chain X residue 300 THR Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 720 random chunks: chunk 234 optimal weight: 2.9990 chunk 626 optimal weight: 4.9990 chunk 137 optimal weight: 5.9990 chunk 408 optimal weight: 4.9990 chunk 171 optimal weight: 6.9990 chunk 696 optimal weight: 9.9990 chunk 578 optimal weight: 9.9990 chunk 322 optimal weight: 10.0000 chunk 57 optimal weight: 0.9980 chunk 230 optimal weight: 3.9990 chunk 365 optimal weight: 5.9990 overall best weight: 3.5988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 92 GLN A 123 ASN B 92 GLN B 123 ASN ** B 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 92 GLN C 123 ASN C 154 GLN D 92 GLN D 123 ASN E 92 GLN E 123 ASN ** E 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 92 GLN F 123 ASN F 154 GLN G 92 GLN G 123 ASN ** G 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 92 GLN H 123 ASN ** H 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 243 ASN I 92 GLN I 123 ASN ** I 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 92 GLN J 123 ASN ** J 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 92 GLN K 123 ASN ** K 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 92 GLN L 123 ASN ** L 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 92 GLN M 123 ASN N 92 GLN N 123 ASN O 92 GLN O 123 ASN ** O 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 92 GLN P 123 ASN ** P 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 92 GLN Q 123 ASN ** Q 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 92 GLN R 123 ASN ** R 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 92 GLN S 123 ASN ** S 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 92 GLN T 123 ASN ** T 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 92 GLN U 123 ASN ** U 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 243 ASN V 92 GLN V 123 ASN ** V 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 92 GLN W 123 ASN X 92 GLN X 123 ASN Total number of N/Q/H flips: 52 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8045 moved from start: 0.1655 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.058 61344 Z= 0.352 Angle : 0.659 10.815 83208 Z= 0.348 Chirality : 0.048 0.179 8736 Planarity : 0.006 0.045 10680 Dihedral : 9.237 75.963 8256 Min Nonbonded Distance : 2.063 Molprobity Statistics. All-atom Clashscore : 5.52 Ramachandran Plot: Outliers : 0.01 % Allowed : 4.15 % Favored : 95.83 % Rotamer: Outliers : 5.55 % Allowed : 18.28 % Favored : 76.17 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 9.52 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.81 (0.09), residues: 7248 helix: -1.30 (0.09), residues: 2520 sheet: 0.29 (0.11), residues: 1896 loop : -2.07 (0.10), residues: 2832 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.002 TRP D 83 HIS 0.007 0.002 HIS E 251 PHE 0.014 0.002 PHE I 163 TYR 0.010 0.001 TYR L 117 ARG 0.002 0.000 ARG Q 274 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 14496 Ramachandran restraints generated. 7248 Oldfield, 0 Emsley, 7248 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 14496 Ramachandran restraints generated. 7248 Oldfield, 0 Emsley, 7248 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1290 residues out of total 6240 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 357 poor density : 933 time to evaluate : 5.179 Fit side-chains REVERT: A 51 ILE cc_start: 0.9383 (OUTLIER) cc_final: 0.9147 (mt) REVERT: A 108 MET cc_start: 0.8336 (mtm) cc_final: 0.7853 (ttm) REVERT: B 51 ILE cc_start: 0.9381 (OUTLIER) cc_final: 0.9141 (mt) REVERT: B 108 MET cc_start: 0.8330 (mtm) cc_final: 0.7846 (ttm) REVERT: C 51 ILE cc_start: 0.9380 (OUTLIER) cc_final: 0.9141 (mt) REVERT: C 108 MET cc_start: 0.8330 (mtm) cc_final: 0.7841 (ttm) REVERT: D 51 ILE cc_start: 0.9380 (OUTLIER) cc_final: 0.9146 (mt) REVERT: D 108 MET cc_start: 0.8335 (mtm) cc_final: 0.7849 (ttm) REVERT: E 51 ILE cc_start: 0.9383 (OUTLIER) cc_final: 0.9146 (mt) REVERT: E 108 MET cc_start: 0.8331 (mtm) cc_final: 0.7851 (ttm) REVERT: F 51 ILE cc_start: 0.9384 (OUTLIER) cc_final: 0.9144 (mt) REVERT: F 108 MET cc_start: 0.8328 (mtm) cc_final: 0.7847 (ttm) REVERT: G 51 ILE cc_start: 0.9386 (OUTLIER) cc_final: 0.9148 (mt) REVERT: G 108 MET cc_start: 0.8331 (mtm) cc_final: 0.7842 (ttm) REVERT: H 51 ILE cc_start: 0.9385 (OUTLIER) cc_final: 0.9146 (mt) REVERT: H 108 MET cc_start: 0.8336 (mtm) cc_final: 0.7853 (ttm) REVERT: I 51 ILE cc_start: 0.9384 (OUTLIER) cc_final: 0.9144 (mt) REVERT: I 108 MET cc_start: 0.8328 (mtm) cc_final: 0.7847 (ttm) REVERT: J 51 ILE cc_start: 0.9371 (OUTLIER) cc_final: 0.9134 (mt) REVERT: J 108 MET cc_start: 0.8333 (mtm) cc_final: 0.7846 (ttm) REVERT: K 51 ILE cc_start: 0.9382 (OUTLIER) cc_final: 0.9144 (mt) REVERT: K 108 MET cc_start: 0.8334 (mtm) cc_final: 0.7847 (ttm) REVERT: L 51 ILE cc_start: 0.9383 (OUTLIER) cc_final: 0.9144 (mt) REVERT: L 108 MET cc_start: 0.8332 (mtm) cc_final: 0.7849 (ttm) REVERT: M 51 ILE cc_start: 0.9383 (OUTLIER) cc_final: 0.9142 (mt) REVERT: M 108 MET cc_start: 0.8333 (mtm) cc_final: 0.7843 (ttm) REVERT: N 51 ILE cc_start: 0.9381 (OUTLIER) cc_final: 0.9145 (mt) REVERT: N 108 MET cc_start: 0.8331 (mtm) cc_final: 0.7840 (ttm) REVERT: O 51 ILE cc_start: 0.9378 (OUTLIER) cc_final: 0.9143 (mt) REVERT: O 108 MET cc_start: 0.8335 (mtm) cc_final: 0.7847 (ttm) REVERT: P 51 ILE cc_start: 0.9384 (OUTLIER) cc_final: 0.9149 (mt) REVERT: P 108 MET cc_start: 0.8334 (mtm) cc_final: 0.7852 (ttm) REVERT: Q 51 ILE cc_start: 0.9382 (OUTLIER) cc_final: 0.9146 (mt) REVERT: Q 108 MET cc_start: 0.8336 (mtm) cc_final: 0.7849 (ttm) REVERT: R 51 ILE cc_start: 0.9382 (OUTLIER) cc_final: 0.9148 (mt) REVERT: R 108 MET cc_start: 0.8333 (mtm) cc_final: 0.7847 (ttm) REVERT: S 51 ILE cc_start: 0.9385 (OUTLIER) cc_final: 0.9147 (mt) REVERT: S 108 MET cc_start: 0.8332 (mtm) cc_final: 0.7849 (ttm) REVERT: T 51 ILE cc_start: 0.9388 (OUTLIER) cc_final: 0.9152 (mt) REVERT: T 108 MET cc_start: 0.8331 (mtm) cc_final: 0.7842 (ttm) REVERT: U 51 ILE cc_start: 0.9384 (OUTLIER) cc_final: 0.9145 (mt) REVERT: U 108 MET cc_start: 0.8335 (mtm) cc_final: 0.7850 (ttm) REVERT: V 51 ILE cc_start: 0.9384 (OUTLIER) cc_final: 0.9146 (mt) REVERT: V 108 MET cc_start: 0.8329 (mtm) cc_final: 0.7848 (ttm) REVERT: W 51 ILE cc_start: 0.9386 (OUTLIER) cc_final: 0.9147 (mt) REVERT: W 108 MET cc_start: 0.8330 (mtm) cc_final: 0.7842 (ttm) REVERT: X 51 ILE cc_start: 0.9381 (OUTLIER) cc_final: 0.9146 (mt) REVERT: X 108 MET cc_start: 0.8338 (mtm) cc_final: 0.7854 (ttm) outliers start: 357 outliers final: 294 residues processed: 1188 average time/residue: 1.3338 time to fit residues: 2049.9984 Evaluate side-chains 1254 residues out of total 6240 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 318 poor density : 936 time to evaluate : 5.024 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 26 VAL Chi-restraints excluded: chain A residue 51 ILE Chi-restraints excluded: chain A residue 66 THR Chi-restraints excluded: chain A residue 68 GLU Chi-restraints excluded: chain A residue 71 THR Chi-restraints excluded: chain A residue 78 THR Chi-restraints excluded: chain A residue 88 GLU Chi-restraints excluded: chain A residue 90 HIS Chi-restraints excluded: chain A residue 134 THR Chi-restraints excluded: chain A residue 221 LEU Chi-restraints excluded: chain A residue 257 THR Chi-restraints excluded: chain A residue 282 ASP Chi-restraints excluded: chain A residue 300 THR Chi-restraints excluded: chain B residue 26 VAL Chi-restraints excluded: chain B residue 51 ILE Chi-restraints excluded: chain B residue 66 THR Chi-restraints excluded: chain B residue 68 GLU Chi-restraints excluded: chain B residue 71 THR Chi-restraints excluded: chain B residue 78 THR Chi-restraints excluded: chain B residue 88 GLU Chi-restraints excluded: chain B residue 90 HIS Chi-restraints excluded: chain B residue 134 THR Chi-restraints excluded: chain B residue 221 LEU Chi-restraints excluded: chain B residue 257 THR Chi-restraints excluded: chain B residue 282 ASP Chi-restraints excluded: chain B residue 300 THR Chi-restraints excluded: chain C residue 26 VAL Chi-restraints excluded: chain C residue 51 ILE Chi-restraints excluded: chain C residue 66 THR Chi-restraints excluded: chain C residue 68 GLU Chi-restraints excluded: chain C residue 71 THR Chi-restraints excluded: chain C residue 78 THR Chi-restraints excluded: chain C residue 88 GLU Chi-restraints excluded: chain C residue 90 HIS Chi-restraints excluded: chain C residue 134 THR Chi-restraints excluded: chain C residue 221 LEU Chi-restraints excluded: chain C residue 257 THR Chi-restraints excluded: chain C residue 282 ASP Chi-restraints excluded: chain C residue 300 THR Chi-restraints excluded: chain D residue 26 VAL Chi-restraints excluded: chain D residue 51 ILE Chi-restraints excluded: chain D residue 66 THR Chi-restraints excluded: chain D residue 68 GLU Chi-restraints excluded: chain D residue 71 THR Chi-restraints excluded: chain D residue 78 THR Chi-restraints excluded: chain D residue 88 GLU Chi-restraints excluded: chain D residue 90 HIS Chi-restraints excluded: chain D residue 134 THR Chi-restraints excluded: chain D residue 221 LEU Chi-restraints excluded: chain D residue 257 THR Chi-restraints excluded: chain D residue 282 ASP Chi-restraints excluded: chain D residue 300 THR Chi-restraints excluded: chain E residue 26 VAL Chi-restraints excluded: chain E residue 51 ILE Chi-restraints excluded: chain E residue 66 THR Chi-restraints excluded: chain E residue 68 GLU Chi-restraints excluded: chain E residue 71 THR Chi-restraints excluded: chain E residue 78 THR Chi-restraints excluded: chain E residue 88 GLU Chi-restraints excluded: chain E residue 90 HIS Chi-restraints excluded: chain E residue 134 THR Chi-restraints excluded: chain E residue 221 LEU Chi-restraints excluded: chain E residue 257 THR Chi-restraints excluded: chain E residue 282 ASP Chi-restraints excluded: chain E residue 300 THR Chi-restraints excluded: chain F residue 26 VAL Chi-restraints excluded: chain F residue 51 ILE Chi-restraints excluded: chain F residue 66 THR Chi-restraints excluded: chain F residue 68 GLU Chi-restraints excluded: chain F residue 78 THR Chi-restraints excluded: chain F residue 88 GLU Chi-restraints excluded: chain F residue 90 HIS Chi-restraints excluded: chain F residue 134 THR Chi-restraints excluded: chain F residue 221 LEU Chi-restraints excluded: chain F residue 257 THR Chi-restraints excluded: chain F residue 282 ASP Chi-restraints excluded: chain F residue 300 THR Chi-restraints excluded: chain G residue 26 VAL Chi-restraints excluded: chain G residue 51 ILE Chi-restraints excluded: chain G residue 66 THR Chi-restraints excluded: chain G residue 68 GLU Chi-restraints excluded: chain G residue 71 THR Chi-restraints excluded: chain G residue 78 THR Chi-restraints excluded: chain G residue 88 GLU Chi-restraints excluded: chain G residue 90 HIS Chi-restraints excluded: chain G residue 134 THR Chi-restraints excluded: chain G residue 221 LEU Chi-restraints excluded: chain G residue 244 THR Chi-restraints excluded: chain G residue 257 THR Chi-restraints excluded: chain G residue 282 ASP Chi-restraints excluded: chain G residue 300 THR Chi-restraints excluded: chain H residue 26 VAL Chi-restraints excluded: chain H residue 51 ILE Chi-restraints excluded: chain H residue 66 THR Chi-restraints excluded: chain H residue 68 GLU Chi-restraints excluded: chain H residue 71 THR Chi-restraints excluded: chain H residue 78 THR Chi-restraints excluded: chain H residue 88 GLU Chi-restraints excluded: chain H residue 90 HIS Chi-restraints excluded: chain H residue 134 THR Chi-restraints excluded: chain H residue 221 LEU Chi-restraints excluded: chain H residue 242 LYS Chi-restraints excluded: chain H residue 257 THR Chi-restraints excluded: chain H residue 282 ASP Chi-restraints excluded: chain H residue 300 THR Chi-restraints excluded: chain I residue 26 VAL Chi-restraints excluded: chain I residue 51 ILE Chi-restraints excluded: chain I residue 66 THR Chi-restraints excluded: chain I residue 68 GLU Chi-restraints excluded: chain I residue 71 THR Chi-restraints excluded: chain I residue 78 THR Chi-restraints excluded: chain I residue 88 GLU Chi-restraints excluded: chain I residue 90 HIS Chi-restraints excluded: chain I residue 134 THR Chi-restraints excluded: chain I residue 221 LEU Chi-restraints excluded: chain I residue 257 THR Chi-restraints excluded: chain I residue 282 ASP Chi-restraints excluded: chain I residue 300 THR Chi-restraints excluded: chain J residue 26 VAL Chi-restraints excluded: chain J residue 51 ILE Chi-restraints excluded: chain J residue 66 THR Chi-restraints excluded: chain J residue 68 GLU Chi-restraints excluded: chain J residue 71 THR Chi-restraints excluded: chain J residue 78 THR Chi-restraints excluded: chain J residue 88 GLU Chi-restraints excluded: chain J residue 90 HIS Chi-restraints excluded: chain J residue 134 THR Chi-restraints excluded: chain J residue 221 LEU Chi-restraints excluded: chain J residue 257 THR Chi-restraints excluded: chain J residue 282 ASP Chi-restraints excluded: chain J residue 300 THR Chi-restraints excluded: chain K residue 26 VAL Chi-restraints excluded: chain K residue 51 ILE Chi-restraints excluded: chain K residue 66 THR Chi-restraints excluded: chain K residue 68 GLU Chi-restraints excluded: chain K residue 71 THR Chi-restraints excluded: chain K residue 78 THR Chi-restraints excluded: chain K residue 88 GLU Chi-restraints excluded: chain K residue 90 HIS Chi-restraints excluded: chain K residue 134 THR Chi-restraints excluded: chain K residue 221 LEU Chi-restraints excluded: chain K residue 244 THR Chi-restraints excluded: chain K residue 257 THR Chi-restraints excluded: chain K residue 282 ASP Chi-restraints excluded: chain K residue 300 THR Chi-restraints excluded: chain L residue 26 VAL Chi-restraints excluded: chain L residue 51 ILE Chi-restraints excluded: chain L residue 66 THR Chi-restraints excluded: chain L residue 68 GLU Chi-restraints excluded: chain L residue 71 THR Chi-restraints excluded: chain L residue 78 THR Chi-restraints excluded: chain L residue 88 GLU Chi-restraints excluded: chain L residue 90 HIS Chi-restraints excluded: chain L residue 134 THR Chi-restraints excluded: chain L residue 221 LEU Chi-restraints excluded: chain L residue 257 THR Chi-restraints excluded: chain L residue 282 ASP Chi-restraints excluded: chain L residue 300 THR Chi-restraints excluded: chain M residue 26 VAL Chi-restraints excluded: chain M residue 51 ILE Chi-restraints excluded: chain M residue 66 THR Chi-restraints excluded: chain M residue 68 GLU Chi-restraints excluded: chain M residue 71 THR Chi-restraints excluded: chain M residue 78 THR Chi-restraints excluded: chain M residue 88 GLU Chi-restraints excluded: chain M residue 90 HIS Chi-restraints excluded: chain M residue 134 THR Chi-restraints excluded: chain M residue 221 LEU Chi-restraints excluded: chain M residue 257 THR Chi-restraints excluded: chain M residue 282 ASP Chi-restraints excluded: chain M residue 300 THR Chi-restraints excluded: chain N residue 26 VAL Chi-restraints excluded: chain N residue 51 ILE Chi-restraints excluded: chain N residue 66 THR Chi-restraints excluded: chain N residue 68 GLU Chi-restraints excluded: chain N residue 71 THR Chi-restraints excluded: chain N residue 78 THR Chi-restraints excluded: chain N residue 88 GLU Chi-restraints excluded: chain N residue 90 HIS Chi-restraints excluded: chain N residue 134 THR Chi-restraints excluded: chain N residue 221 LEU Chi-restraints excluded: chain N residue 257 THR Chi-restraints excluded: chain N residue 282 ASP Chi-restraints excluded: chain N residue 300 THR Chi-restraints excluded: chain O residue 26 VAL Chi-restraints excluded: chain O residue 51 ILE Chi-restraints excluded: chain O residue 66 THR Chi-restraints excluded: chain O residue 68 GLU Chi-restraints excluded: chain O residue 71 THR Chi-restraints excluded: chain O residue 78 THR Chi-restraints excluded: chain O residue 88 GLU Chi-restraints excluded: chain O residue 90 HIS Chi-restraints excluded: chain O residue 134 THR Chi-restraints excluded: chain O residue 221 LEU Chi-restraints excluded: chain O residue 244 THR Chi-restraints excluded: chain O residue 257 THR Chi-restraints excluded: chain O residue 282 ASP Chi-restraints excluded: chain O residue 300 THR Chi-restraints excluded: chain P residue 26 VAL Chi-restraints excluded: chain P residue 51 ILE Chi-restraints excluded: chain P residue 66 THR Chi-restraints excluded: chain P residue 68 GLU Chi-restraints excluded: chain P residue 78 THR Chi-restraints excluded: chain P residue 88 GLU Chi-restraints excluded: chain P residue 90 HIS Chi-restraints excluded: chain P residue 134 THR Chi-restraints excluded: chain P residue 221 LEU Chi-restraints excluded: chain P residue 257 THR Chi-restraints excluded: chain P residue 282 ASP Chi-restraints excluded: chain P residue 300 THR Chi-restraints excluded: chain Q residue 26 VAL Chi-restraints excluded: chain Q residue 51 ILE Chi-restraints excluded: chain Q residue 66 THR Chi-restraints excluded: chain Q residue 68 GLU Chi-restraints excluded: chain Q residue 71 THR Chi-restraints excluded: chain Q residue 78 THR Chi-restraints excluded: chain Q residue 88 GLU Chi-restraints excluded: chain Q residue 90 HIS Chi-restraints excluded: chain Q residue 134 THR Chi-restraints excluded: chain Q residue 221 LEU Chi-restraints excluded: chain Q residue 244 THR Chi-restraints excluded: chain Q residue 257 THR Chi-restraints excluded: chain Q residue 282 ASP Chi-restraints excluded: chain Q residue 300 THR Chi-restraints excluded: chain R residue 26 VAL Chi-restraints excluded: chain R residue 51 ILE Chi-restraints excluded: chain R residue 66 THR Chi-restraints excluded: chain R residue 68 GLU Chi-restraints excluded: chain R residue 71 THR Chi-restraints excluded: chain R residue 78 THR Chi-restraints excluded: chain R residue 88 GLU Chi-restraints excluded: chain R residue 90 HIS Chi-restraints excluded: chain R residue 134 THR Chi-restraints excluded: chain R residue 221 LEU Chi-restraints excluded: chain R residue 244 THR Chi-restraints excluded: chain R residue 257 THR Chi-restraints excluded: chain R residue 282 ASP Chi-restraints excluded: chain R residue 300 THR Chi-restraints excluded: chain S residue 26 VAL Chi-restraints excluded: chain S residue 51 ILE Chi-restraints excluded: chain S residue 66 THR Chi-restraints excluded: chain S residue 68 GLU Chi-restraints excluded: chain S residue 78 THR Chi-restraints excluded: chain S residue 88 GLU Chi-restraints excluded: chain S residue 90 HIS Chi-restraints excluded: chain S residue 134 THR Chi-restraints excluded: chain S residue 221 LEU Chi-restraints excluded: chain S residue 257 THR Chi-restraints excluded: chain S residue 282 ASP Chi-restraints excluded: chain S residue 300 THR Chi-restraints excluded: chain T residue 26 VAL Chi-restraints excluded: chain T residue 51 ILE Chi-restraints excluded: chain T residue 66 THR Chi-restraints excluded: chain T residue 68 GLU Chi-restraints excluded: chain T residue 71 THR Chi-restraints excluded: chain T residue 78 THR Chi-restraints excluded: chain T residue 88 GLU Chi-restraints excluded: chain T residue 90 HIS Chi-restraints excluded: chain T residue 134 THR Chi-restraints excluded: chain T residue 221 LEU Chi-restraints excluded: chain T residue 244 THR Chi-restraints excluded: chain T residue 257 THR Chi-restraints excluded: chain T residue 282 ASP Chi-restraints excluded: chain T residue 300 THR Chi-restraints excluded: chain U residue 26 VAL Chi-restraints excluded: chain U residue 51 ILE Chi-restraints excluded: chain U residue 66 THR Chi-restraints excluded: chain U residue 68 GLU Chi-restraints excluded: chain U residue 78 THR Chi-restraints excluded: chain U residue 88 GLU Chi-restraints excluded: chain U residue 90 HIS Chi-restraints excluded: chain U residue 134 THR Chi-restraints excluded: chain U residue 221 LEU Chi-restraints excluded: chain U residue 244 THR Chi-restraints excluded: chain U residue 257 THR Chi-restraints excluded: chain U residue 282 ASP Chi-restraints excluded: chain U residue 300 THR Chi-restraints excluded: chain V residue 26 VAL Chi-restraints excluded: chain V residue 51 ILE Chi-restraints excluded: chain V residue 66 THR Chi-restraints excluded: chain V residue 68 GLU Chi-restraints excluded: chain V residue 71 THR Chi-restraints excluded: chain V residue 78 THR Chi-restraints excluded: chain V residue 88 GLU Chi-restraints excluded: chain V residue 90 HIS Chi-restraints excluded: chain V residue 134 THR Chi-restraints excluded: chain V residue 221 LEU Chi-restraints excluded: chain V residue 244 THR Chi-restraints excluded: chain V residue 257 THR Chi-restraints excluded: chain V residue 282 ASP Chi-restraints excluded: chain V residue 300 THR Chi-restraints excluded: chain W residue 26 VAL Chi-restraints excluded: chain W residue 51 ILE Chi-restraints excluded: chain W residue 66 THR Chi-restraints excluded: chain W residue 68 GLU Chi-restraints excluded: chain W residue 71 THR Chi-restraints excluded: chain W residue 78 THR Chi-restraints excluded: chain W residue 88 GLU Chi-restraints excluded: chain W residue 90 HIS Chi-restraints excluded: chain W residue 134 THR Chi-restraints excluded: chain W residue 221 LEU Chi-restraints excluded: chain W residue 244 THR Chi-restraints excluded: chain W residue 257 THR Chi-restraints excluded: chain W residue 282 ASP Chi-restraints excluded: chain W residue 300 THR Chi-restraints excluded: chain X residue 26 VAL Chi-restraints excluded: chain X residue 51 ILE Chi-restraints excluded: chain X residue 66 THR Chi-restraints excluded: chain X residue 68 GLU Chi-restraints excluded: chain X residue 71 THR Chi-restraints excluded: chain X residue 78 THR Chi-restraints excluded: chain X residue 88 GLU Chi-restraints excluded: chain X residue 90 HIS Chi-restraints excluded: chain X residue 134 THR Chi-restraints excluded: chain X residue 221 LEU Chi-restraints excluded: chain X residue 257 THR Chi-restraints excluded: chain X residue 282 ASP Chi-restraints excluded: chain X residue 300 THR Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 720 random chunks: chunk 671 optimal weight: 0.7980 chunk 78 optimal weight: 3.9990 chunk 396 optimal weight: 10.0000 chunk 508 optimal weight: 4.9990 chunk 394 optimal weight: 3.9990 chunk 586 optimal weight: 0.7980 chunk 389 optimal weight: 0.8980 chunk 693 optimal weight: 10.0000 chunk 434 optimal weight: 0.0030 chunk 423 optimal weight: 0.0870 chunk 320 optimal weight: 6.9990 overall best weight: 0.5168 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 92 GLN A 123 ASN ** A 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 92 GLN B 123 ASN ** B 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 92 GLN C 123 ASN D 92 GLN D 123 ASN ** D 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 243 ASN E 92 GLN E 123 ASN ** E 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 92 GLN F 123 ASN G 92 GLN G 123 ASN ** G 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 243 ASN H 92 GLN H 123 ASN ** H 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 247 GLN I 92 GLN I 123 ASN ** I 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 92 GLN J 123 ASN ** J 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 92 GLN K 123 ASN ** K 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 92 GLN L 123 ASN ** L 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 246 GLN M 92 GLN M 123 ASN ** M 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 92 GLN N 123 ASN ** N 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 92 GLN O 123 ASN ** O 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 92 GLN P 123 ASN ** P 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 243 ASN Q 92 GLN Q 123 ASN ** Q 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 92 GLN R 123 ASN ** R 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 92 GLN S 123 ASN ** S 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 48 GLN T 92 GLN T 123 ASN ** T 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 92 GLN U 123 ASN ** U 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 92 GLN V 123 ASN ** V 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 243 ASN W 92 GLN W 123 ASN ** W 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** X 92 GLN X 123 ASN ** X 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 55 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7959 moved from start: 0.2060 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.036 61344 Z= 0.144 Angle : 0.543 10.660 83208 Z= 0.283 Chirality : 0.044 0.162 8736 Planarity : 0.005 0.035 10680 Dihedral : 8.540 76.573 8256 Min Nonbonded Distance : 2.149 Molprobity Statistics. All-atom Clashscore : 5.69 Ramachandran Plot: Outliers : 0.01 % Allowed : 1.59 % Favored : 98.40 % Rotamer: Outliers : 2.67 % Allowed : 21.98 % Favored : 75.34 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 9.52 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.30 (0.09), residues: 7248 helix: -0.88 (0.10), residues: 2520 sheet: 0.39 (0.11), residues: 1896 loop : -1.62 (0.11), residues: 2832 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.017 0.001 TRP I 83 HIS 0.005 0.001 HIS G 251 PHE 0.009 0.001 PHE L 163 TYR 0.007 0.001 TYR M 248 ARG 0.002 0.000 ARG W 99 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 14496 Ramachandran restraints generated. 7248 Oldfield, 0 Emsley, 7248 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 14496 Ramachandran restraints generated. 7248 Oldfield, 0 Emsley, 7248 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1239 residues out of total 6240 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 172 poor density : 1067 time to evaluate : 5.101 Fit side-chains REVERT: A 65 MET cc_start: 0.8249 (mtm) cc_final: 0.7566 (mtp) REVERT: A 108 MET cc_start: 0.8276 (mtm) cc_final: 0.7831 (ttm) REVERT: A 296 MET cc_start: 0.6214 (ptt) cc_final: 0.6014 (ptt) REVERT: B 65 MET cc_start: 0.8257 (mtm) cc_final: 0.7615 (mtp) REVERT: B 108 MET cc_start: 0.8272 (mtm) cc_final: 0.7829 (ttm) REVERT: B 296 MET cc_start: 0.6218 (ptt) cc_final: 0.6015 (ptt) REVERT: C 108 MET cc_start: 0.8274 (mtm) cc_final: 0.7822 (ttm) REVERT: C 296 MET cc_start: 0.6230 (ptt) cc_final: 0.6026 (ptt) REVERT: D 108 MET cc_start: 0.8275 (mtm) cc_final: 0.7829 (ttm) REVERT: D 296 MET cc_start: 0.6219 (ptt) cc_final: 0.6015 (ptt) REVERT: E 108 MET cc_start: 0.8275 (mtm) cc_final: 0.7832 (ttm) REVERT: E 296 MET cc_start: 0.6211 (ptt) cc_final: 0.6007 (ptt) REVERT: F 65 MET cc_start: 0.8263 (mtm) cc_final: 0.7621 (mtp) REVERT: F 108 MET cc_start: 0.8271 (mtm) cc_final: 0.7823 (ttm) REVERT: F 296 MET cc_start: 0.6230 (ptt) cc_final: 0.6020 (ptt) REVERT: G 65 MET cc_start: 0.8343 (mtm) cc_final: 0.7706 (mtp) REVERT: G 108 MET cc_start: 0.8272 (mtm) cc_final: 0.7823 (ttm) REVERT: G 296 MET cc_start: 0.6219 (ptt) cc_final: 0.6009 (ptt) REVERT: H 65 MET cc_start: 0.8323 (mtm) cc_final: 0.7649 (mtp) REVERT: H 108 MET cc_start: 0.8276 (mtm) cc_final: 0.7832 (ttm) REVERT: H 296 MET cc_start: 0.6214 (ptt) cc_final: 0.6007 (ptt) REVERT: I 108 MET cc_start: 0.8269 (mtm) cc_final: 0.7835 (ttm) REVERT: I 296 MET cc_start: 0.6212 (ptt) cc_final: 0.6011 (ptt) REVERT: J 108 MET cc_start: 0.8279 (mtm) cc_final: 0.7832 (ttm) REVERT: J 296 MET cc_start: 0.6214 (ptt) cc_final: 0.6012 (ptt) REVERT: K 108 MET cc_start: 0.8275 (mtm) cc_final: 0.7827 (ttm) REVERT: K 296 MET cc_start: 0.6209 (ptt) cc_final: 0.6005 (ptt) REVERT: L 108 MET cc_start: 0.8276 (mtm) cc_final: 0.7830 (ttm) REVERT: L 296 MET cc_start: 0.6215 (ptt) cc_final: 0.6004 (ptt) REVERT: M 65 MET cc_start: 0.8342 (mtm) cc_final: 0.7710 (mtp) REVERT: M 108 MET cc_start: 0.8269 (mtm) cc_final: 0.7825 (ttm) REVERT: M 296 MET cc_start: 0.6225 (ptt) cc_final: 0.6021 (ptt) REVERT: N 108 MET cc_start: 0.8272 (mtm) cc_final: 0.7822 (ttm) REVERT: N 296 MET cc_start: 0.6224 (ptt) cc_final: 0.6015 (ptt) REVERT: O 108 MET cc_start: 0.8274 (mtm) cc_final: 0.7834 (ttm) REVERT: O 296 MET cc_start: 0.6222 (ptt) cc_final: 0.6020 (ptt) REVERT: P 65 MET cc_start: 0.8272 (mtm) cc_final: 0.7631 (mtp) REVERT: P 108 MET cc_start: 0.8275 (mtm) cc_final: 0.7837 (ttm) REVERT: P 296 MET cc_start: 0.6215 (ptt) cc_final: 0.6012 (ptt) REVERT: Q 65 MET cc_start: 0.8318 (mtm) cc_final: 0.7643 (mtp) REVERT: Q 108 MET cc_start: 0.8276 (mtm) cc_final: 0.7829 (ttm) REVERT: Q 296 MET cc_start: 0.6221 (ptt) cc_final: 0.6015 (ptt) REVERT: R 108 MET cc_start: 0.8270 (mtm) cc_final: 0.7833 (ttm) REVERT: R 296 MET cc_start: 0.6220 (ptt) cc_final: 0.6017 (ptt) REVERT: S 65 MET cc_start: 0.8338 (mtm) cc_final: 0.7704 (mtp) REVERT: S 108 MET cc_start: 0.8272 (mtm) cc_final: 0.7832 (ttm) REVERT: T 65 MET cc_start: 0.8324 (mtm) cc_final: 0.7646 (mtp) REVERT: T 108 MET cc_start: 0.8275 (mtm) cc_final: 0.7823 (ttm) REVERT: T 296 MET cc_start: 0.6219 (ptt) cc_final: 0.6013 (ptt) REVERT: U 65 MET cc_start: 0.8263 (mtm) cc_final: 0.7624 (mtp) REVERT: U 108 MET cc_start: 0.8280 (mtm) cc_final: 0.7838 (ttm) REVERT: U 296 MET cc_start: 0.6214 (ptt) cc_final: 0.6008 (ptt) REVERT: V 108 MET cc_start: 0.8271 (mtm) cc_final: 0.7824 (ttm) REVERT: V 296 MET cc_start: 0.6215 (ptt) cc_final: 0.6013 (ptt) REVERT: W 65 MET cc_start: 0.8332 (mtm) cc_final: 0.7640 (mtp) REVERT: W 108 MET cc_start: 0.8275 (mtm) cc_final: 0.7822 (ttm) REVERT: W 296 MET cc_start: 0.6217 (ptt) cc_final: 0.6011 (ptt) REVERT: X 108 MET cc_start: 0.8280 (mtm) cc_final: 0.7833 (ttm) REVERT: X 296 MET cc_start: 0.6218 (ptt) cc_final: 0.6014 (ptt) outliers start: 172 outliers final: 141 residues processed: 1184 average time/residue: 1.4626 time to fit residues: 2199.3982 Evaluate side-chains 1174 residues out of total 6240 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 141 poor density : 1033 time to evaluate : 5.083 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 68 GLU Chi-restraints excluded: chain A residue 78 THR Chi-restraints excluded: chain A residue 88 GLU Chi-restraints excluded: chain A residue 90 HIS Chi-restraints excluded: chain A residue 221 LEU Chi-restraints excluded: chain A residue 257 THR Chi-restraints excluded: chain B residue 68 GLU Chi-restraints excluded: chain B residue 78 THR Chi-restraints excluded: chain B residue 88 GLU Chi-restraints excluded: chain B residue 90 HIS Chi-restraints excluded: chain B residue 221 LEU Chi-restraints excluded: chain B residue 257 THR Chi-restraints excluded: chain C residue 68 GLU Chi-restraints excluded: chain C residue 78 THR Chi-restraints excluded: chain C residue 88 GLU Chi-restraints excluded: chain C residue 90 HIS Chi-restraints excluded: chain C residue 221 LEU Chi-restraints excluded: chain C residue 257 THR Chi-restraints excluded: chain D residue 68 GLU Chi-restraints excluded: chain D residue 78 THR Chi-restraints excluded: chain D residue 88 GLU Chi-restraints excluded: chain D residue 90 HIS Chi-restraints excluded: chain D residue 221 LEU Chi-restraints excluded: chain D residue 257 THR Chi-restraints excluded: chain E residue 68 GLU Chi-restraints excluded: chain E residue 78 THR Chi-restraints excluded: chain E residue 88 GLU Chi-restraints excluded: chain E residue 90 HIS Chi-restraints excluded: chain E residue 257 THR Chi-restraints excluded: chain F residue 68 GLU Chi-restraints excluded: chain F residue 78 THR Chi-restraints excluded: chain F residue 88 GLU Chi-restraints excluded: chain F residue 90 HIS Chi-restraints excluded: chain F residue 221 LEU Chi-restraints excluded: chain F residue 257 THR Chi-restraints excluded: chain G residue 68 GLU Chi-restraints excluded: chain G residue 78 THR Chi-restraints excluded: chain G residue 88 GLU Chi-restraints excluded: chain G residue 90 HIS Chi-restraints excluded: chain G residue 221 LEU Chi-restraints excluded: chain G residue 244 THR Chi-restraints excluded: chain G residue 257 THR Chi-restraints excluded: chain H residue 68 GLU Chi-restraints excluded: chain H residue 78 THR Chi-restraints excluded: chain H residue 88 GLU Chi-restraints excluded: chain H residue 90 HIS Chi-restraints excluded: chain H residue 221 LEU Chi-restraints excluded: chain H residue 257 THR Chi-restraints excluded: chain I residue 68 GLU Chi-restraints excluded: chain I residue 78 THR Chi-restraints excluded: chain I residue 88 GLU Chi-restraints excluded: chain I residue 90 HIS Chi-restraints excluded: chain I residue 257 THR Chi-restraints excluded: chain J residue 68 GLU Chi-restraints excluded: chain J residue 78 THR Chi-restraints excluded: chain J residue 88 GLU Chi-restraints excluded: chain J residue 90 HIS Chi-restraints excluded: chain J residue 257 THR Chi-restraints excluded: chain K residue 68 GLU Chi-restraints excluded: chain K residue 71 THR Chi-restraints excluded: chain K residue 78 THR Chi-restraints excluded: chain K residue 88 GLU Chi-restraints excluded: chain K residue 90 HIS Chi-restraints excluded: chain K residue 244 THR Chi-restraints excluded: chain K residue 257 THR Chi-restraints excluded: chain L residue 68 GLU Chi-restraints excluded: chain L residue 78 THR Chi-restraints excluded: chain L residue 88 GLU Chi-restraints excluded: chain L residue 90 HIS Chi-restraints excluded: chain L residue 257 THR Chi-restraints excluded: chain M residue 68 GLU Chi-restraints excluded: chain M residue 78 THR Chi-restraints excluded: chain M residue 88 GLU Chi-restraints excluded: chain M residue 90 HIS Chi-restraints excluded: chain M residue 257 THR Chi-restraints excluded: chain N residue 68 GLU Chi-restraints excluded: chain N residue 71 THR Chi-restraints excluded: chain N residue 78 THR Chi-restraints excluded: chain N residue 88 GLU Chi-restraints excluded: chain N residue 90 HIS Chi-restraints excluded: chain N residue 221 LEU Chi-restraints excluded: chain N residue 257 THR Chi-restraints excluded: chain O residue 68 GLU Chi-restraints excluded: chain O residue 78 THR Chi-restraints excluded: chain O residue 88 GLU Chi-restraints excluded: chain O residue 90 HIS Chi-restraints excluded: chain O residue 244 THR Chi-restraints excluded: chain O residue 257 THR Chi-restraints excluded: chain P residue 68 GLU Chi-restraints excluded: chain P residue 78 THR Chi-restraints excluded: chain P residue 88 GLU Chi-restraints excluded: chain P residue 90 HIS Chi-restraints excluded: chain P residue 221 LEU Chi-restraints excluded: chain P residue 257 THR Chi-restraints excluded: chain Q residue 68 GLU Chi-restraints excluded: chain Q residue 78 THR Chi-restraints excluded: chain Q residue 88 GLU Chi-restraints excluded: chain Q residue 90 HIS Chi-restraints excluded: chain Q residue 257 THR Chi-restraints excluded: chain R residue 68 GLU Chi-restraints excluded: chain R residue 78 THR Chi-restraints excluded: chain R residue 88 GLU Chi-restraints excluded: chain R residue 90 HIS Chi-restraints excluded: chain R residue 244 THR Chi-restraints excluded: chain R residue 257 THR Chi-restraints excluded: chain S residue 68 GLU Chi-restraints excluded: chain S residue 78 THR Chi-restraints excluded: chain S residue 88 GLU Chi-restraints excluded: chain S residue 90 HIS Chi-restraints excluded: chain S residue 257 THR Chi-restraints excluded: chain T residue 68 GLU Chi-restraints excluded: chain T residue 78 THR Chi-restraints excluded: chain T residue 88 GLU Chi-restraints excluded: chain T residue 90 HIS Chi-restraints excluded: chain T residue 244 THR Chi-restraints excluded: chain T residue 257 THR Chi-restraints excluded: chain U residue 68 GLU Chi-restraints excluded: chain U residue 78 THR Chi-restraints excluded: chain U residue 88 GLU Chi-restraints excluded: chain U residue 90 HIS Chi-restraints excluded: chain U residue 244 THR Chi-restraints excluded: chain U residue 257 THR Chi-restraints excluded: chain V residue 68 GLU Chi-restraints excluded: chain V residue 78 THR Chi-restraints excluded: chain V residue 88 GLU Chi-restraints excluded: chain V residue 90 HIS Chi-restraints excluded: chain V residue 221 LEU Chi-restraints excluded: chain V residue 257 THR Chi-restraints excluded: chain W residue 68 GLU Chi-restraints excluded: chain W residue 71 THR Chi-restraints excluded: chain W residue 78 THR Chi-restraints excluded: chain W residue 88 GLU Chi-restraints excluded: chain W residue 90 HIS Chi-restraints excluded: chain W residue 244 THR Chi-restraints excluded: chain W residue 257 THR Chi-restraints excluded: chain X residue 68 GLU Chi-restraints excluded: chain X residue 78 THR Chi-restraints excluded: chain X residue 88 GLU Chi-restraints excluded: chain X residue 90 HIS Chi-restraints excluded: chain X residue 221 LEU Chi-restraints excluded: chain X residue 257 THR Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 720 random chunks: chunk 429 optimal weight: 7.9990 chunk 277 optimal weight: 0.9980 chunk 414 optimal weight: 0.7980 chunk 209 optimal weight: 4.9990 chunk 136 optimal weight: 10.0000 chunk 134 optimal weight: 5.9990 chunk 441 optimal weight: 4.9990 chunk 472 optimal weight: 9.9990 chunk 343 optimal weight: 5.9990 chunk 64 optimal weight: 8.9990 chunk 545 optimal weight: 5.9990 overall best weight: 3.5586 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 92 GLN A 123 ASN B 92 GLN B 123 ASN C 92 GLN C 123 ASN C 154 GLN D 92 GLN D 123 ASN E 92 GLN E 123 ASN F 92 GLN F 123 ASN F 154 GLN G 92 GLN G 123 ASN H 92 GLN H 123 ASN I 92 GLN I 123 ASN J 92 GLN J 123 ASN K 92 GLN K 123 ASN L 92 GLN L 123 ASN ** L 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 92 GLN M 123 ASN N 92 GLN N 123 ASN O 92 GLN O 123 ASN ** O 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 92 GLN P 123 ASN Q 92 GLN Q 123 ASN R 92 GLN R 123 ASN S 92 GLN S 123 ASN ** S 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 92 GLN T 123 ASN ** T 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 92 GLN U 123 ASN V 92 GLN V 123 ASN V 243 ASN W 92 GLN W 123 ASN X 92 GLN X 123 ASN Total number of N/Q/H flips: 51 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8036 moved from start: 0.1750 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.055 61344 Z= 0.341 Angle : 0.653 10.274 83208 Z= 0.345 Chirality : 0.048 0.155 8736 Planarity : 0.006 0.045 10680 Dihedral : 8.753 76.184 8232 Min Nonbonded Distance : 2.059 Molprobity Statistics. All-atom Clashscore : 5.41 Ramachandran Plot: Outliers : 0.01 % Allowed : 3.52 % Favored : 96.47 % Rotamer: Outliers : 4.10 % Allowed : 21.32 % Favored : 74.58 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 9.52 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.48 (0.09), residues: 7248 helix: -0.99 (0.09), residues: 2520 sheet: 0.39 (0.11), residues: 1896 loop : -1.84 (0.11), residues: 2832 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.002 TRP D 83 HIS 0.007 0.002 HIS X 251 PHE 0.014 0.002 PHE L 163 TYR 0.007 0.001 TYR V 248 ARG 0.002 0.000 ARG I 274 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 14496 Ramachandran restraints generated. 7248 Oldfield, 0 Emsley, 7248 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 14496 Ramachandran restraints generated. 7248 Oldfield, 0 Emsley, 7248 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1235 residues out of total 6240 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 264 poor density : 971 time to evaluate : 5.183 Fit side-chains REVERT: A 51 ILE cc_start: 0.9378 (OUTLIER) cc_final: 0.9143 (mt) REVERT: A 108 MET cc_start: 0.8289 (mtm) cc_final: 0.7814 (ttm) REVERT: B 51 ILE cc_start: 0.9395 (OUTLIER) cc_final: 0.9159 (mt) REVERT: B 108 MET cc_start: 0.8280 (mtm) cc_final: 0.7809 (ttm) REVERT: C 51 ILE cc_start: 0.9377 (OUTLIER) cc_final: 0.9121 (mt) REVERT: C 65 MET cc_start: 0.8344 (mtm) cc_final: 0.7672 (mtp) REVERT: C 108 MET cc_start: 0.8279 (mtm) cc_final: 0.7804 (ttm) REVERT: D 51 ILE cc_start: 0.9367 (OUTLIER) cc_final: 0.9093 (mt) REVERT: D 65 MET cc_start: 0.8360 (mtm) cc_final: 0.7690 (mtp) REVERT: D 108 MET cc_start: 0.8286 (mtm) cc_final: 0.7814 (ttm) REVERT: E 51 ILE cc_start: 0.9368 (OUTLIER) cc_final: 0.9092 (mt) REVERT: E 65 MET cc_start: 0.8353 (mtm) cc_final: 0.7678 (mtp) REVERT: E 108 MET cc_start: 0.8281 (mtm) cc_final: 0.7818 (ttm) REVERT: F 51 ILE cc_start: 0.9396 (OUTLIER) cc_final: 0.9161 (mt) REVERT: F 108 MET cc_start: 0.8277 (mtm) cc_final: 0.7805 (ttm) REVERT: G 51 ILE cc_start: 0.9399 (OUTLIER) cc_final: 0.9163 (mt) REVERT: G 108 MET cc_start: 0.8279 (mtm) cc_final: 0.7808 (ttm) REVERT: H 51 ILE cc_start: 0.9382 (OUTLIER) cc_final: 0.9142 (mt) REVERT: H 108 MET cc_start: 0.8285 (mtm) cc_final: 0.7819 (ttm) REVERT: I 51 ILE cc_start: 0.9371 (OUTLIER) cc_final: 0.9095 (mt) REVERT: I 65 MET cc_start: 0.8354 (mtm) cc_final: 0.7682 (mtp) REVERT: I 108 MET cc_start: 0.8279 (mtm) cc_final: 0.7814 (ttm) REVERT: J 51 ILE cc_start: 0.9368 (OUTLIER) cc_final: 0.9094 (mt) REVERT: J 65 MET cc_start: 0.8350 (mtm) cc_final: 0.7680 (mtp) REVERT: J 108 MET cc_start: 0.8285 (mtm) cc_final: 0.7816 (ttm) REVERT: K 51 ILE cc_start: 0.9370 (OUTLIER) cc_final: 0.9112 (mt) REVERT: K 65 MET cc_start: 0.8357 (mtm) cc_final: 0.7684 (mtp) REVERT: K 108 MET cc_start: 0.8284 (mtm) cc_final: 0.7811 (ttm) REVERT: L 51 ILE cc_start: 0.9370 (OUTLIER) cc_final: 0.9112 (mt) REVERT: L 65 MET cc_start: 0.8349 (mtm) cc_final: 0.7681 (mtp) REVERT: L 108 MET cc_start: 0.8285 (mtm) cc_final: 0.7817 (ttm) REVERT: M 51 ILE cc_start: 0.9395 (OUTLIER) cc_final: 0.9157 (mt) REVERT: M 108 MET cc_start: 0.8283 (mtm) cc_final: 0.7806 (ttm) REVERT: N 51 ILE cc_start: 0.9396 (OUTLIER) cc_final: 0.9145 (mt) REVERT: N 65 MET cc_start: 0.8348 (mtm) cc_final: 0.7676 (mtp) REVERT: N 108 MET cc_start: 0.8280 (mtm) cc_final: 0.7808 (ttm) REVERT: O 51 ILE cc_start: 0.9366 (OUTLIER) cc_final: 0.9093 (mt) REVERT: O 65 MET cc_start: 0.8362 (mtm) cc_final: 0.7690 (mtp) REVERT: O 108 MET cc_start: 0.8286 (mtm) cc_final: 0.7817 (ttm) REVERT: P 51 ILE cc_start: 0.9395 (OUTLIER) cc_final: 0.9162 (mt) REVERT: P 108 MET cc_start: 0.8286 (mtm) cc_final: 0.7822 (ttm) REVERT: Q 51 ILE cc_start: 0.9380 (OUTLIER) cc_final: 0.9141 (mt) REVERT: Q 108 MET cc_start: 0.8285 (mtm) cc_final: 0.7817 (ttm) REVERT: R 51 ILE cc_start: 0.9370 (OUTLIER) cc_final: 0.9095 (mt) REVERT: R 65 MET cc_start: 0.8359 (mtm) cc_final: 0.7692 (mtp) REVERT: R 108 MET cc_start: 0.8283 (mtm) cc_final: 0.7820 (ttm) REVERT: S 51 ILE cc_start: 0.9398 (OUTLIER) cc_final: 0.9163 (mt) REVERT: S 108 MET cc_start: 0.8281 (mtm) cc_final: 0.7812 (ttm) REVERT: T 51 ILE cc_start: 0.9396 (OUTLIER) cc_final: 0.9162 (mt) REVERT: T 108 MET cc_start: 0.8281 (mtm) cc_final: 0.7805 (ttm) REVERT: U 51 ILE cc_start: 0.9396 (OUTLIER) cc_final: 0.9161 (mt) REVERT: U 108 MET cc_start: 0.8287 (mtm) cc_final: 0.7822 (ttm) REVERT: V 51 ILE cc_start: 0.9397 (OUTLIER) cc_final: 0.9144 (mt) REVERT: V 65 MET cc_start: 0.8351 (mtm) cc_final: 0.7678 (mtp) REVERT: V 108 MET cc_start: 0.8279 (mtm) cc_final: 0.7803 (ttm) REVERT: W 51 ILE cc_start: 0.9382 (OUTLIER) cc_final: 0.9143 (mt) REVERT: W 108 MET cc_start: 0.8280 (mtm) cc_final: 0.7811 (ttm) REVERT: X 51 ILE cc_start: 0.9366 (OUTLIER) cc_final: 0.9110 (mt) REVERT: X 108 MET cc_start: 0.8286 (mtm) cc_final: 0.7818 (ttm) outliers start: 264 outliers final: 231 residues processed: 1163 average time/residue: 1.4093 time to fit residues: 2097.2527 Evaluate side-chains 1221 residues out of total 6240 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 255 poor density : 966 time to evaluate : 5.039 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 26 VAL Chi-restraints excluded: chain A residue 51 ILE Chi-restraints excluded: chain A residue 68 GLU Chi-restraints excluded: chain A residue 71 THR Chi-restraints excluded: chain A residue 78 THR Chi-restraints excluded: chain A residue 88 GLU Chi-restraints excluded: chain A residue 90 HIS Chi-restraints excluded: chain A residue 134 THR Chi-restraints excluded: chain A residue 221 LEU Chi-restraints excluded: chain A residue 257 THR Chi-restraints excluded: chain A residue 282 ASP Chi-restraints excluded: chain A residue 300 THR Chi-restraints excluded: chain B residue 26 VAL Chi-restraints excluded: chain B residue 51 ILE Chi-restraints excluded: chain B residue 68 GLU Chi-restraints excluded: chain B residue 78 THR Chi-restraints excluded: chain B residue 88 GLU Chi-restraints excluded: chain B residue 90 HIS Chi-restraints excluded: chain B residue 134 THR Chi-restraints excluded: chain B residue 221 LEU Chi-restraints excluded: chain B residue 257 THR Chi-restraints excluded: chain B residue 282 ASP Chi-restraints excluded: chain B residue 300 THR Chi-restraints excluded: chain C residue 26 VAL Chi-restraints excluded: chain C residue 51 ILE Chi-restraints excluded: chain C residue 68 GLU Chi-restraints excluded: chain C residue 78 THR Chi-restraints excluded: chain C residue 88 GLU Chi-restraints excluded: chain C residue 90 HIS Chi-restraints excluded: chain C residue 134 THR Chi-restraints excluded: chain C residue 221 LEU Chi-restraints excluded: chain C residue 257 THR Chi-restraints excluded: chain C residue 282 ASP Chi-restraints excluded: chain C residue 300 THR Chi-restraints excluded: chain D residue 51 ILE Chi-restraints excluded: chain D residue 68 GLU Chi-restraints excluded: chain D residue 78 THR Chi-restraints excluded: chain D residue 88 GLU Chi-restraints excluded: chain D residue 90 HIS Chi-restraints excluded: chain D residue 134 THR Chi-restraints excluded: chain D residue 221 LEU Chi-restraints excluded: chain D residue 257 THR Chi-restraints excluded: chain D residue 282 ASP Chi-restraints excluded: chain D residue 300 THR Chi-restraints excluded: chain E residue 26 VAL Chi-restraints excluded: chain E residue 51 ILE Chi-restraints excluded: chain E residue 68 GLU Chi-restraints excluded: chain E residue 78 THR Chi-restraints excluded: chain E residue 88 GLU Chi-restraints excluded: chain E residue 90 HIS Chi-restraints excluded: chain E residue 134 THR Chi-restraints excluded: chain E residue 221 LEU Chi-restraints excluded: chain E residue 257 THR Chi-restraints excluded: chain E residue 282 ASP Chi-restraints excluded: chain E residue 300 THR Chi-restraints excluded: chain F residue 26 VAL Chi-restraints excluded: chain F residue 51 ILE Chi-restraints excluded: chain F residue 68 GLU Chi-restraints excluded: chain F residue 78 THR Chi-restraints excluded: chain F residue 88 GLU Chi-restraints excluded: chain F residue 90 HIS Chi-restraints excluded: chain F residue 134 THR Chi-restraints excluded: chain F residue 221 LEU Chi-restraints excluded: chain F residue 257 THR Chi-restraints excluded: chain F residue 282 ASP Chi-restraints excluded: chain F residue 300 THR Chi-restraints excluded: chain G residue 26 VAL Chi-restraints excluded: chain G residue 51 ILE Chi-restraints excluded: chain G residue 68 GLU Chi-restraints excluded: chain G residue 78 THR Chi-restraints excluded: chain G residue 88 GLU Chi-restraints excluded: chain G residue 90 HIS Chi-restraints excluded: chain G residue 134 THR Chi-restraints excluded: chain G residue 221 LEU Chi-restraints excluded: chain G residue 244 THR Chi-restraints excluded: chain G residue 257 THR Chi-restraints excluded: chain G residue 282 ASP Chi-restraints excluded: chain H residue 51 ILE Chi-restraints excluded: chain H residue 68 GLU Chi-restraints excluded: chain H residue 78 THR Chi-restraints excluded: chain H residue 88 GLU Chi-restraints excluded: chain H residue 90 HIS Chi-restraints excluded: chain H residue 134 THR Chi-restraints excluded: chain H residue 221 LEU Chi-restraints excluded: chain H residue 257 THR Chi-restraints excluded: chain H residue 282 ASP Chi-restraints excluded: chain H residue 300 THR Chi-restraints excluded: chain I residue 51 ILE Chi-restraints excluded: chain I residue 68 GLU Chi-restraints excluded: chain I residue 78 THR Chi-restraints excluded: chain I residue 88 GLU Chi-restraints excluded: chain I residue 90 HIS Chi-restraints excluded: chain I residue 134 THR Chi-restraints excluded: chain I residue 221 LEU Chi-restraints excluded: chain I residue 257 THR Chi-restraints excluded: chain I residue 282 ASP Chi-restraints excluded: chain I residue 300 THR Chi-restraints excluded: chain J residue 26 VAL Chi-restraints excluded: chain J residue 51 ILE Chi-restraints excluded: chain J residue 68 GLU Chi-restraints excluded: chain J residue 71 THR Chi-restraints excluded: chain J residue 78 THR Chi-restraints excluded: chain J residue 88 GLU Chi-restraints excluded: chain J residue 90 HIS Chi-restraints excluded: chain J residue 134 THR Chi-restraints excluded: chain J residue 221 LEU Chi-restraints excluded: chain J residue 257 THR Chi-restraints excluded: chain J residue 282 ASP Chi-restraints excluded: chain J residue 300 THR Chi-restraints excluded: chain K residue 51 ILE Chi-restraints excluded: chain K residue 68 GLU Chi-restraints excluded: chain K residue 71 THR Chi-restraints excluded: chain K residue 78 THR Chi-restraints excluded: chain K residue 88 GLU Chi-restraints excluded: chain K residue 90 HIS Chi-restraints excluded: chain K residue 134 THR Chi-restraints excluded: chain K residue 221 LEU Chi-restraints excluded: chain K residue 244 THR Chi-restraints excluded: chain K residue 257 THR Chi-restraints excluded: chain K residue 282 ASP Chi-restraints excluded: chain L residue 51 ILE Chi-restraints excluded: chain L residue 68 GLU Chi-restraints excluded: chain L residue 78 THR Chi-restraints excluded: chain L residue 88 GLU Chi-restraints excluded: chain L residue 90 HIS Chi-restraints excluded: chain L residue 134 THR Chi-restraints excluded: chain L residue 221 LEU Chi-restraints excluded: chain L residue 257 THR Chi-restraints excluded: chain L residue 282 ASP Chi-restraints excluded: chain L residue 300 THR Chi-restraints excluded: chain M residue 26 VAL Chi-restraints excluded: chain M residue 51 ILE Chi-restraints excluded: chain M residue 68 GLU Chi-restraints excluded: chain M residue 78 THR Chi-restraints excluded: chain M residue 88 GLU Chi-restraints excluded: chain M residue 90 HIS Chi-restraints excluded: chain M residue 134 THR Chi-restraints excluded: chain M residue 221 LEU Chi-restraints excluded: chain M residue 257 THR Chi-restraints excluded: chain M residue 282 ASP Chi-restraints excluded: chain N residue 51 ILE Chi-restraints excluded: chain N residue 68 GLU Chi-restraints excluded: chain N residue 71 THR Chi-restraints excluded: chain N residue 78 THR Chi-restraints excluded: chain N residue 88 GLU Chi-restraints excluded: chain N residue 90 HIS Chi-restraints excluded: chain N residue 134 THR Chi-restraints excluded: chain N residue 221 LEU Chi-restraints excluded: chain N residue 257 THR Chi-restraints excluded: chain N residue 282 ASP Chi-restraints excluded: chain O residue 51 ILE Chi-restraints excluded: chain O residue 68 GLU Chi-restraints excluded: chain O residue 78 THR Chi-restraints excluded: chain O residue 88 GLU Chi-restraints excluded: chain O residue 90 HIS Chi-restraints excluded: chain O residue 134 THR Chi-restraints excluded: chain O residue 221 LEU Chi-restraints excluded: chain O residue 244 THR Chi-restraints excluded: chain O residue 257 THR Chi-restraints excluded: chain O residue 282 ASP Chi-restraints excluded: chain P residue 26 VAL Chi-restraints excluded: chain P residue 51 ILE Chi-restraints excluded: chain P residue 68 GLU Chi-restraints excluded: chain P residue 78 THR Chi-restraints excluded: chain P residue 88 GLU Chi-restraints excluded: chain P residue 90 HIS Chi-restraints excluded: chain P residue 134 THR Chi-restraints excluded: chain P residue 221 LEU Chi-restraints excluded: chain P residue 257 THR Chi-restraints excluded: chain P residue 282 ASP Chi-restraints excluded: chain P residue 300 THR Chi-restraints excluded: chain Q residue 51 ILE Chi-restraints excluded: chain Q residue 68 GLU Chi-restraints excluded: chain Q residue 71 THR Chi-restraints excluded: chain Q residue 78 THR Chi-restraints excluded: chain Q residue 88 GLU Chi-restraints excluded: chain Q residue 90 HIS Chi-restraints excluded: chain Q residue 134 THR Chi-restraints excluded: chain Q residue 221 LEU Chi-restraints excluded: chain Q residue 244 THR Chi-restraints excluded: chain Q residue 257 THR Chi-restraints excluded: chain Q residue 282 ASP Chi-restraints excluded: chain R residue 51 ILE Chi-restraints excluded: chain R residue 68 GLU Chi-restraints excluded: chain R residue 71 THR Chi-restraints excluded: chain R residue 78 THR Chi-restraints excluded: chain R residue 88 GLU Chi-restraints excluded: chain R residue 90 HIS Chi-restraints excluded: chain R residue 134 THR Chi-restraints excluded: chain R residue 221 LEU Chi-restraints excluded: chain R residue 244 THR Chi-restraints excluded: chain R residue 257 THR Chi-restraints excluded: chain R residue 282 ASP Chi-restraints excluded: chain S residue 26 VAL Chi-restraints excluded: chain S residue 51 ILE Chi-restraints excluded: chain S residue 68 GLU Chi-restraints excluded: chain S residue 78 THR Chi-restraints excluded: chain S residue 88 GLU Chi-restraints excluded: chain S residue 90 HIS Chi-restraints excluded: chain S residue 134 THR Chi-restraints excluded: chain S residue 221 LEU Chi-restraints excluded: chain S residue 257 THR Chi-restraints excluded: chain S residue 282 ASP Chi-restraints excluded: chain S residue 300 THR Chi-restraints excluded: chain T residue 51 ILE Chi-restraints excluded: chain T residue 68 GLU Chi-restraints excluded: chain T residue 78 THR Chi-restraints excluded: chain T residue 88 GLU Chi-restraints excluded: chain T residue 90 HIS Chi-restraints excluded: chain T residue 134 THR Chi-restraints excluded: chain T residue 221 LEU Chi-restraints excluded: chain T residue 244 THR Chi-restraints excluded: chain T residue 257 THR Chi-restraints excluded: chain T residue 282 ASP Chi-restraints excluded: chain U residue 51 ILE Chi-restraints excluded: chain U residue 68 GLU Chi-restraints excluded: chain U residue 78 THR Chi-restraints excluded: chain U residue 88 GLU Chi-restraints excluded: chain U residue 90 HIS Chi-restraints excluded: chain U residue 134 THR Chi-restraints excluded: chain U residue 221 LEU Chi-restraints excluded: chain U residue 244 THR Chi-restraints excluded: chain U residue 257 THR Chi-restraints excluded: chain U residue 282 ASP Chi-restraints excluded: chain V residue 51 ILE Chi-restraints excluded: chain V residue 68 GLU Chi-restraints excluded: chain V residue 78 THR Chi-restraints excluded: chain V residue 88 GLU Chi-restraints excluded: chain V residue 90 HIS Chi-restraints excluded: chain V residue 134 THR Chi-restraints excluded: chain V residue 221 LEU Chi-restraints excluded: chain V residue 257 THR Chi-restraints excluded: chain V residue 282 ASP Chi-restraints excluded: chain W residue 51 ILE Chi-restraints excluded: chain W residue 68 GLU Chi-restraints excluded: chain W residue 71 THR Chi-restraints excluded: chain W residue 78 THR Chi-restraints excluded: chain W residue 88 GLU Chi-restraints excluded: chain W residue 90 HIS Chi-restraints excluded: chain W residue 134 THR Chi-restraints excluded: chain W residue 221 LEU Chi-restraints excluded: chain W residue 244 THR Chi-restraints excluded: chain W residue 257 THR Chi-restraints excluded: chain W residue 282 ASP Chi-restraints excluded: chain X residue 26 VAL Chi-restraints excluded: chain X residue 51 ILE Chi-restraints excluded: chain X residue 68 GLU Chi-restraints excluded: chain X residue 78 THR Chi-restraints excluded: chain X residue 88 GLU Chi-restraints excluded: chain X residue 90 HIS Chi-restraints excluded: chain X residue 134 THR Chi-restraints excluded: chain X residue 221 LEU Chi-restraints excluded: chain X residue 257 THR Chi-restraints excluded: chain X residue 282 ASP Chi-restraints excluded: chain X residue 300 THR Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 720 random chunks: chunk 631 optimal weight: 3.9990 chunk 664 optimal weight: 3.9990 chunk 606 optimal weight: 10.0000 chunk 646 optimal weight: 5.9990 chunk 389 optimal weight: 8.9990 chunk 281 optimal weight: 0.0870 chunk 507 optimal weight: 5.9990 chunk 198 optimal weight: 4.9990 chunk 584 optimal weight: 0.8980 chunk 611 optimal weight: 0.9990 chunk 644 optimal weight: 5.9990 overall best weight: 1.9964 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 92 GLN A 123 ASN ** A 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 92 GLN B 123 ASN ** B 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 92 GLN C 123 ASN D 92 GLN D 123 ASN ** D 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 92 GLN E 123 ASN ** E 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 92 GLN F 123 ASN G 92 GLN G 123 ASN ** G 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 92 GLN H 123 ASN ** H 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 243 ASN I 92 GLN I 123 ASN ** I 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 92 GLN J 123 ASN ** J 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 92 GLN K 123 ASN ** K 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 92 GLN L 123 ASN ** L 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 92 GLN M 123 ASN N 92 GLN N 123 ASN O 92 GLN O 123 ASN ** O 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 92 GLN P 123 ASN ** P 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 92 GLN Q 123 ASN ** Q 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 92 GLN R 123 ASN ** R 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 92 GLN S 123 ASN ** S 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 92 GLN T 123 ASN ** T 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 92 GLN U 123 ASN ** U 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 92 GLN V 123 ASN ** V 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 92 GLN W 123 ASN ** W 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** X 92 GLN X 123 ASN Total number of N/Q/H flips: 49 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8007 moved from start: 0.1914 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.035 61344 Z= 0.225 Angle : 0.599 10.308 83208 Z= 0.314 Chirality : 0.046 0.159 8736 Planarity : 0.005 0.044 10680 Dihedral : 8.577 76.001 8232 Min Nonbonded Distance : 2.111 Molprobity Statistics. All-atom Clashscore : 5.80 Ramachandran Plot: Outliers : 0.01 % Allowed : 2.51 % Favored : 97.48 % Rotamer: Outliers : 3.92 % Allowed : 21.67 % Favored : 74.41 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 9.52 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.34 (0.09), residues: 7248 helix: -0.94 (0.10), residues: 2544 sheet: 0.46 (0.11), residues: 1896 loop : -1.70 (0.11), residues: 2808 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.001 TRP D 83 HIS 0.007 0.001 HIS F 251 PHE 0.012 0.002 PHE L 163 TYR 0.006 0.001 TYR T 248 ARG 0.001 0.000 ARG I 274 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 14496 Ramachandran restraints generated. 7248 Oldfield, 0 Emsley, 7248 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 14496 Ramachandran restraints generated. 7248 Oldfield, 0 Emsley, 7248 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1255 residues out of total 6240 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 252 poor density : 1003 time to evaluate : 5.075 Fit side-chains REVERT: A 108 MET cc_start: 0.8287 (mtm) cc_final: 0.7834 (ttm) REVERT: B 108 MET cc_start: 0.8279 (mtm) cc_final: 0.7833 (ttm) REVERT: C 108 MET cc_start: 0.8277 (mtm) cc_final: 0.7825 (ttm) REVERT: D 108 MET cc_start: 0.8290 (mtm) cc_final: 0.7834 (ttm) REVERT: E 108 MET cc_start: 0.8286 (mtm) cc_final: 0.7835 (ttm) REVERT: F 108 MET cc_start: 0.8278 (mtm) cc_final: 0.7824 (ttm) REVERT: G 108 MET cc_start: 0.8284 (mtm) cc_final: 0.7827 (ttm) REVERT: H 108 MET cc_start: 0.8289 (mtm) cc_final: 0.7839 (ttm) REVERT: I 108 MET cc_start: 0.8278 (mtm) cc_final: 0.7837 (ttm) REVERT: J 108 MET cc_start: 0.8287 (mtm) cc_final: 0.7836 (ttm) REVERT: K 108 MET cc_start: 0.8289 (mtm) cc_final: 0.7832 (ttm) REVERT: L 108 MET cc_start: 0.8287 (mtm) cc_final: 0.7837 (ttm) REVERT: M 108 MET cc_start: 0.8283 (mtm) cc_final: 0.7832 (ttm) REVERT: N 108 MET cc_start: 0.8284 (mtm) cc_final: 0.7827 (ttm) REVERT: O 108 MET cc_start: 0.8284 (mtm) cc_final: 0.7835 (ttm) REVERT: P 108 MET cc_start: 0.8283 (mtm) cc_final: 0.7836 (ttm) REVERT: Q 108 MET cc_start: 0.8290 (mtm) cc_final: 0.7837 (ttm) REVERT: R 108 MET cc_start: 0.8287 (mtm) cc_final: 0.7838 (ttm) REVERT: S 108 MET cc_start: 0.8280 (mtm) cc_final: 0.7835 (ttm) REVERT: T 108 MET cc_start: 0.8280 (mtm) cc_final: 0.7826 (ttm) REVERT: U 108 MET cc_start: 0.8284 (mtm) cc_final: 0.7838 (ttm) REVERT: V 108 MET cc_start: 0.8277 (mtm) cc_final: 0.7830 (ttm) REVERT: W 108 MET cc_start: 0.8286 (mtm) cc_final: 0.7832 (ttm) REVERT: X 108 MET cc_start: 0.8289 (mtm) cc_final: 0.7838 (ttm) outliers start: 252 outliers final: 246 residues processed: 1184 average time/residue: 1.4516 time to fit residues: 2192.9929 Evaluate side-chains 1215 residues out of total 6240 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 246 poor density : 969 time to evaluate : 5.067 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 68 GLU Chi-restraints excluded: chain A residue 71 THR Chi-restraints excluded: chain A residue 78 THR Chi-restraints excluded: chain A residue 88 GLU Chi-restraints excluded: chain A residue 90 HIS Chi-restraints excluded: chain A residue 134 THR Chi-restraints excluded: chain A residue 221 LEU Chi-restraints excluded: chain A residue 257 THR Chi-restraints excluded: chain A residue 282 ASP Chi-restraints excluded: chain A residue 300 THR Chi-restraints excluded: chain B residue 68 GLU Chi-restraints excluded: chain B residue 78 THR Chi-restraints excluded: chain B residue 88 GLU Chi-restraints excluded: chain B residue 90 HIS Chi-restraints excluded: chain B residue 134 THR Chi-restraints excluded: chain B residue 221 LEU Chi-restraints excluded: chain B residue 257 THR Chi-restraints excluded: chain B residue 282 ASP Chi-restraints excluded: chain B residue 300 THR Chi-restraints excluded: chain C residue 68 GLU Chi-restraints excluded: chain C residue 78 THR Chi-restraints excluded: chain C residue 88 GLU Chi-restraints excluded: chain C residue 90 HIS Chi-restraints excluded: chain C residue 134 THR Chi-restraints excluded: chain C residue 221 LEU Chi-restraints excluded: chain C residue 257 THR Chi-restraints excluded: chain C residue 282 ASP Chi-restraints excluded: chain C residue 300 THR Chi-restraints excluded: chain D residue 26 VAL Chi-restraints excluded: chain D residue 68 GLU Chi-restraints excluded: chain D residue 78 THR Chi-restraints excluded: chain D residue 88 GLU Chi-restraints excluded: chain D residue 90 HIS Chi-restraints excluded: chain D residue 134 THR Chi-restraints excluded: chain D residue 221 LEU Chi-restraints excluded: chain D residue 257 THR Chi-restraints excluded: chain D residue 282 ASP Chi-restraints excluded: chain D residue 300 THR Chi-restraints excluded: chain E residue 68 GLU Chi-restraints excluded: chain E residue 78 THR Chi-restraints excluded: chain E residue 88 GLU Chi-restraints excluded: chain E residue 90 HIS Chi-restraints excluded: chain E residue 134 THR Chi-restraints excluded: chain E residue 221 LEU Chi-restraints excluded: chain E residue 257 THR Chi-restraints excluded: chain E residue 282 ASP Chi-restraints excluded: chain E residue 300 THR Chi-restraints excluded: chain F residue 68 GLU Chi-restraints excluded: chain F residue 78 THR Chi-restraints excluded: chain F residue 88 GLU Chi-restraints excluded: chain F residue 90 HIS Chi-restraints excluded: chain F residue 134 THR Chi-restraints excluded: chain F residue 221 LEU Chi-restraints excluded: chain F residue 257 THR Chi-restraints excluded: chain F residue 282 ASP Chi-restraints excluded: chain F residue 300 THR Chi-restraints excluded: chain G residue 68 GLU Chi-restraints excluded: chain G residue 78 THR Chi-restraints excluded: chain G residue 88 GLU Chi-restraints excluded: chain G residue 90 HIS Chi-restraints excluded: chain G residue 134 THR Chi-restraints excluded: chain G residue 221 LEU Chi-restraints excluded: chain G residue 244 THR Chi-restraints excluded: chain G residue 257 THR Chi-restraints excluded: chain G residue 282 ASP Chi-restraints excluded: chain G residue 300 THR Chi-restraints excluded: chain H residue 26 VAL Chi-restraints excluded: chain H residue 68 GLU Chi-restraints excluded: chain H residue 78 THR Chi-restraints excluded: chain H residue 88 GLU Chi-restraints excluded: chain H residue 90 HIS Chi-restraints excluded: chain H residue 134 THR Chi-restraints excluded: chain H residue 221 LEU Chi-restraints excluded: chain H residue 257 THR Chi-restraints excluded: chain H residue 282 ASP Chi-restraints excluded: chain H residue 300 THR Chi-restraints excluded: chain I residue 26 VAL Chi-restraints excluded: chain I residue 68 GLU Chi-restraints excluded: chain I residue 78 THR Chi-restraints excluded: chain I residue 88 GLU Chi-restraints excluded: chain I residue 90 HIS Chi-restraints excluded: chain I residue 134 THR Chi-restraints excluded: chain I residue 221 LEU Chi-restraints excluded: chain I residue 257 THR Chi-restraints excluded: chain I residue 282 ASP Chi-restraints excluded: chain I residue 300 THR Chi-restraints excluded: chain J residue 68 GLU Chi-restraints excluded: chain J residue 78 THR Chi-restraints excluded: chain J residue 88 GLU Chi-restraints excluded: chain J residue 90 HIS Chi-restraints excluded: chain J residue 134 THR Chi-restraints excluded: chain J residue 221 LEU Chi-restraints excluded: chain J residue 257 THR Chi-restraints excluded: chain J residue 282 ASP Chi-restraints excluded: chain J residue 300 THR Chi-restraints excluded: chain K residue 26 VAL Chi-restraints excluded: chain K residue 68 GLU Chi-restraints excluded: chain K residue 71 THR Chi-restraints excluded: chain K residue 78 THR Chi-restraints excluded: chain K residue 88 GLU Chi-restraints excluded: chain K residue 90 HIS Chi-restraints excluded: chain K residue 134 THR Chi-restraints excluded: chain K residue 221 LEU Chi-restraints excluded: chain K residue 244 THR Chi-restraints excluded: chain K residue 257 THR Chi-restraints excluded: chain K residue 282 ASP Chi-restraints excluded: chain K residue 300 THR Chi-restraints excluded: chain L residue 26 VAL Chi-restraints excluded: chain L residue 68 GLU Chi-restraints excluded: chain L residue 71 THR Chi-restraints excluded: chain L residue 78 THR Chi-restraints excluded: chain L residue 88 GLU Chi-restraints excluded: chain L residue 90 HIS Chi-restraints excluded: chain L residue 134 THR Chi-restraints excluded: chain L residue 221 LEU Chi-restraints excluded: chain L residue 257 THR Chi-restraints excluded: chain L residue 282 ASP Chi-restraints excluded: chain L residue 300 THR Chi-restraints excluded: chain M residue 68 GLU Chi-restraints excluded: chain M residue 78 THR Chi-restraints excluded: chain M residue 88 GLU Chi-restraints excluded: chain M residue 90 HIS Chi-restraints excluded: chain M residue 221 LEU Chi-restraints excluded: chain M residue 244 THR Chi-restraints excluded: chain M residue 257 THR Chi-restraints excluded: chain M residue 282 ASP Chi-restraints excluded: chain M residue 300 THR Chi-restraints excluded: chain N residue 26 VAL Chi-restraints excluded: chain N residue 68 GLU Chi-restraints excluded: chain N residue 71 THR Chi-restraints excluded: chain N residue 78 THR Chi-restraints excluded: chain N residue 88 GLU Chi-restraints excluded: chain N residue 90 HIS Chi-restraints excluded: chain N residue 134 THR Chi-restraints excluded: chain N residue 221 LEU Chi-restraints excluded: chain N residue 257 THR Chi-restraints excluded: chain N residue 282 ASP Chi-restraints excluded: chain N residue 300 THR Chi-restraints excluded: chain O residue 26 VAL Chi-restraints excluded: chain O residue 68 GLU Chi-restraints excluded: chain O residue 78 THR Chi-restraints excluded: chain O residue 88 GLU Chi-restraints excluded: chain O residue 90 HIS Chi-restraints excluded: chain O residue 134 THR Chi-restraints excluded: chain O residue 221 LEU Chi-restraints excluded: chain O residue 244 THR Chi-restraints excluded: chain O residue 257 THR Chi-restraints excluded: chain O residue 282 ASP Chi-restraints excluded: chain O residue 300 THR Chi-restraints excluded: chain P residue 68 GLU Chi-restraints excluded: chain P residue 71 THR Chi-restraints excluded: chain P residue 78 THR Chi-restraints excluded: chain P residue 88 GLU Chi-restraints excluded: chain P residue 90 HIS Chi-restraints excluded: chain P residue 134 THR Chi-restraints excluded: chain P residue 221 LEU Chi-restraints excluded: chain P residue 257 THR Chi-restraints excluded: chain P residue 282 ASP Chi-restraints excluded: chain P residue 300 THR Chi-restraints excluded: chain Q residue 26 VAL Chi-restraints excluded: chain Q residue 68 GLU Chi-restraints excluded: chain Q residue 71 THR Chi-restraints excluded: chain Q residue 78 THR Chi-restraints excluded: chain Q residue 88 GLU Chi-restraints excluded: chain Q residue 90 HIS Chi-restraints excluded: chain Q residue 134 THR Chi-restraints excluded: chain Q residue 221 LEU Chi-restraints excluded: chain Q residue 244 THR Chi-restraints excluded: chain Q residue 257 THR Chi-restraints excluded: chain Q residue 282 ASP Chi-restraints excluded: chain Q residue 300 THR Chi-restraints excluded: chain R residue 26 VAL Chi-restraints excluded: chain R residue 68 GLU Chi-restraints excluded: chain R residue 71 THR Chi-restraints excluded: chain R residue 78 THR Chi-restraints excluded: chain R residue 88 GLU Chi-restraints excluded: chain R residue 90 HIS Chi-restraints excluded: chain R residue 134 THR Chi-restraints excluded: chain R residue 221 LEU Chi-restraints excluded: chain R residue 244 THR Chi-restraints excluded: chain R residue 257 THR Chi-restraints excluded: chain R residue 282 ASP Chi-restraints excluded: chain R residue 300 THR Chi-restraints excluded: chain S residue 68 GLU Chi-restraints excluded: chain S residue 78 THR Chi-restraints excluded: chain S residue 88 GLU Chi-restraints excluded: chain S residue 90 HIS Chi-restraints excluded: chain S residue 134 THR Chi-restraints excluded: chain S residue 221 LEU Chi-restraints excluded: chain S residue 257 THR Chi-restraints excluded: chain S residue 282 ASP Chi-restraints excluded: chain S residue 300 THR Chi-restraints excluded: chain T residue 26 VAL Chi-restraints excluded: chain T residue 68 GLU Chi-restraints excluded: chain T residue 78 THR Chi-restraints excluded: chain T residue 88 GLU Chi-restraints excluded: chain T residue 90 HIS Chi-restraints excluded: chain T residue 134 THR Chi-restraints excluded: chain T residue 221 LEU Chi-restraints excluded: chain T residue 244 THR Chi-restraints excluded: chain T residue 257 THR Chi-restraints excluded: chain T residue 282 ASP Chi-restraints excluded: chain T residue 300 THR Chi-restraints excluded: chain U residue 26 VAL Chi-restraints excluded: chain U residue 68 GLU Chi-restraints excluded: chain U residue 71 THR Chi-restraints excluded: chain U residue 78 THR Chi-restraints excluded: chain U residue 88 GLU Chi-restraints excluded: chain U residue 90 HIS Chi-restraints excluded: chain U residue 134 THR Chi-restraints excluded: chain U residue 221 LEU Chi-restraints excluded: chain U residue 244 THR Chi-restraints excluded: chain U residue 257 THR Chi-restraints excluded: chain U residue 282 ASP Chi-restraints excluded: chain U residue 300 THR Chi-restraints excluded: chain V residue 26 VAL Chi-restraints excluded: chain V residue 68 GLU Chi-restraints excluded: chain V residue 78 THR Chi-restraints excluded: chain V residue 88 GLU Chi-restraints excluded: chain V residue 90 HIS Chi-restraints excluded: chain V residue 134 THR Chi-restraints excluded: chain V residue 221 LEU Chi-restraints excluded: chain V residue 257 THR Chi-restraints excluded: chain V residue 282 ASP Chi-restraints excluded: chain V residue 300 THR Chi-restraints excluded: chain W residue 26 VAL Chi-restraints excluded: chain W residue 68 GLU Chi-restraints excluded: chain W residue 71 THR Chi-restraints excluded: chain W residue 78 THR Chi-restraints excluded: chain W residue 88 GLU Chi-restraints excluded: chain W residue 90 HIS Chi-restraints excluded: chain W residue 134 THR Chi-restraints excluded: chain W residue 221 LEU Chi-restraints excluded: chain W residue 244 THR Chi-restraints excluded: chain W residue 257 THR Chi-restraints excluded: chain W residue 282 ASP Chi-restraints excluded: chain W residue 300 THR Chi-restraints excluded: chain X residue 68 GLU Chi-restraints excluded: chain X residue 78 THR Chi-restraints excluded: chain X residue 88 GLU Chi-restraints excluded: chain X residue 90 HIS Chi-restraints excluded: chain X residue 134 THR Chi-restraints excluded: chain X residue 221 LEU Chi-restraints excluded: chain X residue 257 THR Chi-restraints excluded: chain X residue 282 ASP Chi-restraints excluded: chain X residue 300 THR Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 720 random chunks: chunk 424 optimal weight: 2.9990 chunk 683 optimal weight: 7.9990 chunk 417 optimal weight: 8.9990 chunk 324 optimal weight: 3.9990 chunk 475 optimal weight: 4.9990 chunk 717 optimal weight: 6.9990 chunk 660 optimal weight: 10.0000 chunk 571 optimal weight: 0.9980 chunk 59 optimal weight: 0.8980 chunk 441 optimal weight: 3.9990 chunk 350 optimal weight: 9.9990 overall best weight: 2.5786 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 92 GLN A 123 ASN ** A 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 92 GLN B 123 ASN ** B 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 92 GLN C 123 ASN C 154 GLN D 92 GLN D 123 ASN ** D 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 92 GLN E 123 ASN ** E 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 92 GLN F 123 ASN F 154 GLN G 92 GLN G 123 ASN ** G 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 92 GLN H 123 ASN I 92 GLN I 123 ASN ** I 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 92 GLN J 123 ASN ** J 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 92 GLN K 123 ASN ** K 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 92 GLN L 123 ASN ** L 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 92 GLN M 123 ASN N 92 GLN N 123 ASN O 92 GLN O 123 ASN ** O 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 92 GLN P 123 ASN ** P 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 92 GLN Q 123 ASN ** Q 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 92 GLN R 123 ASN ** R 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 92 GLN S 123 ASN ** S 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 92 GLN T 123 ASN ** T 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 92 GLN U 123 ASN ** U 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 92 GLN V 123 ASN ** V 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 92 GLN W 123 ASN ** W 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** X 92 GLN X 123 ASN Total number of N/Q/H flips: 50 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8020 moved from start: 0.1878 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.040 61344 Z= 0.271 Angle : 0.627 10.248 83208 Z= 0.330 Chirality : 0.047 0.158 8736 Planarity : 0.005 0.047 10680 Dihedral : 8.615 76.053 8232 Min Nonbonded Distance : 2.078 Molprobity Statistics. All-atom Clashscore : 6.01 Ramachandran Plot: Outliers : 0.01 % Allowed : 3.09 % Favored : 96.90 % Rotamer: Outliers : 3.82 % Allowed : 21.94 % Favored : 74.24 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 9.52 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.37 (0.09), residues: 7248 helix: -0.91 (0.10), residues: 2520 sheet: 0.44 (0.11), residues: 1896 loop : -1.78 (0.11), residues: 2832 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRP G 83 HIS 0.007 0.001 HIS S 251 PHE 0.012 0.002 PHE L 163 TYR 0.006 0.001 TYR T 248 ARG 0.002 0.000 ARG I 274 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 14496 Ramachandran restraints generated. 7248 Oldfield, 0 Emsley, 7248 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 14496 Ramachandran restraints generated. 7248 Oldfield, 0 Emsley, 7248 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1212 residues out of total 6240 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 246 poor density : 966 time to evaluate : 5.121 Fit side-chains REVERT: A 108 MET cc_start: 0.8283 (mtm) cc_final: 0.7821 (ttm) REVERT: B 108 MET cc_start: 0.8278 (mtm) cc_final: 0.7811 (ttm) REVERT: C 51 ILE cc_start: 0.9365 (OUTLIER) cc_final: 0.9106 (mt) REVERT: C 108 MET cc_start: 0.8276 (mtm) cc_final: 0.7811 (ttm) REVERT: D 51 ILE cc_start: 0.9356 (OUTLIER) cc_final: 0.9106 (mt) REVERT: D 108 MET cc_start: 0.8285 (mtm) cc_final: 0.7817 (ttm) REVERT: E 51 ILE cc_start: 0.9358 (OUTLIER) cc_final: 0.9106 (mt) REVERT: E 108 MET cc_start: 0.8282 (mtm) cc_final: 0.7822 (ttm) REVERT: F 108 MET cc_start: 0.8275 (mtm) cc_final: 0.7805 (ttm) REVERT: G 108 MET cc_start: 0.8280 (mtm) cc_final: 0.7814 (ttm) REVERT: H 51 ILE cc_start: 0.9367 (OUTLIER) cc_final: 0.9110 (mt) REVERT: H 108 MET cc_start: 0.8288 (mtm) cc_final: 0.7827 (ttm) REVERT: I 108 MET cc_start: 0.8302 (mtm) cc_final: 0.7816 (ttm) REVERT: J 108 MET cc_start: 0.8284 (mtm) cc_final: 0.7812 (ttm) REVERT: K 108 MET cc_start: 0.8284 (mtm) cc_final: 0.7815 (ttm) REVERT: L 51 ILE cc_start: 0.9354 (OUTLIER) cc_final: 0.9100 (mt) REVERT: L 108 MET cc_start: 0.8284 (mtm) cc_final: 0.7824 (ttm) REVERT: M 108 MET cc_start: 0.8281 (mtm) cc_final: 0.7810 (ttm) REVERT: N 51 ILE cc_start: 0.9366 (OUTLIER) cc_final: 0.9109 (mt) REVERT: N 108 MET cc_start: 0.8280 (mtm) cc_final: 0.7815 (ttm) REVERT: O 51 ILE cc_start: 0.9354 (OUTLIER) cc_final: 0.9105 (mt) REVERT: O 108 MET cc_start: 0.8281 (mtm) cc_final: 0.7816 (ttm) REVERT: P 108 MET cc_start: 0.8282 (mtm) cc_final: 0.7819 (ttm) REVERT: Q 51 ILE cc_start: 0.9367 (OUTLIER) cc_final: 0.9109 (mt) REVERT: Q 108 MET cc_start: 0.8287 (mtm) cc_final: 0.7824 (ttm) REVERT: R 51 ILE cc_start: 0.9355 (OUTLIER) cc_final: 0.9105 (mt) REVERT: R 108 MET cc_start: 0.8283 (mtm) cc_final: 0.7820 (ttm) REVERT: S 108 MET cc_start: 0.8280 (mtm) cc_final: 0.7810 (ttm) REVERT: T 108 MET cc_start: 0.8279 (mtm) cc_final: 0.7813 (ttm) REVERT: U 108 MET cc_start: 0.8283 (mtm) cc_final: 0.7816 (ttm) REVERT: V 108 MET cc_start: 0.8276 (mtm) cc_final: 0.7807 (ttm) REVERT: W 108 MET cc_start: 0.8279 (mtm) cc_final: 0.7819 (ttm) REVERT: X 108 MET cc_start: 0.8284 (mtm) cc_final: 0.7818 (ttm) outliers start: 246 outliers final: 233 residues processed: 1140 average time/residue: 1.3982 time to fit residues: 2049.2539 Evaluate side-chains 1215 residues out of total 6240 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 242 poor density : 973 time to evaluate : 5.020 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 68 GLU Chi-restraints excluded: chain A residue 71 THR Chi-restraints excluded: chain A residue 78 THR Chi-restraints excluded: chain A residue 88 GLU Chi-restraints excluded: chain A residue 90 HIS Chi-restraints excluded: chain A residue 134 THR Chi-restraints excluded: chain A residue 221 LEU Chi-restraints excluded: chain A residue 282 ASP Chi-restraints excluded: chain A residue 300 THR Chi-restraints excluded: chain B residue 68 GLU Chi-restraints excluded: chain B residue 78 THR Chi-restraints excluded: chain B residue 88 GLU Chi-restraints excluded: chain B residue 90 HIS Chi-restraints excluded: chain B residue 134 THR Chi-restraints excluded: chain B residue 221 LEU Chi-restraints excluded: chain B residue 282 ASP Chi-restraints excluded: chain B residue 300 THR Chi-restraints excluded: chain C residue 26 VAL Chi-restraints excluded: chain C residue 51 ILE Chi-restraints excluded: chain C residue 68 GLU Chi-restraints excluded: chain C residue 78 THR Chi-restraints excluded: chain C residue 88 GLU Chi-restraints excluded: chain C residue 90 HIS Chi-restraints excluded: chain C residue 134 THR Chi-restraints excluded: chain C residue 221 LEU Chi-restraints excluded: chain C residue 282 ASP Chi-restraints excluded: chain C residue 300 THR Chi-restraints excluded: chain D residue 26 VAL Chi-restraints excluded: chain D residue 51 ILE Chi-restraints excluded: chain D residue 68 GLU Chi-restraints excluded: chain D residue 78 THR Chi-restraints excluded: chain D residue 88 GLU Chi-restraints excluded: chain D residue 90 HIS Chi-restraints excluded: chain D residue 134 THR Chi-restraints excluded: chain D residue 221 LEU Chi-restraints excluded: chain D residue 282 ASP Chi-restraints excluded: chain D residue 300 THR Chi-restraints excluded: chain E residue 26 VAL Chi-restraints excluded: chain E residue 51 ILE Chi-restraints excluded: chain E residue 68 GLU Chi-restraints excluded: chain E residue 78 THR Chi-restraints excluded: chain E residue 88 GLU Chi-restraints excluded: chain E residue 90 HIS Chi-restraints excluded: chain E residue 134 THR Chi-restraints excluded: chain E residue 221 LEU Chi-restraints excluded: chain E residue 282 ASP Chi-restraints excluded: chain E residue 300 THR Chi-restraints excluded: chain F residue 26 VAL Chi-restraints excluded: chain F residue 68 GLU Chi-restraints excluded: chain F residue 71 THR Chi-restraints excluded: chain F residue 78 THR Chi-restraints excluded: chain F residue 88 GLU Chi-restraints excluded: chain F residue 90 HIS Chi-restraints excluded: chain F residue 134 THR Chi-restraints excluded: chain F residue 221 LEU Chi-restraints excluded: chain F residue 282 ASP Chi-restraints excluded: chain F residue 300 THR Chi-restraints excluded: chain G residue 26 VAL Chi-restraints excluded: chain G residue 68 GLU Chi-restraints excluded: chain G residue 78 THR Chi-restraints excluded: chain G residue 88 GLU Chi-restraints excluded: chain G residue 90 HIS Chi-restraints excluded: chain G residue 134 THR Chi-restraints excluded: chain G residue 221 LEU Chi-restraints excluded: chain G residue 244 THR Chi-restraints excluded: chain G residue 282 ASP Chi-restraints excluded: chain G residue 300 THR Chi-restraints excluded: chain H residue 26 VAL Chi-restraints excluded: chain H residue 51 ILE Chi-restraints excluded: chain H residue 68 GLU Chi-restraints excluded: chain H residue 78 THR Chi-restraints excluded: chain H residue 88 GLU Chi-restraints excluded: chain H residue 90 HIS Chi-restraints excluded: chain H residue 134 THR Chi-restraints excluded: chain H residue 221 LEU Chi-restraints excluded: chain H residue 282 ASP Chi-restraints excluded: chain H residue 300 THR Chi-restraints excluded: chain I residue 26 VAL Chi-restraints excluded: chain I residue 68 GLU Chi-restraints excluded: chain I residue 78 THR Chi-restraints excluded: chain I residue 88 GLU Chi-restraints excluded: chain I residue 90 HIS Chi-restraints excluded: chain I residue 134 THR Chi-restraints excluded: chain I residue 221 LEU Chi-restraints excluded: chain I residue 282 ASP Chi-restraints excluded: chain I residue 300 THR Chi-restraints excluded: chain J residue 26 VAL Chi-restraints excluded: chain J residue 68 GLU Chi-restraints excluded: chain J residue 78 THR Chi-restraints excluded: chain J residue 88 GLU Chi-restraints excluded: chain J residue 90 HIS Chi-restraints excluded: chain J residue 134 THR Chi-restraints excluded: chain J residue 221 LEU Chi-restraints excluded: chain J residue 282 ASP Chi-restraints excluded: chain J residue 300 THR Chi-restraints excluded: chain K residue 26 VAL Chi-restraints excluded: chain K residue 68 GLU Chi-restraints excluded: chain K residue 71 THR Chi-restraints excluded: chain K residue 78 THR Chi-restraints excluded: chain K residue 88 GLU Chi-restraints excluded: chain K residue 90 HIS Chi-restraints excluded: chain K residue 134 THR Chi-restraints excluded: chain K residue 221 LEU Chi-restraints excluded: chain K residue 244 THR Chi-restraints excluded: chain K residue 282 ASP Chi-restraints excluded: chain K residue 300 THR Chi-restraints excluded: chain L residue 26 VAL Chi-restraints excluded: chain L residue 51 ILE Chi-restraints excluded: chain L residue 68 GLU Chi-restraints excluded: chain L residue 71 THR Chi-restraints excluded: chain L residue 78 THR Chi-restraints excluded: chain L residue 88 GLU Chi-restraints excluded: chain L residue 90 HIS Chi-restraints excluded: chain L residue 134 THR Chi-restraints excluded: chain L residue 221 LEU Chi-restraints excluded: chain L residue 282 ASP Chi-restraints excluded: chain L residue 300 THR Chi-restraints excluded: chain M residue 26 VAL Chi-restraints excluded: chain M residue 68 GLU Chi-restraints excluded: chain M residue 78 THR Chi-restraints excluded: chain M residue 88 GLU Chi-restraints excluded: chain M residue 90 HIS Chi-restraints excluded: chain M residue 134 THR Chi-restraints excluded: chain M residue 221 LEU Chi-restraints excluded: chain M residue 244 THR Chi-restraints excluded: chain M residue 282 ASP Chi-restraints excluded: chain M residue 300 THR Chi-restraints excluded: chain N residue 26 VAL Chi-restraints excluded: chain N residue 51 ILE Chi-restraints excluded: chain N residue 68 GLU Chi-restraints excluded: chain N residue 71 THR Chi-restraints excluded: chain N residue 78 THR Chi-restraints excluded: chain N residue 88 GLU Chi-restraints excluded: chain N residue 90 HIS Chi-restraints excluded: chain N residue 134 THR Chi-restraints excluded: chain N residue 221 LEU Chi-restraints excluded: chain N residue 282 ASP Chi-restraints excluded: chain N residue 300 THR Chi-restraints excluded: chain O residue 26 VAL Chi-restraints excluded: chain O residue 51 ILE Chi-restraints excluded: chain O residue 68 GLU Chi-restraints excluded: chain O residue 78 THR Chi-restraints excluded: chain O residue 88 GLU Chi-restraints excluded: chain O residue 90 HIS Chi-restraints excluded: chain O residue 134 THR Chi-restraints excluded: chain O residue 221 LEU Chi-restraints excluded: chain O residue 244 THR Chi-restraints excluded: chain O residue 282 ASP Chi-restraints excluded: chain O residue 300 THR Chi-restraints excluded: chain P residue 26 VAL Chi-restraints excluded: chain P residue 68 GLU Chi-restraints excluded: chain P residue 71 THR Chi-restraints excluded: chain P residue 78 THR Chi-restraints excluded: chain P residue 88 GLU Chi-restraints excluded: chain P residue 90 HIS Chi-restraints excluded: chain P residue 134 THR Chi-restraints excluded: chain P residue 221 LEU Chi-restraints excluded: chain P residue 282 ASP Chi-restraints excluded: chain P residue 300 THR Chi-restraints excluded: chain Q residue 26 VAL Chi-restraints excluded: chain Q residue 51 ILE Chi-restraints excluded: chain Q residue 68 GLU Chi-restraints excluded: chain Q residue 71 THR Chi-restraints excluded: chain Q residue 78 THR Chi-restraints excluded: chain Q residue 88 GLU Chi-restraints excluded: chain Q residue 90 HIS Chi-restraints excluded: chain Q residue 134 THR Chi-restraints excluded: chain Q residue 221 LEU Chi-restraints excluded: chain Q residue 244 THR Chi-restraints excluded: chain Q residue 282 ASP Chi-restraints excluded: chain Q residue 300 THR Chi-restraints excluded: chain R residue 26 VAL Chi-restraints excluded: chain R residue 51 ILE Chi-restraints excluded: chain R residue 68 GLU Chi-restraints excluded: chain R residue 71 THR Chi-restraints excluded: chain R residue 78 THR Chi-restraints excluded: chain R residue 88 GLU Chi-restraints excluded: chain R residue 90 HIS Chi-restraints excluded: chain R residue 134 THR Chi-restraints excluded: chain R residue 221 LEU Chi-restraints excluded: chain R residue 244 THR Chi-restraints excluded: chain R residue 282 ASP Chi-restraints excluded: chain R residue 300 THR Chi-restraints excluded: chain S residue 26 VAL Chi-restraints excluded: chain S residue 68 GLU Chi-restraints excluded: chain S residue 78 THR Chi-restraints excluded: chain S residue 88 GLU Chi-restraints excluded: chain S residue 90 HIS Chi-restraints excluded: chain S residue 134 THR Chi-restraints excluded: chain S residue 221 LEU Chi-restraints excluded: chain S residue 282 ASP Chi-restraints excluded: chain S residue 300 THR Chi-restraints excluded: chain T residue 26 VAL Chi-restraints excluded: chain T residue 68 GLU Chi-restraints excluded: chain T residue 78 THR Chi-restraints excluded: chain T residue 88 GLU Chi-restraints excluded: chain T residue 90 HIS Chi-restraints excluded: chain T residue 134 THR Chi-restraints excluded: chain T residue 221 LEU Chi-restraints excluded: chain T residue 244 THR Chi-restraints excluded: chain T residue 282 ASP Chi-restraints excluded: chain T residue 300 THR Chi-restraints excluded: chain U residue 26 VAL Chi-restraints excluded: chain U residue 68 GLU Chi-restraints excluded: chain U residue 71 THR Chi-restraints excluded: chain U residue 78 THR Chi-restraints excluded: chain U residue 88 GLU Chi-restraints excluded: chain U residue 90 HIS Chi-restraints excluded: chain U residue 134 THR Chi-restraints excluded: chain U residue 221 LEU Chi-restraints excluded: chain U residue 244 THR Chi-restraints excluded: chain U residue 282 ASP Chi-restraints excluded: chain U residue 300 THR Chi-restraints excluded: chain V residue 26 VAL Chi-restraints excluded: chain V residue 68 GLU Chi-restraints excluded: chain V residue 78 THR Chi-restraints excluded: chain V residue 88 GLU Chi-restraints excluded: chain V residue 90 HIS Chi-restraints excluded: chain V residue 134 THR Chi-restraints excluded: chain V residue 221 LEU Chi-restraints excluded: chain V residue 282 ASP Chi-restraints excluded: chain V residue 300 THR Chi-restraints excluded: chain W residue 26 VAL Chi-restraints excluded: chain W residue 68 GLU Chi-restraints excluded: chain W residue 71 THR Chi-restraints excluded: chain W residue 78 THR Chi-restraints excluded: chain W residue 88 GLU Chi-restraints excluded: chain W residue 90 HIS Chi-restraints excluded: chain W residue 134 THR Chi-restraints excluded: chain W residue 221 LEU Chi-restraints excluded: chain W residue 244 THR Chi-restraints excluded: chain W residue 282 ASP Chi-restraints excluded: chain W residue 300 THR Chi-restraints excluded: chain X residue 26 VAL Chi-restraints excluded: chain X residue 68 GLU Chi-restraints excluded: chain X residue 78 THR Chi-restraints excluded: chain X residue 88 GLU Chi-restraints excluded: chain X residue 90 HIS Chi-restraints excluded: chain X residue 134 THR Chi-restraints excluded: chain X residue 221 LEU Chi-restraints excluded: chain X residue 282 ASP Chi-restraints excluded: chain X residue 300 THR Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 720 random chunks: chunk 453 optimal weight: 0.5980 chunk 608 optimal weight: 0.8980 chunk 174 optimal weight: 0.9990 chunk 526 optimal weight: 1.9990 chunk 84 optimal weight: 0.6980 chunk 158 optimal weight: 1.9990 chunk 572 optimal weight: 7.9990 chunk 239 optimal weight: 0.9990 chunk 587 optimal weight: 1.9990 chunk 72 optimal weight: 1.9990 chunk 105 optimal weight: 9.9990 overall best weight: 0.8384 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 92 GLN A 123 ASN ** A 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 92 GLN B 123 ASN ** B 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 92 GLN C 123 ASN D 92 GLN D 123 ASN ** D 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 92 GLN E 123 ASN ** E 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 243 ASN F 92 GLN F 123 ASN F 243 ASN F 247 GLN G 92 GLN G 123 ASN ** G 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 92 GLN H 123 ASN ** H 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 243 ASN I 92 GLN I 123 ASN ** I 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 243 ASN J 92 GLN J 123 ASN ** J 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 92 GLN K 123 ASN ** K 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 92 GLN L 123 ASN ** L 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 92 GLN M 123 ASN N 92 GLN N 123 ASN ** N 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 92 GLN O 123 ASN ** O 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 92 GLN P 123 ASN ** P 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 92 GLN Q 123 ASN ** Q 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 92 GLN R 123 ASN ** R 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 92 GLN S 123 ASN ** S 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 92 GLN T 123 ASN ** T 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 92 GLN U 123 ASN ** U 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 92 GLN V 123 ASN ** V 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 243 ASN W 92 GLN W 123 ASN ** W 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 243 ASN X 92 GLN X 123 ASN ** X 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 55 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3964 r_free = 0.3964 target = 0.167196 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 33)----------------| | r_work = 0.3656 r_free = 0.3656 target = 0.140575 restraints weight = 307531.254| |-----------------------------------------------------------------------------| r_work (start): 0.3660 rms_B_bonded: 4.38 r_work: 0.3477 rms_B_bonded: 4.68 restraints_weight: 0.5000 r_work (final): 0.3477 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.3473 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.3473 r_free = 0.3473 target_work(ls_wunit_k1) = 0.126 | | occupancies: max = 1.00 min = 0.32 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.3464 r_free = 0.3464 target_work(ls_wunit_k1) = 0.125 | | occupancies: max = 1.00 min = 0.13 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| r_final: 0.3464 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8199 moved from start: 0.2184 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.036 61344 Z= 0.157 Angle : 0.562 10.622 83208 Z= 0.293 Chirality : 0.044 0.165 8736 Planarity : 0.005 0.048 10680 Dihedral : 8.156 76.682 8208 Min Nonbonded Distance : 2.135 Molprobity Statistics. All-atom Clashscore : 6.32 Ramachandran Plot: Outliers : 0.01 % Allowed : 1.48 % Favored : 98.51 % Rotamer: Outliers : 2.39 % Allowed : 23.57 % Favored : 74.04 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 9.52 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.16 (0.09), residues: 7248 helix: -0.70 (0.10), residues: 2544 sheet: 0.49 (0.11), residues: 1896 loop : -1.65 (0.11), residues: 2808 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.001 TRP V 83 HIS 0.006 0.001 HIS X 251 PHE 0.009 0.001 PHE L 163 TYR 0.005 0.001 TYR X 248 ARG 0.002 0.000 ARG C 159 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 28386.52 seconds wall clock time: 482 minutes 44.61 seconds (28964.61 seconds total)