Starting phenix.real_space_refine on Wed Mar 20 02:17:14 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6e8g_9005/03_2024/6e8g_9005.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6e8g_9005/03_2024/6e8g_9005.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=2.9 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6e8g_9005/03_2024/6e8g_9005.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6e8g_9005/03_2024/6e8g_9005.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6e8g_9005/03_2024/6e8g_9005.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6e8g_9005/03_2024/6e8g_9005.pdb" } resolution = 2.9 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= 0.001 sd= 0.008 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: 4 Type Number sf(0) Gaussians S 648 5.16 5 C 60948 2.51 5 N 17244 2.21 5 O 18432 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "S ARG 61": "NH1" <-> "NH2" Residue "S ARG 82": "NH1" <-> "NH2" Residue "S ARG 109": "NH1" <-> "NH2" Residue "S ARG 164": "NH1" <-> "NH2" Residue "S TYR 165": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T ARG 20": "NH1" <-> "NH2" Residue "A ARG 61": "NH1" <-> "NH2" Residue "A ARG 82": "NH1" <-> "NH2" Residue "A ARG 109": "NH1" <-> "NH2" Residue "A ARG 164": "NH1" <-> "NH2" Residue "A TYR 165": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ARG 20": "NH1" <-> "NH2" Residue "C ARG 61": "NH1" <-> "NH2" Residue "C ARG 82": "NH1" <-> "NH2" Residue "C ARG 109": "NH1" <-> "NH2" Residue "C ARG 164": "NH1" <-> "NH2" Residue "C TYR 165": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D ARG 20": "NH1" <-> "NH2" Residue "E ARG 61": "NH1" <-> "NH2" Residue "E ARG 82": "NH1" <-> "NH2" Residue "E ARG 109": "NH1" <-> "NH2" Residue "E ARG 164": "NH1" <-> "NH2" Residue "E TYR 165": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F ARG 20": "NH1" <-> "NH2" Residue "G ARG 61": "NH1" <-> "NH2" Residue "G ARG 82": "NH1" <-> "NH2" Residue "G ARG 109": "NH1" <-> "NH2" Residue "G ARG 164": "NH1" <-> "NH2" Residue "G TYR 165": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H ARG 20": "NH1" <-> "NH2" Residue "I ARG 61": "NH1" <-> "NH2" Residue "I ARG 82": "NH1" <-> "NH2" Residue "I ARG 109": "NH1" <-> "NH2" Residue "I ARG 164": "NH1" <-> "NH2" Residue "I TYR 165": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J ARG 20": "NH1" <-> "NH2" Residue "K ARG 61": "NH1" <-> "NH2" Residue "K ARG 82": "NH1" <-> "NH2" Residue "K ARG 109": "NH1" <-> "NH2" Residue "K ARG 164": "NH1" <-> "NH2" Residue "K TYR 165": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L ARG 20": "NH1" <-> "NH2" Residue "M ARG 61": "NH1" <-> "NH2" Residue "M ARG 82": "NH1" <-> "NH2" Residue "M ARG 109": "NH1" <-> "NH2" Residue "M ARG 164": "NH1" <-> "NH2" Residue "M TYR 165": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N ARG 20": "NH1" <-> "NH2" Residue "O ARG 61": "NH1" <-> "NH2" Residue "O ARG 82": "NH1" <-> "NH2" Residue "O ARG 109": "NH1" <-> "NH2" Residue "O ARG 164": "NH1" <-> "NH2" Residue "O TYR 165": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P ARG 20": "NH1" <-> "NH2" Residue "Q ARG 61": "NH1" <-> "NH2" Residue "Q ARG 82": "NH1" <-> "NH2" Residue "Q ARG 109": "NH1" <-> "NH2" Residue "Q ARG 164": "NH1" <-> "NH2" Residue "Q TYR 165": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R ARG 20": "NH1" <-> "NH2" Residue "V ARG 61": "NH1" <-> "NH2" Residue "V ARG 82": "NH1" <-> "NH2" Residue "V ARG 109": "NH1" <-> "NH2" Residue "V ARG 164": "NH1" <-> "NH2" Residue "V TYR 165": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W ARG 20": "NH1" <-> "NH2" Residue "X ARG 61": "NH1" <-> "NH2" Residue "X ARG 82": "NH1" <-> "NH2" Residue "X ARG 109": "NH1" <-> "NH2" Residue "X ARG 164": "NH1" <-> "NH2" Residue "X TYR 165": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y ARG 20": "NH1" <-> "NH2" Residue "Z ARG 61": "NH1" <-> "NH2" Residue "Z ARG 82": "NH1" <-> "NH2" Residue "Z ARG 109": "NH1" <-> "NH2" Residue "Z ARG 164": "NH1" <-> "NH2" Residue "Z TYR 165": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AA ARG 20": "NH1" <-> "NH2" Residue "BA ARG 61": "NH1" <-> "NH2" Residue "BA ARG 82": "NH1" <-> "NH2" Residue "BA ARG 109": "NH1" <-> "NH2" Residue "BA ARG 164": "NH1" <-> "NH2" Residue "BA TYR 165": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "CA ARG 20": "NH1" <-> "NH2" Residue "DA ARG 61": "NH1" <-> "NH2" Residue "DA ARG 82": "NH1" <-> "NH2" Residue "DA ARG 109": "NH1" <-> "NH2" Residue "DA ARG 164": "NH1" <-> "NH2" Residue "DA TYR 165": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "EA ARG 20": "NH1" <-> "NH2" Residue "FA ARG 61": "NH1" <-> "NH2" Residue "FA ARG 82": "NH1" <-> "NH2" Residue "FA ARG 109": "NH1" <-> "NH2" Residue "FA ARG 164": "NH1" <-> "NH2" Residue "FA TYR 165": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "GA ARG 20": "NH1" <-> "NH2" Residue "HA ARG 61": "NH1" <-> "NH2" Residue "HA ARG 82": "NH1" <-> "NH2" Residue "HA ARG 109": "NH1" <-> "NH2" Residue "HA ARG 164": "NH1" <-> "NH2" Residue "HA TYR 165": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "IA ARG 20": "NH1" <-> "NH2" Residue "JA ARG 61": "NH1" <-> "NH2" Residue "JA ARG 82": "NH1" <-> "NH2" Residue "JA ARG 109": "NH1" <-> "NH2" Residue "JA ARG 164": "NH1" <-> "NH2" Residue "JA TYR 165": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "KA ARG 20": "NH1" <-> "NH2" Residue "LA ARG 61": "NH1" <-> "NH2" Residue "LA ARG 82": "NH1" <-> "NH2" Residue "LA ARG 109": "NH1" <-> "NH2" Residue "LA ARG 164": "NH1" <-> "NH2" Residue "LA TYR 165": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "MA ARG 20": "NH1" <-> "NH2" Residue "NA ARG 61": "NH1" <-> "NH2" Residue "NA ARG 82": "NH1" <-> "NH2" Residue "NA ARG 109": "NH1" <-> "NH2" Residue "NA ARG 164": "NH1" <-> "NH2" Residue "NA TYR 165": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "OA ARG 20": "NH1" <-> "NH2" Residue "PA ARG 61": "NH1" <-> "NH2" Residue "PA ARG 82": "NH1" <-> "NH2" Residue "PA ARG 109": "NH1" <-> "NH2" Residue "PA ARG 164": "NH1" <-> "NH2" Residue "PA TYR 165": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "QA ARG 20": "NH1" <-> "NH2" Residue "RA ARG 61": "NH1" <-> "NH2" Residue "RA ARG 82": "NH1" <-> "NH2" Residue "RA ARG 109": "NH1" <-> "NH2" Residue "RA ARG 164": "NH1" <-> "NH2" Residue "RA TYR 165": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "SA ARG 20": "NH1" <-> "NH2" Residue "TA ARG 61": "NH1" <-> "NH2" Residue "TA ARG 82": "NH1" <-> "NH2" Residue "TA ARG 109": "NH1" <-> "NH2" Residue "TA ARG 164": "NH1" <-> "NH2" Residue "TA TYR 165": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "UA ARG 20": "NH1" <-> "NH2" Residue "VA ARG 61": "NH1" <-> "NH2" Residue "VA ARG 82": "NH1" <-> "NH2" Residue "VA ARG 109": "NH1" <-> "NH2" Residue "VA ARG 164": "NH1" <-> "NH2" Residue "VA TYR 165": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "WA ARG 20": "NH1" <-> "NH2" Residue "XA ARG 61": "NH1" <-> "NH2" Residue "XA ARG 82": "NH1" <-> "NH2" Residue "XA ARG 109": "NH1" <-> "NH2" Residue "XA ARG 164": "NH1" <-> "NH2" Residue "XA TYR 165": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "YA ARG 20": "NH1" <-> "NH2" Residue "ZA ARG 61": "NH1" <-> "NH2" Residue "ZA ARG 82": "NH1" <-> "NH2" Residue "ZA ARG 109": "NH1" <-> "NH2" Residue "ZA ARG 164": "NH1" <-> "NH2" Residue "ZA TYR 165": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "AB ARG 20": "NH1" <-> "NH2" Residue "BB ARG 61": "NH1" <-> "NH2" Residue "BB ARG 82": "NH1" <-> "NH2" Residue "BB ARG 109": "NH1" <-> "NH2" Residue "BB ARG 164": "NH1" <-> "NH2" Residue "BB TYR 165": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "CB ARG 20": "NH1" <-> "NH2" Residue "DB ARG 61": "NH1" <-> "NH2" Residue "DB ARG 82": "NH1" <-> "NH2" Residue "DB ARG 109": "NH1" <-> "NH2" Residue "DB ARG 164": "NH1" <-> "NH2" Residue "DB TYR 165": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "EB ARG 20": "NH1" <-> "NH2" Residue "FB ARG 61": "NH1" <-> "NH2" Residue "FB ARG 82": "NH1" <-> "NH2" Residue "FB ARG 109": "NH1" <-> "NH2" Residue "FB ARG 164": "NH1" <-> "NH2" Residue "FB TYR 165": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "GB ARG 20": "NH1" <-> "NH2" Residue "HB ARG 61": "NH1" <-> "NH2" Residue "HB ARG 82": "NH1" <-> "NH2" Residue "HB ARG 109": "NH1" <-> "NH2" Residue "HB ARG 164": "NH1" <-> "NH2" Residue "HB TYR 165": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "IB ARG 20": "NH1" <-> "NH2" Residue "JB ARG 61": "NH1" <-> "NH2" Residue "JB ARG 82": "NH1" <-> "NH2" Residue "JB ARG 109": "NH1" <-> "NH2" Residue "JB ARG 164": "NH1" <-> "NH2" Residue "JB TYR 165": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "KB ARG 20": "NH1" <-> "NH2" Residue "LB ARG 61": "NH1" <-> "NH2" Residue "LB ARG 82": "NH1" <-> "NH2" Residue "LB ARG 109": "NH1" <-> "NH2" Residue "LB ARG 164": "NH1" <-> "NH2" Residue "LB TYR 165": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "MB ARG 20": "NH1" <-> "NH2" Residue "NB ARG 61": "NH1" <-> "NH2" Residue "NB ARG 82": "NH1" <-> "NH2" Residue "NB ARG 109": "NH1" <-> "NH2" Residue "NB ARG 164": "NH1" <-> "NH2" Residue "NB TYR 165": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "OB ARG 20": "NH1" <-> "NH2" Residue "PB ARG 61": "NH1" <-> "NH2" Residue "PB ARG 82": "NH1" <-> "NH2" Residue "PB ARG 109": "NH1" <-> "NH2" Residue "PB ARG 164": "NH1" <-> "NH2" Residue "PB TYR 165": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "QB ARG 20": "NH1" <-> "NH2" Residue "RB ARG 61": "NH1" <-> "NH2" Residue "RB ARG 82": "NH1" <-> "NH2" Residue "RB ARG 109": "NH1" <-> "NH2" Residue "RB ARG 164": "NH1" <-> "NH2" Residue "RB TYR 165": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "SB ARG 20": "NH1" <-> "NH2" Residue "TB ARG 61": "NH1" <-> "NH2" Residue "TB ARG 82": "NH1" <-> "NH2" Residue "TB ARG 109": "NH1" <-> "NH2" Residue "TB ARG 164": "NH1" <-> "NH2" Residue "TB TYR 165": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "UB ARG 20": "NH1" <-> "NH2" Time to flip residues: 0.23s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/chem_data/mon_lib" Total number of atoms: 97272 Number of models: 1 Model: "" Number of chains: 72 Chain: "S" Number of atoms: 1349 Number of conformers: 1 Conformer: "" Number of residues, atoms: 167, 1349 Classifications: {'peptide': 167} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 5, 'TRANS': 161} Chain breaks: 1 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 4 Chain: "T" Number of atoms: 1353 Number of conformers: 1 Conformer: "" Number of residues, atoms: 174, 1353 Classifications: {'peptide': 174} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 1, 'TRANS': 172} Chain breaks: 1 Unresolved non-hydrogen bonds: 8 Unresolved non-hydrogen angles: 11 Unresolved non-hydrogen dihedrals: 5 Unresolved non-hydrogen chiralities: 2 Planarities with less than four sites: {'ASP:plan': 1} Unresolved non-hydrogen planarities: 3 Chain: "A" Number of atoms: 1349 Number of conformers: 1 Conformer: "" Number of residues, atoms: 167, 1349 Classifications: {'peptide': 167} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 5, 'TRANS': 161} Chain breaks: 1 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 4 Chain: "B" Number of atoms: 1353 Number of conformers: 1 Conformer: "" Number of residues, atoms: 174, 1353 Classifications: {'peptide': 174} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 1, 'TRANS': 172} Chain breaks: 1 Unresolved non-hydrogen bonds: 8 Unresolved non-hydrogen angles: 11 Unresolved non-hydrogen dihedrals: 5 Unresolved non-hydrogen chiralities: 2 Planarities with less than four sites: {'ASP:plan': 1} Unresolved non-hydrogen planarities: 3 Chain: "C" Number of atoms: 1349 Number of conformers: 1 Conformer: "" Number of residues, atoms: 167, 1349 Classifications: {'peptide': 167} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 5, 'TRANS': 161} Chain breaks: 1 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 4 Chain: "D" Number of atoms: 1353 Number of conformers: 1 Conformer: "" Number of residues, atoms: 174, 1353 Classifications: {'peptide': 174} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 1, 'TRANS': 172} Chain breaks: 1 Unresolved non-hydrogen bonds: 8 Unresolved non-hydrogen angles: 11 Unresolved non-hydrogen dihedrals: 5 Unresolved non-hydrogen chiralities: 2 Planarities with less than four sites: {'ASP:plan': 1} Unresolved non-hydrogen planarities: 3 Chain: "E" Number of atoms: 1349 Number of conformers: 1 Conformer: "" Number of residues, atoms: 167, 1349 Classifications: {'peptide': 167} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 5, 'TRANS': 161} Chain breaks: 1 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 4 Chain: "F" Number of atoms: 1353 Number of conformers: 1 Conformer: "" Number of residues, atoms: 174, 1353 Classifications: {'peptide': 174} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 1, 'TRANS': 172} Chain breaks: 1 Unresolved non-hydrogen bonds: 8 Unresolved non-hydrogen angles: 11 Unresolved non-hydrogen dihedrals: 5 Unresolved non-hydrogen chiralities: 2 Planarities with less than four sites: {'ASP:plan': 1} Unresolved non-hydrogen planarities: 3 Chain: "G" Number of atoms: 1349 Number of conformers: 1 Conformer: "" Number of residues, atoms: 167, 1349 Classifications: {'peptide': 167} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 5, 'TRANS': 161} Chain breaks: 1 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 4 Chain: "H" Number of atoms: 1353 Number of conformers: 1 Conformer: "" Number of residues, atoms: 174, 1353 Classifications: {'peptide': 174} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 1, 'TRANS': 172} Chain breaks: 1 Unresolved non-hydrogen bonds: 8 Unresolved non-hydrogen angles: 11 Unresolved non-hydrogen dihedrals: 5 Unresolved non-hydrogen chiralities: 2 Planarities with less than four sites: {'ASP:plan': 1} Unresolved non-hydrogen planarities: 3 Chain: "I" Number of atoms: 1349 Number of conformers: 1 Conformer: "" Number of residues, atoms: 167, 1349 Classifications: {'peptide': 167} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 5, 'TRANS': 161} Chain breaks: 1 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 4 Chain: "J" Number of atoms: 1353 Number of conformers: 1 Conformer: "" Number of residues, atoms: 174, 1353 Classifications: {'peptide': 174} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 1, 'TRANS': 172} Chain breaks: 1 Unresolved non-hydrogen bonds: 8 Unresolved non-hydrogen angles: 11 Unresolved non-hydrogen dihedrals: 5 Unresolved non-hydrogen chiralities: 2 Planarities with less than four sites: {'ASP:plan': 1} Unresolved non-hydrogen planarities: 3 Chain: "K" Number of atoms: 1349 Number of conformers: 1 Conformer: "" Number of residues, atoms: 167, 1349 Classifications: {'peptide': 167} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 5, 'TRANS': 161} Chain breaks: 1 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 4 Chain: "L" Number of atoms: 1353 Number of conformers: 1 Conformer: "" Number of residues, atoms: 174, 1353 Classifications: {'peptide': 174} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 1, 'TRANS': 172} Chain breaks: 1 Unresolved non-hydrogen bonds: 8 Unresolved non-hydrogen angles: 11 Unresolved non-hydrogen dihedrals: 5 Unresolved non-hydrogen chiralities: 2 Planarities with less than four sites: {'ASP:plan': 1} Unresolved non-hydrogen planarities: 3 Chain: "M" Number of atoms: 1349 Number of conformers: 1 Conformer: "" Number of residues, atoms: 167, 1349 Classifications: {'peptide': 167} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 5, 'TRANS': 161} Chain breaks: 1 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 4 Chain: "N" Number of atoms: 1353 Number of conformers: 1 Conformer: "" Number of residues, atoms: 174, 1353 Classifications: {'peptide': 174} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 1, 'TRANS': 172} Chain breaks: 1 Unresolved non-hydrogen bonds: 8 Unresolved non-hydrogen angles: 11 Unresolved non-hydrogen dihedrals: 5 Unresolved non-hydrogen chiralities: 2 Planarities with less than four sites: {'ASP:plan': 1} Unresolved non-hydrogen planarities: 3 Chain: "O" Number of atoms: 1349 Number of conformers: 1 Conformer: "" Number of residues, atoms: 167, 1349 Classifications: {'peptide': 167} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 5, 'TRANS': 161} Chain breaks: 1 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 4 Chain: "P" Number of atoms: 1353 Number of conformers: 1 Conformer: "" Number of residues, atoms: 174, 1353 Classifications: {'peptide': 174} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 1, 'TRANS': 172} Chain breaks: 1 Unresolved non-hydrogen bonds: 8 Unresolved non-hydrogen angles: 11 Unresolved non-hydrogen dihedrals: 5 Unresolved non-hydrogen chiralities: 2 Planarities with less than four sites: {'ASP:plan': 1} Unresolved non-hydrogen planarities: 3 Chain: "Q" Number of atoms: 1349 Number of conformers: 1 Conformer: "" Number of residues, atoms: 167, 1349 Classifications: {'peptide': 167} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 5, 'TRANS': 161} Chain breaks: 1 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 4 Chain: "R" Number of atoms: 1353 Number of conformers: 1 Conformer: "" Number of residues, atoms: 174, 1353 Classifications: {'peptide': 174} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 1, 'TRANS': 172} Chain breaks: 1 Unresolved non-hydrogen bonds: 8 Unresolved non-hydrogen angles: 11 Unresolved non-hydrogen dihedrals: 5 Unresolved non-hydrogen chiralities: 2 Planarities with less than four sites: {'ASP:plan': 1} Unresolved non-hydrogen planarities: 3 Chain: "V" Number of atoms: 1349 Number of conformers: 1 Conformer: "" Number of residues, atoms: 167, 1349 Classifications: {'peptide': 167} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 5, 'TRANS': 161} Chain breaks: 1 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 4 Chain: "W" Number of atoms: 1353 Number of conformers: 1 Conformer: "" Number of residues, atoms: 174, 1353 Classifications: {'peptide': 174} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 1, 'TRANS': 172} Chain breaks: 1 Unresolved non-hydrogen bonds: 8 Unresolved non-hydrogen angles: 11 Unresolved non-hydrogen dihedrals: 5 Unresolved non-hydrogen chiralities: 2 Planarities with less than four sites: {'ASP:plan': 1} Unresolved non-hydrogen planarities: 3 Chain: "X" Number of atoms: 1349 Number of conformers: 1 Conformer: "" Number of residues, atoms: 167, 1349 Classifications: {'peptide': 167} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 5, 'TRANS': 161} Chain breaks: 1 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 4 Chain: "Y" Number of atoms: 1353 Number of conformers: 1 Conformer: "" Number of residues, atoms: 174, 1353 Classifications: {'peptide': 174} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 1, 'TRANS': 172} Chain breaks: 1 Unresolved non-hydrogen bonds: 8 Unresolved non-hydrogen angles: 11 Unresolved non-hydrogen dihedrals: 5 Unresolved non-hydrogen chiralities: 2 Planarities with less than four sites: {'ASP:plan': 1} Unresolved non-hydrogen planarities: 3 Chain: "Z" Number of atoms: 1349 Number of conformers: 1 Conformer: "" Number of residues, atoms: 167, 1349 Classifications: {'peptide': 167} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 5, 'TRANS': 161} Chain breaks: 1 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 4 Chain: "AA" Number of atoms: 1353 Number of conformers: 1 Conformer: "" Number of residues, atoms: 174, 1353 Classifications: {'peptide': 174} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 1, 'TRANS': 172} Chain breaks: 1 Unresolved non-hydrogen bonds: 8 Unresolved non-hydrogen angles: 11 Unresolved non-hydrogen dihedrals: 5 Unresolved non-hydrogen chiralities: 2 Planarities with less than four sites: {'ASP:plan': 1} Unresolved non-hydrogen planarities: 3 Chain: "BA" Number of atoms: 1349 Number of conformers: 1 Conformer: "" Number of residues, atoms: 167, 1349 Classifications: {'peptide': 167} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 5, 'TRANS': 161} Chain breaks: 1 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 4 Chain: "CA" Number of atoms: 1353 Number of conformers: 1 Conformer: "" Number of residues, atoms: 174, 1353 Classifications: {'peptide': 174} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 1, 'TRANS': 172} Chain breaks: 1 Unresolved non-hydrogen bonds: 8 Unresolved non-hydrogen angles: 11 Unresolved non-hydrogen dihedrals: 5 Unresolved non-hydrogen chiralities: 2 Planarities with less than four sites: {'ASP:plan': 1} Unresolved non-hydrogen planarities: 3 Chain: "DA" Number of atoms: 1349 Number of conformers: 1 Conformer: "" Number of residues, atoms: 167, 1349 Classifications: {'peptide': 167} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 5, 'TRANS': 161} Chain breaks: 1 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 4 Chain: "EA" Number of atoms: 1353 Number of conformers: 1 Conformer: "" Number of residues, atoms: 174, 1353 Classifications: {'peptide': 174} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 1, 'TRANS': 172} Chain breaks: 1 Unresolved non-hydrogen bonds: 8 Unresolved non-hydrogen angles: 11 Unresolved non-hydrogen dihedrals: 5 Unresolved non-hydrogen chiralities: 2 Planarities with less than four sites: {'ASP:plan': 1} Unresolved non-hydrogen planarities: 3 Chain: "FA" Number of atoms: 1349 Number of conformers: 1 Conformer: "" Number of residues, atoms: 167, 1349 Classifications: {'peptide': 167} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 5, 'TRANS': 161} Chain breaks: 1 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 4 Chain: "GA" Number of atoms: 1353 Number of conformers: 1 Conformer: "" Number of residues, atoms: 174, 1353 Classifications: {'peptide': 174} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 1, 'TRANS': 172} Chain breaks: 1 Unresolved non-hydrogen bonds: 8 Unresolved non-hydrogen angles: 11 Unresolved non-hydrogen dihedrals: 5 Unresolved non-hydrogen chiralities: 2 Planarities with less than four sites: {'ASP:plan': 1} Unresolved non-hydrogen planarities: 3 Chain: "HA" Number of atoms: 1349 Number of conformers: 1 Conformer: "" Number of residues, atoms: 167, 1349 Classifications: {'peptide': 167} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 5, 'TRANS': 161} Chain breaks: 1 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 4 Chain: "IA" Number of atoms: 1353 Number of conformers: 1 Conformer: "" Number of residues, atoms: 174, 1353 Classifications: {'peptide': 174} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 1, 'TRANS': 172} Chain breaks: 1 Unresolved non-hydrogen bonds: 8 Unresolved non-hydrogen angles: 11 Unresolved non-hydrogen dihedrals: 5 Unresolved non-hydrogen chiralities: 2 Planarities with less than four sites: {'ASP:plan': 1} Unresolved non-hydrogen planarities: 3 Chain: "JA" Number of atoms: 1349 Number of conformers: 1 Conformer: "" Number of residues, atoms: 167, 1349 Classifications: {'peptide': 167} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 5, 'TRANS': 161} Chain breaks: 1 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 4 Chain: "KA" Number of atoms: 1353 Number of conformers: 1 Conformer: "" Number of residues, atoms: 174, 1353 Classifications: {'peptide': 174} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 1, 'TRANS': 172} Chain breaks: 1 Unresolved non-hydrogen bonds: 8 Unresolved non-hydrogen angles: 11 Unresolved non-hydrogen dihedrals: 5 Unresolved non-hydrogen chiralities: 2 Planarities with less than four sites: {'ASP:plan': 1} Unresolved non-hydrogen planarities: 3 Chain: "LA" Number of atoms: 1349 Number of conformers: 1 Conformer: "" Number of residues, atoms: 167, 1349 Classifications: {'peptide': 167} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 5, 'TRANS': 161} Chain breaks: 1 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 4 Chain: "MA" Number of atoms: 1353 Number of conformers: 1 Conformer: "" Number of residues, atoms: 174, 1353 Classifications: {'peptide': 174} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 1, 'TRANS': 172} Chain breaks: 1 Unresolved non-hydrogen bonds: 8 Unresolved non-hydrogen angles: 11 Unresolved non-hydrogen dihedrals: 5 Unresolved non-hydrogen chiralities: 2 Planarities with less than four sites: {'ASP:plan': 1} Unresolved non-hydrogen planarities: 3 Chain: "NA" Number of atoms: 1349 Number of conformers: 1 Conformer: "" Number of residues, atoms: 167, 1349 Classifications: {'peptide': 167} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 5, 'TRANS': 161} Chain breaks: 1 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 4 Chain: "OA" Number of atoms: 1353 Number of conformers: 1 Conformer: "" Number of residues, atoms: 174, 1353 Classifications: {'peptide': 174} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 1, 'TRANS': 172} Chain breaks: 1 Unresolved non-hydrogen bonds: 8 Unresolved non-hydrogen angles: 11 Unresolved non-hydrogen dihedrals: 5 Unresolved non-hydrogen chiralities: 2 Planarities with less than four sites: {'ASP:plan': 1} Unresolved non-hydrogen planarities: 3 Chain: "PA" Number of atoms: 1349 Number of conformers: 1 Conformer: "" Number of residues, atoms: 167, 1349 Classifications: {'peptide': 167} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 5, 'TRANS': 161} Chain breaks: 1 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 4 Chain: "QA" Number of atoms: 1353 Number of conformers: 1 Conformer: "" Number of residues, atoms: 174, 1353 Classifications: {'peptide': 174} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 1, 'TRANS': 172} Chain breaks: 1 Unresolved non-hydrogen bonds: 8 Unresolved non-hydrogen angles: 11 Unresolved non-hydrogen dihedrals: 5 Unresolved non-hydrogen chiralities: 2 Planarities with less than four sites: {'ASP:plan': 1} Unresolved non-hydrogen planarities: 3 Chain: "RA" Number of atoms: 1349 Number of conformers: 1 Conformer: "" Number of residues, atoms: 167, 1349 Classifications: {'peptide': 167} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 5, 'TRANS': 161} Chain breaks: 1 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 4 Chain: "SA" Number of atoms: 1353 Number of conformers: 1 Conformer: "" Number of residues, atoms: 174, 1353 Classifications: {'peptide': 174} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 1, 'TRANS': 172} Chain breaks: 1 Unresolved non-hydrogen bonds: 8 Unresolved non-hydrogen angles: 11 Unresolved non-hydrogen dihedrals: 5 Unresolved non-hydrogen chiralities: 2 Planarities with less than four sites: {'ASP:plan': 1} Unresolved non-hydrogen planarities: 3 Chain: "TA" Number of atoms: 1349 Number of conformers: 1 Conformer: "" Number of residues, atoms: 167, 1349 Classifications: {'peptide': 167} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 5, 'TRANS': 161} Chain breaks: 1 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 4 Chain: "UA" Number of atoms: 1353 Number of conformers: 1 Conformer: "" Number of residues, atoms: 174, 1353 Classifications: {'peptide': 174} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 1, 'TRANS': 172} Chain breaks: 1 Unresolved non-hydrogen bonds: 8 Unresolved non-hydrogen angles: 11 Unresolved non-hydrogen dihedrals: 5 Unresolved non-hydrogen chiralities: 2 Planarities with less than four sites: {'ASP:plan': 1} Unresolved non-hydrogen planarities: 3 Chain: "VA" Number of atoms: 1349 Number of conformers: 1 Conformer: "" Number of residues, atoms: 167, 1349 Classifications: {'peptide': 167} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 5, 'TRANS': 161} Chain breaks: 1 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 4 Chain: "WA" Number of atoms: 1353 Number of conformers: 1 Conformer: "" Number of residues, atoms: 174, 1353 Classifications: {'peptide': 174} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 1, 'TRANS': 172} Chain breaks: 1 Unresolved non-hydrogen bonds: 8 Unresolved non-hydrogen angles: 11 Unresolved non-hydrogen dihedrals: 5 Unresolved non-hydrogen chiralities: 2 Planarities with less than four sites: {'ASP:plan': 1} Unresolved non-hydrogen planarities: 3 Chain: "XA" Number of atoms: 1349 Number of conformers: 1 Conformer: "" Number of residues, atoms: 167, 1349 Classifications: {'peptide': 167} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 5, 'TRANS': 161} Chain breaks: 1 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 4 Chain: "YA" Number of atoms: 1353 Number of conformers: 1 Conformer: "" Number of residues, atoms: 174, 1353 Classifications: {'peptide': 174} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 1, 'TRANS': 172} Chain breaks: 1 Unresolved non-hydrogen bonds: 8 Unresolved non-hydrogen angles: 11 Unresolved non-hydrogen dihedrals: 5 Unresolved non-hydrogen chiralities: 2 Planarities with less than four sites: {'ASP:plan': 1} Unresolved non-hydrogen planarities: 3 Chain: "ZA" Number of atoms: 1349 Number of conformers: 1 Conformer: "" Number of residues, atoms: 167, 1349 Classifications: {'peptide': 167} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 5, 'TRANS': 161} Chain breaks: 1 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 4 Chain: "AB" Number of atoms: 1353 Number of conformers: 1 Conformer: "" Number of residues, atoms: 174, 1353 Classifications: {'peptide': 174} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 1, 'TRANS': 172} Chain breaks: 1 Unresolved non-hydrogen bonds: 8 Unresolved non-hydrogen angles: 11 Unresolved non-hydrogen dihedrals: 5 Unresolved non-hydrogen chiralities: 2 Planarities with less than four sites: {'ASP:plan': 1} Unresolved non-hydrogen planarities: 3 Chain: "BB" Number of atoms: 1349 Number of conformers: 1 Conformer: "" Number of residues, atoms: 167, 1349 Classifications: {'peptide': 167} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 5, 'TRANS': 161} Chain breaks: 1 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 4 Chain: "CB" Number of atoms: 1353 Number of conformers: 1 Conformer: "" Number of residues, atoms: 174, 1353 Classifications: {'peptide': 174} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 1, 'TRANS': 172} Chain breaks: 1 Unresolved non-hydrogen bonds: 8 Unresolved non-hydrogen angles: 11 Unresolved non-hydrogen dihedrals: 5 Unresolved non-hydrogen chiralities: 2 Planarities with less than four sites: {'ASP:plan': 1} Unresolved non-hydrogen planarities: 3 Chain: "DB" Number of atoms: 1349 Number of conformers: 1 Conformer: "" Number of residues, atoms: 167, 1349 Classifications: {'peptide': 167} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 5, 'TRANS': 161} Chain breaks: 1 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 4 Chain: "EB" Number of atoms: 1353 Number of conformers: 1 Conformer: "" Number of residues, atoms: 174, 1353 Classifications: {'peptide': 174} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 1, 'TRANS': 172} Chain breaks: 1 Unresolved non-hydrogen bonds: 8 Unresolved non-hydrogen angles: 11 Unresolved non-hydrogen dihedrals: 5 Unresolved non-hydrogen chiralities: 2 Planarities with less than four sites: {'ASP:plan': 1} Unresolved non-hydrogen planarities: 3 Chain: "FB" Number of atoms: 1349 Number of conformers: 1 Conformer: "" Number of residues, atoms: 167, 1349 Classifications: {'peptide': 167} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 5, 'TRANS': 161} Chain breaks: 1 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 4 Chain: "GB" Number of atoms: 1353 Number of conformers: 1 Conformer: "" Number of residues, atoms: 174, 1353 Classifications: {'peptide': 174} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 1, 'TRANS': 172} Chain breaks: 1 Unresolved non-hydrogen bonds: 8 Unresolved non-hydrogen angles: 11 Unresolved non-hydrogen dihedrals: 5 Unresolved non-hydrogen chiralities: 2 Planarities with less than four sites: {'ASP:plan': 1} Unresolved non-hydrogen planarities: 3 Chain: "HB" Number of atoms: 1349 Number of conformers: 1 Conformer: "" Number of residues, atoms: 167, 1349 Classifications: {'peptide': 167} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 5, 'TRANS': 161} Chain breaks: 1 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 4 Chain: "IB" Number of atoms: 1353 Number of conformers: 1 Conformer: "" Number of residues, atoms: 174, 1353 Classifications: {'peptide': 174} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 1, 'TRANS': 172} Chain breaks: 1 Unresolved non-hydrogen bonds: 8 Unresolved non-hydrogen angles: 11 Unresolved non-hydrogen dihedrals: 5 Unresolved non-hydrogen chiralities: 2 Planarities with less than four sites: {'ASP:plan': 1} Unresolved non-hydrogen planarities: 3 Chain: "JB" Number of atoms: 1349 Number of conformers: 1 Conformer: "" Number of residues, atoms: 167, 1349 Classifications: {'peptide': 167} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 5, 'TRANS': 161} Chain breaks: 1 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 4 Chain: "KB" Number of atoms: 1353 Number of conformers: 1 Conformer: "" Number of residues, atoms: 174, 1353 Classifications: {'peptide': 174} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 1, 'TRANS': 172} Chain breaks: 1 Unresolved non-hydrogen bonds: 8 Unresolved non-hydrogen angles: 11 Unresolved non-hydrogen dihedrals: 5 Unresolved non-hydrogen chiralities: 2 Planarities with less than four sites: {'ASP:plan': 1} Unresolved non-hydrogen planarities: 3 Chain: "LB" Number of atoms: 1349 Number of conformers: 1 Conformer: "" Number of residues, atoms: 167, 1349 Classifications: {'peptide': 167} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 5, 'TRANS': 161} Chain breaks: 1 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 4 Chain: "MB" Number of atoms: 1353 Number of conformers: 1 Conformer: "" Number of residues, atoms: 174, 1353 Classifications: {'peptide': 174} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 1, 'TRANS': 172} Chain breaks: 1 Unresolved non-hydrogen bonds: 8 Unresolved non-hydrogen angles: 11 Unresolved non-hydrogen dihedrals: 5 Unresolved non-hydrogen chiralities: 2 Planarities with less than four sites: {'ASP:plan': 1} Unresolved non-hydrogen planarities: 3 Chain: "NB" Number of atoms: 1349 Number of conformers: 1 Conformer: "" Number of residues, atoms: 167, 1349 Classifications: {'peptide': 167} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 5, 'TRANS': 161} Chain breaks: 1 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 4 Chain: "OB" Number of atoms: 1353 Number of conformers: 1 Conformer: "" Number of residues, atoms: 174, 1353 Classifications: {'peptide': 174} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 1, 'TRANS': 172} Chain breaks: 1 Unresolved non-hydrogen bonds: 8 Unresolved non-hydrogen angles: 11 Unresolved non-hydrogen dihedrals: 5 Unresolved non-hydrogen chiralities: 2 Planarities with less than four sites: {'ASP:plan': 1} Unresolved non-hydrogen planarities: 3 Chain: "PB" Number of atoms: 1349 Number of conformers: 1 Conformer: "" Number of residues, atoms: 167, 1349 Classifications: {'peptide': 167} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 5, 'TRANS': 161} Chain breaks: 1 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 4 Chain: "QB" Number of atoms: 1353 Number of conformers: 1 Conformer: "" Number of residues, atoms: 174, 1353 Classifications: {'peptide': 174} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 1, 'TRANS': 172} Chain breaks: 1 Unresolved non-hydrogen bonds: 8 Unresolved non-hydrogen angles: 11 Unresolved non-hydrogen dihedrals: 5 Unresolved non-hydrogen chiralities: 2 Planarities with less than four sites: {'ASP:plan': 1} Unresolved non-hydrogen planarities: 3 Chain: "RB" Number of atoms: 1349 Number of conformers: 1 Conformer: "" Number of residues, atoms: 167, 1349 Classifications: {'peptide': 167} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 5, 'TRANS': 161} Chain breaks: 1 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 4 Chain: "SB" Number of atoms: 1353 Number of conformers: 1 Conformer: "" Number of residues, atoms: 174, 1353 Classifications: {'peptide': 174} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 1, 'TRANS': 172} Chain breaks: 1 Unresolved non-hydrogen bonds: 8 Unresolved non-hydrogen angles: 11 Unresolved non-hydrogen dihedrals: 5 Unresolved non-hydrogen chiralities: 2 Planarities with less than four sites: {'ASP:plan': 1} Unresolved non-hydrogen planarities: 3 Chain: "TB" Number of atoms: 1349 Number of conformers: 1 Conformer: "" Number of residues, atoms: 167, 1349 Classifications: {'peptide': 167} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 5, 'TRANS': 161} Chain breaks: 1 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 4 Chain: "UB" Number of atoms: 1353 Number of conformers: 1 Conformer: "" Number of residues, atoms: 174, 1353 Classifications: {'peptide': 174} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 1, 'TRANS': 172} Chain breaks: 1 Unresolved non-hydrogen bonds: 8 Unresolved non-hydrogen angles: 11 Unresolved non-hydrogen dihedrals: 5 Unresolved non-hydrogen chiralities: 2 Planarities with less than four sites: {'ASP:plan': 1} Unresolved non-hydrogen planarities: 3 Time building chain proxies: 36.20, per 1000 atoms: 0.37 Number of scatterers: 97272 At special positions: 0 Unit cell: (244.696, 245.534, 182.684, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 4 Type Number sf(0) S 648 16.00 O 18432 8.00 N 17244 7.00 C 60948 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=0, symmetry=0 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.50 Amino acid : False - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 28.84 Conformation dependent library (CDL) restraints added in 12.9 seconds 23976 Ramachandran restraints generated. 11988 Oldfield, 0 Emsley, 11988 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 23904 Finding SS restraints... Secondary structure from input PDB file: 432 helices and 0 sheets defined 89.4% alpha, 0.0% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 5.32 Creating SS restraints... Processing helix chain 'S' and resid 7 through 47 removed outlier: 3.948A pdb=" N LYS S 38 " --> pdb=" O GLN S 34 " (cutoff:3.500A) removed outlier: 3.867A pdb=" N GLU S 39 " --> pdb=" O LYS S 35 " (cutoff:3.500A) Processing helix chain 'S' and resid 49 through 82 Processing helix chain 'S' and resid 82 through 89 Processing helix chain 'S' and resid 93 through 110 removed outlier: 4.530A pdb=" N GLU S 98 " --> pdb=" O SER S 94 " (cutoff:3.500A) removed outlier: 5.140A pdb=" N SER S 99 " --> pdb=" O GLY S 95 " (cutoff:3.500A) Proline residue: S 108 - end of helix Processing helix chain 'S' and resid 115 through 128 removed outlier: 4.323A pdb=" N ILE S 119 " --> pdb=" O ALA S 115 " (cutoff:3.500A) Processing helix chain 'S' and resid 145 through 152 Processing helix chain 'S' and resid 158 through 174 Processing helix chain 'T' and resid 5 through 43 removed outlier: 3.625A pdb=" N LYS T 30 " --> pdb=" O ASP T 26 " (cutoff:3.500A) Processing helix chain 'T' and resid 44 through 106 Processing helix chain 'T' and resid 107 through 140 removed outlier: 3.917A pdb=" N THR T 140 " --> pdb=" O MET T 136 " (cutoff:3.500A) Processing helix chain 'T' and resid 145 through 161 removed outlier: 3.723A pdb=" N ALA T 160 " --> pdb=" O MET T 156 " (cutoff:3.500A) Processing helix chain 'T' and resid 188 through 199 Processing helix chain 'A' and resid 7 through 47 removed outlier: 3.947A pdb=" N LYS A 38 " --> pdb=" O GLN A 34 " (cutoff:3.500A) removed outlier: 3.866A pdb=" N GLU A 39 " --> pdb=" O LYS A 35 " (cutoff:3.500A) Processing helix chain 'A' and resid 49 through 82 Processing helix chain 'A' and resid 82 through 89 Processing helix chain 'A' and resid 93 through 110 removed outlier: 4.530A pdb=" N GLU A 98 " --> pdb=" O SER A 94 " (cutoff:3.500A) removed outlier: 5.140A pdb=" N SER A 99 " --> pdb=" O GLY A 95 " (cutoff:3.500A) Proline residue: A 108 - end of helix Processing helix chain 'A' and resid 115 through 128 removed outlier: 4.323A pdb=" N ILE A 119 " --> pdb=" O ALA A 115 " (cutoff:3.500A) Processing helix chain 'A' and resid 145 through 152 Processing helix chain 'A' and resid 158 through 174 Processing helix chain 'B' and resid 5 through 43 removed outlier: 3.625A pdb=" N LYS B 30 " --> pdb=" O ASP B 26 " (cutoff:3.500A) Processing helix chain 'B' and resid 44 through 106 Processing helix chain 'B' and resid 107 through 140 removed outlier: 3.917A pdb=" N THR B 140 " --> pdb=" O MET B 136 " (cutoff:3.500A) Processing helix chain 'B' and resid 145 through 161 removed outlier: 3.723A pdb=" N ALA B 160 " --> pdb=" O MET B 156 " (cutoff:3.500A) Processing helix chain 'B' and resid 188 through 199 Processing helix chain 'C' and resid 7 through 47 removed outlier: 3.947A pdb=" N LYS C 38 " --> pdb=" O GLN C 34 " (cutoff:3.500A) removed outlier: 3.866A pdb=" N GLU C 39 " --> pdb=" O LYS C 35 " (cutoff:3.500A) Processing helix chain 'C' and resid 49 through 82 Processing helix chain 'C' and resid 82 through 89 Processing helix chain 'C' and resid 93 through 110 removed outlier: 4.531A pdb=" N GLU C 98 " --> pdb=" O SER C 94 " (cutoff:3.500A) removed outlier: 5.139A pdb=" N SER C 99 " --> pdb=" O GLY C 95 " (cutoff:3.500A) Proline residue: C 108 - end of helix Processing helix chain 'C' and resid 115 through 128 removed outlier: 4.323A pdb=" N ILE C 119 " --> pdb=" O ALA C 115 " (cutoff:3.500A) Processing helix chain 'C' and resid 145 through 152 Processing helix chain 'C' and resid 158 through 174 Processing helix chain 'D' and resid 5 through 43 removed outlier: 3.625A pdb=" N LYS D 30 " --> pdb=" O ASP D 26 " (cutoff:3.500A) Processing helix chain 'D' and resid 44 through 106 Processing helix chain 'D' and resid 107 through 140 removed outlier: 3.916A pdb=" N THR D 140 " --> pdb=" O MET D 136 " (cutoff:3.500A) Processing helix chain 'D' and resid 145 through 161 removed outlier: 3.723A pdb=" N ALA D 160 " --> pdb=" O MET D 156 " (cutoff:3.500A) Processing helix chain 'D' and resid 188 through 199 Processing helix chain 'E' and resid 7 through 47 removed outlier: 3.947A pdb=" N LYS E 38 " --> pdb=" O GLN E 34 " (cutoff:3.500A) removed outlier: 3.865A pdb=" N GLU E 39 " --> pdb=" O LYS E 35 " (cutoff:3.500A) Processing helix chain 'E' and resid 49 through 82 Processing helix chain 'E' and resid 82 through 89 Processing helix chain 'E' and resid 93 through 110 removed outlier: 4.530A pdb=" N GLU E 98 " --> pdb=" O SER E 94 " (cutoff:3.500A) removed outlier: 5.140A pdb=" N SER E 99 " --> pdb=" O GLY E 95 " (cutoff:3.500A) Proline residue: E 108 - end of helix Processing helix chain 'E' and resid 115 through 128 removed outlier: 4.324A pdb=" N ILE E 119 " --> pdb=" O ALA E 115 " (cutoff:3.500A) Processing helix chain 'E' and resid 145 through 152 Processing helix chain 'E' and resid 158 through 174 Processing helix chain 'F' and resid 5 through 43 removed outlier: 3.625A pdb=" N LYS F 30 " --> pdb=" O ASP F 26 " (cutoff:3.500A) Processing helix chain 'F' and resid 44 through 106 Processing helix chain 'F' and resid 107 through 140 removed outlier: 3.917A pdb=" N THR F 140 " --> pdb=" O MET F 136 " (cutoff:3.500A) Processing helix chain 'F' and resid 145 through 161 removed outlier: 3.722A pdb=" N ALA F 160 " --> pdb=" O MET F 156 " (cutoff:3.500A) Processing helix chain 'F' and resid 188 through 199 Processing helix chain 'G' and resid 7 through 47 removed outlier: 3.947A pdb=" N LYS G 38 " --> pdb=" O GLN G 34 " (cutoff:3.500A) removed outlier: 3.866A pdb=" N GLU G 39 " --> pdb=" O LYS G 35 " (cutoff:3.500A) Processing helix chain 'G' and resid 49 through 82 Processing helix chain 'G' and resid 82 through 89 Processing helix chain 'G' and resid 93 through 110 removed outlier: 4.529A pdb=" N GLU G 98 " --> pdb=" O SER G 94 " (cutoff:3.500A) removed outlier: 5.140A pdb=" N SER G 99 " --> pdb=" O GLY G 95 " (cutoff:3.500A) Proline residue: G 108 - end of helix Processing helix chain 'G' and resid 115 through 128 removed outlier: 4.323A pdb=" N ILE G 119 " --> pdb=" O ALA G 115 " (cutoff:3.500A) Processing helix chain 'G' and resid 145 through 152 Processing helix chain 'G' and resid 158 through 174 Processing helix chain 'H' and resid 5 through 43 removed outlier: 3.625A pdb=" N LYS H 30 " --> pdb=" O ASP H 26 " (cutoff:3.500A) Processing helix chain 'H' and resid 44 through 106 Processing helix chain 'H' and resid 107 through 140 removed outlier: 3.916A pdb=" N THR H 140 " --> pdb=" O MET H 136 " (cutoff:3.500A) Processing helix chain 'H' and resid 145 through 161 removed outlier: 3.722A pdb=" N ALA H 160 " --> pdb=" O MET H 156 " (cutoff:3.500A) Processing helix chain 'H' and resid 188 through 199 Processing helix chain 'I' and resid 7 through 47 removed outlier: 3.948A pdb=" N LYS I 38 " --> pdb=" O GLN I 34 " (cutoff:3.500A) removed outlier: 3.866A pdb=" N GLU I 39 " --> pdb=" O LYS I 35 " (cutoff:3.500A) Processing helix chain 'I' and resid 49 through 82 Processing helix chain 'I' and resid 82 through 89 Processing helix chain 'I' and resid 93 through 110 removed outlier: 4.530A pdb=" N GLU I 98 " --> pdb=" O SER I 94 " (cutoff:3.500A) removed outlier: 5.140A pdb=" N SER I 99 " --> pdb=" O GLY I 95 " (cutoff:3.500A) Proline residue: I 108 - end of helix Processing helix chain 'I' and resid 115 through 128 removed outlier: 4.323A pdb=" N ILE I 119 " --> pdb=" O ALA I 115 " (cutoff:3.500A) Processing helix chain 'I' and resid 145 through 152 Processing helix chain 'I' and resid 158 through 174 Processing helix chain 'J' and resid 5 through 43 removed outlier: 3.625A pdb=" N LYS J 30 " --> pdb=" O ASP J 26 " (cutoff:3.500A) Processing helix chain 'J' and resid 44 through 106 Processing helix chain 'J' and resid 107 through 140 removed outlier: 3.917A pdb=" N THR J 140 " --> pdb=" O MET J 136 " (cutoff:3.500A) Processing helix chain 'J' and resid 145 through 161 removed outlier: 3.722A pdb=" N ALA J 160 " --> pdb=" O MET J 156 " (cutoff:3.500A) Processing helix chain 'J' and resid 188 through 199 Processing helix chain 'K' and resid 7 through 47 removed outlier: 3.948A pdb=" N LYS K 38 " --> pdb=" O GLN K 34 " (cutoff:3.500A) removed outlier: 3.866A pdb=" N GLU K 39 " --> pdb=" O LYS K 35 " (cutoff:3.500A) Processing helix chain 'K' and resid 49 through 82 Processing helix chain 'K' and resid 82 through 89 Processing helix chain 'K' and resid 93 through 110 removed outlier: 4.531A pdb=" N GLU K 98 " --> pdb=" O SER K 94 " (cutoff:3.500A) removed outlier: 5.141A pdb=" N SER K 99 " --> pdb=" O GLY K 95 " (cutoff:3.500A) Proline residue: K 108 - end of helix Processing helix chain 'K' and resid 115 through 128 removed outlier: 4.323A pdb=" N ILE K 119 " --> pdb=" O ALA K 115 " (cutoff:3.500A) Processing helix chain 'K' and resid 145 through 152 Processing helix chain 'K' and resid 158 through 174 Processing helix chain 'L' and resid 5 through 43 removed outlier: 3.624A pdb=" N LYS L 30 " --> pdb=" O ASP L 26 " (cutoff:3.500A) Processing helix chain 'L' and resid 44 through 106 Processing helix chain 'L' and resid 107 through 140 removed outlier: 3.917A pdb=" N THR L 140 " --> pdb=" O MET L 136 " (cutoff:3.500A) Processing helix chain 'L' and resid 145 through 161 removed outlier: 3.722A pdb=" N ALA L 160 " --> pdb=" O MET L 156 " (cutoff:3.500A) Processing helix chain 'L' and resid 188 through 199 Processing helix chain 'M' and resid 7 through 47 removed outlier: 3.947A pdb=" N LYS M 38 " --> pdb=" O GLN M 34 " (cutoff:3.500A) removed outlier: 3.865A pdb=" N GLU M 39 " --> pdb=" O LYS M 35 " (cutoff:3.500A) Processing helix chain 'M' and resid 49 through 82 Processing helix chain 'M' and resid 82 through 89 Processing helix chain 'M' and resid 93 through 110 removed outlier: 4.530A pdb=" N GLU M 98 " --> pdb=" O SER M 94 " (cutoff:3.500A) removed outlier: 5.140A pdb=" N SER M 99 " --> pdb=" O GLY M 95 " (cutoff:3.500A) Proline residue: M 108 - end of helix Processing helix chain 'M' and resid 115 through 128 removed outlier: 4.324A pdb=" N ILE M 119 " --> pdb=" O ALA M 115 " (cutoff:3.500A) Processing helix chain 'M' and resid 145 through 152 Processing helix chain 'M' and resid 158 through 174 Processing helix chain 'N' and resid 5 through 43 removed outlier: 3.625A pdb=" N LYS N 30 " --> pdb=" O ASP N 26 " (cutoff:3.500A) Processing helix chain 'N' and resid 44 through 106 Processing helix chain 'N' and resid 107 through 140 removed outlier: 3.917A pdb=" N THR N 140 " --> pdb=" O MET N 136 " (cutoff:3.500A) Processing helix chain 'N' and resid 145 through 161 removed outlier: 3.723A pdb=" N ALA N 160 " --> pdb=" O MET N 156 " (cutoff:3.500A) Processing helix chain 'N' and resid 188 through 199 Processing helix chain 'O' and resid 7 through 47 removed outlier: 3.948A pdb=" N LYS O 38 " --> pdb=" O GLN O 34 " (cutoff:3.500A) removed outlier: 3.865A pdb=" N GLU O 39 " --> pdb=" O LYS O 35 " (cutoff:3.500A) Processing helix chain 'O' and resid 49 through 82 Processing helix chain 'O' and resid 82 through 89 Processing helix chain 'O' and resid 93 through 110 removed outlier: 4.530A pdb=" N GLU O 98 " --> pdb=" O SER O 94 " (cutoff:3.500A) removed outlier: 5.140A pdb=" N SER O 99 " --> pdb=" O GLY O 95 " (cutoff:3.500A) Proline residue: O 108 - end of helix Processing helix chain 'O' and resid 115 through 128 removed outlier: 4.322A pdb=" N ILE O 119 " --> pdb=" O ALA O 115 " (cutoff:3.500A) Processing helix chain 'O' and resid 145 through 152 Processing helix chain 'O' and resid 158 through 174 Processing helix chain 'P' and resid 5 through 43 removed outlier: 3.624A pdb=" N LYS P 30 " --> pdb=" O ASP P 26 " (cutoff:3.500A) Processing helix chain 'P' and resid 44 through 106 Processing helix chain 'P' and resid 107 through 140 removed outlier: 3.916A pdb=" N THR P 140 " --> pdb=" O MET P 136 " (cutoff:3.500A) Processing helix chain 'P' and resid 145 through 161 removed outlier: 3.722A pdb=" N ALA P 160 " --> pdb=" O MET P 156 " (cutoff:3.500A) Processing helix chain 'P' and resid 188 through 199 Processing helix chain 'Q' and resid 7 through 47 removed outlier: 3.948A pdb=" N LYS Q 38 " --> pdb=" O GLN Q 34 " (cutoff:3.500A) removed outlier: 3.866A pdb=" N GLU Q 39 " --> pdb=" O LYS Q 35 " (cutoff:3.500A) Processing helix chain 'Q' and resid 49 through 82 Processing helix chain 'Q' and resid 82 through 89 Processing helix chain 'Q' and resid 93 through 110 removed outlier: 4.530A pdb=" N GLU Q 98 " --> pdb=" O SER Q 94 " (cutoff:3.500A) removed outlier: 5.140A pdb=" N SER Q 99 " --> pdb=" O GLY Q 95 " (cutoff:3.500A) Proline residue: Q 108 - end of helix Processing helix chain 'Q' and resid 115 through 128 removed outlier: 4.323A pdb=" N ILE Q 119 " --> pdb=" O ALA Q 115 " (cutoff:3.500A) Processing helix chain 'Q' and resid 145 through 152 Processing helix chain 'Q' and resid 158 through 174 Processing helix chain 'R' and resid 5 through 43 removed outlier: 3.624A pdb=" N LYS R 30 " --> pdb=" O ASP R 26 " (cutoff:3.500A) Processing helix chain 'R' and resid 44 through 106 Processing helix chain 'R' and resid 107 through 140 removed outlier: 3.917A pdb=" N THR R 140 " --> pdb=" O MET R 136 " (cutoff:3.500A) Processing helix chain 'R' and resid 145 through 161 removed outlier: 3.722A pdb=" N ALA R 160 " --> pdb=" O MET R 156 " (cutoff:3.500A) Processing helix chain 'R' and resid 188 through 199 Processing helix chain 'V' and resid 7 through 47 removed outlier: 3.948A pdb=" N LYS V 38 " --> pdb=" O GLN V 34 " (cutoff:3.500A) removed outlier: 3.866A pdb=" N GLU V 39 " --> pdb=" O LYS V 35 " (cutoff:3.500A) Processing helix chain 'V' and resid 49 through 82 Processing helix chain 'V' and resid 82 through 89 Processing helix chain 'V' and resid 93 through 110 removed outlier: 4.530A pdb=" N GLU V 98 " --> pdb=" O SER V 94 " (cutoff:3.500A) removed outlier: 5.140A pdb=" N SER V 99 " --> pdb=" O GLY V 95 " (cutoff:3.500A) Proline residue: V 108 - end of helix Processing helix chain 'V' and resid 115 through 128 removed outlier: 4.323A pdb=" N ILE V 119 " --> pdb=" O ALA V 115 " (cutoff:3.500A) Processing helix chain 'V' and resid 145 through 152 Processing helix chain 'V' and resid 158 through 174 Processing helix chain 'W' and resid 5 through 43 removed outlier: 3.625A pdb=" N LYS W 30 " --> pdb=" O ASP W 26 " (cutoff:3.500A) Processing helix chain 'W' and resid 44 through 106 Processing helix chain 'W' and resid 107 through 140 removed outlier: 3.917A pdb=" N THR W 140 " --> pdb=" O MET W 136 " (cutoff:3.500A) Processing helix chain 'W' and resid 145 through 161 removed outlier: 3.722A pdb=" N ALA W 160 " --> pdb=" O MET W 156 " (cutoff:3.500A) Processing helix chain 'W' and resid 188 through 199 Processing helix chain 'X' and resid 7 through 47 removed outlier: 3.948A pdb=" N LYS X 38 " --> pdb=" O GLN X 34 " (cutoff:3.500A) removed outlier: 3.866A pdb=" N GLU X 39 " --> pdb=" O LYS X 35 " (cutoff:3.500A) Processing helix chain 'X' and resid 49 through 82 Processing helix chain 'X' and resid 82 through 89 Processing helix chain 'X' and resid 93 through 110 removed outlier: 4.530A pdb=" N GLU X 98 " --> pdb=" O SER X 94 " (cutoff:3.500A) removed outlier: 5.140A pdb=" N SER X 99 " --> pdb=" O GLY X 95 " (cutoff:3.500A) Proline residue: X 108 - end of helix Processing helix chain 'X' and resid 115 through 128 removed outlier: 4.323A pdb=" N ILE X 119 " --> pdb=" O ALA X 115 " (cutoff:3.500A) Processing helix chain 'X' and resid 145 through 152 Processing helix chain 'X' and resid 158 through 174 Processing helix chain 'Y' and resid 5 through 43 removed outlier: 3.624A pdb=" N LYS Y 30 " --> pdb=" O ASP Y 26 " (cutoff:3.500A) Processing helix chain 'Y' and resid 44 through 106 Processing helix chain 'Y' and resid 107 through 140 removed outlier: 3.917A pdb=" N THR Y 140 " --> pdb=" O MET Y 136 " (cutoff:3.500A) Processing helix chain 'Y' and resid 145 through 161 removed outlier: 3.722A pdb=" N ALA Y 160 " --> pdb=" O MET Y 156 " (cutoff:3.500A) Processing helix chain 'Y' and resid 188 through 199 Processing helix chain 'Z' and resid 7 through 47 removed outlier: 3.948A pdb=" N LYS Z 38 " --> pdb=" O GLN Z 34 " (cutoff:3.500A) removed outlier: 3.866A pdb=" N GLU Z 39 " --> pdb=" O LYS Z 35 " (cutoff:3.500A) Processing helix chain 'Z' and resid 49 through 82 Processing helix chain 'Z' and resid 82 through 89 Processing helix chain 'Z' and resid 93 through 110 removed outlier: 4.530A pdb=" N GLU Z 98 " --> pdb=" O SER Z 94 " (cutoff:3.500A) removed outlier: 5.139A pdb=" N SER Z 99 " --> pdb=" O GLY Z 95 " (cutoff:3.500A) Proline residue: Z 108 - end of helix Processing helix chain 'Z' and resid 115 through 128 removed outlier: 4.323A pdb=" N ILE Z 119 " --> pdb=" O ALA Z 115 " (cutoff:3.500A) Processing helix chain 'Z' and resid 145 through 152 Processing helix chain 'Z' and resid 158 through 174 Processing helix chain 'AA' and resid 5 through 43 removed outlier: 3.625A pdb=" N LYSAA 30 " --> pdb=" O ASPAA 26 " (cutoff:3.500A) Processing helix chain 'AA' and resid 44 through 106 Processing helix chain 'AA' and resid 107 through 140 removed outlier: 3.916A pdb=" N THRAA 140 " --> pdb=" O METAA 136 " (cutoff:3.500A) Processing helix chain 'AA' and resid 145 through 161 removed outlier: 3.723A pdb=" N ALAAA 160 " --> pdb=" O METAA 156 " (cutoff:3.500A) Processing helix chain 'AA' and resid 188 through 199 Processing helix chain 'BA' and resid 7 through 47 removed outlier: 3.947A pdb=" N LYSBA 38 " --> pdb=" O GLNBA 34 " (cutoff:3.500A) removed outlier: 3.866A pdb=" N GLUBA 39 " --> pdb=" O LYSBA 35 " (cutoff:3.500A) Processing helix chain 'BA' and resid 49 through 82 Processing helix chain 'BA' and resid 82 through 89 Processing helix chain 'BA' and resid 93 through 110 removed outlier: 4.530A pdb=" N GLUBA 98 " --> pdb=" O SERBA 94 " (cutoff:3.500A) removed outlier: 5.140A pdb=" N SERBA 99 " --> pdb=" O GLYBA 95 " (cutoff:3.500A) Proline residue: BA 108 - end of helix Processing helix chain 'BA' and resid 115 through 128 removed outlier: 4.324A pdb=" N ILEBA 119 " --> pdb=" O ALABA 115 " (cutoff:3.500A) Processing helix chain 'BA' and resid 145 through 152 Processing helix chain 'BA' and resid 158 through 174 Processing helix chain 'CA' and resid 5 through 43 removed outlier: 3.625A pdb=" N LYSCA 30 " --> pdb=" O ASPCA 26 " (cutoff:3.500A) Processing helix chain 'CA' and resid 44 through 106 Processing helix chain 'CA' and resid 107 through 140 removed outlier: 3.916A pdb=" N THRCA 140 " --> pdb=" O METCA 136 " (cutoff:3.500A) Processing helix chain 'CA' and resid 145 through 161 removed outlier: 3.723A pdb=" N ALACA 160 " --> pdb=" O METCA 156 " (cutoff:3.500A) Processing helix chain 'CA' and resid 188 through 199 Processing helix chain 'DA' and resid 7 through 47 removed outlier: 3.948A pdb=" N LYSDA 38 " --> pdb=" O GLNDA 34 " (cutoff:3.500A) removed outlier: 3.866A pdb=" N GLUDA 39 " --> pdb=" O LYSDA 35 " (cutoff:3.500A) Processing helix chain 'DA' and resid 49 through 82 Processing helix chain 'DA' and resid 82 through 89 Processing helix chain 'DA' and resid 93 through 110 removed outlier: 4.531A pdb=" N GLUDA 98 " --> pdb=" O SERDA 94 " (cutoff:3.500A) removed outlier: 5.141A pdb=" N SERDA 99 " --> pdb=" O GLYDA 95 " (cutoff:3.500A) Proline residue: DA 108 - end of helix Processing helix chain 'DA' and resid 115 through 128 removed outlier: 4.323A pdb=" N ILEDA 119 " --> pdb=" O ALADA 115 " (cutoff:3.500A) Processing helix chain 'DA' and resid 145 through 152 Processing helix chain 'DA' and resid 158 through 174 Processing helix chain 'EA' and resid 5 through 43 removed outlier: 3.624A pdb=" N LYSEA 30 " --> pdb=" O ASPEA 26 " (cutoff:3.500A) Processing helix chain 'EA' and resid 44 through 106 Processing helix chain 'EA' and resid 107 through 140 removed outlier: 3.916A pdb=" N THREA 140 " --> pdb=" O METEA 136 " (cutoff:3.500A) Processing helix chain 'EA' and resid 145 through 161 removed outlier: 3.722A pdb=" N ALAEA 160 " --> pdb=" O METEA 156 " (cutoff:3.500A) Processing helix chain 'EA' and resid 188 through 199 Processing helix chain 'FA' and resid 7 through 47 removed outlier: 3.948A pdb=" N LYSFA 38 " --> pdb=" O GLNFA 34 " (cutoff:3.500A) removed outlier: 3.866A pdb=" N GLUFA 39 " --> pdb=" O LYSFA 35 " (cutoff:3.500A) Processing helix chain 'FA' and resid 49 through 82 Processing helix chain 'FA' and resid 82 through 89 Processing helix chain 'FA' and resid 93 through 110 removed outlier: 4.531A pdb=" N GLUFA 98 " --> pdb=" O SERFA 94 " (cutoff:3.500A) removed outlier: 5.140A pdb=" N SERFA 99 " --> pdb=" O GLYFA 95 " (cutoff:3.500A) Proline residue: FA 108 - end of helix Processing helix chain 'FA' and resid 115 through 128 removed outlier: 4.323A pdb=" N ILEFA 119 " --> pdb=" O ALAFA 115 " (cutoff:3.500A) Processing helix chain 'FA' and resid 145 through 152 Processing helix chain 'FA' and resid 158 through 174 Processing helix chain 'GA' and resid 5 through 43 removed outlier: 3.625A pdb=" N LYSGA 30 " --> pdb=" O ASPGA 26 " (cutoff:3.500A) Processing helix chain 'GA' and resid 44 through 106 Processing helix chain 'GA' and resid 107 through 140 removed outlier: 3.917A pdb=" N THRGA 140 " --> pdb=" O METGA 136 " (cutoff:3.500A) Processing helix chain 'GA' and resid 145 through 161 removed outlier: 3.722A pdb=" N ALAGA 160 " --> pdb=" O METGA 156 " (cutoff:3.500A) Processing helix chain 'GA' and resid 188 through 199 Processing helix chain 'HA' and resid 7 through 47 removed outlier: 3.948A pdb=" N LYSHA 38 " --> pdb=" O GLNHA 34 " (cutoff:3.500A) removed outlier: 3.866A pdb=" N GLUHA 39 " --> pdb=" O LYSHA 35 " (cutoff:3.500A) Processing helix chain 'HA' and resid 49 through 82 Processing helix chain 'HA' and resid 82 through 89 Processing helix chain 'HA' and resid 93 through 110 removed outlier: 4.530A pdb=" N GLUHA 98 " --> pdb=" O SERHA 94 " (cutoff:3.500A) removed outlier: 5.140A pdb=" N SERHA 99 " --> pdb=" O GLYHA 95 " (cutoff:3.500A) Proline residue: HA 108 - end of helix Processing helix chain 'HA' and resid 115 through 128 removed outlier: 4.324A pdb=" N ILEHA 119 " --> pdb=" O ALAHA 115 " (cutoff:3.500A) Processing helix chain 'HA' and resid 145 through 152 Processing helix chain 'HA' and resid 158 through 174 Processing helix chain 'IA' and resid 5 through 43 removed outlier: 3.625A pdb=" N LYSIA 30 " --> pdb=" O ASPIA 26 " (cutoff:3.500A) Processing helix chain 'IA' and resid 44 through 106 Processing helix chain 'IA' and resid 107 through 140 removed outlier: 3.917A pdb=" N THRIA 140 " --> pdb=" O METIA 136 " (cutoff:3.500A) Processing helix chain 'IA' and resid 145 through 161 removed outlier: 3.722A pdb=" N ALAIA 160 " --> pdb=" O METIA 156 " (cutoff:3.500A) Processing helix chain 'IA' and resid 188 through 199 Processing helix chain 'JA' and resid 7 through 47 removed outlier: 3.948A pdb=" N LYSJA 38 " --> pdb=" O GLNJA 34 " (cutoff:3.500A) removed outlier: 3.866A pdb=" N GLUJA 39 " --> pdb=" O LYSJA 35 " (cutoff:3.500A) Processing helix chain 'JA' and resid 49 through 82 Processing helix chain 'JA' and resid 82 through 89 Processing helix chain 'JA' and resid 93 through 110 removed outlier: 4.530A pdb=" N GLUJA 98 " --> pdb=" O SERJA 94 " (cutoff:3.500A) removed outlier: 5.140A pdb=" N SERJA 99 " --> pdb=" O GLYJA 95 " (cutoff:3.500A) Proline residue: JA 108 - end of helix Processing helix chain 'JA' and resid 115 through 128 removed outlier: 4.323A pdb=" N ILEJA 119 " --> pdb=" O ALAJA 115 " (cutoff:3.500A) Processing helix chain 'JA' and resid 145 through 152 Processing helix chain 'JA' and resid 158 through 174 Processing helix chain 'KA' and resid 5 through 43 removed outlier: 3.624A pdb=" N LYSKA 30 " --> pdb=" O ASPKA 26 " (cutoff:3.500A) Processing helix chain 'KA' and resid 44 through 106 Processing helix chain 'KA' and resid 107 through 140 removed outlier: 3.916A pdb=" N THRKA 140 " --> pdb=" O METKA 136 " (cutoff:3.500A) Processing helix chain 'KA' and resid 145 through 161 removed outlier: 3.722A pdb=" N ALAKA 160 " --> pdb=" O METKA 156 " (cutoff:3.500A) Processing helix chain 'KA' and resid 188 through 199 Processing helix chain 'LA' and resid 7 through 47 removed outlier: 3.948A pdb=" N LYSLA 38 " --> pdb=" O GLNLA 34 " (cutoff:3.500A) removed outlier: 3.866A pdb=" N GLULA 39 " --> pdb=" O LYSLA 35 " (cutoff:3.500A) Processing helix chain 'LA' and resid 49 through 82 Processing helix chain 'LA' and resid 82 through 89 Processing helix chain 'LA' and resid 93 through 110 removed outlier: 4.529A pdb=" N GLULA 98 " --> pdb=" O SERLA 94 " (cutoff:3.500A) removed outlier: 5.141A pdb=" N SERLA 99 " --> pdb=" O GLYLA 95 " (cutoff:3.500A) Proline residue: LA 108 - end of helix Processing helix chain 'LA' and resid 115 through 128 removed outlier: 4.323A pdb=" N ILELA 119 " --> pdb=" O ALALA 115 " (cutoff:3.500A) Processing helix chain 'LA' and resid 145 through 152 Processing helix chain 'LA' and resid 158 through 174 Processing helix chain 'MA' and resid 5 through 43 removed outlier: 3.624A pdb=" N LYSMA 30 " --> pdb=" O ASPMA 26 " (cutoff:3.500A) Processing helix chain 'MA' and resid 44 through 106 Processing helix chain 'MA' and resid 107 through 140 removed outlier: 3.916A pdb=" N THRMA 140 " --> pdb=" O METMA 136 " (cutoff:3.500A) Processing helix chain 'MA' and resid 145 through 161 removed outlier: 3.722A pdb=" N ALAMA 160 " --> pdb=" O METMA 156 " (cutoff:3.500A) Processing helix chain 'MA' and resid 188 through 199 Processing helix chain 'NA' and resid 7 through 47 removed outlier: 3.948A pdb=" N LYSNA 38 " --> pdb=" O GLNNA 34 " (cutoff:3.500A) removed outlier: 3.866A pdb=" N GLUNA 39 " --> pdb=" O LYSNA 35 " (cutoff:3.500A) Processing helix chain 'NA' and resid 49 through 82 Processing helix chain 'NA' and resid 82 through 89 Processing helix chain 'NA' and resid 93 through 110 removed outlier: 4.530A pdb=" N GLUNA 98 " --> pdb=" O SERNA 94 " (cutoff:3.500A) removed outlier: 5.141A pdb=" N SERNA 99 " --> pdb=" O GLYNA 95 " (cutoff:3.500A) Proline residue: NA 108 - end of helix Processing helix chain 'NA' and resid 115 through 128 removed outlier: 4.323A pdb=" N ILENA 119 " --> pdb=" O ALANA 115 " (cutoff:3.500A) Processing helix chain 'NA' and resid 145 through 152 Processing helix chain 'NA' and resid 158 through 174 Processing helix chain 'OA' and resid 5 through 43 removed outlier: 3.624A pdb=" N LYSOA 30 " --> pdb=" O ASPOA 26 " (cutoff:3.500A) Processing helix chain 'OA' and resid 44 through 106 Processing helix chain 'OA' and resid 107 through 140 removed outlier: 3.916A pdb=" N THROA 140 " --> pdb=" O METOA 136 " (cutoff:3.500A) Processing helix chain 'OA' and resid 145 through 161 removed outlier: 3.722A pdb=" N ALAOA 160 " --> pdb=" O METOA 156 " (cutoff:3.500A) Processing helix chain 'OA' and resid 188 through 199 Processing helix chain 'PA' and resid 7 through 47 removed outlier: 3.948A pdb=" N LYSPA 38 " --> pdb=" O GLNPA 34 " (cutoff:3.500A) removed outlier: 3.866A pdb=" N GLUPA 39 " --> pdb=" O LYSPA 35 " (cutoff:3.500A) Processing helix chain 'PA' and resid 49 through 82 Processing helix chain 'PA' and resid 82 through 89 Processing helix chain 'PA' and resid 93 through 110 removed outlier: 4.530A pdb=" N GLUPA 98 " --> pdb=" O SERPA 94 " (cutoff:3.500A) removed outlier: 5.140A pdb=" N SERPA 99 " --> pdb=" O GLYPA 95 " (cutoff:3.500A) Proline residue: PA 108 - end of helix Processing helix chain 'PA' and resid 115 through 128 removed outlier: 4.323A pdb=" N ILEPA 119 " --> pdb=" O ALAPA 115 " (cutoff:3.500A) Processing helix chain 'PA' and resid 145 through 152 Processing helix chain 'PA' and resid 158 through 174 Processing helix chain 'QA' and resid 5 through 43 removed outlier: 3.624A pdb=" N LYSQA 30 " --> pdb=" O ASPQA 26 " (cutoff:3.500A) Processing helix chain 'QA' and resid 44 through 106 Processing helix chain 'QA' and resid 107 through 140 removed outlier: 3.916A pdb=" N THRQA 140 " --> pdb=" O METQA 136 " (cutoff:3.500A) Processing helix chain 'QA' and resid 145 through 161 removed outlier: 3.723A pdb=" N ALAQA 160 " --> pdb=" O METQA 156 " (cutoff:3.500A) Processing helix chain 'QA' and resid 188 through 199 Processing helix chain 'RA' and resid 7 through 47 removed outlier: 3.948A pdb=" N LYSRA 38 " --> pdb=" O GLNRA 34 " (cutoff:3.500A) removed outlier: 3.865A pdb=" N GLURA 39 " --> pdb=" O LYSRA 35 " (cutoff:3.500A) Processing helix chain 'RA' and resid 49 through 82 Processing helix chain 'RA' and resid 82 through 89 Processing helix chain 'RA' and resid 93 through 110 removed outlier: 4.529A pdb=" N GLURA 98 " --> pdb=" O SERRA 94 " (cutoff:3.500A) removed outlier: 5.140A pdb=" N SERRA 99 " --> pdb=" O GLYRA 95 " (cutoff:3.500A) Proline residue: RA 108 - end of helix Processing helix chain 'RA' and resid 115 through 128 removed outlier: 4.322A pdb=" N ILERA 119 " --> pdb=" O ALARA 115 " (cutoff:3.500A) Processing helix chain 'RA' and resid 145 through 152 Processing helix chain 'RA' and resid 158 through 174 Processing helix chain 'SA' and resid 5 through 43 removed outlier: 3.625A pdb=" N LYSSA 30 " --> pdb=" O ASPSA 26 " (cutoff:3.500A) Processing helix chain 'SA' and resid 44 through 106 Processing helix chain 'SA' and resid 107 through 140 removed outlier: 3.916A pdb=" N THRSA 140 " --> pdb=" O METSA 136 " (cutoff:3.500A) Processing helix chain 'SA' and resid 145 through 161 removed outlier: 3.722A pdb=" N ALASA 160 " --> pdb=" O METSA 156 " (cutoff:3.500A) Processing helix chain 'SA' and resid 188 through 199 Processing helix chain 'TA' and resid 7 through 47 removed outlier: 3.948A pdb=" N LYSTA 38 " --> pdb=" O GLNTA 34 " (cutoff:3.500A) removed outlier: 3.866A pdb=" N GLUTA 39 " --> pdb=" O LYSTA 35 " (cutoff:3.500A) Processing helix chain 'TA' and resid 49 through 82 Processing helix chain 'TA' and resid 82 through 89 Processing helix chain 'TA' and resid 93 through 110 removed outlier: 4.530A pdb=" N GLUTA 98 " --> pdb=" O SERTA 94 " (cutoff:3.500A) removed outlier: 5.140A pdb=" N SERTA 99 " --> pdb=" O GLYTA 95 " (cutoff:3.500A) Proline residue: TA 108 - end of helix Processing helix chain 'TA' and resid 115 through 128 removed outlier: 4.323A pdb=" N ILETA 119 " --> pdb=" O ALATA 115 " (cutoff:3.500A) Processing helix chain 'TA' and resid 145 through 152 Processing helix chain 'TA' and resid 158 through 174 Processing helix chain 'UA' and resid 5 through 43 removed outlier: 3.625A pdb=" N LYSUA 30 " --> pdb=" O ASPUA 26 " (cutoff:3.500A) Processing helix chain 'UA' and resid 44 through 106 Processing helix chain 'UA' and resid 107 through 140 removed outlier: 3.916A pdb=" N THRUA 140 " --> pdb=" O METUA 136 " (cutoff:3.500A) Processing helix chain 'UA' and resid 145 through 161 removed outlier: 3.723A pdb=" N ALAUA 160 " --> pdb=" O METUA 156 " (cutoff:3.500A) Processing helix chain 'UA' and resid 188 through 199 Processing helix chain 'VA' and resid 7 through 47 removed outlier: 3.948A pdb=" N LYSVA 38 " --> pdb=" O GLNVA 34 " (cutoff:3.500A) removed outlier: 3.866A pdb=" N GLUVA 39 " --> pdb=" O LYSVA 35 " (cutoff:3.500A) Processing helix chain 'VA' and resid 49 through 82 Processing helix chain 'VA' and resid 82 through 89 Processing helix chain 'VA' and resid 93 through 110 removed outlier: 4.530A pdb=" N GLUVA 98 " --> pdb=" O SERVA 94 " (cutoff:3.500A) removed outlier: 5.140A pdb=" N SERVA 99 " --> pdb=" O GLYVA 95 " (cutoff:3.500A) Proline residue: VA 108 - end of helix Processing helix chain 'VA' and resid 115 through 128 removed outlier: 4.322A pdb=" N ILEVA 119 " --> pdb=" O ALAVA 115 " (cutoff:3.500A) Processing helix chain 'VA' and resid 145 through 152 Processing helix chain 'VA' and resid 158 through 174 Processing helix chain 'WA' and resid 5 through 43 removed outlier: 3.625A pdb=" N LYSWA 30 " --> pdb=" O ASPWA 26 " (cutoff:3.500A) Processing helix chain 'WA' and resid 44 through 106 Processing helix chain 'WA' and resid 107 through 140 removed outlier: 3.916A pdb=" N THRWA 140 " --> pdb=" O METWA 136 " (cutoff:3.500A) Processing helix chain 'WA' and resid 145 through 161 removed outlier: 3.723A pdb=" N ALAWA 160 " --> pdb=" O METWA 156 " (cutoff:3.500A) Processing helix chain 'WA' and resid 188 through 199 Processing helix chain 'XA' and resid 7 through 47 removed outlier: 3.947A pdb=" N LYSXA 38 " --> pdb=" O GLNXA 34 " (cutoff:3.500A) removed outlier: 3.865A pdb=" N GLUXA 39 " --> pdb=" O LYSXA 35 " (cutoff:3.500A) Processing helix chain 'XA' and resid 49 through 82 Processing helix chain 'XA' and resid 82 through 89 Processing helix chain 'XA' and resid 93 through 110 removed outlier: 4.529A pdb=" N GLUXA 98 " --> pdb=" O SERXA 94 " (cutoff:3.500A) removed outlier: 5.139A pdb=" N SERXA 99 " --> pdb=" O GLYXA 95 " (cutoff:3.500A) Proline residue: XA 108 - end of helix Processing helix chain 'XA' and resid 115 through 128 removed outlier: 4.323A pdb=" N ILEXA 119 " --> pdb=" O ALAXA 115 " (cutoff:3.500A) Processing helix chain 'XA' and resid 145 through 152 Processing helix chain 'XA' and resid 158 through 174 Processing helix chain 'YA' and resid 5 through 43 removed outlier: 3.625A pdb=" N LYSYA 30 " --> pdb=" O ASPYA 26 " (cutoff:3.500A) Processing helix chain 'YA' and resid 44 through 106 Processing helix chain 'YA' and resid 107 through 140 removed outlier: 3.917A pdb=" N THRYA 140 " --> pdb=" O METYA 136 " (cutoff:3.500A) Processing helix chain 'YA' and resid 145 through 161 removed outlier: 3.722A pdb=" N ALAYA 160 " --> pdb=" O METYA 156 " (cutoff:3.500A) Processing helix chain 'YA' and resid 188 through 199 Processing helix chain 'ZA' and resid 7 through 47 removed outlier: 3.947A pdb=" N LYSZA 38 " --> pdb=" O GLNZA 34 " (cutoff:3.500A) removed outlier: 3.866A pdb=" N GLUZA 39 " --> pdb=" O LYSZA 35 " (cutoff:3.500A) Processing helix chain 'ZA' and resid 49 through 82 Processing helix chain 'ZA' and resid 82 through 89 Processing helix chain 'ZA' and resid 93 through 110 removed outlier: 4.529A pdb=" N GLUZA 98 " --> pdb=" O SERZA 94 " (cutoff:3.500A) removed outlier: 5.140A pdb=" N SERZA 99 " --> pdb=" O GLYZA 95 " (cutoff:3.500A) Proline residue: ZA 108 - end of helix Processing helix chain 'ZA' and resid 115 through 128 removed outlier: 4.323A pdb=" N ILEZA 119 " --> pdb=" O ALAZA 115 " (cutoff:3.500A) Processing helix chain 'ZA' and resid 145 through 152 Processing helix chain 'ZA' and resid 158 through 174 Processing helix chain 'AB' and resid 5 through 43 removed outlier: 3.623A pdb=" N LYSAB 30 " --> pdb=" O ASPAB 26 " (cutoff:3.500A) Processing helix chain 'AB' and resid 44 through 106 Processing helix chain 'AB' and resid 107 through 140 removed outlier: 3.917A pdb=" N THRAB 140 " --> pdb=" O METAB 136 " (cutoff:3.500A) Processing helix chain 'AB' and resid 145 through 161 removed outlier: 3.723A pdb=" N ALAAB 160 " --> pdb=" O METAB 156 " (cutoff:3.500A) Processing helix chain 'AB' and resid 188 through 199 Processing helix chain 'BB' and resid 7 through 47 removed outlier: 3.947A pdb=" N LYSBB 38 " --> pdb=" O GLNBB 34 " (cutoff:3.500A) removed outlier: 3.866A pdb=" N GLUBB 39 " --> pdb=" O LYSBB 35 " (cutoff:3.500A) Processing helix chain 'BB' and resid 49 through 82 Processing helix chain 'BB' and resid 82 through 89 Processing helix chain 'BB' and resid 93 through 110 removed outlier: 4.530A pdb=" N GLUBB 98 " --> pdb=" O SERBB 94 " (cutoff:3.500A) removed outlier: 5.140A pdb=" N SERBB 99 " --> pdb=" O GLYBB 95 " (cutoff:3.500A) Proline residue: BB 108 - end of helix Processing helix chain 'BB' and resid 115 through 128 removed outlier: 4.323A pdb=" N ILEBB 119 " --> pdb=" O ALABB 115 " (cutoff:3.500A) Processing helix chain 'BB' and resid 145 through 152 Processing helix chain 'BB' and resid 158 through 174 Processing helix chain 'CB' and resid 5 through 43 removed outlier: 3.624A pdb=" N LYSCB 30 " --> pdb=" O ASPCB 26 " (cutoff:3.500A) Processing helix chain 'CB' and resid 44 through 106 Processing helix chain 'CB' and resid 107 through 140 removed outlier: 3.916A pdb=" N THRCB 140 " --> pdb=" O METCB 136 " (cutoff:3.500A) Processing helix chain 'CB' and resid 145 through 161 removed outlier: 3.722A pdb=" N ALACB 160 " --> pdb=" O METCB 156 " (cutoff:3.500A) Processing helix chain 'CB' and resid 188 through 199 Processing helix chain 'DB' and resid 7 through 47 removed outlier: 3.949A pdb=" N LYSDB 38 " --> pdb=" O GLNDB 34 " (cutoff:3.500A) removed outlier: 3.867A pdb=" N GLUDB 39 " --> pdb=" O LYSDB 35 " (cutoff:3.500A) Processing helix chain 'DB' and resid 49 through 82 Processing helix chain 'DB' and resid 82 through 89 Processing helix chain 'DB' and resid 93 through 110 removed outlier: 4.530A pdb=" N GLUDB 98 " --> pdb=" O SERDB 94 " (cutoff:3.500A) removed outlier: 5.141A pdb=" N SERDB 99 " --> pdb=" O GLYDB 95 " (cutoff:3.500A) Proline residue: DB 108 - end of helix Processing helix chain 'DB' and resid 115 through 128 removed outlier: 4.323A pdb=" N ILEDB 119 " --> pdb=" O ALADB 115 " (cutoff:3.500A) Processing helix chain 'DB' and resid 145 through 152 Processing helix chain 'DB' and resid 158 through 174 Processing helix chain 'EB' and resid 5 through 43 removed outlier: 3.625A pdb=" N LYSEB 30 " --> pdb=" O ASPEB 26 " (cutoff:3.500A) Processing helix chain 'EB' and resid 44 through 106 Processing helix chain 'EB' and resid 107 through 140 removed outlier: 3.916A pdb=" N THREB 140 " --> pdb=" O METEB 136 " (cutoff:3.500A) Processing helix chain 'EB' and resid 145 through 161 removed outlier: 3.722A pdb=" N ALAEB 160 " --> pdb=" O METEB 156 " (cutoff:3.500A) Processing helix chain 'EB' and resid 188 through 199 Processing helix chain 'FB' and resid 7 through 47 removed outlier: 3.948A pdb=" N LYSFB 38 " --> pdb=" O GLNFB 34 " (cutoff:3.500A) removed outlier: 3.865A pdb=" N GLUFB 39 " --> pdb=" O LYSFB 35 " (cutoff:3.500A) Processing helix chain 'FB' and resid 49 through 82 Processing helix chain 'FB' and resid 82 through 89 Processing helix chain 'FB' and resid 93 through 110 removed outlier: 4.530A pdb=" N GLUFB 98 " --> pdb=" O SERFB 94 " (cutoff:3.500A) removed outlier: 5.141A pdb=" N SERFB 99 " --> pdb=" O GLYFB 95 " (cutoff:3.500A) Proline residue: FB 108 - end of helix Processing helix chain 'FB' and resid 115 through 128 removed outlier: 4.323A pdb=" N ILEFB 119 " --> pdb=" O ALAFB 115 " (cutoff:3.500A) Processing helix chain 'FB' and resid 145 through 152 Processing helix chain 'FB' and resid 158 through 174 Processing helix chain 'GB' and resid 5 through 43 removed outlier: 3.624A pdb=" N LYSGB 30 " --> pdb=" O ASPGB 26 " (cutoff:3.500A) Processing helix chain 'GB' and resid 44 through 106 Processing helix chain 'GB' and resid 107 through 140 removed outlier: 3.917A pdb=" N THRGB 140 " --> pdb=" O METGB 136 " (cutoff:3.500A) Processing helix chain 'GB' and resid 145 through 161 removed outlier: 3.722A pdb=" N ALAGB 160 " --> pdb=" O METGB 156 " (cutoff:3.500A) Processing helix chain 'GB' and resid 188 through 199 Processing helix chain 'HB' and resid 7 through 47 removed outlier: 3.947A pdb=" N LYSHB 38 " --> pdb=" O GLNHB 34 " (cutoff:3.500A) removed outlier: 3.867A pdb=" N GLUHB 39 " --> pdb=" O LYSHB 35 " (cutoff:3.500A) Processing helix chain 'HB' and resid 49 through 82 Processing helix chain 'HB' and resid 82 through 89 Processing helix chain 'HB' and resid 93 through 110 removed outlier: 4.531A pdb=" N GLUHB 98 " --> pdb=" O SERHB 94 " (cutoff:3.500A) removed outlier: 5.140A pdb=" N SERHB 99 " --> pdb=" O GLYHB 95 " (cutoff:3.500A) Proline residue: HB 108 - end of helix Processing helix chain 'HB' and resid 115 through 128 removed outlier: 4.324A pdb=" N ILEHB 119 " --> pdb=" O ALAHB 115 " (cutoff:3.500A) Processing helix chain 'HB' and resid 145 through 152 Processing helix chain 'HB' and resid 158 through 174 Processing helix chain 'IB' and resid 5 through 43 removed outlier: 3.625A pdb=" N LYSIB 30 " --> pdb=" O ASPIB 26 " (cutoff:3.500A) Processing helix chain 'IB' and resid 44 through 106 Processing helix chain 'IB' and resid 107 through 140 removed outlier: 3.917A pdb=" N THRIB 140 " --> pdb=" O METIB 136 " (cutoff:3.500A) Processing helix chain 'IB' and resid 145 through 161 removed outlier: 3.723A pdb=" N ALAIB 160 " --> pdb=" O METIB 156 " (cutoff:3.500A) Processing helix chain 'IB' and resid 188 through 199 Processing helix chain 'JB' and resid 7 through 47 removed outlier: 3.948A pdb=" N LYSJB 38 " --> pdb=" O GLNJB 34 " (cutoff:3.500A) removed outlier: 3.866A pdb=" N GLUJB 39 " --> pdb=" O LYSJB 35 " (cutoff:3.500A) Processing helix chain 'JB' and resid 49 through 82 Processing helix chain 'JB' and resid 82 through 89 Processing helix chain 'JB' and resid 93 through 110 removed outlier: 4.530A pdb=" N GLUJB 98 " --> pdb=" O SERJB 94 " (cutoff:3.500A) removed outlier: 5.140A pdb=" N SERJB 99 " --> pdb=" O GLYJB 95 " (cutoff:3.500A) Proline residue: JB 108 - end of helix Processing helix chain 'JB' and resid 115 through 128 removed outlier: 4.323A pdb=" N ILEJB 119 " --> pdb=" O ALAJB 115 " (cutoff:3.500A) Processing helix chain 'JB' and resid 145 through 152 Processing helix chain 'JB' and resid 158 through 174 Processing helix chain 'KB' and resid 5 through 43 removed outlier: 3.624A pdb=" N LYSKB 30 " --> pdb=" O ASPKB 26 " (cutoff:3.500A) Processing helix chain 'KB' and resid 44 through 106 Processing helix chain 'KB' and resid 107 through 140 removed outlier: 3.916A pdb=" N THRKB 140 " --> pdb=" O METKB 136 " (cutoff:3.500A) Processing helix chain 'KB' and resid 145 through 161 removed outlier: 3.721A pdb=" N ALAKB 160 " --> pdb=" O METKB 156 " (cutoff:3.500A) Processing helix chain 'KB' and resid 188 through 199 Processing helix chain 'LB' and resid 7 through 47 removed outlier: 3.948A pdb=" N LYSLB 38 " --> pdb=" O GLNLB 34 " (cutoff:3.500A) removed outlier: 3.866A pdb=" N GLULB 39 " --> pdb=" O LYSLB 35 " (cutoff:3.500A) Processing helix chain 'LB' and resid 49 through 82 Processing helix chain 'LB' and resid 82 through 89 Processing helix chain 'LB' and resid 93 through 110 removed outlier: 4.529A pdb=" N GLULB 98 " --> pdb=" O SERLB 94 " (cutoff:3.500A) removed outlier: 5.140A pdb=" N SERLB 99 " --> pdb=" O GLYLB 95 " (cutoff:3.500A) Proline residue: LB 108 - end of helix Processing helix chain 'LB' and resid 115 through 128 removed outlier: 4.323A pdb=" N ILELB 119 " --> pdb=" O ALALB 115 " (cutoff:3.500A) Processing helix chain 'LB' and resid 145 through 152 Processing helix chain 'LB' and resid 158 through 174 Processing helix chain 'MB' and resid 5 through 43 removed outlier: 3.624A pdb=" N LYSMB 30 " --> pdb=" O ASPMB 26 " (cutoff:3.500A) Processing helix chain 'MB' and resid 44 through 106 Processing helix chain 'MB' and resid 107 through 140 removed outlier: 3.916A pdb=" N THRMB 140 " --> pdb=" O METMB 136 " (cutoff:3.500A) Processing helix chain 'MB' and resid 145 through 161 removed outlier: 3.722A pdb=" N ALAMB 160 " --> pdb=" O METMB 156 " (cutoff:3.500A) Processing helix chain 'MB' and resid 188 through 199 Processing helix chain 'NB' and resid 7 through 47 removed outlier: 3.948A pdb=" N LYSNB 38 " --> pdb=" O GLNNB 34 " (cutoff:3.500A) removed outlier: 3.866A pdb=" N GLUNB 39 " --> pdb=" O LYSNB 35 " (cutoff:3.500A) Processing helix chain 'NB' and resid 49 through 82 Processing helix chain 'NB' and resid 82 through 89 Processing helix chain 'NB' and resid 93 through 110 removed outlier: 4.530A pdb=" N GLUNB 98 " --> pdb=" O SERNB 94 " (cutoff:3.500A) removed outlier: 5.140A pdb=" N SERNB 99 " --> pdb=" O GLYNB 95 " (cutoff:3.500A) Proline residue: NB 108 - end of helix Processing helix chain 'NB' and resid 115 through 128 removed outlier: 4.322A pdb=" N ILENB 119 " --> pdb=" O ALANB 115 " (cutoff:3.500A) Processing helix chain 'NB' and resid 145 through 152 Processing helix chain 'NB' and resid 158 through 174 Processing helix chain 'OB' and resid 5 through 43 removed outlier: 3.624A pdb=" N LYSOB 30 " --> pdb=" O ASPOB 26 " (cutoff:3.500A) Processing helix chain 'OB' and resid 44 through 106 Processing helix chain 'OB' and resid 107 through 140 removed outlier: 3.917A pdb=" N THROB 140 " --> pdb=" O METOB 136 " (cutoff:3.500A) Processing helix chain 'OB' and resid 145 through 161 removed outlier: 3.722A pdb=" N ALAOB 160 " --> pdb=" O METOB 156 " (cutoff:3.500A) Processing helix chain 'OB' and resid 188 through 199 Processing helix chain 'PB' and resid 7 through 47 removed outlier: 3.948A pdb=" N LYSPB 38 " --> pdb=" O GLNPB 34 " (cutoff:3.500A) removed outlier: 3.866A pdb=" N GLUPB 39 " --> pdb=" O LYSPB 35 " (cutoff:3.500A) Processing helix chain 'PB' and resid 49 through 82 Processing helix chain 'PB' and resid 82 through 89 Processing helix chain 'PB' and resid 93 through 110 removed outlier: 4.531A pdb=" N GLUPB 98 " --> pdb=" O SERPB 94 " (cutoff:3.500A) removed outlier: 5.140A pdb=" N SERPB 99 " --> pdb=" O GLYPB 95 " (cutoff:3.500A) Proline residue: PB 108 - end of helix Processing helix chain 'PB' and resid 115 through 128 removed outlier: 4.323A pdb=" N ILEPB 119 " --> pdb=" O ALAPB 115 " (cutoff:3.500A) Processing helix chain 'PB' and resid 145 through 152 Processing helix chain 'PB' and resid 158 through 174 Processing helix chain 'QB' and resid 5 through 43 removed outlier: 3.624A pdb=" N LYSQB 30 " --> pdb=" O ASPQB 26 " (cutoff:3.500A) Processing helix chain 'QB' and resid 44 through 106 Processing helix chain 'QB' and resid 107 through 140 removed outlier: 3.917A pdb=" N THRQB 140 " --> pdb=" O METQB 136 " (cutoff:3.500A) Processing helix chain 'QB' and resid 145 through 161 removed outlier: 3.723A pdb=" N ALAQB 160 " --> pdb=" O METQB 156 " (cutoff:3.500A) Processing helix chain 'QB' and resid 188 through 199 Processing helix chain 'RB' and resid 7 through 47 removed outlier: 3.948A pdb=" N LYSRB 38 " --> pdb=" O GLNRB 34 " (cutoff:3.500A) removed outlier: 3.866A pdb=" N GLURB 39 " --> pdb=" O LYSRB 35 " (cutoff:3.500A) Processing helix chain 'RB' and resid 49 through 82 Processing helix chain 'RB' and resid 82 through 89 Processing helix chain 'RB' and resid 93 through 110 removed outlier: 4.530A pdb=" N GLURB 98 " --> pdb=" O SERRB 94 " (cutoff:3.500A) removed outlier: 5.140A pdb=" N SERRB 99 " --> pdb=" O GLYRB 95 " (cutoff:3.500A) Proline residue: RB 108 - end of helix Processing helix chain 'RB' and resid 115 through 128 removed outlier: 4.323A pdb=" N ILERB 119 " --> pdb=" O ALARB 115 " (cutoff:3.500A) Processing helix chain 'RB' and resid 145 through 152 Processing helix chain 'RB' and resid 158 through 174 Processing helix chain 'SB' and resid 5 through 43 removed outlier: 3.625A pdb=" N LYSSB 30 " --> pdb=" O ASPSB 26 " (cutoff:3.500A) Processing helix chain 'SB' and resid 44 through 106 Processing helix chain 'SB' and resid 107 through 140 removed outlier: 3.916A pdb=" N THRSB 140 " --> pdb=" O METSB 136 " (cutoff:3.500A) Processing helix chain 'SB' and resid 145 through 161 removed outlier: 3.722A pdb=" N ALASB 160 " --> pdb=" O METSB 156 " (cutoff:3.500A) Processing helix chain 'SB' and resid 188 through 199 Processing helix chain 'TB' and resid 7 through 47 removed outlier: 3.948A pdb=" N LYSTB 38 " --> pdb=" O GLNTB 34 " (cutoff:3.500A) removed outlier: 3.866A pdb=" N GLUTB 39 " --> pdb=" O LYSTB 35 " (cutoff:3.500A) Processing helix chain 'TB' and resid 49 through 82 Processing helix chain 'TB' and resid 82 through 89 Processing helix chain 'TB' and resid 93 through 110 removed outlier: 4.530A pdb=" N GLUTB 98 " --> pdb=" O SERTB 94 " (cutoff:3.500A) removed outlier: 5.140A pdb=" N SERTB 99 " --> pdb=" O GLYTB 95 " (cutoff:3.500A) Proline residue: TB 108 - end of helix Processing helix chain 'TB' and resid 115 through 128 removed outlier: 4.323A pdb=" N ILETB 119 " --> pdb=" O ALATB 115 " (cutoff:3.500A) Processing helix chain 'TB' and resid 145 through 152 Processing helix chain 'TB' and resid 158 through 174 Processing helix chain 'UB' and resid 5 through 43 removed outlier: 3.625A pdb=" N LYSUB 30 " --> pdb=" O ASPUB 26 " (cutoff:3.500A) Processing helix chain 'UB' and resid 44 through 106 Processing helix chain 'UB' and resid 107 through 140 removed outlier: 3.917A pdb=" N THRUB 140 " --> pdb=" O METUB 136 " (cutoff:3.500A) Processing helix chain 'UB' and resid 145 through 161 removed outlier: 3.723A pdb=" N ALAUB 160 " --> pdb=" O METUB 156 " (cutoff:3.500A) Processing helix chain 'UB' and resid 188 through 199 8856 hydrogen bonds defined for protein. 26568 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: 37.78 Time building geometry restraints manager: 31.88 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.22 - 1.34: 31939 1.34 - 1.46: 8722 1.46 - 1.57: 56287 1.57 - 1.69: 0 1.69 - 1.81: 1188 Bond restraints: 98136 Sorted by residual: bond pdb=" CB GLN R 61 " pdb=" CG GLN R 61 " ideal model delta sigma weight residual 1.520 1.476 0.044 3.00e-02 1.11e+03 2.15e+00 bond pdb=" CB GLN L 61 " pdb=" CG GLN L 61 " ideal model delta sigma weight residual 1.520 1.476 0.044 3.00e-02 1.11e+03 2.15e+00 bond pdb=" CG LEU D 125 " pdb=" CD2 LEU D 125 " ideal model delta sigma weight residual 1.521 1.473 0.048 3.30e-02 9.18e+02 2.13e+00 bond pdb=" CB GLNAB 61 " pdb=" CG GLNAB 61 " ideal model delta sigma weight residual 1.520 1.476 0.044 3.00e-02 1.11e+03 2.13e+00 bond pdb=" CB GLNOB 61 " pdb=" CG GLNOB 61 " ideal model delta sigma weight residual 1.520 1.476 0.044 3.00e-02 1.11e+03 2.13e+00 ... (remaining 98131 not shown) Histogram of bond angle deviations from ideal: 99.50 - 106.39: 1692 106.39 - 113.28: 55770 113.28 - 120.17: 37525 120.17 - 127.06: 36089 127.06 - 133.95: 432 Bond angle restraints: 131508 Sorted by residual: angle pdb=" CG1 VALFB 114 " pdb=" CB VALFB 114 " pdb=" CG2 VALFB 114 " ideal model delta sigma weight residual 110.80 104.43 6.37 2.20e+00 2.07e-01 8.38e+00 angle pdb=" CG1 VAL S 114 " pdb=" CB VAL S 114 " pdb=" CG2 VAL S 114 " ideal model delta sigma weight residual 110.80 104.45 6.35 2.20e+00 2.07e-01 8.34e+00 angle pdb=" CG1 VALLA 114 " pdb=" CB VALLA 114 " pdb=" CG2 VALLA 114 " ideal model delta sigma weight residual 110.80 104.46 6.34 2.20e+00 2.07e-01 8.31e+00 angle pdb=" CG1 VAL Z 114 " pdb=" CB VAL Z 114 " pdb=" CG2 VAL Z 114 " ideal model delta sigma weight residual 110.80 104.46 6.34 2.20e+00 2.07e-01 8.30e+00 angle pdb=" CG1 VALRB 114 " pdb=" CB VALRB 114 " pdb=" CG2 VALRB 114 " ideal model delta sigma weight residual 110.80 104.46 6.34 2.20e+00 2.07e-01 8.29e+00 ... (remaining 131503 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 14.02: 58068 14.02 - 28.04: 2938 28.04 - 42.06: 1130 42.06 - 56.09: 216 56.09 - 70.11: 72 Dihedral angle restraints: 62424 sinusoidal: 26100 harmonic: 36324 Sorted by residual: dihedral pdb=" N TYRNB 165 " pdb=" CA TYRNB 165 " pdb=" CB TYRNB 165 " pdb=" CG TYRNB 165 " ideal model delta sinusoidal sigma weight residual -180.00 -124.00 -56.00 3 1.50e+01 4.44e-03 9.38e+00 dihedral pdb=" N TYRFA 165 " pdb=" CA TYRFA 165 " pdb=" CB TYRFA 165 " pdb=" CG TYRFA 165 " ideal model delta sinusoidal sigma weight residual -180.00 -124.00 -56.00 3 1.50e+01 4.44e-03 9.38e+00 dihedral pdb=" N TYR I 165 " pdb=" CA TYR I 165 " pdb=" CB TYR I 165 " pdb=" CG TYR I 165 " ideal model delta sinusoidal sigma weight residual 180.00 -124.01 -55.99 3 1.50e+01 4.44e-03 9.38e+00 ... (remaining 62421 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.038: 8898 0.038 - 0.076: 4844 0.076 - 0.114: 1202 0.114 - 0.152: 356 0.152 - 0.190: 72 Chirality restraints: 15372 Sorted by residual: chirality pdb=" CB THRMA 141 " pdb=" CA THRMA 141 " pdb=" OG1 THRMA 141 " pdb=" CG2 THRMA 141 " both_signs ideal model delta sigma weight residual False 2.55 2.36 0.19 2.00e-01 2.50e+01 9.03e-01 chirality pdb=" CB THR J 141 " pdb=" CA THR J 141 " pdb=" OG1 THR J 141 " pdb=" CG2 THR J 141 " both_signs ideal model delta sigma weight residual False 2.55 2.36 0.19 2.00e-01 2.50e+01 8.91e-01 chirality pdb=" CB THR R 141 " pdb=" CA THR R 141 " pdb=" OG1 THR R 141 " pdb=" CG2 THR R 141 " both_signs ideal model delta sigma weight residual False 2.55 2.36 0.19 2.00e-01 2.50e+01 8.88e-01 ... (remaining 15369 not shown) Planarity restraints: 16776 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CB PHEGB 65 " -0.013 2.00e-02 2.50e+03 1.54e-02 4.14e+00 pdb=" CG PHEGB 65 " 0.035 2.00e-02 2.50e+03 pdb=" CD1 PHEGB 65 " -0.013 2.00e-02 2.50e+03 pdb=" CD2 PHEGB 65 " -0.006 2.00e-02 2.50e+03 pdb=" CE1 PHEGB 65 " 0.000 2.00e-02 2.50e+03 pdb=" CE2 PHEGB 65 " -0.006 2.00e-02 2.50e+03 pdb=" CZ PHEGB 65 " 0.002 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB PHEIA 65 " -0.013 2.00e-02 2.50e+03 1.53e-02 4.12e+00 pdb=" CG PHEIA 65 " 0.035 2.00e-02 2.50e+03 pdb=" CD1 PHEIA 65 " -0.012 2.00e-02 2.50e+03 pdb=" CD2 PHEIA 65 " -0.006 2.00e-02 2.50e+03 pdb=" CE1 PHEIA 65 " -0.000 2.00e-02 2.50e+03 pdb=" CE2 PHEIA 65 " -0.007 2.00e-02 2.50e+03 pdb=" CZ PHEIA 65 " 0.002 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB PHEUB 65 " 0.013 2.00e-02 2.50e+03 1.53e-02 4.10e+00 pdb=" CG PHEUB 65 " -0.035 2.00e-02 2.50e+03 pdb=" CD1 PHEUB 65 " 0.012 2.00e-02 2.50e+03 pdb=" CD2 PHEUB 65 " 0.006 2.00e-02 2.50e+03 pdb=" CE1 PHEUB 65 " -0.000 2.00e-02 2.50e+03 pdb=" CE2 PHEUB 65 " 0.006 2.00e-02 2.50e+03 pdb=" CZ PHEUB 65 " -0.002 2.00e-02 2.50e+03 ... (remaining 16773 not shown) Histogram of nonbonded interaction distances: 2.20 - 2.74: 7050 2.74 - 3.28: 97328 3.28 - 3.82: 166389 3.82 - 4.36: 190653 4.36 - 4.90: 335125 Nonbonded interactions: 796545 Sorted by model distance: nonbonded pdb=" OH TYRPA 165 " pdb=" NH1 ARGQA 196 " model vdw 2.201 2.520 nonbonded pdb=" OH TYR S 165 " pdb=" NH1 ARG T 196 " model vdw 2.201 2.520 nonbonded pdb=" OH TYR Q 165 " pdb=" NH1 ARG R 196 " model vdw 2.201 2.520 nonbonded pdb=" OH TYRTB 165 " pdb=" NH1 ARGUB 196 " model vdw 2.201 2.520 nonbonded pdb=" OH TYRDB 165 " pdb=" NH1 ARGEB 196 " model vdw 2.201 2.520 ... (remaining 796540 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Found NCS groups: ncs_group { reference = chain 'A' selection = chain 'BA' selection = chain 'BB' selection = chain 'C' selection = chain 'DA' selection = chain 'DB' selection = chain 'E' selection = chain 'FA' selection = chain 'FB' selection = chain 'G' selection = chain 'HA' selection = chain 'HB' selection = chain 'I' selection = chain 'JA' selection = chain 'JB' selection = chain 'K' selection = chain 'LA' selection = chain 'LB' selection = chain 'M' selection = chain 'NA' selection = chain 'NB' selection = chain 'O' selection = chain 'PA' selection = chain 'PB' selection = chain 'Q' selection = chain 'RA' selection = chain 'RB' selection = chain 'S' selection = chain 'TA' selection = chain 'TB' selection = chain 'V' selection = chain 'VA' selection = chain 'X' selection = chain 'XA' selection = chain 'Z' selection = chain 'ZA' } ncs_group { reference = chain 'AA' selection = chain 'AB' selection = chain 'B' selection = chain 'CA' selection = chain 'CB' selection = chain 'D' selection = chain 'EA' selection = chain 'EB' selection = chain 'F' selection = chain 'GA' selection = chain 'GB' selection = chain 'H' selection = chain 'IA' selection = chain 'IB' selection = chain 'J' selection = chain 'KA' selection = chain 'KB' selection = chain 'L' selection = chain 'MA' selection = chain 'MB' selection = chain 'N' selection = chain 'OA' selection = chain 'OB' selection = chain 'P' selection = chain 'QA' selection = chain 'QB' selection = chain 'R' selection = chain 'SA' selection = chain 'SB' selection = chain 'T' selection = chain 'UA' selection = chain 'UB' selection = chain 'W' selection = chain 'WA' selection = chain 'Y' selection = chain 'YA' } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as 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: 4.640 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.100 Extract box with map and model: 16.810 Check model and map are aligned: 1.080 Set scattering table: 0.700 Process input model: 191.820 Find NCS groups from input model: 5.640 Set up NCS constraints: 1.580 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:11.650 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 234.040 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8040 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 : 0.006 0.048 98136 Z= 0.378 Angle : 0.889 9.869 131508 Z= 0.472 Chirality : 0.049 0.190 15372 Planarity : 0.006 0.047 16776 Dihedral : 10.624 70.107 38520 Min Nonbonded Distance : 2.201 Molprobity Statistics. All-atom Clashscore : 2.53 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.90 % Favored : 99.10 % Rotamer: Outliers : 0.34 % Allowed : 5.86 % Favored : 93.79 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.52 (0.06), residues: 11988 helix: -0.77 (0.04), residues: 10764 sheet: None (None), residues: 0 loop : -1.41 (0.15), residues: 1224 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.023 0.005 TRPJA 105 HIS 0.012 0.003 HISSB 51 PHE 0.035 0.003 PHEGB 65 TYR 0.025 0.003 TYRLB 43 ARG 0.008 0.001 ARGTB 16 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 23976 Ramachandran restraints generated. 11988 Oldfield, 0 Emsley, 11988 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 23976 Ramachandran restraints generated. 11988 Oldfield, 0 Emsley, 11988 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 4346 residues out of total 10584 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 36 poor density : 4310 time to evaluate : 8.581 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: S 16 ARG cc_start: 0.7904 (mtt90) cc_final: 0.7691 (mtt90) REVERT: S 31 GLU cc_start: 0.7707 (tp30) cc_final: 0.7471 (tp30) REVERT: S 67 GLU cc_start: 0.7811 (mt-10) cc_final: 0.7556 (mt-10) REVERT: S 165 TYR cc_start: 0.8946 (OUTLIER) cc_final: 0.8175 (t80) REVERT: T 115 MET cc_start: 0.8439 (mmt) cc_final: 0.8178 (mmt) REVERT: A 43 TYR cc_start: 0.8526 (m-80) cc_final: 0.8295 (m-80) REVERT: B 71 ARG cc_start: 0.8523 (mmt-90) cc_final: 0.8318 (mmt90) REVERT: G 165 TYR cc_start: 0.8899 (OUTLIER) cc_final: 0.8383 (t80) REVERT: H 119 GLU cc_start: 0.7726 (tt0) cc_final: 0.7222 (tt0) REVERT: J 114 LEU cc_start: 0.8975 (tm) cc_final: 0.8773 (tp) REVERT: K 31 GLU cc_start: 0.7806 (tp30) cc_final: 0.7535 (tp30) REVERT: K 67 GLU cc_start: 0.7697 (mt-10) cc_final: 0.7480 (mt-10) REVERT: M 165 TYR cc_start: 0.8986 (OUTLIER) cc_final: 0.8138 (t80) REVERT: O 70 GLU cc_start: 0.7474 (pp20) cc_final: 0.7121 (tm-30) REVERT: P 9 PHE cc_start: 0.8578 (t80) cc_final: 0.8365 (t80) REVERT: P 133 GLU cc_start: 0.7944 (mt-10) cc_final: 0.7737 (mt-10) REVERT: P 137 SER cc_start: 0.9014 (m) cc_final: 0.8756 (m) REVERT: V 165 TYR cc_start: 0.8827 (OUTLIER) cc_final: 0.8471 (m-80) REVERT: W 38 LYS cc_start: 0.7978 (mttp) cc_final: 0.7769 (mttp) REVERT: W 119 GLU cc_start: 0.7742 (tt0) cc_final: 0.7469 (tt0) REVERT: X 75 TYR cc_start: 0.8521 (m-10) cc_final: 0.8320 (m-10) REVERT: Y 38 LYS cc_start: 0.8345 (mttp) cc_final: 0.8092 (mttm) REVERT: Z 16 ARG cc_start: 0.7939 (mtt90) cc_final: 0.7677 (mtt90) REVERT: Z 31 GLU cc_start: 0.7808 (tp30) cc_final: 0.7583 (tp30) REVERT: Z 70 GLU cc_start: 0.7347 (pp20) cc_final: 0.7076 (tm-30) REVERT: Z 165 TYR cc_start: 0.8942 (OUTLIER) cc_final: 0.8644 (m-80) REVERT: AA 151 MET cc_start: 0.6981 (mpm) cc_final: 0.6634 (mpm) REVERT: BA 75 TYR cc_start: 0.8576 (m-10) cc_final: 0.8342 (m-10) REVERT: CA 53 GLU cc_start: 0.7320 (pt0) cc_final: 0.7090 (pt0) REVERT: CA 151 MET cc_start: 0.7377 (mpm) cc_final: 0.7176 (mpm) REVERT: DA 132 TYR cc_start: 0.6255 (m-80) cc_final: 0.4948 (t80) REVERT: EA 119 GLU cc_start: 0.7790 (tt0) cc_final: 0.7421 (tt0) REVERT: EA 151 MET cc_start: 0.6964 (mpm) cc_final: 0.6715 (mpm) REVERT: GA 119 GLU cc_start: 0.7708 (tt0) cc_final: 0.7060 (tt0) REVERT: HA 165 TYR cc_start: 0.8955 (OUTLIER) cc_final: 0.8490 (t80) REVERT: JA 16 ARG cc_start: 0.7972 (mtt90) cc_final: 0.7721 (mtt90) REVERT: JA 165 TYR cc_start: 0.8891 (OUTLIER) cc_final: 0.8379 (t80) REVERT: LA 70 GLU cc_start: 0.7228 (pp20) cc_final: 0.7017 (tm-30) REVERT: MA 114 LEU cc_start: 0.8998 (tm) cc_final: 0.8770 (tp) REVERT: MA 119 GLU cc_start: 0.7753 (tt0) cc_final: 0.7339 (tt0) REVERT: MA 133 GLU cc_start: 0.7998 (mt-10) cc_final: 0.7742 (mt-10) REVERT: MA 151 MET cc_start: 0.7059 (mpm) cc_final: 0.6771 (mpm) REVERT: NA 31 GLU cc_start: 0.7721 (tp30) cc_final: 0.7494 (tp30) REVERT: NA 165 TYR cc_start: 0.8844 (OUTLIER) cc_final: 0.8537 (t80) REVERT: OA 99 MET cc_start: 0.8154 (mtp) cc_final: 0.7898 (mtp) REVERT: OA 119 GLU cc_start: 0.7651 (tt0) cc_final: 0.7155 (tt0) REVERT: OA 151 MET cc_start: 0.6940 (mpm) cc_final: 0.6717 (mpm) REVERT: QA 119 GLU cc_start: 0.7756 (tt0) cc_final: 0.7521 (tt0) REVERT: QA 151 MET cc_start: 0.7068 (mpm) cc_final: 0.6824 (mpm) REVERT: RA 31 GLU cc_start: 0.7795 (tp30) cc_final: 0.7579 (tp30) REVERT: RA 75 TYR cc_start: 0.8581 (m-10) cc_final: 0.8368 (m-10) REVERT: SA 114 LEU cc_start: 0.8992 (tm) cc_final: 0.8782 (tp) REVERT: SA 119 GLU cc_start: 0.7716 (tt0) cc_final: 0.7438 (tt0) REVERT: SA 133 GLU cc_start: 0.7986 (mt-10) cc_final: 0.7780 (mt-10) REVERT: SA 137 SER cc_start: 0.9145 (m) cc_final: 0.8908 (m) REVERT: TA 67 GLU cc_start: 0.7723 (mt-10) cc_final: 0.7516 (mt-10) REVERT: UA 53 GLU cc_start: 0.7358 (pt0) cc_final: 0.7148 (pt0) REVERT: UA 114 LEU cc_start: 0.8944 (tm) cc_final: 0.8704 (tp) REVERT: UA 119 GLU cc_start: 0.7753 (tt0) cc_final: 0.7474 (tt0) REVERT: VA 31 GLU cc_start: 0.7700 (tp30) cc_final: 0.7419 (tp30) REVERT: VA 165 TYR cc_start: 0.8914 (OUTLIER) cc_final: 0.8556 (t80) REVERT: WA 119 GLU cc_start: 0.7746 (tt0) cc_final: 0.7211 (tt0) REVERT: XA 127 LYS cc_start: 0.8731 (tptp) cc_final: 0.8517 (tptt) REVERT: YA 119 GLU cc_start: 0.7687 (tt0) cc_final: 0.7477 (tt0) REVERT: ZA 75 TYR cc_start: 0.8521 (m-10) cc_final: 0.8234 (m-10) REVERT: AB 53 GLU cc_start: 0.7430 (pt0) cc_final: 0.7171 (pt0) REVERT: BB 70 GLU cc_start: 0.7327 (pp20) cc_final: 0.7096 (tm-30) REVERT: BB 132 TYR cc_start: 0.6395 (m-80) cc_final: 0.5104 (t80) REVERT: BB 163 GLU cc_start: 0.8227 (mm-30) cc_final: 0.7999 (mm-30) REVERT: BB 165 TYR cc_start: 0.8931 (OUTLIER) cc_final: 0.8419 (t80) REVERT: CB 119 GLU cc_start: 0.7731 (tt0) cc_final: 0.7497 (tt0) REVERT: CB 133 GLU cc_start: 0.7983 (mt-10) cc_final: 0.7747 (mt-10) REVERT: DB 165 TYR cc_start: 0.8777 (OUTLIER) cc_final: 0.8266 (t80) REVERT: EB 119 GLU cc_start: 0.7587 (tt0) cc_final: 0.7336 (tt0) REVERT: FB 75 TYR cc_start: 0.8508 (m-10) cc_final: 0.8281 (m-10) REVERT: FB 86 ILE cc_start: 0.8796 (mt) cc_final: 0.8542 (mt) REVERT: HB 54 ILE cc_start: 0.8682 (mm) cc_final: 0.8480 (mm) REVERT: HB 67 GLU cc_start: 0.7732 (mt-10) cc_final: 0.7495 (mt-10) REVERT: HB 165 TYR cc_start: 0.8929 (OUTLIER) cc_final: 0.8569 (t80) REVERT: IB 119 GLU cc_start: 0.7711 (tt0) cc_final: 0.7492 (tt0) REVERT: JB 67 GLU cc_start: 0.7773 (mt-10) cc_final: 0.7527 (mt-10) REVERT: JB 75 TYR cc_start: 0.8523 (m-10) cc_final: 0.8305 (m-10) REVERT: JB 165 TYR cc_start: 0.8911 (OUTLIER) cc_final: 0.8418 (t80) REVERT: KB 151 MET cc_start: 0.6893 (mpm) cc_final: 0.6549 (mpm) REVERT: LB 7 LYS cc_start: 0.8056 (mtmm) cc_final: 0.7845 (mttt) REVERT: LB 165 TYR cc_start: 0.8867 (OUTLIER) cc_final: 0.7923 (t80) REVERT: NB 75 TYR cc_start: 0.8577 (m-10) cc_final: 0.8342 (m-10) REVERT: NB 165 TYR cc_start: 0.8906 (OUTLIER) cc_final: 0.8394 (t80) REVERT: OB 119 GLU cc_start: 0.7718 (tt0) cc_final: 0.7340 (tt0) REVERT: PB 31 GLU cc_start: 0.7728 (tp30) cc_final: 0.7461 (tp30) REVERT: QB 151 MET cc_start: 0.6928 (mpm) cc_final: 0.6691 (mpm) REVERT: RB 16 ARG cc_start: 0.7929 (mtt90) cc_final: 0.7677 (mtt90) REVERT: RB 31 GLU cc_start: 0.7796 (tp30) cc_final: 0.7560 (tp30) REVERT: RB 70 GLU cc_start: 0.7255 (pp20) cc_final: 0.7035 (tm-30) REVERT: RB 132 TYR cc_start: 0.6392 (m-80) cc_final: 0.4902 (t80) REVERT: RB 165 TYR cc_start: 0.8922 (OUTLIER) cc_final: 0.8315 (t80) REVERT: SB 119 GLU cc_start: 0.7734 (tt0) cc_final: 0.7292 (tt0) REVERT: SB 138 SER cc_start: 0.9205 (p) cc_final: 0.8984 (p) REVERT: TB 16 ARG cc_start: 0.7923 (mtt90) cc_final: 0.7663 (mtt180) REVERT: UB 53 GLU cc_start: 0.7338 (pt0) cc_final: 0.7129 (pt0) REVERT: UB 119 GLU cc_start: 0.7737 (tt0) cc_final: 0.7491 (tt0) REVERT: UB 151 MET cc_start: 0.7152 (mpm) cc_final: 0.6851 (mpm) outliers start: 36 outliers final: 20 residues processed: 4331 average time/residue: 1.9670 time to fit residues: 11144.1941 Evaluate side-chains 2642 residues out of total 10584 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 36 poor density : 2606 time to evaluate : 8.669 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain S residue 165 TYR Chi-restraints excluded: chain A residue 165 TYR Chi-restraints excluded: chain C residue 165 TYR Chi-restraints excluded: chain E residue 165 TYR Chi-restraints excluded: chain G residue 160 ILE Chi-restraints excluded: chain G residue 165 TYR Chi-restraints excluded: chain I residue 165 TYR Chi-restraints excluded: chain K residue 165 TYR Chi-restraints excluded: chain M residue 165 TYR Chi-restraints excluded: chain O residue 165 TYR Chi-restraints excluded: chain Q residue 165 TYR Chi-restraints excluded: chain V residue 165 TYR Chi-restraints excluded: chain Z residue 165 TYR Chi-restraints excluded: chain BA residue 165 TYR Chi-restraints excluded: chain DA residue 165 TYR Chi-restraints excluded: chain FA residue 165 TYR Chi-restraints excluded: chain HA residue 165 TYR Chi-restraints excluded: chain JA residue 165 TYR Chi-restraints excluded: chain LA residue 165 TYR Chi-restraints excluded: chain NA residue 165 TYR Chi-restraints excluded: chain PA residue 165 TYR Chi-restraints excluded: chain RA residue 165 TYR Chi-restraints excluded: chain TA residue 165 TYR Chi-restraints excluded: chain VA residue 165 TYR Chi-restraints excluded: chain XA residue 165 TYR Chi-restraints excluded: chain ZA residue 165 TYR Chi-restraints excluded: chain BB residue 165 TYR Chi-restraints excluded: chain DB residue 165 TYR Chi-restraints excluded: chain FB residue 165 TYR Chi-restraints excluded: chain HB residue 165 TYR Chi-restraints excluded: chain JB residue 165 TYR Chi-restraints excluded: chain LB residue 165 TYR Chi-restraints excluded: chain NB residue 165 TYR Chi-restraints excluded: chain PB residue 165 TYR Chi-restraints excluded: chain RB residue 165 TYR Chi-restraints excluded: chain TB residue 165 TYR Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1188 random chunks: chunk 1003 optimal weight: 9.9990 chunk 900 optimal weight: 1.9990 chunk 499 optimal weight: 6.9990 chunk 307 optimal weight: 7.9990 chunk 607 optimal weight: 6.9990 chunk 481 optimal weight: 9.9990 chunk 931 optimal weight: 0.9990 chunk 360 optimal weight: 3.9990 chunk 566 optimal weight: 5.9990 chunk 693 optimal weight: 9.9990 chunk 1078 optimal weight: 0.9990 overall best weight: 2.7990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: S 34 GLN T 61 GLN T 120 HIS T 146 GLN T 148 GLN T 154 GLN B 130 GLN C 20 ASN C 34 GLN D 61 GLN D 121 GLN D 146 GLN D 148 GLN ** E 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 120 HIS G 34 GLN H 120 HIS H 146 GLN H 154 GLN J 61 GLN J 130 GLN ** J 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 130 GLN R 41 GLN R 121 GLN R 131 GLN V 14 ASN V 20 ASN V 34 GLN W 131 GLN W 147 ASN Y 131 GLN Z 34 GLN AA 120 HIS AA 121 GLN AA 148 GLN BA 20 ASN CA 61 GLN CA 120 HIS CA 146 GLN CA 148 GLN DA 34 GLN EA 120 HIS EA 146 GLN FA 34 GLN ** GA 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** IA 61 GLN IA 120 HIS IA 146 GLN IA 148 GLN JA 34 GLN KA 61 GLN KA 146 GLN KA 148 GLN LA 34 GLN MA 61 GLN MA 130 GLN MA 148 GLN NA 150 HIS ** NA 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** OA 120 HIS OA 130 GLN OA 131 GLN ** OA 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** OA 154 GLN QA 41 GLN QA 120 HIS RA 34 GLN SA 130 GLN SA 146 GLN SA 148 GLN ** TA 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** UA 146 GLN UA 148 GLN WA 130 GLN YA 61 GLN YA 120 HIS ZA 20 ASN AB 130 GLN AB 147 ASN BB 34 GLN CB 61 GLN CB 130 GLN CB 146 GLN DB 14 ASN DB 20 ASN DB 34 GLN EB 121 GLN FB 34 GLN GB 128 GLN GB 131 GLN HB 34 GLN ** HB 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** IB 120 HIS IB 121 GLN IB 130 GLN IB 148 GLN JB 34 GLN ** KB 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** MB 120 HIS ** MB 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** NB 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** OB 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** PB 34 GLN QB 130 GLN QB 154 GLN SB 61 GLN SB 120 HIS SB 121 GLN SB 146 GLN UB 121 GLN UB 146 GLN UB 148 GLN Total number of N/Q/H flips: 102 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8149 moved from start: 0.2387 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.048 98136 Z= 0.228 Angle : 0.534 6.684 131508 Z= 0.281 Chirality : 0.036 0.139 15372 Planarity : 0.005 0.059 16776 Dihedral : 4.733 59.926 13284 Min Nonbonded Distance : 2.184 Molprobity Statistics. All-atom Clashscore : 8.42 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.57 % Favored : 99.43 % Rotamer: Outliers : 6.13 % Allowed : 20.26 % Favored : 73.61 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.82 (0.07), residues: 11988 helix: 1.50 (0.04), residues: 10800 sheet: None (None), residues: 0 loop : -1.20 (0.15), residues: 1188 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.020 0.004 TRPBB 105 HIS 0.005 0.001 HIS P 51 PHE 0.017 0.002 PHECB 9 TYR 0.020 0.002 TYRDB 128 ARG 0.007 0.001 ARG Z 82 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 23976 Ramachandran restraints generated. 11988 Oldfield, 0 Emsley, 11988 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 23976 Ramachandran restraints generated. 11988 Oldfield, 0 Emsley, 11988 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3347 residues out of total 10584 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 640 poor density : 2707 time to evaluate : 8.886 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: S 31 GLU cc_start: 0.7749 (tp30) cc_final: 0.7459 (tp30) REVERT: S 165 TYR cc_start: 0.8999 (OUTLIER) cc_final: 0.8098 (t80) REVERT: B 155 GLU cc_start: 0.7786 (OUTLIER) cc_final: 0.7518 (tm-30) REVERT: C 31 GLU cc_start: 0.7807 (tp30) cc_final: 0.7557 (tp30) REVERT: C 65 LEU cc_start: 0.8911 (OUTLIER) cc_final: 0.8642 (tp) REVERT: C 70 GLU cc_start: 0.7218 (pp20) cc_final: 0.7018 (tm-30) REVERT: D 8 LEU cc_start: 0.9056 (OUTLIER) cc_final: 0.8848 (tp) REVERT: D 73 ASP cc_start: 0.7301 (OUTLIER) cc_final: 0.7069 (m-30) REVERT: E 73 GLU cc_start: 0.8096 (tt0) cc_final: 0.7896 (tt0) REVERT: F 8 LEU cc_start: 0.8941 (OUTLIER) cc_final: 0.8726 (tp) REVERT: F 38 LYS cc_start: 0.8303 (mttp) cc_final: 0.8011 (mttm) REVERT: F 155 GLU cc_start: 0.7888 (OUTLIER) cc_final: 0.7366 (mm-30) REVERT: H 151 MET cc_start: 0.7478 (OUTLIER) cc_final: 0.7157 (mpp) REVERT: J 8 LEU cc_start: 0.8979 (OUTLIER) cc_final: 0.8773 (tp) REVERT: J 155 GLU cc_start: 0.7624 (OUTLIER) cc_final: 0.7377 (mm-30) REVERT: K 67 GLU cc_start: 0.7697 (mt-10) cc_final: 0.7405 (mt-10) REVERT: K 74 LEU cc_start: 0.8869 (tm) cc_final: 0.8589 (tp) REVERT: L 28 GLU cc_start: 0.6906 (OUTLIER) cc_final: 0.6503 (mt-10) REVERT: L 35 LYS cc_start: 0.8614 (mttt) cc_final: 0.8376 (mttp) REVERT: L 73 ASP cc_start: 0.7240 (OUTLIER) cc_final: 0.7008 (m-30) REVERT: L 151 MET cc_start: 0.7391 (OUTLIER) cc_final: 0.6963 (mpp) REVERT: N 35 LYS cc_start: 0.8611 (mttt) cc_final: 0.8355 (mttp) REVERT: N 155 GLU cc_start: 0.7701 (OUTLIER) cc_final: 0.7389 (mm-30) REVERT: P 73 ASP cc_start: 0.7332 (OUTLIER) cc_final: 0.7068 (m-30) REVERT: Q 69 MET cc_start: 0.8210 (mtm) cc_final: 0.7975 (mtm) REVERT: R 8 LEU cc_start: 0.8992 (OUTLIER) cc_final: 0.8773 (tp) REVERT: R 78 ARG cc_start: 0.7955 (OUTLIER) cc_final: 0.7635 (ttt-90) REVERT: R 155 GLU cc_start: 0.7849 (OUTLIER) cc_final: 0.7566 (tm-30) REVERT: V 70 GLU cc_start: 0.7324 (pp20) cc_final: 0.7090 (tm-30) REVERT: V 165 TYR cc_start: 0.8843 (OUTLIER) cc_final: 0.8365 (m-80) REVERT: W 8 LEU cc_start: 0.9026 (OUTLIER) cc_final: 0.8771 (tp) REVERT: W 73 ASP cc_start: 0.7293 (OUTLIER) cc_final: 0.7039 (m-30) REVERT: W 104 LYS cc_start: 0.8100 (OUTLIER) cc_final: 0.7741 (ttpt) REVERT: W 162 LEU cc_start: 0.8379 (OUTLIER) cc_final: 0.8103 (tp) REVERT: X 118 LYS cc_start: 0.7949 (OUTLIER) cc_final: 0.7675 (mtmm) REVERT: Y 8 LEU cc_start: 0.9021 (OUTLIER) cc_final: 0.8780 (tp) REVERT: Y 35 LYS cc_start: 0.8622 (mttt) cc_final: 0.8354 (mttm) REVERT: Y 73 ASP cc_start: 0.7315 (OUTLIER) cc_final: 0.7099 (m-30) REVERT: Y 119 GLU cc_start: 0.7624 (tt0) cc_final: 0.7365 (tt0) REVERT: Y 155 GLU cc_start: 0.7758 (OUTLIER) cc_final: 0.7458 (tm-30) REVERT: Z 31 GLU cc_start: 0.7789 (tp30) cc_final: 0.7492 (tp30) REVERT: AA 8 LEU cc_start: 0.9002 (OUTLIER) cc_final: 0.8795 (tp) REVERT: AA 68 MET cc_start: 0.7695 (mtt) cc_final: 0.7424 (mtt) REVERT: AA 73 ASP cc_start: 0.7219 (OUTLIER) cc_final: 0.7006 (m-30) REVERT: BA 31 GLU cc_start: 0.7950 (tp30) cc_final: 0.7640 (tp30) REVERT: CA 8 LEU cc_start: 0.9012 (OUTLIER) cc_final: 0.8809 (tp) REVERT: CA 73 ASP cc_start: 0.7220 (OUTLIER) cc_final: 0.6986 (m-30) REVERT: EA 8 LEU cc_start: 0.8932 (OUTLIER) cc_final: 0.8724 (tp) REVERT: EA 35 LYS cc_start: 0.8579 (mttt) cc_final: 0.8351 (mttm) REVERT: EA 73 ASP cc_start: 0.7217 (OUTLIER) cc_final: 0.7008 (m-30) REVERT: EA 78 ARG cc_start: 0.8074 (OUTLIER) cc_final: 0.7865 (mtp180) REVERT: FA 65 LEU cc_start: 0.8933 (OUTLIER) cc_final: 0.8726 (tp) REVERT: GA 8 LEU cc_start: 0.8977 (OUTLIER) cc_final: 0.8713 (tp) REVERT: GA 155 GLU cc_start: 0.7770 (OUTLIER) cc_final: 0.7519 (tm-30) REVERT: HA 70 GLU cc_start: 0.7350 (pp20) cc_final: 0.7091 (tm-30) REVERT: JA 150 HIS cc_start: 0.8372 (t-90) cc_final: 0.8059 (t-90) REVERT: KA 73 ASP cc_start: 0.7254 (OUTLIER) cc_final: 0.7017 (m-30) REVERT: KA 151 MET cc_start: 0.7379 (OUTLIER) cc_final: 0.6662 (mpt) REVERT: KA 155 GLU cc_start: 0.7738 (OUTLIER) cc_final: 0.7387 (mm-30) REVERT: LA 31 GLU cc_start: 0.7932 (tp30) cc_final: 0.7610 (tp30) REVERT: MA 8 LEU cc_start: 0.8945 (OUTLIER) cc_final: 0.8736 (tp) REVERT: MA 35 LYS cc_start: 0.8590 (mttt) cc_final: 0.8367 (mttm) REVERT: MA 99 MET cc_start: 0.8224 (mtm) cc_final: 0.8018 (mtp) REVERT: MA 151 MET cc_start: 0.7283 (mpm) cc_final: 0.6960 (mpm) REVERT: NA 31 GLU cc_start: 0.7777 (tp30) cc_final: 0.7500 (tp30) REVERT: NA 65 LEU cc_start: 0.9029 (OUTLIER) cc_final: 0.8788 (tp) REVERT: OA 8 LEU cc_start: 0.9030 (OUTLIER) cc_final: 0.8710 (tp) REVERT: OA 154 GLN cc_start: 0.7280 (OUTLIER) cc_final: 0.7066 (pp30) REVERT: OA 155 GLU cc_start: 0.7878 (OUTLIER) cc_final: 0.7535 (tm-30) REVERT: PA 75 TYR cc_start: 0.8383 (m-10) cc_final: 0.8124 (m-10) REVERT: QA 8 LEU cc_start: 0.8927 (OUTLIER) cc_final: 0.8715 (tp) REVERT: QA 35 LYS cc_start: 0.8560 (mttt) cc_final: 0.8327 (mttp) REVERT: SA 106 MET cc_start: 0.7940 (OUTLIER) cc_final: 0.7739 (mmt) REVERT: SA 151 MET cc_start: 0.7496 (OUTLIER) cc_final: 0.6772 (mpt) REVERT: TA 39 GLU cc_start: 0.7724 (OUTLIER) cc_final: 0.7452 (pt0) REVERT: TA 65 LEU cc_start: 0.8936 (OUTLIER) cc_final: 0.8712 (tm) REVERT: UA 73 ASP cc_start: 0.7288 (OUTLIER) cc_final: 0.7080 (m-30) REVERT: UA 155 GLU cc_start: 0.7539 (OUTLIER) cc_final: 0.7169 (mm-30) REVERT: VA 31 GLU cc_start: 0.7807 (tp30) cc_final: 0.7529 (tp30) REVERT: VA 98 GLU cc_start: 0.7968 (OUTLIER) cc_final: 0.7649 (tt0) REVERT: WA 8 LEU cc_start: 0.9005 (OUTLIER) cc_final: 0.8798 (tp) REVERT: XA 65 LEU cc_start: 0.8976 (OUTLIER) cc_final: 0.8774 (tp) REVERT: XA 89 MET cc_start: 0.7231 (mtp) cc_final: 0.6953 (ttm) REVERT: YA 8 LEU cc_start: 0.8938 (OUTLIER) cc_final: 0.8715 (tp) REVERT: YA 73 ASP cc_start: 0.7160 (OUTLIER) cc_final: 0.6936 (m-30) REVERT: YA 151 MET cc_start: 0.7270 (OUTLIER) cc_final: 0.6624 (mpt) REVERT: YA 155 GLU cc_start: 0.7437 (mm-30) cc_final: 0.7156 (mm-30) REVERT: ZA 160 ILE cc_start: 0.8656 (tp) cc_final: 0.8437 (tp) REVERT: AB 8 LEU cc_start: 0.8977 (OUTLIER) cc_final: 0.8741 (tp) REVERT: AB 73 ASP cc_start: 0.7330 (OUTLIER) cc_final: 0.7114 (m-30) REVERT: BB 31 GLU cc_start: 0.7885 (tp30) cc_final: 0.7564 (tp30) REVERT: BB 65 LEU cc_start: 0.8904 (OUTLIER) cc_final: 0.8696 (tp) REVERT: BB 132 TYR cc_start: 0.6537 (m-80) cc_final: 0.5007 (t80) REVERT: BB 168 GLU cc_start: 0.8280 (OUTLIER) cc_final: 0.8034 (mp0) REVERT: CB 73 ASP cc_start: 0.7312 (OUTLIER) cc_final: 0.7074 (m-30) REVERT: CB 106 MET cc_start: 0.7831 (tpp) cc_final: 0.7548 (tpt) REVERT: CB 151 MET cc_start: 0.7357 (OUTLIER) cc_final: 0.6791 (mpt) REVERT: CB 155 GLU cc_start: 0.7341 (mm-30) cc_final: 0.7135 (mm-30) REVERT: EB 8 LEU cc_start: 0.9022 (OUTLIER) cc_final: 0.8804 (tp) REVERT: EB 73 ASP cc_start: 0.7263 (OUTLIER) cc_final: 0.7061 (m-30) REVERT: EB 190 GLN cc_start: 0.8128 (OUTLIER) cc_final: 0.7250 (mm110) REVERT: FB 7 LYS cc_start: 0.7805 (OUTLIER) cc_final: 0.7542 (mppt) REVERT: GB 8 LEU cc_start: 0.9060 (OUTLIER) cc_final: 0.8813 (tp) REVERT: GB 73 ASP cc_start: 0.7306 (OUTLIER) cc_final: 0.7077 (m-30) REVERT: GB 155 GLU cc_start: 0.7816 (OUTLIER) cc_final: 0.7528 (tm-30) REVERT: HB 7 LYS cc_start: 0.7946 (tptt) cc_final: 0.7744 (mtmt) REVERT: HB 34 GLN cc_start: 0.8022 (OUTLIER) cc_final: 0.7569 (mp-120) REVERT: HB 65 LEU cc_start: 0.8896 (OUTLIER) cc_final: 0.8636 (tm) REVERT: IB 8 LEU cc_start: 0.8909 (OUTLIER) cc_final: 0.8697 (tp) REVERT: IB 151 MET cc_start: 0.7539 (OUTLIER) cc_final: 0.7023 (mpp) REVERT: IB 155 GLU cc_start: 0.7581 (OUTLIER) cc_final: 0.7303 (mm-30) REVERT: JB 165 TYR cc_start: 0.8996 (OUTLIER) cc_final: 0.7998 (t80) REVERT: KB 8 LEU cc_start: 0.8977 (OUTLIER) cc_final: 0.8759 (tp) REVERT: LB 65 LEU cc_start: 0.8977 (OUTLIER) cc_final: 0.8701 (tp) REVERT: LB 165 TYR cc_start: 0.8884 (OUTLIER) cc_final: 0.7949 (t80) REVERT: MB 35 LYS cc_start: 0.8580 (mttt) cc_final: 0.8349 (mttm) REVERT: MB 73 ASP cc_start: 0.7276 (OUTLIER) cc_final: 0.7028 (m-30) REVERT: MB 119 GLU cc_start: 0.7636 (tt0) cc_final: 0.7426 (tt0) REVERT: MB 154 GLN cc_start: 0.7455 (mm-40) cc_final: 0.7157 (tp-100) REVERT: NB 75 TYR cc_start: 0.8469 (m-10) cc_final: 0.8058 (m-10) REVERT: OB 8 LEU cc_start: 0.9009 (OUTLIER) cc_final: 0.8796 (tp) REVERT: OB 154 GLN cc_start: 0.7619 (mm-40) cc_final: 0.7277 (tp-100) REVERT: PB 31 GLU cc_start: 0.7790 (tp30) cc_final: 0.7458 (tp30) REVERT: PB 34 GLN cc_start: 0.8140 (OUTLIER) cc_final: 0.7523 (mp-120) REVERT: QB 35 LYS cc_start: 0.8583 (mttt) cc_final: 0.8340 (mttp) REVERT: QB 154 GLN cc_start: 0.7314 (OUTLIER) cc_final: 0.7050 (pp30) REVERT: QB 155 GLU cc_start: 0.7922 (OUTLIER) cc_final: 0.7515 (tm-30) REVERT: RB 31 GLU cc_start: 0.7867 (tp30) cc_final: 0.7614 (tp30) REVERT: RB 132 TYR cc_start: 0.6612 (m-80) cc_final: 0.4909 (t80) REVERT: RB 155 GLU cc_start: 0.7813 (OUTLIER) cc_final: 0.7331 (mp0) REVERT: SB 8 LEU cc_start: 0.8974 (OUTLIER) cc_final: 0.8725 (tp) REVERT: SB 35 LYS cc_start: 0.8622 (mttt) cc_final: 0.8396 (mttp) REVERT: SB 73 ASP cc_start: 0.7201 (OUTLIER) cc_final: 0.6961 (m-30) REVERT: SB 151 MET cc_start: 0.7362 (OUTLIER) cc_final: 0.6751 (mpt) REVERT: UB 8 LEU cc_start: 0.8973 (OUTLIER) cc_final: 0.8721 (tp) REVERT: UB 73 ASP cc_start: 0.7334 (OUTLIER) cc_final: 0.7128 (m-30) outliers start: 640 outliers final: 144 residues processed: 3049 average time/residue: 1.7517 time to fit residues: 7205.7629 Evaluate side-chains 2701 residues out of total 10584 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 235 poor density : 2466 time to evaluate : 8.770 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain S residue 165 TYR Chi-restraints excluded: chain S residue 168 GLU Chi-restraints excluded: chain T residue 19 SER Chi-restraints excluded: chain T residue 75 VAL Chi-restraints excluded: chain T residue 97 LYS Chi-restraints excluded: chain T residue 155 GLU Chi-restraints excluded: chain A residue 65 LEU Chi-restraints excluded: chain A residue 165 TYR Chi-restraints excluded: chain A residue 168 GLU Chi-restraints excluded: chain B residue 19 SER Chi-restraints excluded: chain B residue 155 GLU Chi-restraints excluded: chain C residue 34 GLN Chi-restraints excluded: chain C residue 65 LEU Chi-restraints excluded: chain D residue 8 LEU Chi-restraints excluded: chain D residue 19 SER Chi-restraints excluded: chain D residue 73 ASP Chi-restraints excluded: chain D residue 75 VAL Chi-restraints excluded: chain D residue 138 SER Chi-restraints excluded: chain E residue 39 GLU Chi-restraints excluded: chain F residue 8 LEU Chi-restraints excluded: chain F residue 19 SER Chi-restraints excluded: chain F residue 138 SER Chi-restraints excluded: chain F residue 155 GLU Chi-restraints excluded: chain G residue 34 GLN Chi-restraints excluded: chain G residue 165 TYR Chi-restraints excluded: chain G residue 168 GLU Chi-restraints excluded: chain H residue 8 LEU Chi-restraints excluded: chain H residue 19 SER Chi-restraints excluded: chain H residue 73 ASP Chi-restraints excluded: chain H residue 75 VAL Chi-restraints excluded: chain H residue 151 MET Chi-restraints excluded: chain H residue 155 GLU Chi-restraints excluded: chain H residue 162 LEU Chi-restraints excluded: chain J residue 8 LEU Chi-restraints excluded: chain J residue 19 SER Chi-restraints excluded: chain J residue 73 ASP Chi-restraints excluded: chain J residue 155 GLU Chi-restraints excluded: chain K residue 168 GLU Chi-restraints excluded: chain L residue 19 SER Chi-restraints excluded: chain L residue 28 GLU Chi-restraints excluded: chain L residue 73 ASP Chi-restraints excluded: chain L residue 138 SER Chi-restraints excluded: chain L residue 151 MET Chi-restraints excluded: chain L residue 155 GLU Chi-restraints excluded: chain M residue 65 LEU Chi-restraints excluded: chain M residue 148 LEU Chi-restraints excluded: chain M residue 165 TYR Chi-restraints excluded: chain M residue 168 GLU Chi-restraints excluded: chain N residue 19 SER Chi-restraints excluded: chain N residue 97 LYS Chi-restraints excluded: chain N residue 138 SER Chi-restraints excluded: chain N residue 155 GLU Chi-restraints excluded: chain P residue 19 SER Chi-restraints excluded: chain P residue 73 ASP Chi-restraints excluded: chain P residue 107 ASN Chi-restraints excluded: chain Q residue 165 TYR Chi-restraints excluded: chain Q residue 168 GLU Chi-restraints excluded: chain R residue 8 LEU Chi-restraints excluded: chain R residue 19 SER Chi-restraints excluded: chain R residue 41 GLN Chi-restraints excluded: chain R residue 78 ARG Chi-restraints excluded: chain R residue 155 GLU Chi-restraints excluded: chain V residue 11 LEU Chi-restraints excluded: chain V residue 39 GLU Chi-restraints excluded: chain V residue 165 TYR Chi-restraints excluded: chain W residue 8 LEU Chi-restraints excluded: chain W residue 19 SER Chi-restraints excluded: chain W residue 40 ILE Chi-restraints excluded: chain W residue 73 ASP Chi-restraints excluded: chain W residue 104 LYS Chi-restraints excluded: chain W residue 107 ASN Chi-restraints excluded: chain W residue 162 LEU Chi-restraints excluded: chain X residue 65 LEU Chi-restraints excluded: chain X residue 114 VAL Chi-restraints excluded: chain X residue 118 LYS Chi-restraints excluded: chain X residue 168 GLU Chi-restraints excluded: chain Y residue 8 LEU Chi-restraints excluded: chain Y residue 19 SER Chi-restraints excluded: chain Y residue 73 ASP Chi-restraints excluded: chain Y residue 155 GLU Chi-restraints excluded: chain Z residue 168 GLU Chi-restraints excluded: chain AA residue 8 LEU Chi-restraints excluded: chain AA residue 19 SER Chi-restraints excluded: chain AA residue 73 ASP Chi-restraints excluded: chain AA residue 138 SER Chi-restraints excluded: chain AA residue 155 GLU Chi-restraints excluded: chain BA residue 39 GLU Chi-restraints excluded: chain BA residue 165 TYR Chi-restraints excluded: chain CA residue 8 LEU Chi-restraints excluded: chain CA residue 19 SER Chi-restraints excluded: chain CA residue 73 ASP Chi-restraints excluded: chain DA residue 150 HIS Chi-restraints excluded: chain DA residue 165 TYR Chi-restraints excluded: chain EA residue 8 LEU Chi-restraints excluded: chain EA residue 19 SER Chi-restraints excluded: chain EA residue 73 ASP Chi-restraints excluded: chain EA residue 78 ARG Chi-restraints excluded: chain EA residue 155 GLU Chi-restraints excluded: chain FA residue 65 LEU Chi-restraints excluded: chain GA residue 8 LEU Chi-restraints excluded: chain GA residue 19 SER Chi-restraints excluded: chain GA residue 155 GLU Chi-restraints excluded: chain HA residue 168 GLU Chi-restraints excluded: chain IA residue 19 SER Chi-restraints excluded: chain IA residue 104 LYS Chi-restraints excluded: chain IA residue 107 ASN Chi-restraints excluded: chain JA residue 165 TYR Chi-restraints excluded: chain JA residue 168 GLU Chi-restraints excluded: chain KA residue 8 LEU Chi-restraints excluded: chain KA residue 19 SER Chi-restraints excluded: chain KA residue 73 ASP Chi-restraints excluded: chain KA residue 75 VAL Chi-restraints excluded: chain KA residue 151 MET Chi-restraints excluded: chain KA residue 155 GLU Chi-restraints excluded: chain LA residue 168 GLU Chi-restraints excluded: chain MA residue 8 LEU Chi-restraints excluded: chain MA residue 19 SER Chi-restraints excluded: chain MA residue 40 ILE Chi-restraints excluded: chain MA residue 107 ASN Chi-restraints excluded: chain NA residue 48 LYS Chi-restraints excluded: chain NA residue 65 LEU Chi-restraints excluded: chain NA residue 150 HIS Chi-restraints excluded: chain NA residue 165 TYR Chi-restraints excluded: chain OA residue 8 LEU Chi-restraints excluded: chain OA residue 19 SER Chi-restraints excluded: chain OA residue 75 VAL Chi-restraints excluded: chain OA residue 138 SER Chi-restraints excluded: chain OA residue 154 GLN Chi-restraints excluded: chain OA residue 155 GLU Chi-restraints excluded: chain PA residue 168 GLU Chi-restraints excluded: chain QA residue 8 LEU Chi-restraints excluded: chain QA residue 19 SER Chi-restraints excluded: chain QA residue 41 GLN Chi-restraints excluded: chain QA residue 73 ASP Chi-restraints excluded: chain RA residue 168 GLU Chi-restraints excluded: chain SA residue 19 SER Chi-restraints excluded: chain SA residue 106 MET Chi-restraints excluded: chain SA residue 151 MET Chi-restraints excluded: chain TA residue 39 GLU Chi-restraints excluded: chain TA residue 65 LEU Chi-restraints excluded: chain TA residue 168 GLU Chi-restraints excluded: chain UA residue 19 SER Chi-restraints excluded: chain UA residue 73 ASP Chi-restraints excluded: chain UA residue 155 GLU Chi-restraints excluded: chain VA residue 65 LEU Chi-restraints excluded: chain VA residue 98 GLU Chi-restraints excluded: chain VA residue 165 TYR Chi-restraints excluded: chain WA residue 8 LEU Chi-restraints excluded: chain WA residue 19 SER Chi-restraints excluded: chain WA residue 155 GLU Chi-restraints excluded: chain XA residue 40 ILE Chi-restraints excluded: chain XA residue 65 LEU Chi-restraints excluded: chain XA residue 165 TYR Chi-restraints excluded: chain XA residue 168 GLU Chi-restraints excluded: chain YA residue 8 LEU Chi-restraints excluded: chain YA residue 19 SER Chi-restraints excluded: chain YA residue 73 ASP Chi-restraints excluded: chain YA residue 138 SER Chi-restraints excluded: chain YA residue 151 MET Chi-restraints excluded: chain ZA residue 11 LEU Chi-restraints excluded: chain ZA residue 39 GLU Chi-restraints excluded: chain ZA residue 168 GLU Chi-restraints excluded: chain AB residue 8 LEU Chi-restraints excluded: chain AB residue 73 ASP Chi-restraints excluded: chain AB residue 75 VAL Chi-restraints excluded: chain AB residue 107 ASN Chi-restraints excluded: chain BB residue 65 LEU Chi-restraints excluded: chain BB residue 165 TYR Chi-restraints excluded: chain BB residue 168 GLU Chi-restraints excluded: chain CB residue 19 SER Chi-restraints excluded: chain CB residue 73 ASP Chi-restraints excluded: chain CB residue 97 LYS Chi-restraints excluded: chain CB residue 107 ASN Chi-restraints excluded: chain CB residue 138 SER Chi-restraints excluded: chain CB residue 151 MET Chi-restraints excluded: chain DB residue 98 GLU Chi-restraints excluded: chain DB residue 101 SER Chi-restraints excluded: chain DB residue 165 TYR Chi-restraints excluded: chain EB residue 8 LEU Chi-restraints excluded: chain EB residue 19 SER Chi-restraints excluded: chain EB residue 73 ASP Chi-restraints excluded: chain EB residue 190 GLN Chi-restraints excluded: chain FB residue 7 LYS Chi-restraints excluded: chain FB residue 168 GLU Chi-restraints excluded: chain GB residue 8 LEU Chi-restraints excluded: chain GB residue 19 SER Chi-restraints excluded: chain GB residue 73 ASP Chi-restraints excluded: chain GB residue 155 GLU Chi-restraints excluded: chain HB residue 11 LEU Chi-restraints excluded: chain HB residue 34 GLN Chi-restraints excluded: chain HB residue 65 LEU Chi-restraints excluded: chain HB residue 165 TYR Chi-restraints excluded: chain IB residue 8 LEU Chi-restraints excluded: chain IB residue 19 SER Chi-restraints excluded: chain IB residue 151 MET Chi-restraints excluded: chain IB residue 155 GLU Chi-restraints excluded: chain JB residue 34 GLN Chi-restraints excluded: chain JB residue 148 LEU Chi-restraints excluded: chain JB residue 165 TYR Chi-restraints excluded: chain KB residue 8 LEU Chi-restraints excluded: chain KB residue 19 SER Chi-restraints excluded: chain KB residue 138 SER Chi-restraints excluded: chain LB residue 65 LEU Chi-restraints excluded: chain LB residue 150 HIS Chi-restraints excluded: chain LB residue 165 TYR Chi-restraints excluded: chain MB residue 19 SER Chi-restraints excluded: chain MB residue 73 ASP Chi-restraints excluded: chain MB residue 97 LYS Chi-restraints excluded: chain MB residue 138 SER Chi-restraints excluded: chain MB residue 155 GLU Chi-restraints excluded: chain NB residue 168 GLU Chi-restraints excluded: chain OB residue 8 LEU Chi-restraints excluded: chain OB residue 19 SER Chi-restraints excluded: chain OB residue 138 SER Chi-restraints excluded: chain OB residue 155 GLU Chi-restraints excluded: chain PB residue 34 GLN Chi-restraints excluded: chain PB residue 148 LEU Chi-restraints excluded: chain PB residue 149 MET Chi-restraints excluded: chain PB residue 168 GLU Chi-restraints excluded: chain QB residue 19 SER Chi-restraints excluded: chain QB residue 154 GLN Chi-restraints excluded: chain QB residue 155 GLU Chi-restraints excluded: chain RB residue 149 MET Chi-restraints excluded: chain RB residue 155 GLU Chi-restraints excluded: chain RB residue 165 TYR Chi-restraints excluded: chain SB residue 8 LEU Chi-restraints excluded: chain SB residue 19 SER Chi-restraints excluded: chain SB residue 73 ASP Chi-restraints excluded: chain SB residue 151 MET Chi-restraints excluded: chain TB residue 65 LEU Chi-restraints excluded: chain UB residue 8 LEU Chi-restraints excluded: chain UB residue 19 SER Chi-restraints excluded: chain UB residue 73 ASP Chi-restraints excluded: chain UB residue 75 VAL Chi-restraints excluded: chain UB residue 138 SER Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1188 random chunks: chunk 599 optimal weight: 10.0000 chunk 334 optimal weight: 5.9990 chunk 897 optimal weight: 1.9990 chunk 734 optimal weight: 6.9990 chunk 297 optimal weight: 10.0000 chunk 1080 optimal weight: 4.9990 chunk 1167 optimal weight: 20.0000 chunk 962 optimal weight: 9.9990 chunk 1071 optimal weight: 5.9990 chunk 368 optimal weight: 9.9990 chunk 867 optimal weight: 1.9990 overall best weight: 4.1990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: S 34 GLN ** S 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** T 61 GLN C 34 GLN ** C 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 61 GLN D 147 ASN ** E 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 120 HIS F 121 GLN G 34 GLN I 172 ASN J 147 ASN L 61 GLN L 146 GLN L 154 GLN M 172 ASN N 121 GLN O 34 GLN P 41 GLN R 121 GLN W 147 ASN Y 41 GLN Z 34 GLN AA 148 GLN AA 154 GLN ** BA 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** DA 34 GLN EA 120 HIS EA 146 GLN EA 154 GLN FA 34 GLN ** FA 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** GA 146 GLN GA 147 ASN HA 34 GLN IA 61 GLN IA 120 HIS IA 146 GLN KA 61 GLN KA 121 GLN MA 61 GLN MA 120 HIS MA 121 GLN ** NA 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** OA 120 HIS QA 120 HIS RA 34 GLN SA 121 GLN TA 34 GLN ** TA 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** UA 146 GLN ** VA 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** WA 147 ASN YA 61 GLN YA 121 GLN YA 154 GLN ZA 34 GLN AB 41 GLN AB 146 GLN BB 34 GLN CB 146 GLN CB 154 GLN DB 34 GLN ** DB 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** FB 14 ASN FB 34 GLN ** FB 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** HB 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** IB 120 HIS KB 147 ASN KB 154 GLN LB 172 ASN MB 120 HIS MB 146 GLN ** NB 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** QB 130 GLN QB 146 GLN SB 61 GLN TB 34 GLN UB 121 GLN UB 146 GLN Total number of N/Q/H flips: 70 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8202 moved from start: 0.2926 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.046 98136 Z= 0.292 Angle : 0.546 10.489 131508 Z= 0.283 Chirality : 0.038 0.132 15372 Planarity : 0.004 0.071 16776 Dihedral : 4.096 57.344 13248 Min Nonbonded Distance : 2.186 Molprobity Statistics. All-atom Clashscore : 9.34 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.59 % Favored : 99.41 % Rotamer: Outliers : 5.86 % Allowed : 21.90 % Favored : 72.24 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 2.92 (0.07), residues: 11988 helix: 2.24 (0.05), residues: 10800 sheet: None (None), residues: 0 loop : -0.99 (0.16), residues: 1188 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.003 TRPBA 105 HIS 0.012 0.002 HISNA 150 PHE 0.020 0.002 PHE T 122 TYR 0.020 0.002 TYRBA 128 ARG 0.007 0.001 ARGJB 37 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 23976 Ramachandran restraints generated. 11988 Oldfield, 0 Emsley, 11988 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 23976 Ramachandran restraints generated. 11988 Oldfield, 0 Emsley, 11988 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3099 residues out of total 10584 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 612 poor density : 2487 time to evaluate : 9.038 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: S 31 GLU cc_start: 0.7749 (tp30) cc_final: 0.7452 (tp30) REVERT: A 151 LYS cc_start: 0.8943 (OUTLIER) cc_final: 0.8264 (mmtm) REVERT: B 147 ASN cc_start: 0.7735 (p0) cc_final: 0.7530 (p0) REVERT: B 155 GLU cc_start: 0.7766 (OUTLIER) cc_final: 0.7407 (tm-30) REVERT: C 31 GLU cc_start: 0.7814 (tp30) cc_final: 0.7578 (tp30) REVERT: D 73 ASP cc_start: 0.7315 (OUTLIER) cc_final: 0.7058 (m-30) REVERT: F 8 LEU cc_start: 0.8952 (OUTLIER) cc_final: 0.8727 (tp) REVERT: F 73 ASP cc_start: 0.7376 (OUTLIER) cc_final: 0.7139 (m-30) REVERT: F 155 GLU cc_start: 0.7752 (OUTLIER) cc_final: 0.7421 (mm-30) REVERT: G 31 GLU cc_start: 0.7911 (tp30) cc_final: 0.7552 (tp30) REVERT: I 7 LYS cc_start: 0.7782 (mmmt) cc_final: 0.7396 (mtmt) REVERT: I 165 TYR cc_start: 0.9108 (OUTLIER) cc_final: 0.8786 (m-80) REVERT: J 8 LEU cc_start: 0.8971 (OUTLIER) cc_final: 0.8746 (tp) REVERT: J 155 GLU cc_start: 0.7720 (OUTLIER) cc_final: 0.7458 (mm-30) REVERT: K 31 GLU cc_start: 0.7881 (tp30) cc_final: 0.7556 (tp30) REVERT: K 67 GLU cc_start: 0.7719 (mt-10) cc_final: 0.7446 (mt-10) REVERT: L 28 GLU cc_start: 0.6953 (OUTLIER) cc_final: 0.6520 (mt-10) REVERT: L 35 LYS cc_start: 0.8578 (mttt) cc_final: 0.8361 (mttp) REVERT: L 73 ASP cc_start: 0.7235 (OUTLIER) cc_final: 0.7017 (m-30) REVERT: N 154 GLN cc_start: 0.7569 (mm-40) cc_final: 0.7187 (tp-100) REVERT: N 155 GLU cc_start: 0.7755 (OUTLIER) cc_final: 0.7497 (tm-30) REVERT: P 73 ASP cc_start: 0.7294 (OUTLIER) cc_final: 0.7021 (m-30) REVERT: R 8 LEU cc_start: 0.9022 (OUTLIER) cc_final: 0.8803 (tp) REVERT: R 99 MET cc_start: 0.8377 (OUTLIER) cc_final: 0.8154 (mtm) REVERT: R 151 MET cc_start: 0.7490 (OUTLIER) cc_final: 0.7227 (mpm) REVERT: R 155 GLU cc_start: 0.7863 (OUTLIER) cc_final: 0.7503 (tm-30) REVERT: V 165 TYR cc_start: 0.8938 (OUTLIER) cc_final: 0.8249 (m-80) REVERT: W 8 LEU cc_start: 0.9049 (OUTLIER) cc_final: 0.8816 (tp) REVERT: W 115 MET cc_start: 0.8595 (mmt) cc_final: 0.8372 (mmp) REVERT: W 155 GLU cc_start: 0.7896 (tm-30) cc_final: 0.7432 (mm-30) REVERT: W 162 LEU cc_start: 0.8510 (OUTLIER) cc_final: 0.8262 (tp) REVERT: Y 155 GLU cc_start: 0.7808 (OUTLIER) cc_final: 0.7482 (tm-30) REVERT: Z 31 GLU cc_start: 0.7822 (tp30) cc_final: 0.7498 (tp30) REVERT: Z 165 TYR cc_start: 0.9123 (OUTLIER) cc_final: 0.8656 (m-80) REVERT: AA 8 LEU cc_start: 0.9012 (OUTLIER) cc_final: 0.8762 (tp) REVERT: AA 73 ASP cc_start: 0.7280 (OUTLIER) cc_final: 0.7058 (m-30) REVERT: AA 151 MET cc_start: 0.7487 (OUTLIER) cc_final: 0.7112 (mpm) REVERT: BA 31 GLU cc_start: 0.7939 (tp30) cc_final: 0.7626 (tp30) REVERT: BA 155 GLU cc_start: 0.7952 (OUTLIER) cc_final: 0.7357 (mp0) REVERT: CA 8 LEU cc_start: 0.9005 (OUTLIER) cc_final: 0.8785 (tp) REVERT: CA 73 ASP cc_start: 0.7221 (OUTLIER) cc_final: 0.7000 (m-30) REVERT: CA 151 MET cc_start: 0.7481 (OUTLIER) cc_final: 0.7085 (mpm) REVERT: DA 31 GLU cc_start: 0.7891 (tp30) cc_final: 0.7572 (tp30) REVERT: EA 8 LEU cc_start: 0.8952 (OUTLIER) cc_final: 0.8717 (tp) REVERT: EA 73 ASP cc_start: 0.7276 (OUTLIER) cc_final: 0.7076 (m-30) REVERT: EA 151 MET cc_start: 0.7615 (OUTLIER) cc_final: 0.7354 (mpp) REVERT: GA 8 LEU cc_start: 0.8959 (OUTLIER) cc_final: 0.8715 (tp) REVERT: GA 73 ASP cc_start: 0.7406 (OUTLIER) cc_final: 0.7163 (m-30) REVERT: GA 155 GLU cc_start: 0.7768 (OUTLIER) cc_final: 0.7526 (tm-30) REVERT: HA 70 GLU cc_start: 0.7324 (pp20) cc_final: 0.7070 (tm-30) REVERT: JA 31 GLU cc_start: 0.7904 (tp30) cc_final: 0.7666 (tp30) REVERT: JA 150 HIS cc_start: 0.8439 (t-90) cc_final: 0.7936 (t-90) REVERT: KA 73 ASP cc_start: 0.7245 (OUTLIER) cc_final: 0.7012 (m-30) REVERT: KA 151 MET cc_start: 0.7483 (OUTLIER) cc_final: 0.6841 (mpt) REVERT: KA 155 GLU cc_start: 0.7756 (OUTLIER) cc_final: 0.7413 (mm-30) REVERT: LA 31 GLU cc_start: 0.7895 (tp30) cc_final: 0.7631 (tp30) REVERT: MA 8 LEU cc_start: 0.8986 (OUTLIER) cc_final: 0.8757 (tp) REVERT: MA 35 LYS cc_start: 0.8581 (mttt) cc_final: 0.8368 (mttm) REVERT: MA 99 MET cc_start: 0.8238 (mtm) cc_final: 0.8004 (mtp) REVERT: NA 31 GLU cc_start: 0.7827 (tp30) cc_final: 0.7560 (tp30) REVERT: NA 71 ILE cc_start: 0.8644 (OUTLIER) cc_final: 0.8436 (mt) REVERT: OA 8 LEU cc_start: 0.9013 (OUTLIER) cc_final: 0.8745 (tp) REVERT: QA 8 LEU cc_start: 0.8947 (OUTLIER) cc_final: 0.8715 (tp) REVERT: QA 35 LYS cc_start: 0.8530 (mttt) cc_final: 0.8314 (mttp) REVERT: QA 73 ASP cc_start: 0.7374 (OUTLIER) cc_final: 0.7083 (m-30) REVERT: RA 31 GLU cc_start: 0.7934 (tp30) cc_final: 0.7596 (tp30) REVERT: RA 67 GLU cc_start: 0.7946 (mt-10) cc_final: 0.7720 (mt-10) REVERT: SA 106 MET cc_start: 0.7953 (OUTLIER) cc_final: 0.7752 (mmt) REVERT: SA 151 MET cc_start: 0.7404 (OUTLIER) cc_final: 0.6765 (mpt) REVERT: TA 7 LYS cc_start: 0.8058 (OUTLIER) cc_final: 0.7809 (mtmt) REVERT: TA 39 GLU cc_start: 0.7682 (OUTLIER) cc_final: 0.7478 (pt0) REVERT: TA 65 LEU cc_start: 0.8965 (OUTLIER) cc_final: 0.8746 (tm) REVERT: UA 99 MET cc_start: 0.8112 (mtm) cc_final: 0.7780 (mtp) REVERT: UA 106 MET cc_start: 0.7904 (tpp) cc_final: 0.7661 (mmt) REVERT: UA 151 MET cc_start: 0.7540 (mpm) cc_final: 0.7299 (mpt) REVERT: UA 155 GLU cc_start: 0.7555 (OUTLIER) cc_final: 0.7200 (mm-30) REVERT: VA 31 GLU cc_start: 0.7808 (tp30) cc_final: 0.7508 (tp30) REVERT: VA 98 GLU cc_start: 0.7955 (OUTLIER) cc_final: 0.7669 (tt0) REVERT: WA 8 LEU cc_start: 0.9031 (OUTLIER) cc_final: 0.8808 (tp) REVERT: YA 8 LEU cc_start: 0.8950 (OUTLIER) cc_final: 0.8726 (tp) REVERT: YA 73 ASP cc_start: 0.7249 (OUTLIER) cc_final: 0.6984 (m-30) REVERT: AB 8 LEU cc_start: 0.8989 (OUTLIER) cc_final: 0.8724 (tp) REVERT: AB 73 ASP cc_start: 0.7314 (OUTLIER) cc_final: 0.7102 (m-30) REVERT: AB 106 MET cc_start: 0.7795 (tpp) cc_final: 0.7503 (OUTLIER) REVERT: AB 151 MET cc_start: 0.7431 (OUTLIER) cc_final: 0.7191 (mpt) REVERT: BB 31 GLU cc_start: 0.7860 (tp30) cc_final: 0.7486 (tp30) REVERT: BB 65 LEU cc_start: 0.8987 (OUTLIER) cc_final: 0.8671 (tp) REVERT: BB 132 TYR cc_start: 0.6918 (m-80) cc_final: 0.4988 (t80) REVERT: BB 168 GLU cc_start: 0.8328 (OUTLIER) cc_final: 0.8045 (mm-30) REVERT: CB 106 MET cc_start: 0.7828 (tpp) cc_final: 0.7580 (tpt) REVERT: EB 8 LEU cc_start: 0.9022 (OUTLIER) cc_final: 0.8811 (tp) REVERT: EB 73 ASP cc_start: 0.7278 (OUTLIER) cc_final: 0.7076 (m-30) REVERT: EB 155 GLU cc_start: 0.7877 (OUTLIER) cc_final: 0.7405 (mm-30) REVERT: EB 190 GLN cc_start: 0.8138 (OUTLIER) cc_final: 0.7253 (mm110) REVERT: FB 7 LYS cc_start: 0.7951 (OUTLIER) cc_final: 0.7650 (mppt) REVERT: FB 75 TYR cc_start: 0.8441 (m-10) cc_final: 0.8131 (m-10) REVERT: GB 8 LEU cc_start: 0.9069 (OUTLIER) cc_final: 0.8828 (tp) REVERT: GB 73 ASP cc_start: 0.7318 (OUTLIER) cc_final: 0.7100 (m-30) REVERT: GB 155 GLU cc_start: 0.7804 (OUTLIER) cc_final: 0.7409 (tm-30) REVERT: HB 7 LYS cc_start: 0.7995 (OUTLIER) cc_final: 0.7777 (mtmt) REVERT: HB 31 GLU cc_start: 0.7889 (tp30) cc_final: 0.7534 (tp30) REVERT: HB 65 LEU cc_start: 0.8913 (OUTLIER) cc_final: 0.8647 (tp) REVERT: IB 8 LEU cc_start: 0.8957 (OUTLIER) cc_final: 0.8729 (tp) REVERT: IB 151 MET cc_start: 0.7500 (OUTLIER) cc_final: 0.7030 (mpp) REVERT: JB 31 GLU cc_start: 0.7875 (tp30) cc_final: 0.7603 (tp30) REVERT: JB 165 TYR cc_start: 0.9026 (OUTLIER) cc_final: 0.7957 (t80) REVERT: KB 8 LEU cc_start: 0.8992 (OUTLIER) cc_final: 0.8764 (tp) REVERT: KB 78 ARG cc_start: 0.8240 (OUTLIER) cc_final: 0.8033 (mtp180) REVERT: KB 154 GLN cc_start: 0.7643 (OUTLIER) cc_final: 0.7279 (tp-100) REVERT: MB 73 ASP cc_start: 0.7339 (OUTLIER) cc_final: 0.7092 (m-30) REVERT: MB 119 GLU cc_start: 0.7699 (tt0) cc_final: 0.7493 (tt0) REVERT: MB 147 ASN cc_start: 0.7489 (m110) cc_final: 0.7228 (p0) REVERT: MB 151 MET cc_start: 0.7509 (OUTLIER) cc_final: 0.6952 (mpm) REVERT: OB 8 LEU cc_start: 0.9036 (OUTLIER) cc_final: 0.8823 (tp) REVERT: OB 154 GLN cc_start: 0.7604 (mm-40) cc_final: 0.7260 (tp-100) REVERT: PB 31 GLU cc_start: 0.7794 (tp30) cc_final: 0.7423 (tp30) REVERT: QB 35 LYS cc_start: 0.8550 (mttt) cc_final: 0.8332 (mttp) REVERT: QB 132 MET cc_start: 0.8019 (ttp) cc_final: 0.7784 (mtp) REVERT: QB 151 MET cc_start: 0.7590 (OUTLIER) cc_final: 0.7358 (mpp) REVERT: RB 31 GLU cc_start: 0.7921 (tp30) cc_final: 0.7646 (tp30) REVERT: RB 155 GLU cc_start: 0.7667 (OUTLIER) cc_final: 0.7281 (mp0) REVERT: RB 168 GLU cc_start: 0.8313 (mp0) cc_final: 0.8111 (mp0) REVERT: SB 8 LEU cc_start: 0.8930 (OUTLIER) cc_final: 0.8656 (tp) REVERT: SB 73 ASP cc_start: 0.7209 (OUTLIER) cc_final: 0.6971 (m-30) REVERT: SB 151 MET cc_start: 0.7428 (OUTLIER) cc_final: 0.6900 (mpt) REVERT: TB 98 GLU cc_start: 0.8031 (OUTLIER) cc_final: 0.7783 (tt0) REVERT: TB 155 GLU cc_start: 0.7773 (OUTLIER) cc_final: 0.7275 (mp0) REVERT: UB 8 LEU cc_start: 0.8943 (OUTLIER) cc_final: 0.8692 (tp) REVERT: UB 73 ASP cc_start: 0.7352 (OUTLIER) cc_final: 0.7143 (m-30) REVERT: UB 136 MET cc_start: 0.8784 (mtp) cc_final: 0.8478 (mtm) outliers start: 612 outliers final: 207 residues processed: 2764 average time/residue: 1.7865 time to fit residues: 6635.4452 Evaluate side-chains 2588 residues out of total 10584 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 292 poor density : 2296 time to evaluate : 8.622 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain S residue 148 LEU Chi-restraints excluded: chain S residue 165 TYR Chi-restraints excluded: chain S residue 168 GLU Chi-restraints excluded: chain S residue 171 LYS Chi-restraints excluded: chain T residue 19 SER Chi-restraints excluded: chain T residue 75 VAL Chi-restraints excluded: chain T residue 97 LYS Chi-restraints excluded: chain T residue 155 GLU Chi-restraints excluded: chain A residue 65 LEU Chi-restraints excluded: chain A residue 151 LYS Chi-restraints excluded: chain A residue 165 TYR Chi-restraints excluded: chain B residue 19 SER Chi-restraints excluded: chain B residue 97 LYS Chi-restraints excluded: chain B residue 102 THR Chi-restraints excluded: chain B residue 107 ASN Chi-restraints excluded: chain B residue 155 GLU Chi-restraints excluded: chain B residue 162 LEU Chi-restraints excluded: chain C residue 168 GLU Chi-restraints excluded: chain D residue 19 SER Chi-restraints excluded: chain D residue 73 ASP Chi-restraints excluded: chain D residue 75 VAL Chi-restraints excluded: chain D residue 107 ASN Chi-restraints excluded: chain E residue 11 LEU Chi-restraints excluded: chain E residue 39 GLU Chi-restraints excluded: chain F residue 8 LEU Chi-restraints excluded: chain F residue 19 SER Chi-restraints excluded: chain F residue 73 ASP Chi-restraints excluded: chain F residue 107 ASN Chi-restraints excluded: chain F residue 155 GLU Chi-restraints excluded: chain G residue 65 LEU Chi-restraints excluded: chain G residue 165 TYR Chi-restraints excluded: chain G residue 168 GLU Chi-restraints excluded: chain H residue 19 SER Chi-restraints excluded: chain H residue 75 VAL Chi-restraints excluded: chain H residue 107 ASN Chi-restraints excluded: chain H residue 155 GLU Chi-restraints excluded: chain H residue 162 LEU Chi-restraints excluded: chain I residue 40 ILE Chi-restraints excluded: chain I residue 165 TYR Chi-restraints excluded: chain J residue 8 LEU Chi-restraints excluded: chain J residue 19 SER Chi-restraints excluded: chain J residue 73 ASP Chi-restraints excluded: chain J residue 107 ASN Chi-restraints excluded: chain J residue 143 THR Chi-restraints excluded: chain J residue 155 GLU Chi-restraints excluded: chain K residue 39 GLU Chi-restraints excluded: chain L residue 19 SER Chi-restraints excluded: chain L residue 28 GLU Chi-restraints excluded: chain L residue 42 LYS Chi-restraints excluded: chain L residue 73 ASP Chi-restraints excluded: chain L residue 97 LYS Chi-restraints excluded: chain L residue 107 ASN Chi-restraints excluded: chain L residue 155 GLU Chi-restraints excluded: chain M residue 65 LEU Chi-restraints excluded: chain M residue 165 TYR Chi-restraints excluded: chain N residue 19 SER Chi-restraints excluded: chain N residue 155 GLU Chi-restraints excluded: chain O residue 165 TYR Chi-restraints excluded: chain O residue 168 GLU Chi-restraints excluded: chain P residue 19 SER Chi-restraints excluded: chain P residue 42 LYS Chi-restraints excluded: chain P residue 73 ASP Chi-restraints excluded: chain P residue 107 ASN Chi-restraints excluded: chain Q residue 11 LEU Chi-restraints excluded: chain Q residue 165 TYR Chi-restraints excluded: chain Q residue 168 GLU Chi-restraints excluded: chain R residue 8 LEU Chi-restraints excluded: chain R residue 19 SER Chi-restraints excluded: chain R residue 99 MET Chi-restraints excluded: chain R residue 151 MET Chi-restraints excluded: chain R residue 155 GLU Chi-restraints excluded: chain V residue 11 LEU Chi-restraints excluded: chain V residue 35 LYS Chi-restraints excluded: chain V residue 39 GLU Chi-restraints excluded: chain V residue 165 TYR Chi-restraints excluded: chain V residue 168 GLU Chi-restraints excluded: chain W residue 8 LEU Chi-restraints excluded: chain W residue 19 SER Chi-restraints excluded: chain W residue 40 ILE Chi-restraints excluded: chain W residue 162 LEU Chi-restraints excluded: chain X residue 65 LEU Chi-restraints excluded: chain X residue 168 GLU Chi-restraints excluded: chain Y residue 19 SER Chi-restraints excluded: chain Y residue 40 ILE Chi-restraints excluded: chain Y residue 41 GLN Chi-restraints excluded: chain Y residue 97 LYS Chi-restraints excluded: chain Y residue 155 GLU Chi-restraints excluded: chain Z residue 30 THR Chi-restraints excluded: chain Z residue 165 TYR Chi-restraints excluded: chain Z residue 168 GLU Chi-restraints excluded: chain AA residue 8 LEU Chi-restraints excluded: chain AA residue 19 SER Chi-restraints excluded: chain AA residue 73 ASP Chi-restraints excluded: chain AA residue 75 VAL Chi-restraints excluded: chain AA residue 107 ASN Chi-restraints excluded: chain AA residue 151 MET Chi-restraints excluded: chain AA residue 162 LEU Chi-restraints excluded: chain BA residue 11 LEU Chi-restraints excluded: chain BA residue 39 GLU Chi-restraints excluded: chain BA residue 155 GLU Chi-restraints excluded: chain BA residue 165 TYR Chi-restraints excluded: chain CA residue 8 LEU Chi-restraints excluded: chain CA residue 19 SER Chi-restraints excluded: chain CA residue 73 ASP Chi-restraints excluded: chain CA residue 107 ASN Chi-restraints excluded: chain CA residue 151 MET Chi-restraints excluded: chain DA residue 165 TYR Chi-restraints excluded: chain DA residue 168 GLU Chi-restraints excluded: chain EA residue 8 LEU Chi-restraints excluded: chain EA residue 19 SER Chi-restraints excluded: chain EA residue 73 ASP Chi-restraints excluded: chain EA residue 97 LYS Chi-restraints excluded: chain EA residue 107 ASN Chi-restraints excluded: chain EA residue 151 MET Chi-restraints excluded: chain EA residue 155 GLU Chi-restraints excluded: chain FA residue 165 TYR Chi-restraints excluded: chain GA residue 8 LEU Chi-restraints excluded: chain GA residue 19 SER Chi-restraints excluded: chain GA residue 73 ASP Chi-restraints excluded: chain GA residue 75 VAL Chi-restraints excluded: chain GA residue 97 LYS Chi-restraints excluded: chain GA residue 107 ASN Chi-restraints excluded: chain GA residue 155 GLU Chi-restraints excluded: chain HA residue 165 TYR Chi-restraints excluded: chain HA residue 168 GLU Chi-restraints excluded: chain IA residue 19 SER Chi-restraints excluded: chain IA residue 104 LYS Chi-restraints excluded: chain IA residue 107 ASN Chi-restraints excluded: chain JA residue 30 THR Chi-restraints excluded: chain JA residue 59 ILE Chi-restraints excluded: chain JA residue 165 TYR Chi-restraints excluded: chain KA residue 8 LEU Chi-restraints excluded: chain KA residue 19 SER Chi-restraints excluded: chain KA residue 42 LYS Chi-restraints excluded: chain KA residue 73 ASP Chi-restraints excluded: chain KA residue 75 VAL Chi-restraints excluded: chain KA residue 107 ASN Chi-restraints excluded: chain KA residue 151 MET Chi-restraints excluded: chain KA residue 155 GLU Chi-restraints excluded: chain LA residue 165 TYR Chi-restraints excluded: chain LA residue 168 GLU Chi-restraints excluded: chain MA residue 8 LEU Chi-restraints excluded: chain MA residue 19 SER Chi-restraints excluded: chain MA residue 40 ILE Chi-restraints excluded: chain MA residue 75 VAL Chi-restraints excluded: chain MA residue 97 LYS Chi-restraints excluded: chain MA residue 107 ASN Chi-restraints excluded: chain NA residue 39 GLU Chi-restraints excluded: chain NA residue 48 LYS Chi-restraints excluded: chain NA residue 59 ILE Chi-restraints excluded: chain NA residue 71 ILE Chi-restraints excluded: chain NA residue 165 TYR Chi-restraints excluded: chain OA residue 8 LEU Chi-restraints excluded: chain OA residue 19 SER Chi-restraints excluded: chain OA residue 73 ASP Chi-restraints excluded: chain OA residue 75 VAL Chi-restraints excluded: chain OA residue 85 MET Chi-restraints excluded: chain OA residue 107 ASN Chi-restraints excluded: chain OA residue 162 LEU Chi-restraints excluded: chain PA residue 39 GLU Chi-restraints excluded: chain PA residue 168 GLU Chi-restraints excluded: chain QA residue 8 LEU Chi-restraints excluded: chain QA residue 19 SER Chi-restraints excluded: chain QA residue 41 GLN Chi-restraints excluded: chain QA residue 73 ASP Chi-restraints excluded: chain QA residue 107 ASN Chi-restraints excluded: chain QA residue 162 LEU Chi-restraints excluded: chain RA residue 165 TYR Chi-restraints excluded: chain RA residue 168 GLU Chi-restraints excluded: chain SA residue 19 SER Chi-restraints excluded: chain SA residue 106 MET Chi-restraints excluded: chain SA residue 107 ASN Chi-restraints excluded: chain SA residue 151 MET Chi-restraints excluded: chain SA residue 162 LEU Chi-restraints excluded: chain TA residue 7 LYS Chi-restraints excluded: chain TA residue 39 GLU Chi-restraints excluded: chain TA residue 65 LEU Chi-restraints excluded: chain TA residue 165 TYR Chi-restraints excluded: chain TA residue 168 GLU Chi-restraints excluded: chain UA residue 19 SER Chi-restraints excluded: chain UA residue 107 ASN Chi-restraints excluded: chain UA residue 155 GLU Chi-restraints excluded: chain VA residue 59 ILE Chi-restraints excluded: chain VA residue 65 LEU Chi-restraints excluded: chain VA residue 98 GLU Chi-restraints excluded: chain VA residue 165 TYR Chi-restraints excluded: chain VA residue 168 GLU Chi-restraints excluded: chain WA residue 8 LEU Chi-restraints excluded: chain WA residue 19 SER Chi-restraints excluded: chain WA residue 90 LYS Chi-restraints excluded: chain WA residue 107 ASN Chi-restraints excluded: chain WA residue 155 GLU Chi-restraints excluded: chain XA residue 165 TYR Chi-restraints excluded: chain XA residue 168 GLU Chi-restraints excluded: chain YA residue 8 LEU Chi-restraints excluded: chain YA residue 19 SER Chi-restraints excluded: chain YA residue 73 ASP Chi-restraints excluded: chain YA residue 107 ASN Chi-restraints excluded: chain ZA residue 11 LEU Chi-restraints excluded: chain ZA residue 168 GLU Chi-restraints excluded: chain AB residue 8 LEU Chi-restraints excluded: chain AB residue 41 GLN Chi-restraints excluded: chain AB residue 73 ASP Chi-restraints excluded: chain AB residue 75 VAL Chi-restraints excluded: chain AB residue 107 ASN Chi-restraints excluded: chain AB residue 151 MET Chi-restraints excluded: chain BB residue 65 LEU Chi-restraints excluded: chain BB residue 165 TYR Chi-restraints excluded: chain BB residue 168 GLU Chi-restraints excluded: chain CB residue 19 SER Chi-restraints excluded: chain CB residue 107 ASN Chi-restraints excluded: chain DB residue 98 GLU Chi-restraints excluded: chain DB residue 165 TYR Chi-restraints excluded: chain DB residue 168 GLU Chi-restraints excluded: chain EB residue 8 LEU Chi-restraints excluded: chain EB residue 19 SER Chi-restraints excluded: chain EB residue 73 ASP Chi-restraints excluded: chain EB residue 107 ASN Chi-restraints excluded: chain EB residue 143 THR Chi-restraints excluded: chain EB residue 155 GLU Chi-restraints excluded: chain EB residue 190 GLN Chi-restraints excluded: chain FB residue 7 LYS Chi-restraints excluded: chain FB residue 168 GLU Chi-restraints excluded: chain GB residue 8 LEU Chi-restraints excluded: chain GB residue 19 SER Chi-restraints excluded: chain GB residue 73 ASP Chi-restraints excluded: chain GB residue 107 ASN Chi-restraints excluded: chain GB residue 155 GLU Chi-restraints excluded: chain HB residue 7 LYS Chi-restraints excluded: chain HB residue 65 LEU Chi-restraints excluded: chain HB residue 165 TYR Chi-restraints excluded: chain IB residue 8 LEU Chi-restraints excluded: chain IB residue 19 SER Chi-restraints excluded: chain IB residue 75 VAL Chi-restraints excluded: chain IB residue 107 ASN Chi-restraints excluded: chain IB residue 151 MET Chi-restraints excluded: chain JB residue 11 LEU Chi-restraints excluded: chain JB residue 148 LEU Chi-restraints excluded: chain JB residue 165 TYR Chi-restraints excluded: chain KB residue 8 LEU Chi-restraints excluded: chain KB residue 19 SER Chi-restraints excluded: chain KB residue 75 VAL Chi-restraints excluded: chain KB residue 78 ARG Chi-restraints excluded: chain KB residue 97 LYS Chi-restraints excluded: chain KB residue 107 ASN Chi-restraints excluded: chain KB residue 138 SER Chi-restraints excluded: chain KB residue 154 GLN Chi-restraints excluded: chain LB residue 11 LEU Chi-restraints excluded: chain LB residue 165 TYR Chi-restraints excluded: chain LB residue 171 LYS Chi-restraints excluded: chain MB residue 19 SER Chi-restraints excluded: chain MB residue 73 ASP Chi-restraints excluded: chain MB residue 97 LYS Chi-restraints excluded: chain MB residue 107 ASN Chi-restraints excluded: chain MB residue 151 MET Chi-restraints excluded: chain MB residue 155 GLU Chi-restraints excluded: chain NB residue 11 LEU Chi-restraints excluded: chain NB residue 165 TYR Chi-restraints excluded: chain NB residue 168 GLU Chi-restraints excluded: chain OB residue 8 LEU Chi-restraints excluded: chain OB residue 19 SER Chi-restraints excluded: chain OB residue 75 VAL Chi-restraints excluded: chain OB residue 107 ASN Chi-restraints excluded: chain OB residue 155 GLU Chi-restraints excluded: chain PB residue 149 MET Chi-restraints excluded: chain PB residue 168 GLU Chi-restraints excluded: chain QB residue 19 SER Chi-restraints excluded: chain QB residue 75 VAL Chi-restraints excluded: chain QB residue 97 LYS Chi-restraints excluded: chain QB residue 107 ASN Chi-restraints excluded: chain QB residue 151 MET Chi-restraints excluded: chain RB residue 11 LEU Chi-restraints excluded: chain RB residue 155 GLU Chi-restraints excluded: chain RB residue 165 TYR Chi-restraints excluded: chain SB residue 8 LEU Chi-restraints excluded: chain SB residue 19 SER Chi-restraints excluded: chain SB residue 73 ASP Chi-restraints excluded: chain SB residue 75 VAL Chi-restraints excluded: chain SB residue 78 ARG Chi-restraints excluded: chain SB residue 151 MET Chi-restraints excluded: chain SB residue 162 LEU Chi-restraints excluded: chain TB residue 11 LEU Chi-restraints excluded: chain TB residue 65 LEU Chi-restraints excluded: chain TB residue 98 GLU Chi-restraints excluded: chain TB residue 155 GLU Chi-restraints excluded: chain TB residue 165 TYR Chi-restraints excluded: chain TB residue 168 GLU Chi-restraints excluded: chain UB residue 8 LEU Chi-restraints excluded: chain UB residue 19 SER Chi-restraints excluded: chain UB residue 73 ASP Chi-restraints excluded: chain UB residue 75 VAL Chi-restraints excluded: chain UB residue 107 ASN Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1188 random chunks: chunk 1067 optimal weight: 1.9990 chunk 812 optimal weight: 1.9990 chunk 560 optimal weight: 20.0000 chunk 119 optimal weight: 7.9990 chunk 515 optimal weight: 6.9990 chunk 725 optimal weight: 7.9990 chunk 1084 optimal weight: 0.9990 chunk 1148 optimal weight: 0.0010 chunk 566 optimal weight: 7.9990 chunk 1027 optimal weight: 5.9990 chunk 309 optimal weight: 20.0000 overall best weight: 2.1994 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: S 34 GLN S 172 ASN T 121 GLN A 172 ASN ** C 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 34 GLN ** E 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 120 HIS H 147 ASN ** J 61 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 61 GLN N 41 GLN N 121 GLN O 34 GLN W 147 ASN Z 34 GLN ** AA 121 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AA 154 GLN ** BA 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** DA 34 GLN EA 120 HIS EA 121 GLN EA 147 ASN FA 34 GLN ** FA 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** HA 34 GLN IA 120 HIS IA 146 GLN JA 34 GLN ** KA 121 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** KA 147 ASN KA 154 GLN MA 120 HIS MA 147 ASN ** NA 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** OA 146 GLN OA 154 GLN ** PA 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** QA 41 GLN QA 120 HIS QA 121 GLN QA 147 ASN RA 34 GLN TA 34 GLN ** TA 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** UA 146 GLN UA 148 GLN ** VA 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** WA 148 GLN ZA 34 GLN AB 146 GLN BB 34 GLN DB 34 GLN ** DB 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** EB 41 GLN FB 34 GLN ** FB 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** GB 121 GLN ** HB 34 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** HB 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** IB 61 GLN IB 120 HIS IB 147 ASN ** JB 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** KB 147 ASN MB 120 HIS ** NB 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** OB 121 GLN ** OB 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** PB 34 GLN ** PB 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** QB 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** QB 154 GLN TB 34 GLN UB 121 GLN Total number of N/Q/H flips: 55 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8168 moved from start: 0.3192 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.034 98136 Z= 0.193 Angle : 0.508 10.549 131508 Z= 0.257 Chirality : 0.035 0.146 15372 Planarity : 0.004 0.053 16776 Dihedral : 3.925 57.703 13248 Min Nonbonded Distance : 2.209 Molprobity Statistics. All-atom Clashscore : 9.23 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.58 % Favored : 99.42 % Rotamer: Outliers : 5.55 % Allowed : 23.33 % Favored : 71.12 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 3.73 (0.07), residues: 11988 helix: 2.85 (0.04), residues: 10584 sheet: None (None), residues: 0 loop : -0.91 (0.14), residues: 1404 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.002 TRP G 105 HIS 0.004 0.001 HISUA 51 PHE 0.016 0.002 PHE T 122 TYR 0.017 0.001 TYRNB 75 ARG 0.006 0.000 ARG M 109 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 23976 Ramachandran restraints generated. 11988 Oldfield, 0 Emsley, 11988 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 23976 Ramachandran restraints generated. 11988 Oldfield, 0 Emsley, 11988 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2946 residues out of total 10584 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 579 poor density : 2367 time to evaluate : 9.130 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: S 31 GLU cc_start: 0.7734 (tp30) cc_final: 0.7456 (tp30) REVERT: T 151 MET cc_start: 0.7555 (OUTLIER) cc_final: 0.7266 (mpp) REVERT: B 155 GLU cc_start: 0.7762 (OUTLIER) cc_final: 0.7387 (mm-30) REVERT: C 31 GLU cc_start: 0.7776 (tp30) cc_final: 0.7535 (tp30) REVERT: D 73 ASP cc_start: 0.7270 (OUTLIER) cc_final: 0.7040 (m-30) REVERT: D 151 MET cc_start: 0.7462 (OUTLIER) cc_final: 0.7173 (mpm) REVERT: F 8 LEU cc_start: 0.8919 (OUTLIER) cc_final: 0.8714 (tp) REVERT: F 73 ASP cc_start: 0.7342 (OUTLIER) cc_final: 0.7105 (m-30) REVERT: F 155 GLU cc_start: 0.7695 (OUTLIER) cc_final: 0.7404 (mm-30) REVERT: I 7 LYS cc_start: 0.7674 (mmmt) cc_final: 0.7298 (mtmt) REVERT: I 165 TYR cc_start: 0.9044 (OUTLIER) cc_final: 0.8741 (m-80) REVERT: J 8 LEU cc_start: 0.8983 (OUTLIER) cc_final: 0.8777 (tp) REVERT: J 107 ASN cc_start: 0.8133 (OUTLIER) cc_final: 0.7905 (m110) REVERT: J 155 GLU cc_start: 0.7675 (OUTLIER) cc_final: 0.7417 (mm-30) REVERT: K 31 GLU cc_start: 0.7898 (tp30) cc_final: 0.7692 (tp30) REVERT: K 67 GLU cc_start: 0.7699 (mt-10) cc_final: 0.7447 (mt-10) REVERT: L 28 GLU cc_start: 0.6886 (OUTLIER) cc_final: 0.6567 (mt-10) REVERT: L 73 ASP cc_start: 0.7216 (OUTLIER) cc_final: 0.7001 (m-30) REVERT: M 39 GLU cc_start: 0.7710 (OUTLIER) cc_final: 0.7453 (pt0) REVERT: N 37 GLU cc_start: 0.6846 (mm-30) cc_final: 0.6525 (mm-30) REVERT: N 154 GLN cc_start: 0.7522 (mm-40) cc_final: 0.7203 (tp40) REVERT: N 155 GLU cc_start: 0.7744 (OUTLIER) cc_final: 0.7532 (mm-30) REVERT: P 73 ASP cc_start: 0.7252 (OUTLIER) cc_final: 0.6987 (m-30) REVERT: R 99 MET cc_start: 0.8430 (OUTLIER) cc_final: 0.8139 (mtm) REVERT: R 151 MET cc_start: 0.7503 (OUTLIER) cc_final: 0.7185 (mpm) REVERT: V 165 TYR cc_start: 0.8892 (OUTLIER) cc_final: 0.8116 (m-80) REVERT: W 8 LEU cc_start: 0.9009 (OUTLIER) cc_final: 0.8789 (tp) REVERT: W 115 MET cc_start: 0.8554 (mmt) cc_final: 0.8347 (mmp) REVERT: W 155 GLU cc_start: 0.7760 (tm-30) cc_final: 0.7517 (mm-30) REVERT: X 75 TYR cc_start: 0.8076 (m-10) cc_final: 0.7839 (m-10) REVERT: X 165 TYR cc_start: 0.9105 (OUTLIER) cc_final: 0.8901 (m-80) REVERT: Y 8 LEU cc_start: 0.9010 (OUTLIER) cc_final: 0.8753 (tp) REVERT: Y 155 GLU cc_start: 0.7744 (OUTLIER) cc_final: 0.7511 (tm-30) REVERT: Z 31 GLU cc_start: 0.7787 (tp30) cc_final: 0.7506 (tp30) REVERT: Z 165 TYR cc_start: 0.9118 (OUTLIER) cc_final: 0.8647 (m-80) REVERT: AA 8 LEU cc_start: 0.9000 (OUTLIER) cc_final: 0.8794 (tp) REVERT: AA 73 ASP cc_start: 0.7229 (OUTLIER) cc_final: 0.7024 (m-30) REVERT: AA 151 MET cc_start: 0.7508 (OUTLIER) cc_final: 0.7294 (mpt) REVERT: BA 31 GLU cc_start: 0.7920 (tp30) cc_final: 0.7650 (tp30) REVERT: BA 155 GLU cc_start: 0.7931 (OUTLIER) cc_final: 0.7345 (mp0) REVERT: BA 164 ARG cc_start: 0.8546 (mtt90) cc_final: 0.8264 (mtt90) REVERT: BA 168 GLU cc_start: 0.8537 (OUTLIER) cc_final: 0.8294 (mm-30) REVERT: CA 8 LEU cc_start: 0.8983 (OUTLIER) cc_final: 0.8769 (tp) REVERT: CA 73 ASP cc_start: 0.7207 (OUTLIER) cc_final: 0.6976 (m-30) REVERT: CA 151 MET cc_start: 0.7484 (OUTLIER) cc_final: 0.7144 (mpm) REVERT: DA 31 GLU cc_start: 0.7859 (tp30) cc_final: 0.7536 (tp30) REVERT: EA 8 LEU cc_start: 0.8944 (OUTLIER) cc_final: 0.8737 (tp) REVERT: GA 8 LEU cc_start: 0.8942 (OUTLIER) cc_final: 0.8701 (tp) REVERT: GA 73 ASP cc_start: 0.7347 (OUTLIER) cc_final: 0.7123 (m-30) REVERT: GA 155 GLU cc_start: 0.7759 (OUTLIER) cc_final: 0.7536 (mm-30) REVERT: IA 162 LEU cc_start: 0.8595 (OUTLIER) cc_final: 0.8388 (mp) REVERT: JA 31 GLU cc_start: 0.7849 (tp30) cc_final: 0.7575 (tp30) REVERT: KA 73 ASP cc_start: 0.7215 (OUTLIER) cc_final: 0.6979 (m-30) REVERT: KA 151 MET cc_start: 0.7434 (OUTLIER) cc_final: 0.6797 (mpt) REVERT: KA 155 GLU cc_start: 0.7701 (OUTLIER) cc_final: 0.7420 (mm-30) REVERT: LA 31 GLU cc_start: 0.7905 (tp30) cc_final: 0.7607 (tp30) REVERT: MA 8 LEU cc_start: 0.8968 (OUTLIER) cc_final: 0.8761 (tp) REVERT: MA 151 MET cc_start: 0.7439 (OUTLIER) cc_final: 0.7061 (mpt) REVERT: NA 7 LYS cc_start: 0.7678 (OUTLIER) cc_final: 0.7381 (mppt) REVERT: NA 31 GLU cc_start: 0.7783 (tp30) cc_final: 0.7551 (tp30) REVERT: OA 8 LEU cc_start: 0.8982 (OUTLIER) cc_final: 0.8738 (tp) REVERT: OA 99 MET cc_start: 0.8215 (mtp) cc_final: 0.8012 (mtm) REVERT: PA 75 TYR cc_start: 0.8402 (m-10) cc_final: 0.8192 (m-10) REVERT: QA 73 ASP cc_start: 0.7312 (OUTLIER) cc_final: 0.7023 (m-30) REVERT: RA 31 GLU cc_start: 0.7892 (tp30) cc_final: 0.7601 (tp30) REVERT: SA 151 MET cc_start: 0.7401 (OUTLIER) cc_final: 0.6763 (mpt) REVERT: TA 39 GLU cc_start: 0.7725 (OUTLIER) cc_final: 0.7460 (pt0) REVERT: UA 106 MET cc_start: 0.7814 (tpp) cc_final: 0.7551 (mmt) REVERT: VA 31 GLU cc_start: 0.7716 (tp30) cc_final: 0.7461 (tp30) REVERT: VA 75 TYR cc_start: 0.8275 (m-10) cc_final: 0.8066 (m-10) REVERT: YA 8 LEU cc_start: 0.8952 (OUTLIER) cc_final: 0.8730 (tp) REVERT: YA 73 ASP cc_start: 0.7238 (OUTLIER) cc_final: 0.6989 (m-30) REVERT: YA 151 MET cc_start: 0.7366 (OUTLIER) cc_final: 0.6784 (mpp) REVERT: AB 8 LEU cc_start: 0.8947 (OUTLIER) cc_final: 0.8706 (tp) REVERT: AB 73 ASP cc_start: 0.7270 (OUTLIER) cc_final: 0.7062 (m-30) REVERT: AB 106 MET cc_start: 0.7701 (tpp) cc_final: 0.7411 (OUTLIER) REVERT: BB 31 GLU cc_start: 0.7825 (tp30) cc_final: 0.7537 (tp30) REVERT: BB 65 LEU cc_start: 0.8962 (OUTLIER) cc_final: 0.8633 (tp) REVERT: BB 168 GLU cc_start: 0.8351 (OUTLIER) cc_final: 0.8062 (mm-30) REVERT: CB 73 ASP cc_start: 0.7252 (OUTLIER) cc_final: 0.7033 (m-30) REVERT: CB 106 MET cc_start: 0.7731 (tpp) cc_final: 0.7483 (tpt) REVERT: CB 158 ASP cc_start: 0.7884 (m-30) cc_final: 0.7674 (m-30) REVERT: DB 7 LYS cc_start: 0.7946 (OUTLIER) cc_final: 0.7603 (mppt) REVERT: DB 118 LYS cc_start: 0.8054 (OUTLIER) cc_final: 0.7699 (mtmm) REVERT: EB 8 LEU cc_start: 0.8995 (OUTLIER) cc_final: 0.8792 (tp) REVERT: EB 155 GLU cc_start: 0.7871 (OUTLIER) cc_final: 0.7405 (mm-30) REVERT: EB 190 GLN cc_start: 0.8103 (OUTLIER) cc_final: 0.7209 (mm110) REVERT: FB 7 LYS cc_start: 0.7824 (OUTLIER) cc_final: 0.7538 (mppt) REVERT: GB 8 LEU cc_start: 0.9043 (OUTLIER) cc_final: 0.8827 (tp) REVERT: GB 73 ASP cc_start: 0.7305 (OUTLIER) cc_final: 0.7081 (m-30) REVERT: HB 65 LEU cc_start: 0.8898 (OUTLIER) cc_final: 0.8674 (tp) REVERT: HB 168 GLU cc_start: 0.8388 (OUTLIER) cc_final: 0.8166 (mm-30) REVERT: IB 8 LEU cc_start: 0.8946 (OUTLIER) cc_final: 0.8730 (tp) REVERT: IB 73 ASP cc_start: 0.7254 (OUTLIER) cc_final: 0.6991 (m-30) REVERT: IB 147 ASN cc_start: 0.7860 (p0) cc_final: 0.7595 (p0) REVERT: IB 151 MET cc_start: 0.7375 (OUTLIER) cc_final: 0.7063 (mpp) REVERT: JB 165 TYR cc_start: 0.8995 (OUTLIER) cc_final: 0.7832 (t80) REVERT: KB 8 LEU cc_start: 0.8990 (OUTLIER) cc_final: 0.8754 (tp) REVERT: KB 73 ASP cc_start: 0.7298 (OUTLIER) cc_final: 0.7060 (m-30) REVERT: KB 151 MET cc_start: 0.7334 (mpm) cc_final: 0.7085 (mpt) REVERT: KB 154 GLN cc_start: 0.7632 (OUTLIER) cc_final: 0.7341 (tp-100) REVERT: LB 168 GLU cc_start: 0.8422 (OUTLIER) cc_final: 0.8180 (mp0) REVERT: MB 49 ARG cc_start: 0.8532 (ttm110) cc_final: 0.8229 (ttm-80) REVERT: MB 73 ASP cc_start: 0.7297 (OUTLIER) cc_final: 0.7060 (m-30) REVERT: MB 104 LYS cc_start: 0.8163 (ttpt) cc_final: 0.7919 (ttmt) REVERT: MB 119 GLU cc_start: 0.7627 (tt0) cc_final: 0.7425 (tt0) REVERT: MB 151 MET cc_start: 0.7470 (OUTLIER) cc_final: 0.7190 (mpp) REVERT: MB 162 LEU cc_start: 0.8444 (OUTLIER) cc_final: 0.8228 (mt) REVERT: NB 75 TYR cc_start: 0.8472 (m-10) cc_final: 0.8040 (m-10) REVERT: NB 148 LEU cc_start: 0.8780 (OUTLIER) cc_final: 0.8465 (tm) REVERT: OB 8 LEU cc_start: 0.9029 (OUTLIER) cc_final: 0.8823 (tp) REVERT: OB 73 ASP cc_start: 0.7324 (OUTLIER) cc_final: 0.7049 (m-30) REVERT: OB 151 MET cc_start: 0.7558 (OUTLIER) cc_final: 0.7240 (mpp) REVERT: OB 154 GLN cc_start: 0.7599 (mm-40) cc_final: 0.7282 (tp-100) REVERT: OB 155 GLU cc_start: 0.7699 (OUTLIER) cc_final: 0.7487 (mm-30) REVERT: PB 31 GLU cc_start: 0.7785 (tp30) cc_final: 0.7496 (tp30) REVERT: PB 34 GLN cc_start: 0.8086 (OUTLIER) cc_final: 0.7422 (mp-120) REVERT: PB 165 TYR cc_start: 0.9065 (OUTLIER) cc_final: 0.8840 (m-80) REVERT: QB 35 LYS cc_start: 0.8531 (mttt) cc_final: 0.8323 (mttp) REVERT: QB 73 ASP cc_start: 0.7329 (OUTLIER) cc_final: 0.7085 (m-30) REVERT: QB 154 GLN cc_start: 0.7344 (OUTLIER) cc_final: 0.6826 (pt0) REVERT: RB 31 GLU cc_start: 0.7885 (tp30) cc_final: 0.7642 (tp30) REVERT: RB 168 GLU cc_start: 0.8349 (OUTLIER) cc_final: 0.8148 (mp0) REVERT: SB 8 LEU cc_start: 0.8960 (OUTLIER) cc_final: 0.8711 (tp) REVERT: SB 35 LYS cc_start: 0.8562 (mttt) cc_final: 0.8359 (mttp) REVERT: SB 73 ASP cc_start: 0.7184 (OUTLIER) cc_final: 0.6955 (m-30) REVERT: TB 98 GLU cc_start: 0.8002 (OUTLIER) cc_final: 0.7739 (tt0) REVERT: TB 168 GLU cc_start: 0.8439 (OUTLIER) cc_final: 0.8157 (mm-30) REVERT: UB 8 LEU cc_start: 0.8961 (OUTLIER) cc_final: 0.8722 (tp) REVERT: UB 71 ARG cc_start: 0.8588 (mmt90) cc_final: 0.8109 (mpt180) REVERT: UB 73 ASP cc_start: 0.7321 (OUTLIER) cc_final: 0.7107 (m-30) REVERT: UB 104 LYS cc_start: 0.8100 (OUTLIER) cc_final: 0.7675 (ttpt) REVERT: UB 136 MET cc_start: 0.8772 (mtp) cc_final: 0.8524 (mtm) outliers start: 579 outliers final: 205 residues processed: 2610 average time/residue: 1.7417 time to fit residues: 6135.9343 Evaluate side-chains 2570 residues out of total 10584 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 297 poor density : 2273 time to evaluate : 8.592 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain S residue 148 LEU Chi-restraints excluded: chain S residue 165 TYR Chi-restraints excluded: chain S residue 168 GLU Chi-restraints excluded: chain S residue 171 LYS Chi-restraints excluded: chain T residue 19 SER Chi-restraints excluded: chain T residue 75 VAL Chi-restraints excluded: chain T residue 97 LYS Chi-restraints excluded: chain T residue 151 MET Chi-restraints excluded: chain T residue 155 GLU Chi-restraints excluded: chain A residue 168 GLU Chi-restraints excluded: chain B residue 19 SER Chi-restraints excluded: chain B residue 75 VAL Chi-restraints excluded: chain B residue 97 LYS Chi-restraints excluded: chain B residue 107 ASN Chi-restraints excluded: chain B residue 155 GLU Chi-restraints excluded: chain B residue 162 LEU Chi-restraints excluded: chain C residue 168 GLU Chi-restraints excluded: chain D residue 19 SER Chi-restraints excluded: chain D residue 73 ASP Chi-restraints excluded: chain D residue 75 VAL Chi-restraints excluded: chain D residue 138 SER Chi-restraints excluded: chain D residue 151 MET Chi-restraints excluded: chain E residue 39 GLU Chi-restraints excluded: chain E residue 168 GLU Chi-restraints excluded: chain F residue 8 LEU Chi-restraints excluded: chain F residue 19 SER Chi-restraints excluded: chain F residue 73 ASP Chi-restraints excluded: chain F residue 107 ASN Chi-restraints excluded: chain F residue 155 GLU Chi-restraints excluded: chain G residue 165 TYR Chi-restraints excluded: chain G residue 168 GLU Chi-restraints excluded: chain H residue 19 SER Chi-restraints excluded: chain H residue 73 ASP Chi-restraints excluded: chain H residue 75 VAL Chi-restraints excluded: chain H residue 107 ASN Chi-restraints excluded: chain I residue 165 TYR Chi-restraints excluded: chain I residue 168 GLU Chi-restraints excluded: chain I residue 171 LYS Chi-restraints excluded: chain J residue 8 LEU Chi-restraints excluded: chain J residue 19 SER Chi-restraints excluded: chain J residue 73 ASP Chi-restraints excluded: chain J residue 75 VAL Chi-restraints excluded: chain J residue 107 ASN Chi-restraints excluded: chain J residue 143 THR Chi-restraints excluded: chain J residue 155 GLU Chi-restraints excluded: chain J residue 156 MET Chi-restraints excluded: chain J residue 162 LEU Chi-restraints excluded: chain K residue 39 GLU Chi-restraints excluded: chain L residue 19 SER Chi-restraints excluded: chain L residue 28 GLU Chi-restraints excluded: chain L residue 42 LYS Chi-restraints excluded: chain L residue 73 ASP Chi-restraints excluded: chain L residue 97 LYS Chi-restraints excluded: chain L residue 107 ASN Chi-restraints excluded: chain L residue 138 SER Chi-restraints excluded: chain L residue 155 GLU Chi-restraints excluded: chain M residue 39 GLU Chi-restraints excluded: chain M residue 65 LEU Chi-restraints excluded: chain M residue 165 TYR Chi-restraints excluded: chain M residue 168 GLU Chi-restraints excluded: chain N residue 19 SER Chi-restraints excluded: chain N residue 26 ASP Chi-restraints excluded: chain N residue 85 MET Chi-restraints excluded: chain N residue 97 LYS Chi-restraints excluded: chain N residue 155 GLU Chi-restraints excluded: chain O residue 165 TYR Chi-restraints excluded: chain O residue 168 GLU Chi-restraints excluded: chain P residue 19 SER Chi-restraints excluded: chain P residue 73 ASP Chi-restraints excluded: chain P residue 107 ASN Chi-restraints excluded: chain P residue 162 LEU Chi-restraints excluded: chain Q residue 165 TYR Chi-restraints excluded: chain Q residue 168 GLU Chi-restraints excluded: chain R residue 19 SER Chi-restraints excluded: chain R residue 99 MET Chi-restraints excluded: chain R residue 151 MET Chi-restraints excluded: chain V residue 11 LEU Chi-restraints excluded: chain V residue 165 TYR Chi-restraints excluded: chain V residue 168 GLU Chi-restraints excluded: chain W residue 8 LEU Chi-restraints excluded: chain W residue 19 SER Chi-restraints excluded: chain W residue 73 ASP Chi-restraints excluded: chain W residue 97 LYS Chi-restraints excluded: chain W residue 107 ASN Chi-restraints excluded: chain X residue 65 LEU Chi-restraints excluded: chain X residue 165 TYR Chi-restraints excluded: chain X residue 168 GLU Chi-restraints excluded: chain Y residue 8 LEU Chi-restraints excluded: chain Y residue 19 SER Chi-restraints excluded: chain Y residue 97 LYS Chi-restraints excluded: chain Y residue 107 ASN Chi-restraints excluded: chain Y residue 155 GLU Chi-restraints excluded: chain Z residue 165 TYR Chi-restraints excluded: chain Z residue 168 GLU Chi-restraints excluded: chain AA residue 8 LEU Chi-restraints excluded: chain AA residue 19 SER Chi-restraints excluded: chain AA residue 73 ASP Chi-restraints excluded: chain AA residue 107 ASN Chi-restraints excluded: chain AA residue 151 MET Chi-restraints excluded: chain AA residue 162 LEU Chi-restraints excluded: chain BA residue 30 THR Chi-restraints excluded: chain BA residue 39 GLU Chi-restraints excluded: chain BA residue 155 GLU Chi-restraints excluded: chain BA residue 165 TYR Chi-restraints excluded: chain BA residue 168 GLU Chi-restraints excluded: chain CA residue 8 LEU Chi-restraints excluded: chain CA residue 19 SER Chi-restraints excluded: chain CA residue 73 ASP Chi-restraints excluded: chain CA residue 75 VAL Chi-restraints excluded: chain CA residue 151 MET Chi-restraints excluded: chain DA residue 148 LEU Chi-restraints excluded: chain DA residue 150 HIS Chi-restraints excluded: chain DA residue 168 GLU Chi-restraints excluded: chain EA residue 8 LEU Chi-restraints excluded: chain EA residue 19 SER Chi-restraints excluded: chain EA residue 90 LYS Chi-restraints excluded: chain EA residue 97 LYS Chi-restraints excluded: chain EA residue 155 GLU Chi-restraints excluded: chain GA residue 8 LEU Chi-restraints excluded: chain GA residue 19 SER Chi-restraints excluded: chain GA residue 73 ASP Chi-restraints excluded: chain GA residue 75 VAL Chi-restraints excluded: chain GA residue 97 LYS Chi-restraints excluded: chain GA residue 107 ASN Chi-restraints excluded: chain GA residue 155 GLU Chi-restraints excluded: chain HA residue 165 TYR Chi-restraints excluded: chain HA residue 168 GLU Chi-restraints excluded: chain IA residue 19 SER Chi-restraints excluded: chain IA residue 107 ASN Chi-restraints excluded: chain IA residue 162 LEU Chi-restraints excluded: chain JA residue 59 ILE Chi-restraints excluded: chain JA residue 165 TYR Chi-restraints excluded: chain JA residue 168 GLU Chi-restraints excluded: chain KA residue 8 LEU Chi-restraints excluded: chain KA residue 19 SER Chi-restraints excluded: chain KA residue 73 ASP Chi-restraints excluded: chain KA residue 75 VAL Chi-restraints excluded: chain KA residue 107 ASN Chi-restraints excluded: chain KA residue 151 MET Chi-restraints excluded: chain KA residue 155 GLU Chi-restraints excluded: chain KA residue 162 LEU Chi-restraints excluded: chain LA residue 165 TYR Chi-restraints excluded: chain LA residue 168 GLU Chi-restraints excluded: chain MA residue 8 LEU Chi-restraints excluded: chain MA residue 19 SER Chi-restraints excluded: chain MA residue 97 LYS Chi-restraints excluded: chain MA residue 107 ASN Chi-restraints excluded: chain MA residue 151 MET Chi-restraints excluded: chain NA residue 7 LYS Chi-restraints excluded: chain NA residue 39 GLU Chi-restraints excluded: chain NA residue 59 ILE Chi-restraints excluded: chain NA residue 150 HIS Chi-restraints excluded: chain NA residue 165 TYR Chi-restraints excluded: chain NA residue 168 GLU Chi-restraints excluded: chain OA residue 8 LEU Chi-restraints excluded: chain OA residue 19 SER Chi-restraints excluded: chain OA residue 75 VAL Chi-restraints excluded: chain OA residue 107 ASN Chi-restraints excluded: chain OA residue 162 LEU Chi-restraints excluded: chain PA residue 39 GLU Chi-restraints excluded: chain PA residue 168 GLU Chi-restraints excluded: chain QA residue 19 SER Chi-restraints excluded: chain QA residue 41 GLN Chi-restraints excluded: chain QA residue 73 ASP Chi-restraints excluded: chain QA residue 75 VAL Chi-restraints excluded: chain QA residue 107 ASN Chi-restraints excluded: chain QA residue 156 MET Chi-restraints excluded: chain QA residue 195 LEU Chi-restraints excluded: chain RA residue 168 GLU Chi-restraints excluded: chain SA residue 19 SER Chi-restraints excluded: chain SA residue 92 MET Chi-restraints excluded: chain SA residue 151 MET Chi-restraints excluded: chain SA residue 162 LEU Chi-restraints excluded: chain TA residue 39 GLU Chi-restraints excluded: chain TA residue 165 TYR Chi-restraints excluded: chain TA residue 168 GLU Chi-restraints excluded: chain UA residue 19 SER Chi-restraints excluded: chain UA residue 107 ASN Chi-restraints excluded: chain VA residue 165 TYR Chi-restraints excluded: chain VA residue 168 GLU Chi-restraints excluded: chain WA residue 19 SER Chi-restraints excluded: chain WA residue 26 ASP Chi-restraints excluded: chain WA residue 75 VAL Chi-restraints excluded: chain WA residue 90 LYS Chi-restraints excluded: chain WA residue 97 LYS Chi-restraints excluded: chain WA residue 107 ASN Chi-restraints excluded: chain XA residue 165 TYR Chi-restraints excluded: chain XA residue 168 GLU Chi-restraints excluded: chain YA residue 8 LEU Chi-restraints excluded: chain YA residue 19 SER Chi-restraints excluded: chain YA residue 73 ASP Chi-restraints excluded: chain YA residue 75 VAL Chi-restraints excluded: chain YA residue 85 MET Chi-restraints excluded: chain YA residue 97 LYS Chi-restraints excluded: chain YA residue 107 ASN Chi-restraints excluded: chain YA residue 151 MET Chi-restraints excluded: chain YA residue 156 MET Chi-restraints excluded: chain ZA residue 11 LEU Chi-restraints excluded: chain ZA residue 165 TYR Chi-restraints excluded: chain ZA residue 168 GLU Chi-restraints excluded: chain AB residue 8 LEU Chi-restraints excluded: chain AB residue 19 SER Chi-restraints excluded: chain AB residue 26 ASP Chi-restraints excluded: chain AB residue 73 ASP Chi-restraints excluded: chain AB residue 75 VAL Chi-restraints excluded: chain AB residue 107 ASN Chi-restraints excluded: chain BB residue 39 GLU Chi-restraints excluded: chain BB residue 65 LEU Chi-restraints excluded: chain BB residue 165 TYR Chi-restraints excluded: chain BB residue 168 GLU Chi-restraints excluded: chain CB residue 19 SER Chi-restraints excluded: chain CB residue 26 ASP Chi-restraints excluded: chain CB residue 73 ASP Chi-restraints excluded: chain CB residue 97 LYS Chi-restraints excluded: chain CB residue 107 ASN Chi-restraints excluded: chain DB residue 7 LYS Chi-restraints excluded: chain DB residue 118 LYS Chi-restraints excluded: chain DB residue 165 TYR Chi-restraints excluded: chain DB residue 168 GLU Chi-restraints excluded: chain EB residue 8 LEU Chi-restraints excluded: chain EB residue 19 SER Chi-restraints excluded: chain EB residue 75 VAL Chi-restraints excluded: chain EB residue 155 GLU Chi-restraints excluded: chain EB residue 190 GLN Chi-restraints excluded: chain FB residue 7 LYS Chi-restraints excluded: chain FB residue 168 GLU Chi-restraints excluded: chain GB residue 8 LEU Chi-restraints excluded: chain GB residue 19 SER Chi-restraints excluded: chain GB residue 73 ASP Chi-restraints excluded: chain GB residue 107 ASN Chi-restraints excluded: chain HB residue 65 LEU Chi-restraints excluded: chain HB residue 168 GLU Chi-restraints excluded: chain IB residue 8 LEU Chi-restraints excluded: chain IB residue 19 SER Chi-restraints excluded: chain IB residue 73 ASP Chi-restraints excluded: chain IB residue 75 VAL Chi-restraints excluded: chain IB residue 97 LYS Chi-restraints excluded: chain IB residue 151 MET Chi-restraints excluded: chain IB residue 162 LEU Chi-restraints excluded: chain JB residue 11 LEU Chi-restraints excluded: chain JB residue 165 TYR Chi-restraints excluded: chain KB residue 8 LEU Chi-restraints excluded: chain KB residue 19 SER Chi-restraints excluded: chain KB residue 73 ASP Chi-restraints excluded: chain KB residue 75 VAL Chi-restraints excluded: chain KB residue 107 ASN Chi-restraints excluded: chain KB residue 154 GLN Chi-restraints excluded: chain KB residue 156 MET Chi-restraints excluded: chain LB residue 11 LEU Chi-restraints excluded: chain LB residue 165 TYR Chi-restraints excluded: chain LB residue 168 GLU Chi-restraints excluded: chain MB residue 19 SER Chi-restraints excluded: chain MB residue 73 ASP Chi-restraints excluded: chain MB residue 97 LYS Chi-restraints excluded: chain MB residue 151 MET Chi-restraints excluded: chain MB residue 162 LEU Chi-restraints excluded: chain NB residue 148 LEU Chi-restraints excluded: chain NB residue 165 TYR Chi-restraints excluded: chain OB residue 8 LEU Chi-restraints excluded: chain OB residue 19 SER Chi-restraints excluded: chain OB residue 73 ASP Chi-restraints excluded: chain OB residue 75 VAL Chi-restraints excluded: chain OB residue 97 LYS Chi-restraints excluded: chain OB residue 107 ASN Chi-restraints excluded: chain OB residue 151 MET Chi-restraints excluded: chain OB residue 155 GLU Chi-restraints excluded: chain OB residue 162 LEU Chi-restraints excluded: chain PB residue 34 GLN Chi-restraints excluded: chain PB residue 165 TYR Chi-restraints excluded: chain PB residue 168 GLU Chi-restraints excluded: chain QB residue 19 SER Chi-restraints excluded: chain QB residue 73 ASP Chi-restraints excluded: chain QB residue 75 VAL Chi-restraints excluded: chain QB residue 97 LYS Chi-restraints excluded: chain QB residue 154 GLN Chi-restraints excluded: chain RB residue 11 LEU Chi-restraints excluded: chain RB residue 149 MET Chi-restraints excluded: chain RB residue 165 TYR Chi-restraints excluded: chain RB residue 168 GLU Chi-restraints excluded: chain SB residue 8 LEU Chi-restraints excluded: chain SB residue 19 SER Chi-restraints excluded: chain SB residue 73 ASP Chi-restraints excluded: chain SB residue 75 VAL Chi-restraints excluded: chain SB residue 78 ARG Chi-restraints excluded: chain SB residue 97 LYS Chi-restraints excluded: chain SB residue 162 LEU Chi-restraints excluded: chain TB residue 65 LEU Chi-restraints excluded: chain TB residue 98 GLU Chi-restraints excluded: chain TB residue 165 TYR Chi-restraints excluded: chain TB residue 168 GLU Chi-restraints excluded: chain UB residue 8 LEU Chi-restraints excluded: chain UB residue 19 SER Chi-restraints excluded: chain UB residue 73 ASP Chi-restraints excluded: chain UB residue 75 VAL Chi-restraints excluded: chain UB residue 104 LYS Chi-restraints excluded: chain UB residue 107 ASN Chi-restraints excluded: chain UB residue 162 LEU Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1188 random chunks: chunk 956 optimal weight: 7.9990 chunk 651 optimal weight: 0.8980 chunk 16 optimal weight: 8.9990 chunk 855 optimal weight: 8.9990 chunk 473 optimal weight: 7.9990 chunk 979 optimal weight: 5.9990 chunk 793 optimal weight: 6.9990 chunk 1 optimal weight: 9.9990 chunk 586 optimal weight: 10.0000 chunk 1030 optimal weight: 7.9990 chunk 289 optimal weight: 8.9990 overall best weight: 5.9788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: S 34 GLN ** T 121 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 148 GLN ** A 34 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 147 ASN C 34 GLN ** C 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 121 GLN D 148 GLN ** E 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 120 HIS ** F 121 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 146 GLN J 147 ASN L 61 GLN N 121 GLN O 34 GLN P 41 GLN R 41 GLN ** V 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 41 GLN Z 34 GLN AA 121 GLN AA 154 GLN ** BA 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** DA 34 GLN EA 61 GLN ** EA 121 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** FA 34 GLN ** FA 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** GA 147 ASN HA 34 GLN IA 41 GLN IA 120 HIS IA 146 GLN KA 121 GLN KA 148 GLN MA 120 HIS MA 121 GLN MA 148 GLN ** NA 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** PA 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** QA 120 HIS QA 148 GLN RA 34 GLN ** SA 121 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** SA 148 GLN TA 34 GLN ** TA 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** UA 146 GLN ** VA 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** WA 148 GLN ** YA 121 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ZA 34 GLN AB 146 GLN BB 34 GLN DB 34 GLN ** DB 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** FB 34 GLN ** FB 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** HB 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** IB 61 GLN IB 120 HIS ** JB 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** KB 146 GLN KB 147 ASN LB 34 GLN MB 120 HIS NB 34 GLN ** NB 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** OB 121 GLN OB 146 GLN PB 34 GLN PB 172 ASN QB 146 GLN QB 147 ASN QB 154 GLN UB 121 GLN UB 146 GLN Total number of N/Q/H flips: 59 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8243 moved from start: 0.3449 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.049 98136 Z= 0.387 Angle : 0.602 9.876 131508 Z= 0.305 Chirality : 0.040 0.142 15372 Planarity : 0.004 0.056 16776 Dihedral : 3.934 55.389 13242 Min Nonbonded Distance : 2.141 Molprobity Statistics. All-atom Clashscore : 9.71 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.61 % Favored : 99.39 % Rotamer: Outliers : 5.89 % Allowed : 24.04 % Favored : 70.07 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 3.40 (0.07), residues: 11988 helix: 2.61 (0.04), residues: 10584 sheet: None (None), residues: 0 loop : -0.83 (0.14), residues: 1404 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.002 TRPDB 105 HIS 0.006 0.002 HISMB 7 PHE 0.022 0.002 PHE Y 122 TYR 0.023 0.002 TYRFB 75 ARG 0.006 0.001 ARGOA 49 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 23976 Ramachandran restraints generated. 11988 Oldfield, 0 Emsley, 11988 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 23976 Ramachandran restraints generated. 11988 Oldfield, 0 Emsley, 11988 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2957 residues out of total 10584 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 615 poor density : 2342 time to evaluate : 8.757 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: S 31 GLU cc_start: 0.7761 (tp30) cc_final: 0.7472 (tp30) REVERT: T 147 ASN cc_start: 0.7854 (p0) cc_final: 0.7645 (p0) REVERT: T 151 MET cc_start: 0.7560 (OUTLIER) cc_final: 0.7208 (mpp) REVERT: B 155 GLU cc_start: 0.7811 (OUTLIER) cc_final: 0.7606 (tm-30) REVERT: C 31 GLU cc_start: 0.7807 (tp30) cc_final: 0.7514 (tp30) REVERT: D 73 ASP cc_start: 0.7303 (OUTLIER) cc_final: 0.7067 (m-30) REVERT: D 151 MET cc_start: 0.7482 (OUTLIER) cc_final: 0.7211 (mpm) REVERT: E 165 TYR cc_start: 0.9079 (OUTLIER) cc_final: 0.8859 (m-80) REVERT: F 8 LEU cc_start: 0.8953 (OUTLIER) cc_final: 0.8735 (tp) REVERT: F 73 ASP cc_start: 0.7385 (OUTLIER) cc_final: 0.7119 (m-30) REVERT: F 155 GLU cc_start: 0.7715 (OUTLIER) cc_final: 0.7496 (mm-30) REVERT: G 31 GLU cc_start: 0.7959 (tp30) cc_final: 0.7557 (tp30) REVERT: H 119 GLU cc_start: 0.7525 (OUTLIER) cc_final: 0.7177 (mt-10) REVERT: H 147 ASN cc_start: 0.7879 (p0) cc_final: 0.7645 (p0) REVERT: H 151 MET cc_start: 0.7528 (OUTLIER) cc_final: 0.7146 (mpp) REVERT: I 7 LYS cc_start: 0.7813 (mmmt) cc_final: 0.7405 (mtmt) REVERT: I 31 GLU cc_start: 0.7901 (tp30) cc_final: 0.7696 (tp30) REVERT: I 165 TYR cc_start: 0.9071 (OUTLIER) cc_final: 0.8757 (m-80) REVERT: J 8 LEU cc_start: 0.8999 (OUTLIER) cc_final: 0.8766 (tp) REVERT: J 155 GLU cc_start: 0.7746 (OUTLIER) cc_final: 0.7449 (tm-30) REVERT: J 156 MET cc_start: 0.8420 (OUTLIER) cc_final: 0.8150 (mmm) REVERT: L 28 GLU cc_start: 0.6897 (OUTLIER) cc_final: 0.6593 (mt-10) REVERT: M 39 GLU cc_start: 0.7733 (OUTLIER) cc_final: 0.7395 (pt0) REVERT: N 119 GLU cc_start: 0.7534 (OUTLIER) cc_final: 0.7195 (mt-10) REVERT: N 154 GLN cc_start: 0.7662 (mm-40) cc_final: 0.7346 (tp40) REVERT: N 155 GLU cc_start: 0.7747 (OUTLIER) cc_final: 0.7474 (tm-30) REVERT: P 73 ASP cc_start: 0.7300 (OUTLIER) cc_final: 0.7036 (m-30) REVERT: R 99 MET cc_start: 0.8418 (OUTLIER) cc_final: 0.8141 (mtm) REVERT: V 165 TYR cc_start: 0.8974 (OUTLIER) cc_final: 0.8150 (m-80) REVERT: W 115 MET cc_start: 0.8594 (mmt) cc_final: 0.8356 (mmp) REVERT: Y 104 LYS cc_start: 0.8291 (ttpt) cc_final: 0.8087 (ttpt) REVERT: Y 155 GLU cc_start: 0.7767 (OUTLIER) cc_final: 0.7508 (tm-30) REVERT: Z 31 GLU cc_start: 0.7848 (tp30) cc_final: 0.7481 (tp30) REVERT: Z 165 TYR cc_start: 0.9161 (OUTLIER) cc_final: 0.8735 (m-80) REVERT: AA 8 LEU cc_start: 0.8999 (OUTLIER) cc_final: 0.8744 (tp) REVERT: AA 73 ASP cc_start: 0.7287 (OUTLIER) cc_final: 0.7076 (m-30) REVERT: AA 104 LYS cc_start: 0.8223 (ttpt) cc_final: 0.8018 (ttmt) REVERT: AA 155 GLU cc_start: 0.7606 (OUTLIER) cc_final: 0.7388 (mm-30) REVERT: AA 156 MET cc_start: 0.8324 (mmt) cc_final: 0.8091 (mmm) REVERT: BA 31 GLU cc_start: 0.7927 (tp30) cc_final: 0.7604 (tp30) REVERT: BA 155 GLU cc_start: 0.7965 (OUTLIER) cc_final: 0.7379 (mp0) REVERT: BA 168 GLU cc_start: 0.8551 (OUTLIER) cc_final: 0.8242 (mp0) REVERT: CA 8 LEU cc_start: 0.9025 (OUTLIER) cc_final: 0.8777 (tp) REVERT: CA 73 ASP cc_start: 0.7234 (OUTLIER) cc_final: 0.6993 (m-30) REVERT: DA 31 GLU cc_start: 0.7867 (tp30) cc_final: 0.7591 (tp30) REVERT: EA 8 LEU cc_start: 0.9004 (OUTLIER) cc_final: 0.8755 (tp) REVERT: EA 119 GLU cc_start: 0.7666 (OUTLIER) cc_final: 0.7154 (mt-10) REVERT: GA 8 LEU cc_start: 0.8991 (OUTLIER) cc_final: 0.8744 (tp) REVERT: GA 73 ASP cc_start: 0.7408 (OUTLIER) cc_final: 0.7189 (m-30) REVERT: GA 155 GLU cc_start: 0.7769 (OUTLIER) cc_final: 0.7529 (tm-30) REVERT: IA 162 LEU cc_start: 0.8623 (OUTLIER) cc_final: 0.8366 (mp) REVERT: JA 31 GLU cc_start: 0.7889 (tp30) cc_final: 0.7604 (tp30) REVERT: KA 73 ASP cc_start: 0.7345 (OUTLIER) cc_final: 0.7125 (m-30) REVERT: KA 151 MET cc_start: 0.7451 (OUTLIER) cc_final: 0.6964 (mpt) REVERT: LA 31 GLU cc_start: 0.7876 (tp30) cc_final: 0.7628 (tp30) REVERT: MA 8 LEU cc_start: 0.9049 (OUTLIER) cc_final: 0.8781 (tp) REVERT: MA 45 MET cc_start: 0.7750 (mmp) cc_final: 0.7542 (mmm) REVERT: MA 151 MET cc_start: 0.7487 (OUTLIER) cc_final: 0.7152 (mpt) REVERT: NA 7 LYS cc_start: 0.7955 (OUTLIER) cc_final: 0.7612 (mtmt) REVERT: NA 31 GLU cc_start: 0.7808 (tp30) cc_final: 0.7476 (tp30) REVERT: OA 8 LEU cc_start: 0.9012 (OUTLIER) cc_final: 0.8744 (tp) REVERT: OA 73 ASP cc_start: 0.7407 (OUTLIER) cc_final: 0.7181 (m-30) REVERT: QA 73 ASP cc_start: 0.7355 (OUTLIER) cc_final: 0.7083 (m-30) REVERT: RA 31 GLU cc_start: 0.7917 (tp30) cc_final: 0.7702 (tp30) REVERT: SA 73 ASP cc_start: 0.7360 (OUTLIER) cc_final: 0.7086 (m-30) REVERT: SA 147 ASN cc_start: 0.7530 (m110) cc_final: 0.7295 (p0) REVERT: SA 151 MET cc_start: 0.7430 (OUTLIER) cc_final: 0.6843 (mpt) REVERT: TA 39 GLU cc_start: 0.7718 (OUTLIER) cc_final: 0.7451 (pt0) REVERT: UA 106 MET cc_start: 0.7976 (tpp) cc_final: 0.7739 (mmt) REVERT: UA 155 GLU cc_start: 0.7571 (OUTLIER) cc_final: 0.7242 (mm-30) REVERT: VA 31 GLU cc_start: 0.7816 (tp30) cc_final: 0.7458 (tp30) REVERT: VA 98 GLU cc_start: 0.8025 (OUTLIER) cc_final: 0.7705 (tt0) REVERT: YA 8 LEU cc_start: 0.8936 (OUTLIER) cc_final: 0.8683 (tp) REVERT: YA 73 ASP cc_start: 0.7258 (OUTLIER) cc_final: 0.7011 (m-30) REVERT: YA 151 MET cc_start: 0.7464 (OUTLIER) cc_final: 0.6870 (mpt) REVERT: ZA 155 GLU cc_start: 0.7847 (OUTLIER) cc_final: 0.7374 (mp0) REVERT: AB 106 MET cc_start: 0.7867 (tpp) cc_final: 0.7616 (mmt) REVERT: AB 151 MET cc_start: 0.7458 (mpm) cc_final: 0.7231 (mpt) REVERT: AB 162 LEU cc_start: 0.8579 (OUTLIER) cc_final: 0.8330 (mp) REVERT: BB 31 GLU cc_start: 0.7865 (tp30) cc_final: 0.7536 (tp30) REVERT: BB 65 LEU cc_start: 0.8995 (OUTLIER) cc_final: 0.8697 (tp) REVERT: CB 106 MET cc_start: 0.7849 (tpp) cc_final: 0.7596 (tpt) REVERT: EB 8 LEU cc_start: 0.9012 (OUTLIER) cc_final: 0.8776 (tp) REVERT: EB 45 MET cc_start: 0.7808 (mmp) cc_final: 0.7605 (mmm) REVERT: EB 155 GLU cc_start: 0.7930 (OUTLIER) cc_final: 0.7499 (mm-30) REVERT: EB 190 GLN cc_start: 0.8095 (OUTLIER) cc_final: 0.7195 (mm110) REVERT: GB 8 LEU cc_start: 0.9095 (OUTLIER) cc_final: 0.8863 (tp) REVERT: GB 45 MET cc_start: 0.7560 (tpp) cc_final: 0.6989 (mpp) REVERT: GB 73 ASP cc_start: 0.7354 (OUTLIER) cc_final: 0.7143 (m-30) REVERT: GB 151 MET cc_start: 0.7538 (OUTLIER) cc_final: 0.7314 (mpt) REVERT: HB 31 GLU cc_start: 0.7856 (tp30) cc_final: 0.7501 (tp30) REVERT: HB 65 LEU cc_start: 0.8902 (OUTLIER) cc_final: 0.8653 (tp) REVERT: IB 73 ASP cc_start: 0.7388 (OUTLIER) cc_final: 0.7133 (m-30) REVERT: IB 147 ASN cc_start: 0.7909 (p0) cc_final: 0.7562 (p0) REVERT: IB 151 MET cc_start: 0.7469 (OUTLIER) cc_final: 0.7031 (mpp) REVERT: JB 31 GLU cc_start: 0.7950 (tp30) cc_final: 0.7742 (tp30) REVERT: JB 165 TYR cc_start: 0.9046 (OUTLIER) cc_final: 0.7886 (t80) REVERT: KB 8 LEU cc_start: 0.9020 (OUTLIER) cc_final: 0.8748 (tp) REVERT: KB 42 LYS cc_start: 0.8213 (mttm) cc_final: 0.7953 (mttp) REVERT: LB 168 GLU cc_start: 0.8460 (OUTLIER) cc_final: 0.8173 (mp0) REVERT: MB 73 ASP cc_start: 0.7361 (OUTLIER) cc_final: 0.7144 (m-30) REVERT: MB 119 GLU cc_start: 0.7716 (tt0) cc_final: 0.7509 (tt0) REVERT: NB 148 LEU cc_start: 0.8793 (OUTLIER) cc_final: 0.8444 (tm) REVERT: OB 8 LEU cc_start: 0.9059 (OUTLIER) cc_final: 0.8843 (tp) REVERT: OB 73 ASP cc_start: 0.7368 (OUTLIER) cc_final: 0.7085 (m-30) REVERT: OB 104 LYS cc_start: 0.8265 (ttpt) cc_final: 0.8026 (ttmt) REVERT: OB 154 GLN cc_start: 0.7639 (mm-40) cc_final: 0.7326 (tp-100) REVERT: PB 31 GLU cc_start: 0.7782 (tp30) cc_final: 0.7334 (tp30) REVERT: PB 165 TYR cc_start: 0.9111 (OUTLIER) cc_final: 0.8794 (m-80) REVERT: QB 35 LYS cc_start: 0.8592 (mttt) cc_final: 0.8352 (mttp) REVERT: QB 73 ASP cc_start: 0.7425 (OUTLIER) cc_final: 0.7189 (m-30) REVERT: RB 31 GLU cc_start: 0.7893 (tp30) cc_final: 0.7601 (tp30) REVERT: SB 8 LEU cc_start: 0.8958 (OUTLIER) cc_final: 0.8688 (tp) REVERT: SB 73 ASP cc_start: 0.7298 (OUTLIER) cc_final: 0.7077 (m-30) REVERT: TB 98 GLU cc_start: 0.7984 (OUTLIER) cc_final: 0.7704 (tt0) REVERT: UB 8 LEU cc_start: 0.8973 (OUTLIER) cc_final: 0.8707 (tp) REVERT: UB 73 ASP cc_start: 0.7371 (OUTLIER) cc_final: 0.7163 (m-30) outliers start: 615 outliers final: 264 residues processed: 2602 average time/residue: 1.7532 time to fit residues: 6149.4689 Evaluate side-chains 2564 residues out of total 10584 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 342 poor density : 2222 time to evaluate : 8.767 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain S residue 148 LEU Chi-restraints excluded: chain S residue 165 TYR Chi-restraints excluded: chain S residue 171 LYS Chi-restraints excluded: chain T residue 19 SER Chi-restraints excluded: chain T residue 75 VAL Chi-restraints excluded: chain T residue 90 LYS Chi-restraints excluded: chain T residue 151 MET Chi-restraints excluded: chain T residue 155 GLU Chi-restraints excluded: chain T residue 162 LEU Chi-restraints excluded: chain A residue 65 LEU Chi-restraints excluded: chain A residue 168 GLU Chi-restraints excluded: chain B residue 19 SER Chi-restraints excluded: chain B residue 75 VAL Chi-restraints excluded: chain B residue 107 ASN Chi-restraints excluded: chain B residue 155 GLU Chi-restraints excluded: chain B residue 162 LEU Chi-restraints excluded: chain D residue 19 SER Chi-restraints excluded: chain D residue 73 ASP Chi-restraints excluded: chain D residue 75 VAL Chi-restraints excluded: chain D residue 138 SER Chi-restraints excluded: chain D residue 151 MET Chi-restraints excluded: chain D residue 156 MET Chi-restraints excluded: chain E residue 39 GLU Chi-restraints excluded: chain E residue 165 TYR Chi-restraints excluded: chain E residue 168 GLU Chi-restraints excluded: chain F residue 8 LEU Chi-restraints excluded: chain F residue 73 ASP Chi-restraints excluded: chain F residue 75 VAL Chi-restraints excluded: chain F residue 102 THR Chi-restraints excluded: chain F residue 107 ASN Chi-restraints excluded: chain F residue 155 GLU Chi-restraints excluded: chain G residue 30 THR Chi-restraints excluded: chain G residue 39 GLU Chi-restraints excluded: chain G residue 165 TYR Chi-restraints excluded: chain G residue 168 GLU Chi-restraints excluded: chain H residue 19 SER Chi-restraints excluded: chain H residue 75 VAL Chi-restraints excluded: chain H residue 78 ARG Chi-restraints excluded: chain H residue 107 ASN Chi-restraints excluded: chain H residue 119 GLU Chi-restraints excluded: chain H residue 151 MET Chi-restraints excluded: chain I residue 165 TYR Chi-restraints excluded: chain I residue 171 LYS Chi-restraints excluded: chain J residue 8 LEU Chi-restraints excluded: chain J residue 19 SER Chi-restraints excluded: chain J residue 40 ILE Chi-restraints excluded: chain J residue 73 ASP Chi-restraints excluded: chain J residue 75 VAL Chi-restraints excluded: chain J residue 143 THR Chi-restraints excluded: chain J residue 155 GLU Chi-restraints excluded: chain J residue 156 MET Chi-restraints excluded: chain J residue 162 LEU Chi-restraints excluded: chain K residue 11 LEU Chi-restraints excluded: chain K residue 39 GLU Chi-restraints excluded: chain K residue 65 LEU Chi-restraints excluded: chain L residue 19 SER Chi-restraints excluded: chain L residue 28 GLU Chi-restraints excluded: chain L residue 42 LYS Chi-restraints excluded: chain L residue 75 VAL Chi-restraints excluded: chain L residue 97 LYS Chi-restraints excluded: chain L residue 107 ASN Chi-restraints excluded: chain L residue 138 SER Chi-restraints excluded: chain L residue 155 GLU Chi-restraints excluded: chain L residue 162 LEU Chi-restraints excluded: chain M residue 39 GLU Chi-restraints excluded: chain M residue 65 LEU Chi-restraints excluded: chain M residue 165 TYR Chi-restraints excluded: chain M residue 168 GLU Chi-restraints excluded: chain N residue 19 SER Chi-restraints excluded: chain N residue 26 ASP Chi-restraints excluded: chain N residue 75 VAL Chi-restraints excluded: chain N residue 85 MET Chi-restraints excluded: chain N residue 97 LYS Chi-restraints excluded: chain N residue 119 GLU Chi-restraints excluded: chain N residue 155 GLU Chi-restraints excluded: chain O residue 30 THR Chi-restraints excluded: chain O residue 165 TYR Chi-restraints excluded: chain O residue 168 GLU Chi-restraints excluded: chain P residue 19 SER Chi-restraints excluded: chain P residue 26 ASP Chi-restraints excluded: chain P residue 73 ASP Chi-restraints excluded: chain P residue 75 VAL Chi-restraints excluded: chain P residue 107 ASN Chi-restraints excluded: chain P residue 162 LEU Chi-restraints excluded: chain Q residue 11 LEU Chi-restraints excluded: chain Q residue 165 TYR Chi-restraints excluded: chain Q residue 168 GLU Chi-restraints excluded: chain R residue 19 SER Chi-restraints excluded: chain R residue 41 GLN Chi-restraints excluded: chain R residue 75 VAL Chi-restraints excluded: chain R residue 99 MET Chi-restraints excluded: chain R residue 155 GLU Chi-restraints excluded: chain V residue 11 LEU Chi-restraints excluded: chain V residue 35 LYS Chi-restraints excluded: chain V residue 165 TYR Chi-restraints excluded: chain V residue 168 GLU Chi-restraints excluded: chain W residue 8 LEU Chi-restraints excluded: chain W residue 19 SER Chi-restraints excluded: chain W residue 73 ASP Chi-restraints excluded: chain W residue 75 VAL Chi-restraints excluded: chain W residue 97 LYS Chi-restraints excluded: chain W residue 107 ASN Chi-restraints excluded: chain X residue 12 ARG Chi-restraints excluded: chain X residue 65 LEU Chi-restraints excluded: chain X residue 114 VAL Chi-restraints excluded: chain X residue 168 GLU Chi-restraints excluded: chain Y residue 8 LEU Chi-restraints excluded: chain Y residue 19 SER Chi-restraints excluded: chain Y residue 40 ILE Chi-restraints excluded: chain Y residue 97 LYS Chi-restraints excluded: chain Y residue 119 GLU Chi-restraints excluded: chain Y residue 155 GLU Chi-restraints excluded: chain Z residue 30 THR Chi-restraints excluded: chain Z residue 165 TYR Chi-restraints excluded: chain Z residue 168 GLU Chi-restraints excluded: chain AA residue 8 LEU Chi-restraints excluded: chain AA residue 19 SER Chi-restraints excluded: chain AA residue 73 ASP Chi-restraints excluded: chain AA residue 107 ASN Chi-restraints excluded: chain AA residue 138 SER Chi-restraints excluded: chain AA residue 155 GLU Chi-restraints excluded: chain AA residue 162 LEU Chi-restraints excluded: chain BA residue 30 THR Chi-restraints excluded: chain BA residue 39 GLU Chi-restraints excluded: chain BA residue 155 GLU Chi-restraints excluded: chain BA residue 165 TYR Chi-restraints excluded: chain BA residue 168 GLU Chi-restraints excluded: chain CA residue 8 LEU Chi-restraints excluded: chain CA residue 19 SER Chi-restraints excluded: chain CA residue 73 ASP Chi-restraints excluded: chain CA residue 75 VAL Chi-restraints excluded: chain CA residue 162 LEU Chi-restraints excluded: chain DA residue 148 LEU Chi-restraints excluded: chain DA residue 165 TYR Chi-restraints excluded: chain DA residue 168 GLU Chi-restraints excluded: chain EA residue 8 LEU Chi-restraints excluded: chain EA residue 19 SER Chi-restraints excluded: chain EA residue 26 ASP Chi-restraints excluded: chain EA residue 75 VAL Chi-restraints excluded: chain EA residue 90 LYS Chi-restraints excluded: chain EA residue 97 LYS Chi-restraints excluded: chain EA residue 107 ASN Chi-restraints excluded: chain EA residue 119 GLU Chi-restraints excluded: chain EA residue 154 GLN Chi-restraints excluded: chain EA residue 155 GLU Chi-restraints excluded: chain GA residue 8 LEU Chi-restraints excluded: chain GA residue 19 SER Chi-restraints excluded: chain GA residue 73 ASP Chi-restraints excluded: chain GA residue 75 VAL Chi-restraints excluded: chain GA residue 97 LYS Chi-restraints excluded: chain GA residue 155 GLU Chi-restraints excluded: chain HA residue 30 THR Chi-restraints excluded: chain HA residue 165 TYR Chi-restraints excluded: chain HA residue 168 GLU Chi-restraints excluded: chain IA residue 19 SER Chi-restraints excluded: chain IA residue 75 VAL Chi-restraints excluded: chain IA residue 107 ASN Chi-restraints excluded: chain IA residue 119 GLU Chi-restraints excluded: chain IA residue 162 LEU Chi-restraints excluded: chain JA residue 150 HIS Chi-restraints excluded: chain JA residue 165 TYR Chi-restraints excluded: chain JA residue 168 GLU Chi-restraints excluded: chain KA residue 8 LEU Chi-restraints excluded: chain KA residue 19 SER Chi-restraints excluded: chain KA residue 73 ASP Chi-restraints excluded: chain KA residue 75 VAL Chi-restraints excluded: chain KA residue 151 MET Chi-restraints excluded: chain KA residue 155 GLU Chi-restraints excluded: chain KA residue 162 LEU Chi-restraints excluded: chain LA residue 165 TYR Chi-restraints excluded: chain LA residue 168 GLU Chi-restraints excluded: chain MA residue 8 LEU Chi-restraints excluded: chain MA residue 19 SER Chi-restraints excluded: chain MA residue 75 VAL Chi-restraints excluded: chain MA residue 97 LYS Chi-restraints excluded: chain MA residue 107 ASN Chi-restraints excluded: chain MA residue 151 MET Chi-restraints excluded: chain NA residue 7 LYS Chi-restraints excluded: chain NA residue 39 GLU Chi-restraints excluded: chain NA residue 59 ILE Chi-restraints excluded: chain NA residue 165 TYR Chi-restraints excluded: chain OA residue 8 LEU Chi-restraints excluded: chain OA residue 19 SER Chi-restraints excluded: chain OA residue 73 ASP Chi-restraints excluded: chain OA residue 75 VAL Chi-restraints excluded: chain OA residue 107 ASN Chi-restraints excluded: chain OA residue 155 GLU Chi-restraints excluded: chain OA residue 162 LEU Chi-restraints excluded: chain PA residue 39 GLU Chi-restraints excluded: chain PA residue 168 GLU Chi-restraints excluded: chain QA residue 19 SER Chi-restraints excluded: chain QA residue 73 ASP Chi-restraints excluded: chain QA residue 75 VAL Chi-restraints excluded: chain QA residue 107 ASN Chi-restraints excluded: chain QA residue 151 MET Chi-restraints excluded: chain QA residue 162 LEU Chi-restraints excluded: chain RA residue 30 THR Chi-restraints excluded: chain RA residue 85 LEU Chi-restraints excluded: chain SA residue 19 SER Chi-restraints excluded: chain SA residue 26 ASP Chi-restraints excluded: chain SA residue 73 ASP Chi-restraints excluded: chain SA residue 119 GLU Chi-restraints excluded: chain SA residue 151 MET Chi-restraints excluded: chain TA residue 39 GLU Chi-restraints excluded: chain TA residue 168 GLU Chi-restraints excluded: chain UA residue 19 SER Chi-restraints excluded: chain UA residue 26 ASP Chi-restraints excluded: chain UA residue 107 ASN Chi-restraints excluded: chain UA residue 155 GLU Chi-restraints excluded: chain UA residue 162 LEU Chi-restraints excluded: chain VA residue 30 THR Chi-restraints excluded: chain VA residue 98 GLU Chi-restraints excluded: chain VA residue 165 TYR Chi-restraints excluded: chain VA residue 168 GLU Chi-restraints excluded: chain WA residue 19 SER Chi-restraints excluded: chain WA residue 26 ASP Chi-restraints excluded: chain WA residue 75 VAL Chi-restraints excluded: chain WA residue 90 LYS Chi-restraints excluded: chain WA residue 97 LYS Chi-restraints excluded: chain WA residue 107 ASN Chi-restraints excluded: chain WA residue 155 GLU Chi-restraints excluded: chain WA residue 162 LEU Chi-restraints excluded: chain XA residue 30 THR Chi-restraints excluded: chain XA residue 165 TYR Chi-restraints excluded: chain XA residue 168 GLU Chi-restraints excluded: chain YA residue 8 LEU Chi-restraints excluded: chain YA residue 19 SER Chi-restraints excluded: chain YA residue 73 ASP Chi-restraints excluded: chain YA residue 75 VAL Chi-restraints excluded: chain YA residue 85 MET Chi-restraints excluded: chain YA residue 97 LYS Chi-restraints excluded: chain YA residue 107 ASN Chi-restraints excluded: chain YA residue 151 MET Chi-restraints excluded: chain ZA residue 11 LEU Chi-restraints excluded: chain ZA residue 155 GLU Chi-restraints excluded: chain ZA residue 165 TYR Chi-restraints excluded: chain ZA residue 168 GLU Chi-restraints excluded: chain AB residue 8 LEU Chi-restraints excluded: chain AB residue 19 SER Chi-restraints excluded: chain AB residue 26 ASP Chi-restraints excluded: chain AB residue 75 VAL Chi-restraints excluded: chain AB residue 102 THR Chi-restraints excluded: chain AB residue 107 ASN Chi-restraints excluded: chain AB residue 162 LEU Chi-restraints excluded: chain BB residue 39 GLU Chi-restraints excluded: chain BB residue 65 LEU Chi-restraints excluded: chain BB residue 89 MET Chi-restraints excluded: chain BB residue 165 TYR Chi-restraints excluded: chain BB residue 168 GLU Chi-restraints excluded: chain CB residue 19 SER Chi-restraints excluded: chain CB residue 26 ASP Chi-restraints excluded: chain CB residue 75 VAL Chi-restraints excluded: chain CB residue 107 ASN Chi-restraints excluded: chain DB residue 7 LYS Chi-restraints excluded: chain DB residue 65 LEU Chi-restraints excluded: chain DB residue 165 TYR Chi-restraints excluded: chain DB residue 168 GLU Chi-restraints excluded: chain EB residue 8 LEU Chi-restraints excluded: chain EB residue 19 SER Chi-restraints excluded: chain EB residue 73 ASP Chi-restraints excluded: chain EB residue 97 LYS Chi-restraints excluded: chain EB residue 107 ASN Chi-restraints excluded: chain EB residue 143 THR Chi-restraints excluded: chain EB residue 155 GLU Chi-restraints excluded: chain EB residue 162 LEU Chi-restraints excluded: chain EB residue 190 GLN Chi-restraints excluded: chain FB residue 7 LYS Chi-restraints excluded: chain FB residue 30 THR Chi-restraints excluded: chain FB residue 168 GLU Chi-restraints excluded: chain GB residue 8 LEU Chi-restraints excluded: chain GB residue 19 SER Chi-restraints excluded: chain GB residue 73 ASP Chi-restraints excluded: chain GB residue 75 VAL Chi-restraints excluded: chain GB residue 97 LYS Chi-restraints excluded: chain GB residue 151 MET Chi-restraints excluded: chain HB residue 65 LEU Chi-restraints excluded: chain HB residue 165 TYR Chi-restraints excluded: chain HB residue 168 GLU Chi-restraints excluded: chain IB residue 19 SER Chi-restraints excluded: chain IB residue 73 ASP Chi-restraints excluded: chain IB residue 75 VAL Chi-restraints excluded: chain IB residue 97 LYS Chi-restraints excluded: chain IB residue 151 MET Chi-restraints excluded: chain JB residue 11 LEU Chi-restraints excluded: chain JB residue 30 THR Chi-restraints excluded: chain JB residue 148 LEU Chi-restraints excluded: chain JB residue 165 TYR Chi-restraints excluded: chain KB residue 8 LEU Chi-restraints excluded: chain KB residue 19 SER Chi-restraints excluded: chain KB residue 75 VAL Chi-restraints excluded: chain KB residue 97 LYS Chi-restraints excluded: chain KB residue 107 ASN Chi-restraints excluded: chain LB residue 11 LEU Chi-restraints excluded: chain LB residue 165 TYR Chi-restraints excluded: chain LB residue 168 GLU Chi-restraints excluded: chain LB residue 171 LYS Chi-restraints excluded: chain MB residue 19 SER Chi-restraints excluded: chain MB residue 73 ASP Chi-restraints excluded: chain MB residue 75 VAL Chi-restraints excluded: chain MB residue 97 LYS Chi-restraints excluded: chain NB residue 11 LEU Chi-restraints excluded: chain NB residue 148 LEU Chi-restraints excluded: chain NB residue 165 TYR Chi-restraints excluded: chain NB residue 168 GLU Chi-restraints excluded: chain OB residue 8 LEU Chi-restraints excluded: chain OB residue 19 SER Chi-restraints excluded: chain OB residue 73 ASP Chi-restraints excluded: chain OB residue 75 VAL Chi-restraints excluded: chain OB residue 97 LYS Chi-restraints excluded: chain OB residue 102 THR Chi-restraints excluded: chain OB residue 107 ASN Chi-restraints excluded: chain OB residue 155 GLU Chi-restraints excluded: chain OB residue 162 LEU Chi-restraints excluded: chain OB residue 195 LEU Chi-restraints excluded: chain PB residue 165 TYR Chi-restraints excluded: chain QB residue 19 SER Chi-restraints excluded: chain QB residue 26 ASP Chi-restraints excluded: chain QB residue 73 ASP Chi-restraints excluded: chain QB residue 75 VAL Chi-restraints excluded: chain QB residue 97 LYS Chi-restraints excluded: chain QB residue 155 GLU Chi-restraints excluded: chain RB residue 11 LEU Chi-restraints excluded: chain RB residue 30 THR Chi-restraints excluded: chain RB residue 165 TYR Chi-restraints excluded: chain RB residue 168 GLU Chi-restraints excluded: chain SB residue 8 LEU Chi-restraints excluded: chain SB residue 19 SER Chi-restraints excluded: chain SB residue 73 ASP Chi-restraints excluded: chain SB residue 75 VAL Chi-restraints excluded: chain SB residue 97 LYS Chi-restraints excluded: chain TB residue 11 LEU Chi-restraints excluded: chain TB residue 30 THR Chi-restraints excluded: chain TB residue 65 LEU Chi-restraints excluded: chain TB residue 98 GLU Chi-restraints excluded: chain TB residue 165 TYR Chi-restraints excluded: chain TB residue 168 GLU Chi-restraints excluded: chain UB residue 8 LEU Chi-restraints excluded: chain UB residue 19 SER Chi-restraints excluded: chain UB residue 73 ASP Chi-restraints excluded: chain UB residue 75 VAL Chi-restraints excluded: chain UB residue 107 ASN Chi-restraints excluded: chain UB residue 162 LEU Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1188 random chunks: chunk 386 optimal weight: 1.9990 chunk 1034 optimal weight: 4.9990 chunk 226 optimal weight: 1.9990 chunk 674 optimal weight: 0.0770 chunk 283 optimal weight: 8.9990 chunk 1149 optimal weight: 0.9980 chunk 954 optimal weight: 0.9990 chunk 532 optimal weight: 4.9990 chunk 95 optimal weight: 10.0000 chunk 380 optimal weight: 6.9990 chunk 603 optimal weight: 2.9990 overall best weight: 1.2144 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: S 34 GLN T 148 GLN ** B 121 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 34 GLN ** C 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 121 GLN E 34 GLN ** E 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 120 HIS H 121 GLN ** I 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 61 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 121 GLN O 34 GLN V 172 ASN W 147 ASN Z 34 GLN ** Z 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AA 121 GLN AA 147 ASN AA 148 GLN ** BA 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** DA 34 GLN EA 61 GLN FA 34 GLN ** FA 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** GA 121 GLN HA 34 GLN IA 120 HIS IA 146 GLN JA 20 ASN JA 34 GLN KA 41 GLN MA 120 HIS MA 121 GLN NA 34 GLN ** NA 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** PA 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** QA 41 GLN QA 120 HIS ** QA 148 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** RA 34 GLN TA 34 GLN ** TA 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** UA 41 GLN UA 121 GLN UA 146 GLN VA 172 ASN WA 148 GLN ** ZA 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AB 41 GLN AB 121 GLN BB 34 GLN CB 121 GLN CB 147 ASN DB 34 GLN ** DB 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** FB 34 GLN ** FB 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** HB 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** IB 120 HIS ** JB 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** KB 147 ASN ** LB 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** MB 120 HIS MB 121 GLN NB 34 GLN ** NB 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** OB 121 GLN OB 146 GLN QB 121 GLN QB 130 GLN ** QB 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** QB 154 GLN SB 147 ASN TB 34 GLN UB 121 GLN UB 146 GLN Total number of N/Q/H flips: 58 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8155 moved from start: 0.3552 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.033 98136 Z= 0.163 Angle : 0.509 10.564 131508 Z= 0.256 Chirality : 0.034 0.123 15372 Planarity : 0.003 0.048 16776 Dihedral : 3.739 56.319 13242 Min Nonbonded Distance : 2.210 Molprobity Statistics. All-atom Clashscore : 9.30 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.73 % Favored : 99.27 % Rotamer: Outliers : 4.67 % Allowed : 25.90 % Favored : 69.43 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 4.27 (0.07), residues: 11988 helix: 3.20 (0.04), residues: 10584 sheet: None (None), residues: 0 loop : -0.63 (0.14), residues: 1404 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.002 TRPBB 105 HIS 0.004 0.001 HIS B 51 PHE 0.016 0.002 PHE H 118 TYR 0.016 0.001 TYRNA 75 ARG 0.006 0.000 ARGNA 164 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 23976 Ramachandran restraints generated. 11988 Oldfield, 0 Emsley, 11988 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 23976 Ramachandran restraints generated. 11988 Oldfield, 0 Emsley, 11988 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2833 residues out of total 10584 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 488 poor density : 2345 time to evaluate : 8.789 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: S 31 GLU cc_start: 0.7739 (tp30) cc_final: 0.7457 (tp30) REVERT: T 151 MET cc_start: 0.7552 (OUTLIER) cc_final: 0.7136 (mpp) REVERT: T 155 GLU cc_start: 0.7576 (OUTLIER) cc_final: 0.7265 (mm-30) REVERT: B 73 ASP cc_start: 0.7317 (OUTLIER) cc_final: 0.7076 (m-30) REVERT: B 155 GLU cc_start: 0.7749 (OUTLIER) cc_final: 0.7440 (mm-30) REVERT: C 31 GLU cc_start: 0.7784 (tp30) cc_final: 0.7514 (tp30) REVERT: D 73 ASP cc_start: 0.7258 (OUTLIER) cc_final: 0.7027 (m-30) REVERT: D 151 MET cc_start: 0.7465 (OUTLIER) cc_final: 0.7225 (mpm) REVERT: F 73 ASP cc_start: 0.7325 (OUTLIER) cc_final: 0.7116 (m-30) REVERT: F 155 GLU cc_start: 0.7701 (OUTLIER) cc_final: 0.7433 (mm-30) REVERT: H 73 ASP cc_start: 0.7249 (OUTLIER) cc_final: 0.7032 (m-30) REVERT: H 151 MET cc_start: 0.7495 (OUTLIER) cc_final: 0.7188 (mpp) REVERT: I 31 GLU cc_start: 0.7875 (tp30) cc_final: 0.7643 (tp30) REVERT: I 165 TYR cc_start: 0.9009 (OUTLIER) cc_final: 0.8782 (m-80) REVERT: J 155 GLU cc_start: 0.7707 (OUTLIER) cc_final: 0.7476 (mm-30) REVERT: L 28 GLU cc_start: 0.6878 (OUTLIER) cc_final: 0.6521 (mt-10) REVERT: M 39 GLU cc_start: 0.7738 (OUTLIER) cc_final: 0.7403 (pt0) REVERT: N 154 GLN cc_start: 0.7572 (mm-40) cc_final: 0.7247 (tp40) REVERT: N 155 GLU cc_start: 0.7822 (OUTLIER) cc_final: 0.7571 (mm-30) REVERT: P 73 ASP cc_start: 0.7232 (OUTLIER) cc_final: 0.7002 (m-30) REVERT: V 165 TYR cc_start: 0.8892 (OUTLIER) cc_final: 0.8108 (m-80) REVERT: W 144 THR cc_start: 0.9183 (m) cc_final: 0.8928 (t) REVERT: Y 155 GLU cc_start: 0.7764 (OUTLIER) cc_final: 0.7502 (tm-30) REVERT: Z 31 GLU cc_start: 0.7787 (tp30) cc_final: 0.7526 (tp30) REVERT: Z 165 TYR cc_start: 0.9119 (OUTLIER) cc_final: 0.8717 (m-80) REVERT: AA 104 LYS cc_start: 0.8025 (ttpt) cc_final: 0.7798 (ttmt) REVERT: BA 31 GLU cc_start: 0.7888 (tp30) cc_final: 0.7625 (tp30) REVERT: BA 168 GLU cc_start: 0.8523 (OUTLIER) cc_final: 0.8293 (mm-30) REVERT: CA 73 ASP cc_start: 0.7223 (OUTLIER) cc_final: 0.6972 (m-30) REVERT: CA 151 MET cc_start: 0.7457 (OUTLIER) cc_final: 0.7096 (mpt) REVERT: DA 31 GLU cc_start: 0.7833 (tp30) cc_final: 0.7512 (tp30) REVERT: GA 155 GLU cc_start: 0.7698 (OUTLIER) cc_final: 0.7480 (mm-30) REVERT: JA 31 GLU cc_start: 0.7838 (tp30) cc_final: 0.7567 (tp30) REVERT: KA 73 ASP cc_start: 0.7229 (OUTLIER) cc_final: 0.7025 (m-30) REVERT: KA 104 LYS cc_start: 0.8020 (OUTLIER) cc_final: 0.7631 (ttpt) REVERT: KA 151 MET cc_start: 0.7444 (OUTLIER) cc_final: 0.6797 (mpt) REVERT: KA 155 GLU cc_start: 0.7664 (OUTLIER) cc_final: 0.7406 (mm-30) REVERT: LA 11 LEU cc_start: 0.8826 (OUTLIER) cc_final: 0.8571 (tm) REVERT: LA 31 GLU cc_start: 0.7888 (tp30) cc_final: 0.7619 (tp30) REVERT: MA 151 MET cc_start: 0.7459 (OUTLIER) cc_final: 0.7161 (mpt) REVERT: NA 31 GLU cc_start: 0.7840 (tp30) cc_final: 0.7602 (tp30) REVERT: NA 75 TYR cc_start: 0.8413 (m-10) cc_final: 0.8115 (m-10) REVERT: OA 73 ASP cc_start: 0.7283 (OUTLIER) cc_final: 0.7058 (m-30) REVERT: PA 73 GLU cc_start: 0.8145 (tt0) cc_final: 0.7880 (tt0) REVERT: QA 73 ASP cc_start: 0.7304 (OUTLIER) cc_final: 0.7021 (m-30) REVERT: RA 31 GLU cc_start: 0.7869 (tp30) cc_final: 0.7593 (tp30) REVERT: SA 73 ASP cc_start: 0.7324 (OUTLIER) cc_final: 0.7049 (m-30) REVERT: TA 39 GLU cc_start: 0.7708 (OUTLIER) cc_final: 0.7459 (pt0) REVERT: UA 106 MET cc_start: 0.7751 (tpp) cc_final: 0.7491 (mmt) REVERT: UA 155 GLU cc_start: 0.7538 (OUTLIER) cc_final: 0.7228 (mm-30) REVERT: VA 31 GLU cc_start: 0.7695 (tp30) cc_final: 0.7440 (tp30) REVERT: YA 73 ASP cc_start: 0.7209 (OUTLIER) cc_final: 0.6954 (m-30) REVERT: YA 151 MET cc_start: 0.7360 (OUTLIER) cc_final: 0.7043 (mpm) REVERT: ZA 75 TYR cc_start: 0.8183 (m-10) cc_final: 0.7955 (m-10) REVERT: AB 42 LYS cc_start: 0.7995 (OUTLIER) cc_final: 0.7414 (mtmm) REVERT: AB 71 ARG cc_start: 0.8555 (mmt90) cc_final: 0.8326 (mmt-90) REVERT: AB 106 MET cc_start: 0.7690 (tpp) cc_final: 0.7411 (mmt) REVERT: BB 31 GLU cc_start: 0.7789 (tp30) cc_final: 0.7565 (tp30) REVERT: CB 73 ASP cc_start: 0.7247 (OUTLIER) cc_final: 0.7035 (m-30) REVERT: CB 106 MET cc_start: 0.7659 (tpp) cc_final: 0.7418 (tpt) REVERT: DB 7 LYS cc_start: 0.7842 (OUTLIER) cc_final: 0.7541 (mppt) REVERT: EB 155 GLU cc_start: 0.7923 (OUTLIER) cc_final: 0.7425 (mm-30) REVERT: EB 190 GLN cc_start: 0.8080 (OUTLIER) cc_final: 0.7180 (mm110) REVERT: GB 73 ASP cc_start: 0.7295 (OUTLIER) cc_final: 0.7088 (m-30) REVERT: GB 151 MET cc_start: 0.7522 (OUTLIER) cc_final: 0.7281 (mpt) REVERT: HB 65 LEU cc_start: 0.8878 (OUTLIER) cc_final: 0.8607 (tm) REVERT: HB 168 GLU cc_start: 0.8416 (OUTLIER) cc_final: 0.8198 (mm-30) REVERT: IB 73 ASP cc_start: 0.7224 (OUTLIER) cc_final: 0.6960 (m-30) REVERT: IB 151 MET cc_start: 0.7377 (OUTLIER) cc_final: 0.6998 (mpp) REVERT: IB 154 GLN cc_start: 0.7555 (tp-100) cc_final: 0.7214 (tp-100) REVERT: JB 165 TYR cc_start: 0.9000 (OUTLIER) cc_final: 0.7954 (t80) REVERT: JB 168 GLU cc_start: 0.8511 (OUTLIER) cc_final: 0.8227 (mp0) REVERT: KB 73 ASP cc_start: 0.7254 (OUTLIER) cc_final: 0.7037 (m-30) REVERT: LB 168 GLU cc_start: 0.8462 (OUTLIER) cc_final: 0.8109 (mp0) REVERT: MB 49 ARG cc_start: 0.8498 (ttm110) cc_final: 0.8256 (ttm-80) REVERT: MB 73 ASP cc_start: 0.7243 (OUTLIER) cc_final: 0.7019 (m-30) REVERT: MB 119 GLU cc_start: 0.7612 (tt0) cc_final: 0.7404 (tt0) REVERT: OB 42 LYS cc_start: 0.7988 (OUTLIER) cc_final: 0.7500 (mtmm) REVERT: OB 73 ASP cc_start: 0.7300 (OUTLIER) cc_final: 0.7059 (m-30) REVERT: OB 154 GLN cc_start: 0.7595 (mm-40) cc_final: 0.7326 (tp-100) REVERT: OB 158 ASP cc_start: 0.7921 (m-30) cc_final: 0.7700 (m-30) REVERT: PB 31 GLU cc_start: 0.7757 (tp30) cc_final: 0.7496 (tp30) REVERT: PB 165 TYR cc_start: 0.9076 (OUTLIER) cc_final: 0.8830 (m-80) REVERT: QB 73 ASP cc_start: 0.7322 (OUTLIER) cc_final: 0.7108 (m-30) REVERT: QB 154 GLN cc_start: 0.7316 (OUTLIER) cc_final: 0.6861 (pt0) REVERT: RB 31 GLU cc_start: 0.7879 (tp30) cc_final: 0.7639 (tp30) REVERT: RB 168 GLU cc_start: 0.8419 (OUTLIER) cc_final: 0.8121 (mp0) REVERT: SB 73 ASP cc_start: 0.7161 (OUTLIER) cc_final: 0.6946 (m-30) REVERT: SB 151 MET cc_start: 0.7537 (mpp) cc_final: 0.7026 (mpm) REVERT: SB 155 GLU cc_start: 0.7385 (mm-30) cc_final: 0.7084 (mm-30) REVERT: TB 168 GLU cc_start: 0.8455 (OUTLIER) cc_final: 0.8187 (mm-30) REVERT: UB 71 ARG cc_start: 0.8562 (mmt90) cc_final: 0.8100 (mpt180) outliers start: 488 outliers final: 198 residues processed: 2517 average time/residue: 1.7491 time to fit residues: 5964.1464 Evaluate side-chains 2502 residues out of total 10584 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 258 poor density : 2244 time to evaluate : 8.730 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain S residue 148 LEU Chi-restraints excluded: chain S residue 165 TYR Chi-restraints excluded: chain S residue 168 GLU Chi-restraints excluded: chain T residue 19 SER Chi-restraints excluded: chain T residue 75 VAL Chi-restraints excluded: chain T residue 151 MET Chi-restraints excluded: chain T residue 155 GLU Chi-restraints excluded: chain T residue 162 LEU Chi-restraints excluded: chain A residue 165 TYR Chi-restraints excluded: chain A residue 168 GLU Chi-restraints excluded: chain B residue 19 SER Chi-restraints excluded: chain B residue 73 ASP Chi-restraints excluded: chain B residue 75 VAL Chi-restraints excluded: chain B residue 97 LYS Chi-restraints excluded: chain B residue 107 ASN Chi-restraints excluded: chain B residue 155 GLU Chi-restraints excluded: chain C residue 168 GLU Chi-restraints excluded: chain D residue 19 SER Chi-restraints excluded: chain D residue 73 ASP Chi-restraints excluded: chain D residue 75 VAL Chi-restraints excluded: chain D residue 151 MET Chi-restraints excluded: chain D residue 156 MET Chi-restraints excluded: chain E residue 39 GLU Chi-restraints excluded: chain E residue 168 GLU Chi-restraints excluded: chain F residue 73 ASP Chi-restraints excluded: chain F residue 75 VAL Chi-restraints excluded: chain F residue 107 ASN Chi-restraints excluded: chain F residue 155 GLU Chi-restraints excluded: chain G residue 39 GLU Chi-restraints excluded: chain G residue 165 TYR Chi-restraints excluded: chain G residue 168 GLU Chi-restraints excluded: chain H residue 19 SER Chi-restraints excluded: chain H residue 73 ASP Chi-restraints excluded: chain H residue 75 VAL Chi-restraints excluded: chain H residue 107 ASN Chi-restraints excluded: chain H residue 151 MET Chi-restraints excluded: chain I residue 98 GLU Chi-restraints excluded: chain I residue 165 TYR Chi-restraints excluded: chain I residue 168 GLU Chi-restraints excluded: chain J residue 19 SER Chi-restraints excluded: chain J residue 73 ASP Chi-restraints excluded: chain J residue 155 GLU Chi-restraints excluded: chain K residue 39 GLU Chi-restraints excluded: chain K residue 165 TYR Chi-restraints excluded: chain L residue 19 SER Chi-restraints excluded: chain L residue 28 GLU Chi-restraints excluded: chain L residue 75 VAL Chi-restraints excluded: chain L residue 78 ARG Chi-restraints excluded: chain L residue 97 LYS Chi-restraints excluded: chain L residue 107 ASN Chi-restraints excluded: chain L residue 138 SER Chi-restraints excluded: chain L residue 162 LEU Chi-restraints excluded: chain M residue 39 GLU Chi-restraints excluded: chain M residue 65 LEU Chi-restraints excluded: chain M residue 165 TYR Chi-restraints excluded: chain M residue 168 GLU Chi-restraints excluded: chain N residue 19 SER Chi-restraints excluded: chain N residue 26 ASP Chi-restraints excluded: chain N residue 97 LYS Chi-restraints excluded: chain N residue 155 GLU Chi-restraints excluded: chain O residue 165 TYR Chi-restraints excluded: chain O residue 168 GLU Chi-restraints excluded: chain P residue 19 SER Chi-restraints excluded: chain P residue 73 ASP Chi-restraints excluded: chain P residue 75 VAL Chi-restraints excluded: chain P residue 107 ASN Chi-restraints excluded: chain P residue 162 LEU Chi-restraints excluded: chain Q residue 165 TYR Chi-restraints excluded: chain Q residue 168 GLU Chi-restraints excluded: chain R residue 19 SER Chi-restraints excluded: chain R residue 75 VAL Chi-restraints excluded: chain V residue 165 TYR Chi-restraints excluded: chain V residue 168 GLU Chi-restraints excluded: chain W residue 19 SER Chi-restraints excluded: chain W residue 97 LYS Chi-restraints excluded: chain W residue 107 ASN Chi-restraints excluded: chain X residue 65 LEU Chi-restraints excluded: chain X residue 168 GLU Chi-restraints excluded: chain Y residue 19 SER Chi-restraints excluded: chain Y residue 75 VAL Chi-restraints excluded: chain Y residue 85 MET Chi-restraints excluded: chain Y residue 97 LYS Chi-restraints excluded: chain Y residue 155 GLU Chi-restraints excluded: chain Z residue 165 TYR Chi-restraints excluded: chain Z residue 168 GLU Chi-restraints excluded: chain AA residue 19 SER Chi-restraints excluded: chain AA residue 75 VAL Chi-restraints excluded: chain AA residue 107 ASN Chi-restraints excluded: chain AA residue 162 LEU Chi-restraints excluded: chain BA residue 39 GLU Chi-restraints excluded: chain BA residue 165 TYR Chi-restraints excluded: chain BA residue 168 GLU Chi-restraints excluded: chain CA residue 19 SER Chi-restraints excluded: chain CA residue 73 ASP Chi-restraints excluded: chain CA residue 75 VAL Chi-restraints excluded: chain CA residue 151 MET Chi-restraints excluded: chain DA residue 39 GLU Chi-restraints excluded: chain DA residue 148 LEU Chi-restraints excluded: chain DA residue 165 TYR Chi-restraints excluded: chain EA residue 19 SER Chi-restraints excluded: chain EA residue 75 VAL Chi-restraints excluded: chain EA residue 97 LYS Chi-restraints excluded: chain EA residue 107 ASN Chi-restraints excluded: chain EA residue 155 GLU Chi-restraints excluded: chain FA residue 168 GLU Chi-restraints excluded: chain GA residue 19 SER Chi-restraints excluded: chain GA residue 75 VAL Chi-restraints excluded: chain GA residue 155 GLU Chi-restraints excluded: chain HA residue 165 TYR Chi-restraints excluded: chain HA residue 168 GLU Chi-restraints excluded: chain IA residue 19 SER Chi-restraints excluded: chain IA residue 75 VAL Chi-restraints excluded: chain IA residue 107 ASN Chi-restraints excluded: chain JA residue 59 ILE Chi-restraints excluded: chain JA residue 165 TYR Chi-restraints excluded: chain JA residue 168 GLU Chi-restraints excluded: chain KA residue 19 SER Chi-restraints excluded: chain KA residue 41 GLN Chi-restraints excluded: chain KA residue 73 ASP Chi-restraints excluded: chain KA residue 75 VAL Chi-restraints excluded: chain KA residue 104 LYS Chi-restraints excluded: chain KA residue 151 MET Chi-restraints excluded: chain KA residue 155 GLU Chi-restraints excluded: chain KA residue 162 LEU Chi-restraints excluded: chain LA residue 11 LEU Chi-restraints excluded: chain LA residue 165 TYR Chi-restraints excluded: chain LA residue 168 GLU Chi-restraints excluded: chain MA residue 19 SER Chi-restraints excluded: chain MA residue 75 VAL Chi-restraints excluded: chain MA residue 97 LYS Chi-restraints excluded: chain MA residue 107 ASN Chi-restraints excluded: chain MA residue 151 MET Chi-restraints excluded: chain NA residue 39 GLU Chi-restraints excluded: chain NA residue 150 HIS Chi-restraints excluded: chain NA residue 165 TYR Chi-restraints excluded: chain NA residue 168 GLU Chi-restraints excluded: chain OA residue 19 SER Chi-restraints excluded: chain OA residue 73 ASP Chi-restraints excluded: chain OA residue 85 MET Chi-restraints excluded: chain OA residue 107 ASN Chi-restraints excluded: chain OA residue 155 GLU Chi-restraints excluded: chain OA residue 162 LEU Chi-restraints excluded: chain PA residue 39 GLU Chi-restraints excluded: chain PA residue 168 GLU Chi-restraints excluded: chain PA residue 171 LYS Chi-restraints excluded: chain QA residue 19 SER Chi-restraints excluded: chain QA residue 41 GLN Chi-restraints excluded: chain QA residue 73 ASP Chi-restraints excluded: chain QA residue 75 VAL Chi-restraints excluded: chain QA residue 107 ASN Chi-restraints excluded: chain QA residue 162 LEU Chi-restraints excluded: chain RA residue 85 LEU Chi-restraints excluded: chain SA residue 19 SER Chi-restraints excluded: chain SA residue 73 ASP Chi-restraints excluded: chain TA residue 39 GLU Chi-restraints excluded: chain UA residue 19 SER Chi-restraints excluded: chain UA residue 107 ASN Chi-restraints excluded: chain UA residue 155 GLU Chi-restraints excluded: chain VA residue 165 TYR Chi-restraints excluded: chain VA residue 168 GLU Chi-restraints excluded: chain WA residue 19 SER Chi-restraints excluded: chain WA residue 26 ASP Chi-restraints excluded: chain WA residue 75 VAL Chi-restraints excluded: chain WA residue 97 LYS Chi-restraints excluded: chain WA residue 107 ASN Chi-restraints excluded: chain XA residue 165 TYR Chi-restraints excluded: chain XA residue 168 GLU Chi-restraints excluded: chain YA residue 19 SER Chi-restraints excluded: chain YA residue 73 ASP Chi-restraints excluded: chain YA residue 75 VAL Chi-restraints excluded: chain YA residue 97 LYS Chi-restraints excluded: chain YA residue 107 ASN Chi-restraints excluded: chain YA residue 151 MET Chi-restraints excluded: chain YA residue 156 MET Chi-restraints excluded: chain ZA residue 11 LEU Chi-restraints excluded: chain ZA residue 165 TYR Chi-restraints excluded: chain ZA residue 168 GLU Chi-restraints excluded: chain AB residue 26 ASP Chi-restraints excluded: chain AB residue 41 GLN Chi-restraints excluded: chain AB residue 42 LYS Chi-restraints excluded: chain AB residue 75 VAL Chi-restraints excluded: chain AB residue 97 LYS Chi-restraints excluded: chain AB residue 107 ASN Chi-restraints excluded: chain BB residue 39 GLU Chi-restraints excluded: chain BB residue 165 TYR Chi-restraints excluded: chain BB residue 168 GLU Chi-restraints excluded: chain CB residue 19 SER Chi-restraints excluded: chain CB residue 26 ASP Chi-restraints excluded: chain CB residue 73 ASP Chi-restraints excluded: chain CB residue 107 ASN Chi-restraints excluded: chain DB residue 7 LYS Chi-restraints excluded: chain DB residue 165 TYR Chi-restraints excluded: chain DB residue 168 GLU Chi-restraints excluded: chain EB residue 19 SER Chi-restraints excluded: chain EB residue 73 ASP Chi-restraints excluded: chain EB residue 107 ASN Chi-restraints excluded: chain EB residue 155 GLU Chi-restraints excluded: chain EB residue 190 GLN Chi-restraints excluded: chain FB residue 168 GLU Chi-restraints excluded: chain GB residue 19 SER Chi-restraints excluded: chain GB residue 73 ASP Chi-restraints excluded: chain GB residue 151 MET Chi-restraints excluded: chain GB residue 156 MET Chi-restraints excluded: chain HB residue 65 LEU Chi-restraints excluded: chain HB residue 165 TYR Chi-restraints excluded: chain HB residue 168 GLU Chi-restraints excluded: chain IB residue 19 SER Chi-restraints excluded: chain IB residue 73 ASP Chi-restraints excluded: chain IB residue 75 VAL Chi-restraints excluded: chain IB residue 97 LYS Chi-restraints excluded: chain IB residue 151 MET Chi-restraints excluded: chain JB residue 30 THR Chi-restraints excluded: chain JB residue 165 TYR Chi-restraints excluded: chain JB residue 168 GLU Chi-restraints excluded: chain KB residue 19 SER Chi-restraints excluded: chain KB residue 73 ASP Chi-restraints excluded: chain KB residue 75 VAL Chi-restraints excluded: chain KB residue 97 LYS Chi-restraints excluded: chain KB residue 156 MET Chi-restraints excluded: chain LB residue 11 LEU Chi-restraints excluded: chain LB residue 165 TYR Chi-restraints excluded: chain LB residue 168 GLU Chi-restraints excluded: chain LB residue 171 LYS Chi-restraints excluded: chain MB residue 19 SER Chi-restraints excluded: chain MB residue 73 ASP Chi-restraints excluded: chain MB residue 75 VAL Chi-restraints excluded: chain MB residue 97 LYS Chi-restraints excluded: chain NB residue 11 LEU Chi-restraints excluded: chain NB residue 165 TYR Chi-restraints excluded: chain OB residue 19 SER Chi-restraints excluded: chain OB residue 42 LYS Chi-restraints excluded: chain OB residue 73 ASP Chi-restraints excluded: chain OB residue 75 VAL Chi-restraints excluded: chain OB residue 97 LYS Chi-restraints excluded: chain OB residue 107 ASN Chi-restraints excluded: chain OB residue 162 LEU Chi-restraints excluded: chain PB residue 165 TYR Chi-restraints excluded: chain PB residue 168 GLU Chi-restraints excluded: chain QB residue 19 SER Chi-restraints excluded: chain QB residue 26 ASP Chi-restraints excluded: chain QB residue 73 ASP Chi-restraints excluded: chain QB residue 75 VAL Chi-restraints excluded: chain QB residue 154 GLN Chi-restraints excluded: chain QB residue 156 MET Chi-restraints excluded: chain RB residue 11 LEU Chi-restraints excluded: chain RB residue 30 THR Chi-restraints excluded: chain RB residue 40 ILE Chi-restraints excluded: chain RB residue 165 TYR Chi-restraints excluded: chain RB residue 168 GLU Chi-restraints excluded: chain SB residue 19 SER Chi-restraints excluded: chain SB residue 73 ASP Chi-restraints excluded: chain SB residue 75 VAL Chi-restraints excluded: chain SB residue 97 LYS Chi-restraints excluded: chain TB residue 165 TYR Chi-restraints excluded: chain TB residue 168 GLU Chi-restraints excluded: chain UB residue 19 SER Chi-restraints excluded: chain UB residue 75 VAL Chi-restraints excluded: chain UB residue 107 ASN Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1188 random chunks: chunk 1108 optimal weight: 7.9990 chunk 129 optimal weight: 0.9980 chunk 654 optimal weight: 6.9990 chunk 839 optimal weight: 0.0470 chunk 650 optimal weight: 10.0000 chunk 967 optimal weight: 7.9990 chunk 641 optimal weight: 20.0000 chunk 1145 optimal weight: 0.9980 chunk 716 optimal weight: 1.9990 chunk 698 optimal weight: 5.9990 chunk 528 optimal weight: 10.0000 overall best weight: 2.0082 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: S 34 GLN B 121 GLN B 147 ASN C 34 GLN ** C 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 41 GLN F 120 HIS F 146 GLN ** I 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 61 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 147 ASN L 147 ASN N 121 GLN O 34 GLN P 41 GLN W 148 GLN Y 41 GLN Z 34 GLN ** Z 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AA 121 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BA 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** EA 147 ASN FA 34 GLN ** FA 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** HA 34 GLN IA 41 GLN IA 120 HIS IA 146 GLN JA 34 GLN MA 41 GLN NA 34 GLN ** NA 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** PA 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** QA 41 GLN QA 120 HIS RA 14 ASN RA 34 GLN TA 34 GLN ** TA 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** YA 41 GLN ZA 34 GLN ** ZA 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AB 146 GLN BB 34 GLN ** CB 121 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** DB 34 GLN ** DB 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** FB 34 GLN ** FB 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** HB 14 ASN HB 34 GLN ** HB 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** JB 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** LB 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** MB 120 HIS NB 34 GLN ** NB 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** OB 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** PB 34 GLN ** QB 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** QB 154 GLN TB 34 GLN UB 121 GLN UB 146 GLN Total number of N/Q/H flips: 44 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8169 moved from start: 0.3617 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.048 98136 Z= 0.190 Angle : 0.515 10.755 131508 Z= 0.259 Chirality : 0.035 0.186 15372 Planarity : 0.003 0.055 16776 Dihedral : 3.712 56.295 13242 Min Nonbonded Distance : 2.155 Molprobity Statistics. All-atom Clashscore : 9.16 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.69 % Favored : 99.31 % Rotamer: Outliers : 4.44 % Allowed : 26.86 % Favored : 68.70 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 4.44 (0.07), residues: 11988 helix: 3.30 (0.04), residues: 10584 sheet: None (None), residues: 0 loop : -0.50 (0.14), residues: 1404 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP G 105 HIS 0.004 0.001 HIS B 51 PHE 0.016 0.002 PHE Y 122 TYR 0.020 0.001 TYRRB 128 ARG 0.007 0.000 ARGCB 71 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 23976 Ramachandran restraints generated. 11988 Oldfield, 0 Emsley, 11988 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 23976 Ramachandran restraints generated. 11988 Oldfield, 0 Emsley, 11988 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2779 residues out of total 10584 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 464 poor density : 2315 time to evaluate : 8.711 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: S 31 GLU cc_start: 0.7782 (tp30) cc_final: 0.7480 (tp30) REVERT: T 132 MET cc_start: 0.7886 (mtm) cc_final: 0.7601 (mtp) REVERT: T 151 MET cc_start: 0.7559 (OUTLIER) cc_final: 0.7146 (mpp) REVERT: T 155 GLU cc_start: 0.7561 (OUTLIER) cc_final: 0.7291 (mm-30) REVERT: B 155 GLU cc_start: 0.7762 (OUTLIER) cc_final: 0.7394 (mm-30) REVERT: C 31 GLU cc_start: 0.7790 (tp30) cc_final: 0.7518 (tp30) REVERT: C 168 GLU cc_start: 0.8402 (OUTLIER) cc_final: 0.8119 (mp0) REVERT: D 73 ASP cc_start: 0.7260 (OUTLIER) cc_final: 0.7030 (m-30) REVERT: D 151 MET cc_start: 0.7446 (OUTLIER) cc_final: 0.7144 (mpm) REVERT: F 73 ASP cc_start: 0.7341 (OUTLIER) cc_final: 0.7108 (m-30) REVERT: F 155 GLU cc_start: 0.7705 (OUTLIER) cc_final: 0.7456 (mm-30) REVERT: H 151 MET cc_start: 0.7462 (OUTLIER) cc_final: 0.7139 (mpp) REVERT: I 7 LYS cc_start: 0.7683 (mmmt) cc_final: 0.7190 (mmtm) REVERT: I 165 TYR cc_start: 0.9021 (OUTLIER) cc_final: 0.8743 (m-80) REVERT: J 104 LYS cc_start: 0.8116 (OUTLIER) cc_final: 0.7686 (ttpt) REVERT: J 155 GLU cc_start: 0.7709 (OUTLIER) cc_final: 0.7507 (mm-30) REVERT: L 28 GLU cc_start: 0.6849 (OUTLIER) cc_final: 0.6483 (mt-10) REVERT: M 39 GLU cc_start: 0.7733 (OUTLIER) cc_final: 0.7371 (pt0) REVERT: N 154 GLN cc_start: 0.7613 (mm-40) cc_final: 0.7339 (tp40) REVERT: P 73 ASP cc_start: 0.7255 (OUTLIER) cc_final: 0.7016 (m-30) REVERT: V 165 TYR cc_start: 0.8917 (OUTLIER) cc_final: 0.8038 (m-80) REVERT: Y 8 LEU cc_start: 0.9039 (OUTLIER) cc_final: 0.8825 (tp) REVERT: Y 155 GLU cc_start: 0.7743 (OUTLIER) cc_final: 0.7502 (tm-30) REVERT: Z 31 GLU cc_start: 0.7793 (tp30) cc_final: 0.7510 (tp30) REVERT: Z 165 TYR cc_start: 0.9114 (OUTLIER) cc_final: 0.8705 (m-80) REVERT: AA 8 LEU cc_start: 0.8972 (OUTLIER) cc_final: 0.8768 (tp) REVERT: BA 31 GLU cc_start: 0.7895 (tp30) cc_final: 0.7629 (tp30) REVERT: BA 168 GLU cc_start: 0.8522 (OUTLIER) cc_final: 0.8276 (mm-30) REVERT: CA 73 ASP cc_start: 0.7216 (OUTLIER) cc_final: 0.6988 (m-30) REVERT: CA 151 MET cc_start: 0.7415 (OUTLIER) cc_final: 0.7045 (mpt) REVERT: DA 31 GLU cc_start: 0.7876 (tp30) cc_final: 0.7534 (tp30) REVERT: GA 8 LEU cc_start: 0.8935 (OUTLIER) cc_final: 0.8720 (tp) REVERT: JA 31 GLU cc_start: 0.7836 (tp30) cc_final: 0.7635 (tp30) REVERT: KA 73 ASP cc_start: 0.7243 (OUTLIER) cc_final: 0.7014 (m-30) REVERT: KA 151 MET cc_start: 0.7427 (OUTLIER) cc_final: 0.6951 (mpt) REVERT: LA 31 GLU cc_start: 0.7899 (tp30) cc_final: 0.7615 (tp30) REVERT: MA 8 LEU cc_start: 0.8945 (OUTLIER) cc_final: 0.8742 (tp) REVERT: MA 151 MET cc_start: 0.7461 (OUTLIER) cc_final: 0.7159 (mpt) REVERT: NA 31 GLU cc_start: 0.7843 (tp30) cc_final: 0.7602 (tp30) REVERT: OA 8 LEU cc_start: 0.8968 (OUTLIER) cc_final: 0.8756 (tp) REVERT: OA 73 ASP cc_start: 0.7342 (OUTLIER) cc_final: 0.7112 (m-30) REVERT: QA 73 ASP cc_start: 0.7316 (OUTLIER) cc_final: 0.7030 (m-30) REVERT: RA 31 GLU cc_start: 0.7873 (tp30) cc_final: 0.7609 (tp30) REVERT: SA 151 MET cc_start: 0.7464 (OUTLIER) cc_final: 0.7079 (mpm) REVERT: TA 39 GLU cc_start: 0.7726 (OUTLIER) cc_final: 0.7499 (pt0) REVERT: UA 106 MET cc_start: 0.7789 (tpp) cc_final: 0.7549 (mmt) REVERT: UA 155 GLU cc_start: 0.7540 (OUTLIER) cc_final: 0.7243 (mm-30) REVERT: VA 7 LYS cc_start: 0.8009 (OUTLIER) cc_final: 0.7430 (mtmt) REVERT: VA 31 GLU cc_start: 0.7721 (tp30) cc_final: 0.7455 (tp30) REVERT: WA 42 LYS cc_start: 0.8139 (OUTLIER) cc_final: 0.7660 (mtmm) REVERT: YA 8 LEU cc_start: 0.8898 (OUTLIER) cc_final: 0.8675 (tp) REVERT: YA 73 ASP cc_start: 0.7238 (OUTLIER) cc_final: 0.7014 (m-30) REVERT: YA 151 MET cc_start: 0.7342 (OUTLIER) cc_final: 0.7010 (mpm) REVERT: ZA 89 MET cc_start: 0.7764 (ttm) cc_final: 0.7541 (ttm) REVERT: AB 8 LEU cc_start: 0.8995 (OUTLIER) cc_final: 0.8771 (tp) REVERT: AB 49 ARG cc_start: 0.8457 (ttm-80) cc_final: 0.8210 (ttt180) REVERT: AB 106 MET cc_start: 0.7720 (tpp) cc_final: 0.7446 (OUTLIER) REVERT: BB 31 GLU cc_start: 0.7803 (tp30) cc_final: 0.7572 (tp30) REVERT: CB 85 MET cc_start: 0.8140 (OUTLIER) cc_final: 0.7932 (mmm) REVERT: CB 106 MET cc_start: 0.7691 (tpp) cc_final: 0.7445 (tpt) REVERT: DB 7 LYS cc_start: 0.7868 (OUTLIER) cc_final: 0.7601 (mppt) REVERT: EB 155 GLU cc_start: 0.7864 (OUTLIER) cc_final: 0.7417 (mm-30) REVERT: EB 190 GLN cc_start: 0.8066 (OUTLIER) cc_final: 0.7181 (mm110) REVERT: GB 73 ASP cc_start: 0.7310 (OUTLIER) cc_final: 0.7101 (m-30) REVERT: GB 120 HIS cc_start: 0.7411 (m90) cc_final: 0.7123 (m-70) REVERT: GB 151 MET cc_start: 0.7513 (OUTLIER) cc_final: 0.7295 (mpt) REVERT: HB 65 LEU cc_start: 0.8880 (OUTLIER) cc_final: 0.8620 (tm) REVERT: HB 168 GLU cc_start: 0.8427 (OUTLIER) cc_final: 0.8225 (mm-30) REVERT: IB 71 ARG cc_start: 0.8419 (OUTLIER) cc_final: 0.8099 (mmt90) REVERT: IB 99 MET cc_start: 0.8192 (mtm) cc_final: 0.7982 (mtp) REVERT: IB 154 GLN cc_start: 0.7542 (tp-100) cc_final: 0.7214 (tp-100) REVERT: JB 165 TYR cc_start: 0.9015 (OUTLIER) cc_final: 0.7963 (t80) REVERT: JB 168 GLU cc_start: 0.8529 (OUTLIER) cc_final: 0.8222 (mp0) REVERT: KB 8 LEU cc_start: 0.8967 (OUTLIER) cc_final: 0.8743 (tp) REVERT: MB 49 ARG cc_start: 0.8496 (ttm110) cc_final: 0.8256 (ttm-80) REVERT: MB 73 ASP cc_start: 0.7252 (OUTLIER) cc_final: 0.7033 (m-30) REVERT: OB 73 ASP cc_start: 0.7282 (OUTLIER) cc_final: 0.7053 (m-30) REVERT: OB 154 GLN cc_start: 0.7603 (mm-40) cc_final: 0.7282 (tp-100) REVERT: OB 158 ASP cc_start: 0.7917 (m-30) cc_final: 0.7671 (m-30) REVERT: PB 31 GLU cc_start: 0.7765 (tp30) cc_final: 0.7500 (tp30) REVERT: PB 165 TYR cc_start: 0.9079 (OUTLIER) cc_final: 0.8786 (m-80) REVERT: QB 49 ARG cc_start: 0.8509 (ttm-80) cc_final: 0.8288 (ttt180) REVERT: QB 73 ASP cc_start: 0.7325 (OUTLIER) cc_final: 0.7112 (m-30) REVERT: QB 154 GLN cc_start: 0.7407 (OUTLIER) cc_final: 0.6969 (pt0) REVERT: QB 162 LEU cc_start: 0.8459 (OUTLIER) cc_final: 0.8209 (tp) REVERT: RB 31 GLU cc_start: 0.7877 (tp30) cc_final: 0.7627 (tp30) REVERT: SB 8 LEU cc_start: 0.8938 (OUTLIER) cc_final: 0.8718 (tp) REVERT: SB 151 MET cc_start: 0.7528 (OUTLIER) cc_final: 0.7004 (mpm) REVERT: SB 155 GLU cc_start: 0.7293 (mm-30) cc_final: 0.7046 (mm-30) REVERT: UB 8 LEU cc_start: 0.8915 (OUTLIER) cc_final: 0.8677 (tp) outliers start: 464 outliers final: 230 residues processed: 2498 average time/residue: 1.6899 time to fit residues: 5736.7709 Evaluate side-chains 2533 residues out of total 10584 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 290 poor density : 2243 time to evaluate : 8.642 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain S residue 39 GLU Chi-restraints excluded: chain S residue 148 LEU Chi-restraints excluded: chain S residue 165 TYR Chi-restraints excluded: chain S residue 168 GLU Chi-restraints excluded: chain T residue 19 SER Chi-restraints excluded: chain T residue 75 VAL Chi-restraints excluded: chain T residue 97 LYS Chi-restraints excluded: chain T residue 151 MET Chi-restraints excluded: chain T residue 155 GLU Chi-restraints excluded: chain T residue 156 MET Chi-restraints excluded: chain T residue 162 LEU Chi-restraints excluded: chain A residue 168 GLU Chi-restraints excluded: chain B residue 19 SER Chi-restraints excluded: chain B residue 75 VAL Chi-restraints excluded: chain B residue 97 LYS Chi-restraints excluded: chain B residue 107 ASN Chi-restraints excluded: chain B residue 155 GLU Chi-restraints excluded: chain B residue 162 LEU Chi-restraints excluded: chain C residue 168 GLU Chi-restraints excluded: chain D residue 19 SER Chi-restraints excluded: chain D residue 73 ASP Chi-restraints excluded: chain D residue 75 VAL Chi-restraints excluded: chain D residue 107 ASN Chi-restraints excluded: chain D residue 138 SER Chi-restraints excluded: chain D residue 151 MET Chi-restraints excluded: chain D residue 156 MET Chi-restraints excluded: chain E residue 39 GLU Chi-restraints excluded: chain E residue 168 GLU Chi-restraints excluded: chain F residue 19 SER Chi-restraints excluded: chain F residue 42 LYS Chi-restraints excluded: chain F residue 73 ASP Chi-restraints excluded: chain F residue 75 VAL Chi-restraints excluded: chain F residue 107 ASN Chi-restraints excluded: chain F residue 155 GLU Chi-restraints excluded: chain G residue 39 GLU Chi-restraints excluded: chain G residue 165 TYR Chi-restraints excluded: chain H residue 19 SER Chi-restraints excluded: chain H residue 75 VAL Chi-restraints excluded: chain H residue 97 LYS Chi-restraints excluded: chain H residue 107 ASN Chi-restraints excluded: chain H residue 151 MET Chi-restraints excluded: chain I residue 56 VAL Chi-restraints excluded: chain I residue 98 GLU Chi-restraints excluded: chain I residue 165 TYR Chi-restraints excluded: chain I residue 168 GLU Chi-restraints excluded: chain I residue 171 LYS Chi-restraints excluded: chain J residue 19 SER Chi-restraints excluded: chain J residue 73 ASP Chi-restraints excluded: chain J residue 75 VAL Chi-restraints excluded: chain J residue 104 LYS Chi-restraints excluded: chain J residue 143 THR Chi-restraints excluded: chain J residue 155 GLU Chi-restraints excluded: chain K residue 39 GLU Chi-restraints excluded: chain L residue 19 SER Chi-restraints excluded: chain L residue 28 GLU Chi-restraints excluded: chain L residue 75 VAL Chi-restraints excluded: chain L residue 78 ARG Chi-restraints excluded: chain L residue 90 LYS Chi-restraints excluded: chain L residue 97 LYS Chi-restraints excluded: chain L residue 138 SER Chi-restraints excluded: chain L residue 155 GLU Chi-restraints excluded: chain L residue 162 LEU Chi-restraints excluded: chain M residue 39 GLU Chi-restraints excluded: chain M residue 65 LEU Chi-restraints excluded: chain M residue 165 TYR Chi-restraints excluded: chain M residue 168 GLU Chi-restraints excluded: chain N residue 19 SER Chi-restraints excluded: chain N residue 26 ASP Chi-restraints excluded: chain N residue 97 LYS Chi-restraints excluded: chain O residue 165 TYR Chi-restraints excluded: chain O residue 168 GLU Chi-restraints excluded: chain P residue 19 SER Chi-restraints excluded: chain P residue 26 ASP Chi-restraints excluded: chain P residue 42 LYS Chi-restraints excluded: chain P residue 73 ASP Chi-restraints excluded: chain P residue 75 VAL Chi-restraints excluded: chain P residue 107 ASN Chi-restraints excluded: chain P residue 162 LEU Chi-restraints excluded: chain Q residue 30 THR Chi-restraints excluded: chain Q residue 165 TYR Chi-restraints excluded: chain Q residue 168 GLU Chi-restraints excluded: chain R residue 19 SER Chi-restraints excluded: chain R residue 75 VAL Chi-restraints excluded: chain R residue 107 ASN Chi-restraints excluded: chain V residue 11 LEU Chi-restraints excluded: chain V residue 149 MET Chi-restraints excluded: chain V residue 165 TYR Chi-restraints excluded: chain V residue 168 GLU Chi-restraints excluded: chain W residue 19 SER Chi-restraints excluded: chain W residue 73 ASP Chi-restraints excluded: chain W residue 97 LYS Chi-restraints excluded: chain W residue 107 ASN Chi-restraints excluded: chain X residue 65 LEU Chi-restraints excluded: chain X residue 114 VAL Chi-restraints excluded: chain X residue 168 GLU Chi-restraints excluded: chain Y residue 8 LEU Chi-restraints excluded: chain Y residue 19 SER Chi-restraints excluded: chain Y residue 75 VAL Chi-restraints excluded: chain Y residue 97 LYS Chi-restraints excluded: chain Y residue 107 ASN Chi-restraints excluded: chain Y residue 155 GLU Chi-restraints excluded: chain Z residue 165 TYR Chi-restraints excluded: chain Z residue 168 GLU Chi-restraints excluded: chain AA residue 8 LEU Chi-restraints excluded: chain AA residue 19 SER Chi-restraints excluded: chain AA residue 75 VAL Chi-restraints excluded: chain AA residue 107 ASN Chi-restraints excluded: chain BA residue 39 GLU Chi-restraints excluded: chain BA residue 165 TYR Chi-restraints excluded: chain BA residue 168 GLU Chi-restraints excluded: chain CA residue 19 SER Chi-restraints excluded: chain CA residue 73 ASP Chi-restraints excluded: chain CA residue 75 VAL Chi-restraints excluded: chain CA residue 151 MET Chi-restraints excluded: chain DA residue 39 GLU Chi-restraints excluded: chain DA residue 148 LEU Chi-restraints excluded: chain DA residue 165 TYR Chi-restraints excluded: chain EA residue 19 SER Chi-restraints excluded: chain EA residue 75 VAL Chi-restraints excluded: chain EA residue 97 LYS Chi-restraints excluded: chain EA residue 107 ASN Chi-restraints excluded: chain EA residue 154 GLN Chi-restraints excluded: chain EA residue 155 GLU Chi-restraints excluded: chain FA residue 168 GLU Chi-restraints excluded: chain GA residue 8 LEU Chi-restraints excluded: chain GA residue 19 SER Chi-restraints excluded: chain GA residue 75 VAL Chi-restraints excluded: chain GA residue 97 LYS Chi-restraints excluded: chain GA residue 107 ASN Chi-restraints excluded: chain HA residue 30 THR Chi-restraints excluded: chain HA residue 165 TYR Chi-restraints excluded: chain HA residue 168 GLU Chi-restraints excluded: chain IA residue 19 SER Chi-restraints excluded: chain IA residue 75 VAL Chi-restraints excluded: chain IA residue 107 ASN Chi-restraints excluded: chain JA residue 165 TYR Chi-restraints excluded: chain JA residue 168 GLU Chi-restraints excluded: chain KA residue 19 SER Chi-restraints excluded: chain KA residue 41 GLN Chi-restraints excluded: chain KA residue 73 ASP Chi-restraints excluded: chain KA residue 75 VAL Chi-restraints excluded: chain KA residue 107 ASN Chi-restraints excluded: chain KA residue 151 MET Chi-restraints excluded: chain KA residue 155 GLU Chi-restraints excluded: chain KA residue 162 LEU Chi-restraints excluded: chain LA residue 165 TYR Chi-restraints excluded: chain LA residue 168 GLU Chi-restraints excluded: chain MA residue 8 LEU Chi-restraints excluded: chain MA residue 19 SER Chi-restraints excluded: chain MA residue 75 VAL Chi-restraints excluded: chain MA residue 97 LYS Chi-restraints excluded: chain MA residue 107 ASN Chi-restraints excluded: chain MA residue 151 MET Chi-restraints excluded: chain NA residue 39 GLU Chi-restraints excluded: chain NA residue 165 TYR Chi-restraints excluded: chain NA residue 168 GLU Chi-restraints excluded: chain OA residue 8 LEU Chi-restraints excluded: chain OA residue 19 SER Chi-restraints excluded: chain OA residue 73 ASP Chi-restraints excluded: chain OA residue 107 ASN Chi-restraints excluded: chain OA residue 155 GLU Chi-restraints excluded: chain PA residue 39 GLU Chi-restraints excluded: chain PA residue 168 GLU Chi-restraints excluded: chain PA residue 171 LYS Chi-restraints excluded: chain QA residue 19 SER Chi-restraints excluded: chain QA residue 41 GLN Chi-restraints excluded: chain QA residue 73 ASP Chi-restraints excluded: chain QA residue 75 VAL Chi-restraints excluded: chain QA residue 107 ASN Chi-restraints excluded: chain QA residue 162 LEU Chi-restraints excluded: chain RA residue 168 GLU Chi-restraints excluded: chain SA residue 19 SER Chi-restraints excluded: chain SA residue 92 MET Chi-restraints excluded: chain SA residue 107 ASN Chi-restraints excluded: chain SA residue 151 MET Chi-restraints excluded: chain TA residue 39 GLU Chi-restraints excluded: chain TA residue 98 GLU Chi-restraints excluded: chain TA residue 168 GLU Chi-restraints excluded: chain UA residue 19 SER Chi-restraints excluded: chain UA residue 107 ASN Chi-restraints excluded: chain UA residue 155 GLU Chi-restraints excluded: chain VA residue 7 LYS Chi-restraints excluded: chain VA residue 165 TYR Chi-restraints excluded: chain VA residue 168 GLU Chi-restraints excluded: chain WA residue 19 SER Chi-restraints excluded: chain WA residue 26 ASP Chi-restraints excluded: chain WA residue 42 LYS Chi-restraints excluded: chain WA residue 75 VAL Chi-restraints excluded: chain WA residue 90 LYS Chi-restraints excluded: chain WA residue 97 LYS Chi-restraints excluded: chain WA residue 107 ASN Chi-restraints excluded: chain XA residue 165 TYR Chi-restraints excluded: chain XA residue 168 GLU Chi-restraints excluded: chain YA residue 8 LEU Chi-restraints excluded: chain YA residue 19 SER Chi-restraints excluded: chain YA residue 73 ASP Chi-restraints excluded: chain YA residue 75 VAL Chi-restraints excluded: chain YA residue 97 LYS Chi-restraints excluded: chain YA residue 107 ASN Chi-restraints excluded: chain YA residue 151 MET Chi-restraints excluded: chain ZA residue 11 LEU Chi-restraints excluded: chain ZA residue 165 TYR Chi-restraints excluded: chain ZA residue 168 GLU Chi-restraints excluded: chain AB residue 8 LEU Chi-restraints excluded: chain AB residue 19 SER Chi-restraints excluded: chain AB residue 41 GLN Chi-restraints excluded: chain AB residue 75 VAL Chi-restraints excluded: chain AB residue 97 LYS Chi-restraints excluded: chain AB residue 107 ASN Chi-restraints excluded: chain BB residue 39 GLU Chi-restraints excluded: chain BB residue 89 MET Chi-restraints excluded: chain BB residue 165 TYR Chi-restraints excluded: chain BB residue 168 GLU Chi-restraints excluded: chain CB residue 19 SER Chi-restraints excluded: chain CB residue 26 ASP Chi-restraints excluded: chain CB residue 75 VAL Chi-restraints excluded: chain CB residue 85 MET Chi-restraints excluded: chain CB residue 107 ASN Chi-restraints excluded: chain DB residue 7 LYS Chi-restraints excluded: chain DB residue 165 TYR Chi-restraints excluded: chain DB residue 168 GLU Chi-restraints excluded: chain EB residue 19 SER Chi-restraints excluded: chain EB residue 73 ASP Chi-restraints excluded: chain EB residue 107 ASN Chi-restraints excluded: chain EB residue 141 THR Chi-restraints excluded: chain EB residue 143 THR Chi-restraints excluded: chain EB residue 155 GLU Chi-restraints excluded: chain EB residue 190 GLN Chi-restraints excluded: chain FB residue 168 GLU Chi-restraints excluded: chain GB residue 19 SER Chi-restraints excluded: chain GB residue 73 ASP Chi-restraints excluded: chain GB residue 97 LYS Chi-restraints excluded: chain GB residue 107 ASN Chi-restraints excluded: chain GB residue 151 MET Chi-restraints excluded: chain GB residue 156 MET Chi-restraints excluded: chain HB residue 65 LEU Chi-restraints excluded: chain HB residue 165 TYR Chi-restraints excluded: chain HB residue 168 GLU Chi-restraints excluded: chain IB residue 19 SER Chi-restraints excluded: chain IB residue 71 ARG Chi-restraints excluded: chain IB residue 75 VAL Chi-restraints excluded: chain IB residue 85 MET Chi-restraints excluded: chain IB residue 97 LYS Chi-restraints excluded: chain IB residue 107 ASN Chi-restraints excluded: chain JB residue 148 LEU Chi-restraints excluded: chain JB residue 165 TYR Chi-restraints excluded: chain JB residue 168 GLU Chi-restraints excluded: chain KB residue 8 LEU Chi-restraints excluded: chain KB residue 19 SER Chi-restraints excluded: chain KB residue 75 VAL Chi-restraints excluded: chain KB residue 97 LYS Chi-restraints excluded: chain KB residue 107 ASN Chi-restraints excluded: chain LB residue 11 LEU Chi-restraints excluded: chain LB residue 165 TYR Chi-restraints excluded: chain LB residue 168 GLU Chi-restraints excluded: chain LB residue 171 LYS Chi-restraints excluded: chain MB residue 19 SER Chi-restraints excluded: chain MB residue 73 ASP Chi-restraints excluded: chain MB residue 75 VAL Chi-restraints excluded: chain MB residue 97 LYS Chi-restraints excluded: chain NB residue 11 LEU Chi-restraints excluded: chain NB residue 165 TYR Chi-restraints excluded: chain OB residue 19 SER Chi-restraints excluded: chain OB residue 73 ASP Chi-restraints excluded: chain OB residue 75 VAL Chi-restraints excluded: chain OB residue 97 LYS Chi-restraints excluded: chain OB residue 162 LEU Chi-restraints excluded: chain PB residue 165 TYR Chi-restraints excluded: chain PB residue 168 GLU Chi-restraints excluded: chain QB residue 19 SER Chi-restraints excluded: chain QB residue 26 ASP Chi-restraints excluded: chain QB residue 73 ASP Chi-restraints excluded: chain QB residue 75 VAL Chi-restraints excluded: chain QB residue 154 GLN Chi-restraints excluded: chain QB residue 162 LEU Chi-restraints excluded: chain RB residue 11 LEU Chi-restraints excluded: chain RB residue 40 ILE Chi-restraints excluded: chain RB residue 165 TYR Chi-restraints excluded: chain RB residue 168 GLU Chi-restraints excluded: chain SB residue 8 LEU Chi-restraints excluded: chain SB residue 19 SER Chi-restraints excluded: chain SB residue 75 VAL Chi-restraints excluded: chain SB residue 97 LYS Chi-restraints excluded: chain SB residue 151 MET Chi-restraints excluded: chain TB residue 165 TYR Chi-restraints excluded: chain TB residue 168 GLU Chi-restraints excluded: chain UB residue 8 LEU Chi-restraints excluded: chain UB residue 19 SER Chi-restraints excluded: chain UB residue 75 VAL Chi-restraints excluded: chain UB residue 107 ASN Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1188 random chunks: chunk 708 optimal weight: 6.9990 chunk 457 optimal weight: 5.9990 chunk 683 optimal weight: 2.9990 chunk 344 optimal weight: 20.0000 chunk 224 optimal weight: 8.9990 chunk 221 optimal weight: 1.9990 chunk 727 optimal weight: 0.9980 chunk 780 optimal weight: 0.9990 chunk 566 optimal weight: 5.9990 chunk 106 optimal weight: 6.9990 chunk 900 optimal weight: 5.9990 overall best weight: 2.5988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: S 34 GLN ** B 121 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 34 GLN ** C 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 120 HIS H 146 GLN ** I 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 121 GLN O 34 GLN P 41 GLN P 148 GLN R 147 ASN W 148 GLN Y 41 GLN Y 131 GLN Z 34 GLN ** Z 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AA 121 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BA 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** FA 34 GLN ** FA 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** HA 34 GLN IA 41 GLN IA 120 HIS IA 146 GLN JA 34 GLN KA 41 GLN MA 130 GLN MA 146 GLN NA 34 GLN NA 150 HIS ** NA 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** PA 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** QA 41 GLN QA 120 HIS QA 148 GLN RA 34 GLN TA 34 GLN ** TA 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** YA 131 GLN YA 154 GLN ZA 34 GLN ** ZA 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AB 41 GLN BB 34 GLN DB 34 GLN ** DB 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** FB 34 GLN ** FB 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** HB 34 GLN ** HB 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** IB 147 ASN ** JB 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** LB 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** MB 120 HIS NB 34 GLN ** NB 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** OB 131 GLN ** OB 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** PB 34 GLN ** QB 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** QB 154 GLN UB 146 GLN Total number of N/Q/H flips: 44 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8180 moved from start: 0.3665 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.043 98136 Z= 0.215 Angle : 0.532 10.662 131508 Z= 0.268 Chirality : 0.036 0.207 15372 Planarity : 0.004 0.062 16776 Dihedral : 3.712 56.500 13242 Min Nonbonded Distance : 2.170 Molprobity Statistics. All-atom Clashscore : 9.24 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.73 % Favored : 99.27 % Rotamer: Outliers : 4.17 % Allowed : 27.73 % Favored : 68.10 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 4.45 (0.07), residues: 11988 helix: 3.30 (0.04), residues: 10584 sheet: None (None), residues: 0 loop : -0.40 (0.14), residues: 1404 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.001 TRP G 105 HIS 0.003 0.001 HISUB 51 PHE 0.017 0.002 PHE Y 122 TYR 0.024 0.001 TYRBB 128 ARG 0.007 0.000 ARGWA 71 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 23976 Ramachandran restraints generated. 11988 Oldfield, 0 Emsley, 11988 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 23976 Ramachandran restraints generated. 11988 Oldfield, 0 Emsley, 11988 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2736 residues out of total 10584 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 435 poor density : 2301 time to evaluate : 8.627 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: S 31 GLU cc_start: 0.7760 (tp30) cc_final: 0.7463 (tp30) REVERT: T 132 MET cc_start: 0.7924 (mtm) cc_final: 0.7651 (mtp) REVERT: T 151 MET cc_start: 0.7573 (OUTLIER) cc_final: 0.7307 (mpp) REVERT: B 155 GLU cc_start: 0.7742 (OUTLIER) cc_final: 0.7507 (mm-30) REVERT: C 31 GLU cc_start: 0.7786 (tp30) cc_final: 0.7519 (tp30) REVERT: C 168 GLU cc_start: 0.8374 (OUTLIER) cc_final: 0.8145 (mp0) REVERT: D 73 ASP cc_start: 0.7265 (OUTLIER) cc_final: 0.7049 (m-30) REVERT: D 151 MET cc_start: 0.7402 (OUTLIER) cc_final: 0.7141 (mpm) REVERT: F 73 ASP cc_start: 0.7330 (OUTLIER) cc_final: 0.7096 (m-30) REVERT: F 155 GLU cc_start: 0.7691 (OUTLIER) cc_final: 0.7403 (mm-30) REVERT: H 151 MET cc_start: 0.7452 (OUTLIER) cc_final: 0.7127 (mpp) REVERT: I 7 LYS cc_start: 0.7690 (mmmt) cc_final: 0.7155 (mmtm) REVERT: I 165 TYR cc_start: 0.9025 (OUTLIER) cc_final: 0.8760 (m-80) REVERT: J 151 MET cc_start: 0.7720 (OUTLIER) cc_final: 0.7498 (mpp) REVERT: K 31 GLU cc_start: 0.7911 (tp30) cc_final: 0.7692 (tp30) REVERT: L 28 GLU cc_start: 0.6851 (OUTLIER) cc_final: 0.6501 (mt-10) REVERT: M 39 GLU cc_start: 0.7721 (OUTLIER) cc_final: 0.7362 (pt0) REVERT: N 154 GLN cc_start: 0.7640 (mm-40) cc_final: 0.7363 (tp40) REVERT: P 73 ASP cc_start: 0.7260 (OUTLIER) cc_final: 0.7017 (m-30) REVERT: P 151 MET cc_start: 0.7409 (OUTLIER) cc_final: 0.7132 (mpt) REVERT: V 12 ARG cc_start: 0.7771 (OUTLIER) cc_final: 0.7487 (ttm-80) REVERT: V 165 TYR cc_start: 0.8941 (OUTLIER) cc_final: 0.8115 (m-80) REVERT: W 144 THR cc_start: 0.9175 (m) cc_final: 0.8879 (t) REVERT: Y 8 LEU cc_start: 0.9038 (OUTLIER) cc_final: 0.8822 (tp) REVERT: Y 49 ARG cc_start: 0.8408 (ttt90) cc_final: 0.8157 (ttt90) REVERT: Y 155 GLU cc_start: 0.7715 (OUTLIER) cc_final: 0.7468 (tm-30) REVERT: Z 31 GLU cc_start: 0.7799 (tp30) cc_final: 0.7514 (tp30) REVERT: Z 165 TYR cc_start: 0.9104 (OUTLIER) cc_final: 0.8689 (m-80) REVERT: AA 73 ASP cc_start: 0.7234 (OUTLIER) cc_final: 0.6939 (m-30) REVERT: BA 31 GLU cc_start: 0.7897 (tp30) cc_final: 0.7634 (tp30) REVERT: BA 168 GLU cc_start: 0.8525 (OUTLIER) cc_final: 0.8281 (mm-30) REVERT: CA 73 ASP cc_start: 0.7219 (OUTLIER) cc_final: 0.6992 (m-30) REVERT: CA 151 MET cc_start: 0.7415 (OUTLIER) cc_final: 0.7080 (mpt) REVERT: DA 31 GLU cc_start: 0.7881 (tp30) cc_final: 0.7518 (tp30) REVERT: GA 8 LEU cc_start: 0.8945 (OUTLIER) cc_final: 0.8744 (tp) REVERT: JA 31 GLU cc_start: 0.7893 (tp30) cc_final: 0.7620 (tp30) REVERT: KA 73 ASP cc_start: 0.7234 (OUTLIER) cc_final: 0.7025 (m-30) REVERT: KA 151 MET cc_start: 0.7416 (OUTLIER) cc_final: 0.6979 (mpt) REVERT: LA 31 GLU cc_start: 0.7900 (tp30) cc_final: 0.7621 (tp30) REVERT: MA 8 LEU cc_start: 0.8941 (OUTLIER) cc_final: 0.8724 (tp) REVERT: MA 151 MET cc_start: 0.7459 (OUTLIER) cc_final: 0.7156 (mpt) REVERT: NA 7 LYS cc_start: 0.7746 (OUTLIER) cc_final: 0.7396 (mtmm) REVERT: NA 31 GLU cc_start: 0.7853 (tp30) cc_final: 0.7605 (tp30) REVERT: OA 8 LEU cc_start: 0.8968 (OUTLIER) cc_final: 0.8744 (tp) REVERT: OA 73 ASP cc_start: 0.7342 (OUTLIER) cc_final: 0.7116 (m-30) REVERT: QA 73 ASP cc_start: 0.7301 (OUTLIER) cc_final: 0.7014 (m-30) REVERT: RA 31 GLU cc_start: 0.7878 (tp30) cc_final: 0.7608 (tp30) REVERT: RA 75 TYR cc_start: 0.8172 (m-10) cc_final: 0.7895 (m-10) REVERT: SA 71 ARG cc_start: 0.8496 (mmt90) cc_final: 0.8248 (mmp80) REVERT: SA 73 ASP cc_start: 0.7332 (OUTLIER) cc_final: 0.7057 (m-30) REVERT: SA 119 GLU cc_start: 0.7625 (OUTLIER) cc_final: 0.7413 (mt-10) REVERT: SA 151 MET cc_start: 0.7466 (OUTLIER) cc_final: 0.7094 (mpm) REVERT: TA 39 GLU cc_start: 0.7752 (OUTLIER) cc_final: 0.7489 (pt0) REVERT: UA 106 MET cc_start: 0.7811 (tpp) cc_final: 0.7566 (mmt) REVERT: UA 155 GLU cc_start: 0.7510 (OUTLIER) cc_final: 0.7256 (mm-30) REVERT: VA 7 LYS cc_start: 0.8036 (OUTLIER) cc_final: 0.7468 (mtmt) REVERT: VA 31 GLU cc_start: 0.7797 (tp30) cc_final: 0.7523 (tp30) REVERT: YA 8 LEU cc_start: 0.8886 (OUTLIER) cc_final: 0.8660 (tp) REVERT: YA 73 ASP cc_start: 0.7253 (OUTLIER) cc_final: 0.7002 (m-30) REVERT: YA 151 MET cc_start: 0.7352 (OUTLIER) cc_final: 0.7020 (mpm) REVERT: AB 8 LEU cc_start: 0.9006 (OUTLIER) cc_final: 0.8775 (tp) REVERT: AB 49 ARG cc_start: 0.8486 (ttm-80) cc_final: 0.8248 (ttt180) REVERT: AB 104 LYS cc_start: 0.8051 (OUTLIER) cc_final: 0.7614 (ttpt) REVERT: AB 106 MET cc_start: 0.7715 (tpp) cc_final: 0.7443 (OUTLIER) REVERT: BB 31 GLU cc_start: 0.7768 (tp30) cc_final: 0.7545 (tp30) REVERT: BB 168 GLU cc_start: 0.8394 (OUTLIER) cc_final: 0.8102 (mm-30) REVERT: CB 106 MET cc_start: 0.7714 (tpp) cc_final: 0.7471 (tpt) REVERT: DB 7 LYS cc_start: 0.7909 (OUTLIER) cc_final: 0.7647 (mppt) REVERT: EB 155 GLU cc_start: 0.7851 (OUTLIER) cc_final: 0.7413 (mm-30) REVERT: EB 190 GLN cc_start: 0.8072 (OUTLIER) cc_final: 0.7187 (mm110) REVERT: FB 7 LYS cc_start: 0.7821 (OUTLIER) cc_final: 0.7549 (mppt) REVERT: GB 120 HIS cc_start: 0.7428 (m90) cc_final: 0.7130 (m-70) REVERT: GB 151 MET cc_start: 0.7509 (OUTLIER) cc_final: 0.7297 (mpt) REVERT: HB 31 GLU cc_start: 0.7896 (tp30) cc_final: 0.7571 (tp30) REVERT: HB 65 LEU cc_start: 0.8891 (OUTLIER) cc_final: 0.8626 (tm) REVERT: HB 168 GLU cc_start: 0.8444 (OUTLIER) cc_final: 0.8242 (mm-30) REVERT: IB 71 ARG cc_start: 0.8475 (OUTLIER) cc_final: 0.8108 (mmt90) REVERT: IB 73 ASP cc_start: 0.7272 (OUTLIER) cc_final: 0.7016 (m-30) REVERT: IB 99 MET cc_start: 0.8234 (mtm) cc_final: 0.8026 (mtp) REVERT: IB 154 GLN cc_start: 0.7528 (tp-100) cc_final: 0.7246 (tp-100) REVERT: JB 31 GLU cc_start: 0.7938 (tp30) cc_final: 0.7736 (tp30) REVERT: JB 165 TYR cc_start: 0.9018 (OUTLIER) cc_final: 0.7948 (t80) REVERT: JB 168 GLU cc_start: 0.8541 (OUTLIER) cc_final: 0.8229 (mp0) REVERT: KB 8 LEU cc_start: 0.8969 (OUTLIER) cc_final: 0.8720 (tp) REVERT: LB 75 TYR cc_start: 0.8161 (m-10) cc_final: 0.7894 (m-10) REVERT: MB 49 ARG cc_start: 0.8516 (ttm110) cc_final: 0.8266 (ttm-80) REVERT: MB 73 ASP cc_start: 0.7279 (OUTLIER) cc_final: 0.7061 (m-30) REVERT: NB 148 LEU cc_start: 0.8751 (OUTLIER) cc_final: 0.8419 (tm) REVERT: OB 73 ASP cc_start: 0.7289 (OUTLIER) cc_final: 0.7063 (m-30) REVERT: OB 154 GLN cc_start: 0.7602 (mm-40) cc_final: 0.7349 (tp40) REVERT: PB 31 GLU cc_start: 0.7780 (tp30) cc_final: 0.7501 (tp30) REVERT: PB 165 TYR cc_start: 0.9064 (OUTLIER) cc_final: 0.8794 (m-80) REVERT: QB 73 ASP cc_start: 0.7331 (OUTLIER) cc_final: 0.7114 (m-30) REVERT: RB 31 GLU cc_start: 0.7896 (tp30) cc_final: 0.7651 (tp30) REVERT: SB 8 LEU cc_start: 0.8899 (OUTLIER) cc_final: 0.8664 (tp) REVERT: SB 151 MET cc_start: 0.7532 (OUTLIER) cc_final: 0.7008 (mpm) REVERT: SB 155 GLU cc_start: 0.7310 (mm-30) cc_final: 0.7085 (mm-30) REVERT: UB 8 LEU cc_start: 0.8896 (OUTLIER) cc_final: 0.8672 (tp) outliers start: 435 outliers final: 238 residues processed: 2456 average time/residue: 1.7149 time to fit residues: 5704.0204 Evaluate side-chains 2564 residues out of total 10584 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 301 poor density : 2263 time to evaluate : 8.539 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain S residue 148 LEU Chi-restraints excluded: chain S residue 165 TYR Chi-restraints excluded: chain T residue 19 SER Chi-restraints excluded: chain T residue 75 VAL Chi-restraints excluded: chain T residue 97 LYS Chi-restraints excluded: chain T residue 151 MET Chi-restraints excluded: chain T residue 155 GLU Chi-restraints excluded: chain T residue 156 MET Chi-restraints excluded: chain T residue 162 LEU Chi-restraints excluded: chain A residue 30 THR Chi-restraints excluded: chain B residue 19 SER Chi-restraints excluded: chain B residue 75 VAL Chi-restraints excluded: chain B residue 90 LYS Chi-restraints excluded: chain B residue 97 LYS Chi-restraints excluded: chain B residue 107 ASN Chi-restraints excluded: chain B residue 155 GLU Chi-restraints excluded: chain C residue 168 GLU Chi-restraints excluded: chain D residue 19 SER Chi-restraints excluded: chain D residue 73 ASP Chi-restraints excluded: chain D residue 75 VAL Chi-restraints excluded: chain D residue 138 SER Chi-restraints excluded: chain D residue 151 MET Chi-restraints excluded: chain D residue 156 MET Chi-restraints excluded: chain E residue 39 GLU Chi-restraints excluded: chain E residue 168 GLU Chi-restraints excluded: chain F residue 19 SER Chi-restraints excluded: chain F residue 42 LYS Chi-restraints excluded: chain F residue 73 ASP Chi-restraints excluded: chain F residue 75 VAL Chi-restraints excluded: chain F residue 107 ASN Chi-restraints excluded: chain F residue 155 GLU Chi-restraints excluded: chain G residue 39 GLU Chi-restraints excluded: chain G residue 165 TYR Chi-restraints excluded: chain G residue 168 GLU Chi-restraints excluded: chain H residue 19 SER Chi-restraints excluded: chain H residue 75 VAL Chi-restraints excluded: chain H residue 97 LYS Chi-restraints excluded: chain H residue 107 ASN Chi-restraints excluded: chain H residue 151 MET Chi-restraints excluded: chain I residue 56 VAL Chi-restraints excluded: chain I residue 98 GLU Chi-restraints excluded: chain I residue 165 TYR Chi-restraints excluded: chain I residue 168 GLU Chi-restraints excluded: chain I residue 171 LYS Chi-restraints excluded: chain J residue 19 SER Chi-restraints excluded: chain J residue 73 ASP Chi-restraints excluded: chain J residue 75 VAL Chi-restraints excluded: chain J residue 143 THR Chi-restraints excluded: chain J residue 151 MET Chi-restraints excluded: chain K residue 39 GLU Chi-restraints excluded: chain K residue 65 LEU Chi-restraints excluded: chain K residue 148 LEU Chi-restraints excluded: chain L residue 19 SER Chi-restraints excluded: chain L residue 28 GLU Chi-restraints excluded: chain L residue 75 VAL Chi-restraints excluded: chain L residue 78 ARG Chi-restraints excluded: chain L residue 90 LYS Chi-restraints excluded: chain L residue 97 LYS Chi-restraints excluded: chain L residue 107 ASN Chi-restraints excluded: chain L residue 155 GLU Chi-restraints excluded: chain L residue 162 LEU Chi-restraints excluded: chain M residue 39 GLU Chi-restraints excluded: chain M residue 65 LEU Chi-restraints excluded: chain M residue 165 TYR Chi-restraints excluded: chain M residue 168 GLU Chi-restraints excluded: chain N residue 19 SER Chi-restraints excluded: chain N residue 26 ASP Chi-restraints excluded: chain N residue 85 MET Chi-restraints excluded: chain N residue 97 LYS Chi-restraints excluded: chain N residue 151 MET Chi-restraints excluded: chain O residue 30 THR Chi-restraints excluded: chain O residue 165 TYR Chi-restraints excluded: chain O residue 168 GLU Chi-restraints excluded: chain P residue 19 SER Chi-restraints excluded: chain P residue 26 ASP Chi-restraints excluded: chain P residue 41 GLN Chi-restraints excluded: chain P residue 73 ASP Chi-restraints excluded: chain P residue 75 VAL Chi-restraints excluded: chain P residue 107 ASN Chi-restraints excluded: chain P residue 151 MET Chi-restraints excluded: chain P residue 162 LEU Chi-restraints excluded: chain Q residue 30 THR Chi-restraints excluded: chain Q residue 165 TYR Chi-restraints excluded: chain Q residue 168 GLU Chi-restraints excluded: chain R residue 19 SER Chi-restraints excluded: chain R residue 75 VAL Chi-restraints excluded: chain R residue 155 GLU Chi-restraints excluded: chain V residue 11 LEU Chi-restraints excluded: chain V residue 12 ARG Chi-restraints excluded: chain V residue 149 MET Chi-restraints excluded: chain V residue 165 TYR Chi-restraints excluded: chain V residue 168 GLU Chi-restraints excluded: chain W residue 19 SER Chi-restraints excluded: chain W residue 73 ASP Chi-restraints excluded: chain W residue 97 LYS Chi-restraints excluded: chain W residue 107 ASN Chi-restraints excluded: chain X residue 12 ARG Chi-restraints excluded: chain X residue 65 LEU Chi-restraints excluded: chain X residue 114 VAL Chi-restraints excluded: chain X residue 168 GLU Chi-restraints excluded: chain Y residue 8 LEU Chi-restraints excluded: chain Y residue 19 SER Chi-restraints excluded: chain Y residue 41 GLN Chi-restraints excluded: chain Y residue 75 VAL Chi-restraints excluded: chain Y residue 97 LYS Chi-restraints excluded: chain Y residue 107 ASN Chi-restraints excluded: chain Y residue 155 GLU Chi-restraints excluded: chain Z residue 165 TYR Chi-restraints excluded: chain AA residue 19 SER Chi-restraints excluded: chain AA residue 73 ASP Chi-restraints excluded: chain AA residue 75 VAL Chi-restraints excluded: chain AA residue 107 ASN Chi-restraints excluded: chain BA residue 39 GLU Chi-restraints excluded: chain BA residue 165 TYR Chi-restraints excluded: chain BA residue 168 GLU Chi-restraints excluded: chain CA residue 19 SER Chi-restraints excluded: chain CA residue 73 ASP Chi-restraints excluded: chain CA residue 75 VAL Chi-restraints excluded: chain CA residue 107 ASN Chi-restraints excluded: chain CA residue 151 MET Chi-restraints excluded: chain DA residue 148 LEU Chi-restraints excluded: chain DA residue 165 TYR Chi-restraints excluded: chain EA residue 19 SER Chi-restraints excluded: chain EA residue 75 VAL Chi-restraints excluded: chain EA residue 85 MET Chi-restraints excluded: chain EA residue 97 LYS Chi-restraints excluded: chain EA residue 107 ASN Chi-restraints excluded: chain EA residue 154 GLN Chi-restraints excluded: chain EA residue 155 GLU Chi-restraints excluded: chain FA residue 168 GLU Chi-restraints excluded: chain GA residue 8 LEU Chi-restraints excluded: chain GA residue 19 SER Chi-restraints excluded: chain GA residue 75 VAL Chi-restraints excluded: chain GA residue 97 LYS Chi-restraints excluded: chain GA residue 107 ASN Chi-restraints excluded: chain HA residue 165 TYR Chi-restraints excluded: chain IA residue 19 SER Chi-restraints excluded: chain IA residue 41 GLN Chi-restraints excluded: chain IA residue 75 VAL Chi-restraints excluded: chain IA residue 107 ASN Chi-restraints excluded: chain JA residue 165 TYR Chi-restraints excluded: chain JA residue 168 GLU Chi-restraints excluded: chain KA residue 19 SER Chi-restraints excluded: chain KA residue 41 GLN Chi-restraints excluded: chain KA residue 73 ASP Chi-restraints excluded: chain KA residue 75 VAL Chi-restraints excluded: chain KA residue 107 ASN Chi-restraints excluded: chain KA residue 151 MET Chi-restraints excluded: chain KA residue 155 GLU Chi-restraints excluded: chain LA residue 165 TYR Chi-restraints excluded: chain LA residue 168 GLU Chi-restraints excluded: chain MA residue 8 LEU Chi-restraints excluded: chain MA residue 19 SER Chi-restraints excluded: chain MA residue 75 VAL Chi-restraints excluded: chain MA residue 97 LYS Chi-restraints excluded: chain MA residue 107 ASN Chi-restraints excluded: chain MA residue 151 MET Chi-restraints excluded: chain NA residue 7 LYS Chi-restraints excluded: chain NA residue 39 GLU Chi-restraints excluded: chain NA residue 150 HIS Chi-restraints excluded: chain NA residue 165 TYR Chi-restraints excluded: chain NA residue 168 GLU Chi-restraints excluded: chain OA residue 8 LEU Chi-restraints excluded: chain OA residue 19 SER Chi-restraints excluded: chain OA residue 73 ASP Chi-restraints excluded: chain OA residue 107 ASN Chi-restraints excluded: chain OA residue 155 GLU Chi-restraints excluded: chain PA residue 39 GLU Chi-restraints excluded: chain PA residue 168 GLU Chi-restraints excluded: chain PA residue 171 LYS Chi-restraints excluded: chain QA residue 19 SER Chi-restraints excluded: chain QA residue 73 ASP Chi-restraints excluded: chain QA residue 75 VAL Chi-restraints excluded: chain QA residue 107 ASN Chi-restraints excluded: chain QA residue 162 LEU Chi-restraints excluded: chain RA residue 168 GLU Chi-restraints excluded: chain SA residue 19 SER Chi-restraints excluded: chain SA residue 73 ASP Chi-restraints excluded: chain SA residue 92 MET Chi-restraints excluded: chain SA residue 107 ASN Chi-restraints excluded: chain SA residue 119 GLU Chi-restraints excluded: chain SA residue 151 MET Chi-restraints excluded: chain TA residue 39 GLU Chi-restraints excluded: chain TA residue 98 GLU Chi-restraints excluded: chain TA residue 168 GLU Chi-restraints excluded: chain UA residue 19 SER Chi-restraints excluded: chain UA residue 107 ASN Chi-restraints excluded: chain UA residue 155 GLU Chi-restraints excluded: chain VA residue 7 LYS Chi-restraints excluded: chain VA residue 165 TYR Chi-restraints excluded: chain VA residue 168 GLU Chi-restraints excluded: chain WA residue 19 SER Chi-restraints excluded: chain WA residue 26 ASP Chi-restraints excluded: chain WA residue 75 VAL Chi-restraints excluded: chain WA residue 90 LYS Chi-restraints excluded: chain WA residue 97 LYS Chi-restraints excluded: chain WA residue 107 ASN Chi-restraints excluded: chain XA residue 165 TYR Chi-restraints excluded: chain XA residue 168 GLU Chi-restraints excluded: chain YA residue 8 LEU Chi-restraints excluded: chain YA residue 19 SER Chi-restraints excluded: chain YA residue 73 ASP Chi-restraints excluded: chain YA residue 75 VAL Chi-restraints excluded: chain YA residue 97 LYS Chi-restraints excluded: chain YA residue 107 ASN Chi-restraints excluded: chain YA residue 151 MET Chi-restraints excluded: chain YA residue 162 LEU Chi-restraints excluded: chain ZA residue 11 LEU Chi-restraints excluded: chain ZA residue 165 TYR Chi-restraints excluded: chain AB residue 8 LEU Chi-restraints excluded: chain AB residue 19 SER Chi-restraints excluded: chain AB residue 26 ASP Chi-restraints excluded: chain AB residue 75 VAL Chi-restraints excluded: chain AB residue 97 LYS Chi-restraints excluded: chain AB residue 104 LYS Chi-restraints excluded: chain AB residue 107 ASN Chi-restraints excluded: chain BB residue 39 GLU Chi-restraints excluded: chain BB residue 89 MET Chi-restraints excluded: chain BB residue 165 TYR Chi-restraints excluded: chain BB residue 168 GLU Chi-restraints excluded: chain CB residue 19 SER Chi-restraints excluded: chain CB residue 26 ASP Chi-restraints excluded: chain CB residue 75 VAL Chi-restraints excluded: chain CB residue 107 ASN Chi-restraints excluded: chain DB residue 7 LYS Chi-restraints excluded: chain DB residue 30 THR Chi-restraints excluded: chain DB residue 165 TYR Chi-restraints excluded: chain DB residue 168 GLU Chi-restraints excluded: chain EB residue 19 SER Chi-restraints excluded: chain EB residue 73 ASP Chi-restraints excluded: chain EB residue 107 ASN Chi-restraints excluded: chain EB residue 141 THR Chi-restraints excluded: chain EB residue 143 THR Chi-restraints excluded: chain EB residue 155 GLU Chi-restraints excluded: chain EB residue 190 GLN Chi-restraints excluded: chain FB residue 7 LYS Chi-restraints excluded: chain FB residue 168 GLU Chi-restraints excluded: chain GB residue 19 SER Chi-restraints excluded: chain GB residue 97 LYS Chi-restraints excluded: chain GB residue 151 MET Chi-restraints excluded: chain HB residue 65 LEU Chi-restraints excluded: chain HB residue 165 TYR Chi-restraints excluded: chain HB residue 168 GLU Chi-restraints excluded: chain IB residue 19 SER Chi-restraints excluded: chain IB residue 71 ARG Chi-restraints excluded: chain IB residue 73 ASP Chi-restraints excluded: chain IB residue 75 VAL Chi-restraints excluded: chain IB residue 85 MET Chi-restraints excluded: chain IB residue 97 LYS Chi-restraints excluded: chain IB residue 119 GLU Chi-restraints excluded: chain JB residue 148 LEU Chi-restraints excluded: chain JB residue 165 TYR Chi-restraints excluded: chain JB residue 168 GLU Chi-restraints excluded: chain KB residue 8 LEU Chi-restraints excluded: chain KB residue 19 SER Chi-restraints excluded: chain KB residue 42 LYS Chi-restraints excluded: chain KB residue 75 VAL Chi-restraints excluded: chain KB residue 97 LYS Chi-restraints excluded: chain LB residue 11 LEU Chi-restraints excluded: chain LB residue 30 THR Chi-restraints excluded: chain LB residue 165 TYR Chi-restraints excluded: chain LB residue 168 GLU Chi-restraints excluded: chain LB residue 171 LYS Chi-restraints excluded: chain MB residue 19 SER Chi-restraints excluded: chain MB residue 73 ASP Chi-restraints excluded: chain MB residue 75 VAL Chi-restraints excluded: chain MB residue 97 LYS Chi-restraints excluded: chain NB residue 11 LEU Chi-restraints excluded: chain NB residue 39 GLU Chi-restraints excluded: chain NB residue 148 LEU Chi-restraints excluded: chain NB residue 165 TYR Chi-restraints excluded: chain OB residue 19 SER Chi-restraints excluded: chain OB residue 73 ASP Chi-restraints excluded: chain OB residue 75 VAL Chi-restraints excluded: chain OB residue 97 LYS Chi-restraints excluded: chain OB residue 162 LEU Chi-restraints excluded: chain PB residue 165 TYR Chi-restraints excluded: chain PB residue 168 GLU Chi-restraints excluded: chain QB residue 19 SER Chi-restraints excluded: chain QB residue 26 ASP Chi-restraints excluded: chain QB residue 73 ASP Chi-restraints excluded: chain QB residue 75 VAL Chi-restraints excluded: chain QB residue 107 ASN Chi-restraints excluded: chain RB residue 11 LEU Chi-restraints excluded: chain RB residue 40 ILE Chi-restraints excluded: chain RB residue 165 TYR Chi-restraints excluded: chain RB residue 168 GLU Chi-restraints excluded: chain SB residue 8 LEU Chi-restraints excluded: chain SB residue 19 SER Chi-restraints excluded: chain SB residue 75 VAL Chi-restraints excluded: chain SB residue 97 LYS Chi-restraints excluded: chain SB residue 151 MET Chi-restraints excluded: chain TB residue 65 LEU Chi-restraints excluded: chain TB residue 149 MET Chi-restraints excluded: chain TB residue 165 TYR Chi-restraints excluded: chain TB residue 168 GLU Chi-restraints excluded: chain UB residue 8 LEU Chi-restraints excluded: chain UB residue 19 SER Chi-restraints excluded: chain UB residue 75 VAL Chi-restraints excluded: chain UB residue 107 ASN Chi-restraints excluded: chain UB residue 162 LEU Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1188 random chunks: chunk 1041 optimal weight: 4.9990 chunk 1096 optimal weight: 4.9990 chunk 1000 optimal weight: 4.9990 chunk 1067 optimal weight: 4.9990 chunk 642 optimal weight: 5.9990 chunk 464 optimal weight: 3.9990 chunk 837 optimal weight: 10.0000 chunk 327 optimal weight: 1.9990 chunk 964 optimal weight: 0.8980 chunk 1009 optimal weight: 5.9990 chunk 1063 optimal weight: 1.9990 overall best weight: 2.7788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: S 34 GLN ** B 121 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 147 ASN C 34 GLN ** C 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 34 GLN ** E 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 120 HIS ** H 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 147 ASN ** I 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 147 ASN L 147 ASN N 121 GLN O 34 GLN P 41 GLN R 146 GLN W 148 GLN Y 41 GLN Y 131 GLN Z 34 GLN ** Z 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AA 121 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BA 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** FA 34 GLN ** FA 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** HA 34 GLN IA 41 GLN IA 120 HIS IA 146 GLN JA 34 GLN KA 41 GLN MA 41 GLN NA 34 GLN ** NA 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** PA 172 ASN QA 120 HIS RA 14 ASN RA 34 GLN ** SA 121 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** TA 34 GLN ** TA 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** UA 131 GLN UA 154 GLN YA 41 GLN ZA 34 GLN ** ZA 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BB 34 GLN DB 34 GLN ** DB 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** FB 34 GLN ** FB 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** HB 34 GLN ** HB 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** JB 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** LB 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** MB 120 HIS NB 34 GLN ** NB 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** OB 131 GLN ** OB 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** PB 34 GLN ** QB 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** QB 154 GLN TB 34 GLN UB 146 GLN UB 147 ASN Total number of N/Q/H flips: 46 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8185 moved from start: 0.3698 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.048 98136 Z= 0.224 Angle : 0.541 10.153 131508 Z= 0.273 Chirality : 0.036 0.258 15372 Planarity : 0.004 0.064 16776 Dihedral : 3.717 56.364 13242 Min Nonbonded Distance : 2.170 Molprobity Statistics. All-atom Clashscore : 9.37 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.75 % Favored : 99.25 % Rotamer: Outliers : 3.98 % Allowed : 28.02 % Favored : 68.00 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 4.44 (0.07), residues: 11988 helix: 3.29 (0.04), residues: 10584 sheet: None (None), residues: 0 loop : -0.32 (0.15), residues: 1404 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRPBB 105 HIS 0.004 0.001 HISNA 150 PHE 0.017 0.002 PHE T 122 TYR 0.020 0.001 TYRBB 128 ARG 0.007 0.000 ARGLA 164 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 23976 Ramachandran restraints generated. 11988 Oldfield, 0 Emsley, 11988 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 23976 Ramachandran restraints generated. 11988 Oldfield, 0 Emsley, 11988 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2707 residues out of total 10584 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 416 poor density : 2291 time to evaluate : 9.037 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: S 31 GLU cc_start: 0.7720 (tp30) cc_final: 0.7432 (tp30) REVERT: T 132 MET cc_start: 0.7918 (mtm) cc_final: 0.7626 (mtp) REVERT: T 151 MET cc_start: 0.7575 (OUTLIER) cc_final: 0.7320 (mpp) REVERT: B 155 GLU cc_start: 0.7802 (OUTLIER) cc_final: 0.7445 (mm-30) REVERT: C 31 GLU cc_start: 0.7791 (tp30) cc_final: 0.7522 (tp30) REVERT: C 168 GLU cc_start: 0.8376 (OUTLIER) cc_final: 0.8175 (mp0) REVERT: D 73 ASP cc_start: 0.7267 (OUTLIER) cc_final: 0.7041 (m-30) REVERT: D 151 MET cc_start: 0.7399 (OUTLIER) cc_final: 0.7170 (mpm) REVERT: F 73 ASP cc_start: 0.7342 (OUTLIER) cc_final: 0.7114 (m-30) REVERT: F 155 GLU cc_start: 0.7670 (OUTLIER) cc_final: 0.7357 (mm-30) REVERT: H 151 MET cc_start: 0.7451 (OUTLIER) cc_final: 0.7183 (mpp) REVERT: I 7 LYS cc_start: 0.7708 (mmmt) cc_final: 0.7171 (mmtm) REVERT: I 38 LYS cc_start: 0.8746 (OUTLIER) cc_final: 0.8492 (tttp) REVERT: I 165 TYR cc_start: 0.9063 (OUTLIER) cc_final: 0.8759 (m-80) REVERT: K 31 GLU cc_start: 0.7911 (tp30) cc_final: 0.7682 (tp30) REVERT: L 28 GLU cc_start: 0.6850 (OUTLIER) cc_final: 0.6476 (mt-10) REVERT: M 39 GLU cc_start: 0.7725 (OUTLIER) cc_final: 0.7360 (pt0) REVERT: N 119 GLU cc_start: 0.7445 (OUTLIER) cc_final: 0.7128 (mt-10) REVERT: N 154 GLN cc_start: 0.7651 (mm-40) cc_final: 0.7360 (tp40) REVERT: P 73 ASP cc_start: 0.7262 (OUTLIER) cc_final: 0.7002 (m-30) REVERT: P 151 MET cc_start: 0.7409 (OUTLIER) cc_final: 0.7146 (mpt) REVERT: R 99 MET cc_start: 0.8444 (mtp) cc_final: 0.8047 (mtm) REVERT: V 12 ARG cc_start: 0.7779 (OUTLIER) cc_final: 0.7495 (ttm-80) REVERT: V 165 TYR cc_start: 0.8959 (OUTLIER) cc_final: 0.8085 (m-80) REVERT: W 73 ASP cc_start: 0.7270 (OUTLIER) cc_final: 0.6917 (m-30) REVERT: W 144 THR cc_start: 0.9178 (m) cc_final: 0.8876 (t) REVERT: W 162 LEU cc_start: 0.8577 (OUTLIER) cc_final: 0.8329 (tp) REVERT: Y 8 LEU cc_start: 0.9040 (OUTLIER) cc_final: 0.8806 (tp) REVERT: Y 155 GLU cc_start: 0.7783 (OUTLIER) cc_final: 0.7544 (tm-30) REVERT: Z 31 GLU cc_start: 0.7807 (tp30) cc_final: 0.7519 (tp30) REVERT: Z 165 TYR cc_start: 0.9120 (OUTLIER) cc_final: 0.8686 (m-80) REVERT: AA 73 ASP cc_start: 0.7194 (OUTLIER) cc_final: 0.6915 (m-30) REVERT: BA 31 GLU cc_start: 0.7891 (tp30) cc_final: 0.7634 (tp30) REVERT: BA 168 GLU cc_start: 0.8530 (OUTLIER) cc_final: 0.8284 (mm-30) REVERT: CA 73 ASP cc_start: 0.7223 (OUTLIER) cc_final: 0.6997 (m-30) REVERT: CA 151 MET cc_start: 0.7428 (OUTLIER) cc_final: 0.7068 (mpt) REVERT: DA 31 GLU cc_start: 0.7862 (tp30) cc_final: 0.7510 (tp30) REVERT: GA 8 LEU cc_start: 0.8946 (OUTLIER) cc_final: 0.8729 (tp) REVERT: IA 162 LEU cc_start: 0.8635 (OUTLIER) cc_final: 0.8371 (mp) REVERT: JA 31 GLU cc_start: 0.7892 (tp30) cc_final: 0.7620 (tp30) REVERT: KA 73 ASP cc_start: 0.7226 (OUTLIER) cc_final: 0.7010 (m-30) REVERT: KA 151 MET cc_start: 0.7396 (OUTLIER) cc_final: 0.6965 (mpt) REVERT: LA 31 GLU cc_start: 0.7893 (tp30) cc_final: 0.7649 (tp30) REVERT: MA 8 LEU cc_start: 0.8924 (OUTLIER) cc_final: 0.8689 (tp) REVERT: MA 49 ARG cc_start: 0.8256 (ttt180) cc_final: 0.8053 (ttt180) REVERT: MA 151 MET cc_start: 0.7459 (OUTLIER) cc_final: 0.7125 (mpt) REVERT: NA 7 LYS cc_start: 0.7746 (OUTLIER) cc_final: 0.7445 (mtmt) REVERT: NA 31 GLU cc_start: 0.7854 (tp30) cc_final: 0.7607 (tp30) REVERT: OA 8 LEU cc_start: 0.8971 (OUTLIER) cc_final: 0.8742 (tp) REVERT: OA 73 ASP cc_start: 0.7335 (OUTLIER) cc_final: 0.7122 (m-30) REVERT: QA 73 ASP cc_start: 0.7315 (OUTLIER) cc_final: 0.7029 (m-30) REVERT: RA 31 GLU cc_start: 0.7860 (tp30) cc_final: 0.7590 (tp30) REVERT: RA 75 TYR cc_start: 0.8143 (m-10) cc_final: 0.7855 (m-10) REVERT: SA 73 ASP cc_start: 0.7334 (OUTLIER) cc_final: 0.7065 (m-30) REVERT: SA 119 GLU cc_start: 0.7642 (OUTLIER) cc_final: 0.7427 (mt-10) REVERT: SA 151 MET cc_start: 0.7482 (OUTLIER) cc_final: 0.7103 (mpm) REVERT: TA 39 GLU cc_start: 0.7745 (OUTLIER) cc_final: 0.7472 (pt0) REVERT: UA 106 MET cc_start: 0.7826 (tpp) cc_final: 0.7584 (mmt) REVERT: UA 155 GLU cc_start: 0.7486 (OUTLIER) cc_final: 0.7252 (mm-30) REVERT: VA 7 LYS cc_start: 0.8041 (OUTLIER) cc_final: 0.7477 (mtmt) REVERT: VA 31 GLU cc_start: 0.7796 (tp30) cc_final: 0.7594 (tp30) REVERT: YA 8 LEU cc_start: 0.8868 (OUTLIER) cc_final: 0.8653 (tp) REVERT: YA 73 ASP cc_start: 0.7244 (OUTLIER) cc_final: 0.7006 (m-30) REVERT: YA 151 MET cc_start: 0.7357 (OUTLIER) cc_final: 0.7036 (mpm) REVERT: AB 8 LEU cc_start: 0.9009 (OUTLIER) cc_final: 0.8774 (tp) REVERT: AB 49 ARG cc_start: 0.8511 (ttm-80) cc_final: 0.8277 (ttt180) REVERT: AB 104 LYS cc_start: 0.8073 (OUTLIER) cc_final: 0.7666 (ttpt) REVERT: AB 106 MET cc_start: 0.7730 (tpp) cc_final: 0.7460 (OUTLIER) REVERT: AB 162 LEU cc_start: 0.8615 (OUTLIER) cc_final: 0.8363 (mp) REVERT: BB 92 LEU cc_start: 0.8564 (OUTLIER) cc_final: 0.8330 (tt) REVERT: CB 106 MET cc_start: 0.7705 (tpp) cc_final: 0.7468 (tpt) REVERT: CB 119 GLU cc_start: 0.7590 (tt0) cc_final: 0.7322 (mt-10) REVERT: DB 7 LYS cc_start: 0.7940 (OUTLIER) cc_final: 0.7685 (mppt) REVERT: EB 155 GLU cc_start: 0.7843 (OUTLIER) cc_final: 0.7427 (mm-30) REVERT: EB 190 GLN cc_start: 0.8085 (OUTLIER) cc_final: 0.7201 (mm110) REVERT: FB 7 LYS cc_start: 0.7860 (OUTLIER) cc_final: 0.7580 (mppt) REVERT: GB 120 HIS cc_start: 0.7426 (m90) cc_final: 0.7129 (m-70) REVERT: GB 151 MET cc_start: 0.7516 (OUTLIER) cc_final: 0.7301 (mpt) REVERT: HB 31 GLU cc_start: 0.7882 (tp30) cc_final: 0.7615 (tp30) REVERT: HB 65 LEU cc_start: 0.8883 (OUTLIER) cc_final: 0.8589 (tm) REVERT: HB 168 GLU cc_start: 0.8453 (OUTLIER) cc_final: 0.8223 (mm-30) REVERT: IB 71 ARG cc_start: 0.8499 (OUTLIER) cc_final: 0.8095 (mmt90) REVERT: IB 73 ASP cc_start: 0.7271 (OUTLIER) cc_final: 0.7018 (m-30) REVERT: IB 154 GLN cc_start: 0.7524 (tp-100) cc_final: 0.7247 (tp-100) REVERT: JB 165 TYR cc_start: 0.9030 (OUTLIER) cc_final: 0.7965 (t80) REVERT: JB 168 GLU cc_start: 0.8547 (OUTLIER) cc_final: 0.8233 (mp0) REVERT: KB 8 LEU cc_start: 0.8975 (OUTLIER) cc_final: 0.8733 (tp) REVERT: LB 75 TYR cc_start: 0.8153 (m-10) cc_final: 0.7930 (m-10) REVERT: MB 49 ARG cc_start: 0.8532 (ttm110) cc_final: 0.8270 (ttm-80) REVERT: MB 73 ASP cc_start: 0.7284 (OUTLIER) cc_final: 0.7065 (m-30) REVERT: OB 73 ASP cc_start: 0.7301 (OUTLIER) cc_final: 0.7072 (m-30) REVERT: OB 154 GLN cc_start: 0.7584 (mm-40) cc_final: 0.7351 (tp-100) REVERT: PB 31 GLU cc_start: 0.7788 (tp30) cc_final: 0.7494 (tp30) REVERT: PB 165 TYR cc_start: 0.9080 (OUTLIER) cc_final: 0.8839 (m-80) REVERT: QB 49 ARG cc_start: 0.8535 (ttm-80) cc_final: 0.8322 (ttt180) REVERT: QB 73 ASP cc_start: 0.7329 (OUTLIER) cc_final: 0.7113 (m-30) REVERT: QB 154 GLN cc_start: 0.7393 (OUTLIER) cc_final: 0.6941 (pt0) REVERT: RB 31 GLU cc_start: 0.7901 (tp30) cc_final: 0.7648 (tp30) REVERT: SB 8 LEU cc_start: 0.8897 (OUTLIER) cc_final: 0.8663 (tp) REVERT: SB 73 ASP cc_start: 0.7181 (OUTLIER) cc_final: 0.6975 (m-30) REVERT: SB 151 MET cc_start: 0.7538 (OUTLIER) cc_final: 0.7016 (mpm) REVERT: UB 8 LEU cc_start: 0.8904 (OUTLIER) cc_final: 0.8669 (tp) outliers start: 416 outliers final: 243 residues processed: 2441 average time/residue: 1.7278 time to fit residues: 5714.3027 Evaluate side-chains 2556 residues out of total 10584 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 312 poor density : 2244 time to evaluate : 8.748 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain S residue 39 GLU Chi-restraints excluded: chain S residue 165 TYR Chi-restraints excluded: chain T residue 19 SER Chi-restraints excluded: chain T residue 75 VAL Chi-restraints excluded: chain T residue 97 LYS Chi-restraints excluded: chain T residue 151 MET Chi-restraints excluded: chain T residue 155 GLU Chi-restraints excluded: chain T residue 156 MET Chi-restraints excluded: chain T residue 162 LEU Chi-restraints excluded: chain B residue 19 SER Chi-restraints excluded: chain B residue 75 VAL Chi-restraints excluded: chain B residue 97 LYS Chi-restraints excluded: chain B residue 107 ASN Chi-restraints excluded: chain B residue 155 GLU Chi-restraints excluded: chain C residue 168 GLU Chi-restraints excluded: chain D residue 19 SER Chi-restraints excluded: chain D residue 73 ASP Chi-restraints excluded: chain D residue 75 VAL Chi-restraints excluded: chain D residue 85 MET Chi-restraints excluded: chain D residue 138 SER Chi-restraints excluded: chain D residue 151 MET Chi-restraints excluded: chain D residue 156 MET Chi-restraints excluded: chain E residue 39 GLU Chi-restraints excluded: chain E residue 168 GLU Chi-restraints excluded: chain F residue 19 SER Chi-restraints excluded: chain F residue 73 ASP Chi-restraints excluded: chain F residue 75 VAL Chi-restraints excluded: chain F residue 107 ASN Chi-restraints excluded: chain F residue 155 GLU Chi-restraints excluded: chain F residue 162 LEU Chi-restraints excluded: chain G residue 39 GLU Chi-restraints excluded: chain G residue 165 TYR Chi-restraints excluded: chain G residue 168 GLU Chi-restraints excluded: chain H residue 19 SER Chi-restraints excluded: chain H residue 75 VAL Chi-restraints excluded: chain H residue 97 LYS Chi-restraints excluded: chain H residue 107 ASN Chi-restraints excluded: chain H residue 151 MET Chi-restraints excluded: chain I residue 38 LYS Chi-restraints excluded: chain I residue 56 VAL Chi-restraints excluded: chain I residue 98 GLU Chi-restraints excluded: chain I residue 165 TYR Chi-restraints excluded: chain I residue 168 GLU Chi-restraints excluded: chain I residue 171 LYS Chi-restraints excluded: chain J residue 19 SER Chi-restraints excluded: chain J residue 73 ASP Chi-restraints excluded: chain J residue 75 VAL Chi-restraints excluded: chain J residue 97 LYS Chi-restraints excluded: chain J residue 143 THR Chi-restraints excluded: chain J residue 151 MET Chi-restraints excluded: chain K residue 39 GLU Chi-restraints excluded: chain K residue 65 LEU Chi-restraints excluded: chain K residue 148 LEU Chi-restraints excluded: chain L residue 19 SER Chi-restraints excluded: chain L residue 28 GLU Chi-restraints excluded: chain L residue 75 VAL Chi-restraints excluded: chain L residue 78 ARG Chi-restraints excluded: chain L residue 97 LYS Chi-restraints excluded: chain L residue 107 ASN Chi-restraints excluded: chain L residue 155 GLU Chi-restraints excluded: chain L residue 162 LEU Chi-restraints excluded: chain M residue 39 GLU Chi-restraints excluded: chain M residue 65 LEU Chi-restraints excluded: chain M residue 165 TYR Chi-restraints excluded: chain M residue 168 GLU Chi-restraints excluded: chain N residue 19 SER Chi-restraints excluded: chain N residue 26 ASP Chi-restraints excluded: chain N residue 85 MET Chi-restraints excluded: chain N residue 97 LYS Chi-restraints excluded: chain N residue 119 GLU Chi-restraints excluded: chain N residue 151 MET Chi-restraints excluded: chain O residue 30 THR Chi-restraints excluded: chain O residue 165 TYR Chi-restraints excluded: chain O residue 168 GLU Chi-restraints excluded: chain P residue 19 SER Chi-restraints excluded: chain P residue 26 ASP Chi-restraints excluded: chain P residue 41 GLN Chi-restraints excluded: chain P residue 73 ASP Chi-restraints excluded: chain P residue 75 VAL Chi-restraints excluded: chain P residue 107 ASN Chi-restraints excluded: chain P residue 151 MET Chi-restraints excluded: chain P residue 162 LEU Chi-restraints excluded: chain Q residue 30 THR Chi-restraints excluded: chain Q residue 165 TYR Chi-restraints excluded: chain Q residue 168 GLU Chi-restraints excluded: chain R residue 19 SER Chi-restraints excluded: chain R residue 75 VAL Chi-restraints excluded: chain R residue 97 LYS Chi-restraints excluded: chain R residue 155 GLU Chi-restraints excluded: chain V residue 11 LEU Chi-restraints excluded: chain V residue 12 ARG Chi-restraints excluded: chain V residue 149 MET Chi-restraints excluded: chain V residue 165 TYR Chi-restraints excluded: chain V residue 168 GLU Chi-restraints excluded: chain W residue 19 SER Chi-restraints excluded: chain W residue 73 ASP Chi-restraints excluded: chain W residue 97 LYS Chi-restraints excluded: chain W residue 107 ASN Chi-restraints excluded: chain W residue 162 LEU Chi-restraints excluded: chain X residue 12 ARG Chi-restraints excluded: chain X residue 65 LEU Chi-restraints excluded: chain X residue 85 LEU Chi-restraints excluded: chain X residue 114 VAL Chi-restraints excluded: chain Y residue 8 LEU Chi-restraints excluded: chain Y residue 19 SER Chi-restraints excluded: chain Y residue 75 VAL Chi-restraints excluded: chain Y residue 97 LYS Chi-restraints excluded: chain Y residue 107 ASN Chi-restraints excluded: chain Y residue 155 GLU Chi-restraints excluded: chain Z residue 165 TYR Chi-restraints excluded: chain AA residue 19 SER Chi-restraints excluded: chain AA residue 73 ASP Chi-restraints excluded: chain AA residue 75 VAL Chi-restraints excluded: chain AA residue 107 ASN Chi-restraints excluded: chain BA residue 39 GLU Chi-restraints excluded: chain BA residue 165 TYR Chi-restraints excluded: chain BA residue 168 GLU Chi-restraints excluded: chain CA residue 19 SER Chi-restraints excluded: chain CA residue 73 ASP Chi-restraints excluded: chain CA residue 75 VAL Chi-restraints excluded: chain CA residue 107 ASN Chi-restraints excluded: chain CA residue 151 MET Chi-restraints excluded: chain DA residue 148 LEU Chi-restraints excluded: chain DA residue 165 TYR Chi-restraints excluded: chain EA residue 19 SER Chi-restraints excluded: chain EA residue 75 VAL Chi-restraints excluded: chain EA residue 85 MET Chi-restraints excluded: chain EA residue 97 LYS Chi-restraints excluded: chain EA residue 107 ASN Chi-restraints excluded: chain EA residue 154 GLN Chi-restraints excluded: chain EA residue 155 GLU Chi-restraints excluded: chain FA residue 168 GLU Chi-restraints excluded: chain GA residue 8 LEU Chi-restraints excluded: chain GA residue 19 SER Chi-restraints excluded: chain GA residue 75 VAL Chi-restraints excluded: chain GA residue 97 LYS Chi-restraints excluded: chain GA residue 107 ASN Chi-restraints excluded: chain HA residue 30 THR Chi-restraints excluded: chain HA residue 165 TYR Chi-restraints excluded: chain IA residue 19 SER Chi-restraints excluded: chain IA residue 42 LYS Chi-restraints excluded: chain IA residue 75 VAL Chi-restraints excluded: chain IA residue 107 ASN Chi-restraints excluded: chain IA residue 119 GLU Chi-restraints excluded: chain IA residue 162 LEU Chi-restraints excluded: chain JA residue 165 TYR Chi-restraints excluded: chain JA residue 168 GLU Chi-restraints excluded: chain KA residue 19 SER Chi-restraints excluded: chain KA residue 73 ASP Chi-restraints excluded: chain KA residue 75 VAL Chi-restraints excluded: chain KA residue 107 ASN Chi-restraints excluded: chain KA residue 151 MET Chi-restraints excluded: chain KA residue 155 GLU Chi-restraints excluded: chain LA residue 165 TYR Chi-restraints excluded: chain MA residue 8 LEU Chi-restraints excluded: chain MA residue 19 SER Chi-restraints excluded: chain MA residue 75 VAL Chi-restraints excluded: chain MA residue 97 LYS Chi-restraints excluded: chain MA residue 107 ASN Chi-restraints excluded: chain MA residue 151 MET Chi-restraints excluded: chain NA residue 7 LYS Chi-restraints excluded: chain NA residue 39 GLU Chi-restraints excluded: chain NA residue 165 TYR Chi-restraints excluded: chain NA residue 168 GLU Chi-restraints excluded: chain OA residue 8 LEU Chi-restraints excluded: chain OA residue 19 SER Chi-restraints excluded: chain OA residue 73 ASP Chi-restraints excluded: chain OA residue 107 ASN Chi-restraints excluded: chain OA residue 155 GLU Chi-restraints excluded: chain PA residue 39 GLU Chi-restraints excluded: chain PA residue 168 GLU Chi-restraints excluded: chain PA residue 171 LYS Chi-restraints excluded: chain QA residue 19 SER Chi-restraints excluded: chain QA residue 41 GLN Chi-restraints excluded: chain QA residue 73 ASP Chi-restraints excluded: chain QA residue 75 VAL Chi-restraints excluded: chain QA residue 107 ASN Chi-restraints excluded: chain QA residue 162 LEU Chi-restraints excluded: chain RA residue 168 GLU Chi-restraints excluded: chain SA residue 19 SER Chi-restraints excluded: chain SA residue 73 ASP Chi-restraints excluded: chain SA residue 92 MET Chi-restraints excluded: chain SA residue 107 ASN Chi-restraints excluded: chain SA residue 119 GLU Chi-restraints excluded: chain SA residue 151 MET Chi-restraints excluded: chain SA residue 162 LEU Chi-restraints excluded: chain TA residue 39 GLU Chi-restraints excluded: chain TA residue 98 GLU Chi-restraints excluded: chain TA residue 168 GLU Chi-restraints excluded: chain UA residue 19 SER Chi-restraints excluded: chain UA residue 107 ASN Chi-restraints excluded: chain UA residue 155 GLU Chi-restraints excluded: chain VA residue 7 LYS Chi-restraints excluded: chain VA residue 165 TYR Chi-restraints excluded: chain VA residue 168 GLU Chi-restraints excluded: chain WA residue 19 SER Chi-restraints excluded: chain WA residue 26 ASP Chi-restraints excluded: chain WA residue 75 VAL Chi-restraints excluded: chain WA residue 90 LYS Chi-restraints excluded: chain WA residue 97 LYS Chi-restraints excluded: chain WA residue 107 ASN Chi-restraints excluded: chain XA residue 165 TYR Chi-restraints excluded: chain XA residue 168 GLU Chi-restraints excluded: chain YA residue 8 LEU Chi-restraints excluded: chain YA residue 19 SER Chi-restraints excluded: chain YA residue 73 ASP Chi-restraints excluded: chain YA residue 75 VAL Chi-restraints excluded: chain YA residue 85 MET Chi-restraints excluded: chain YA residue 97 LYS Chi-restraints excluded: chain YA residue 107 ASN Chi-restraints excluded: chain YA residue 151 MET Chi-restraints excluded: chain YA residue 162 LEU Chi-restraints excluded: chain ZA residue 11 LEU Chi-restraints excluded: chain ZA residue 165 TYR Chi-restraints excluded: chain AB residue 8 LEU Chi-restraints excluded: chain AB residue 19 SER Chi-restraints excluded: chain AB residue 26 ASP Chi-restraints excluded: chain AB residue 97 LYS Chi-restraints excluded: chain AB residue 104 LYS Chi-restraints excluded: chain AB residue 107 ASN Chi-restraints excluded: chain AB residue 162 LEU Chi-restraints excluded: chain BB residue 39 GLU Chi-restraints excluded: chain BB residue 89 MET Chi-restraints excluded: chain BB residue 92 LEU Chi-restraints excluded: chain BB residue 165 TYR Chi-restraints excluded: chain BB residue 168 GLU Chi-restraints excluded: chain CB residue 19 SER Chi-restraints excluded: chain CB residue 26 ASP Chi-restraints excluded: chain CB residue 75 VAL Chi-restraints excluded: chain CB residue 107 ASN Chi-restraints excluded: chain DB residue 7 LYS Chi-restraints excluded: chain DB residue 30 THR Chi-restraints excluded: chain DB residue 165 TYR Chi-restraints excluded: chain DB residue 168 GLU Chi-restraints excluded: chain EB residue 19 SER Chi-restraints excluded: chain EB residue 73 ASP Chi-restraints excluded: chain EB residue 107 ASN Chi-restraints excluded: chain EB residue 141 THR Chi-restraints excluded: chain EB residue 143 THR Chi-restraints excluded: chain EB residue 155 GLU Chi-restraints excluded: chain EB residue 190 GLN Chi-restraints excluded: chain FB residue 7 LYS Chi-restraints excluded: chain FB residue 30 THR Chi-restraints excluded: chain FB residue 168 GLU Chi-restraints excluded: chain GB residue 19 SER Chi-restraints excluded: chain GB residue 97 LYS Chi-restraints excluded: chain GB residue 107 ASN Chi-restraints excluded: chain GB residue 151 MET Chi-restraints excluded: chain HB residue 65 LEU Chi-restraints excluded: chain HB residue 165 TYR Chi-restraints excluded: chain HB residue 168 GLU Chi-restraints excluded: chain IB residue 19 SER Chi-restraints excluded: chain IB residue 71 ARG Chi-restraints excluded: chain IB residue 73 ASP Chi-restraints excluded: chain IB residue 75 VAL Chi-restraints excluded: chain IB residue 85 MET Chi-restraints excluded: chain IB residue 97 LYS Chi-restraints excluded: chain IB residue 119 GLU Chi-restraints excluded: chain JB residue 30 THR Chi-restraints excluded: chain JB residue 148 LEU Chi-restraints excluded: chain JB residue 165 TYR Chi-restraints excluded: chain JB residue 168 GLU Chi-restraints excluded: chain KB residue 8 LEU Chi-restraints excluded: chain KB residue 19 SER Chi-restraints excluded: chain KB residue 42 LYS Chi-restraints excluded: chain KB residue 75 VAL Chi-restraints excluded: chain KB residue 97 LYS Chi-restraints excluded: chain LB residue 11 LEU Chi-restraints excluded: chain LB residue 30 THR Chi-restraints excluded: chain LB residue 165 TYR Chi-restraints excluded: chain LB residue 168 GLU Chi-restraints excluded: chain LB residue 171 LYS Chi-restraints excluded: chain MB residue 19 SER Chi-restraints excluded: chain MB residue 73 ASP Chi-restraints excluded: chain MB residue 75 VAL Chi-restraints excluded: chain MB residue 97 LYS Chi-restraints excluded: chain NB residue 11 LEU Chi-restraints excluded: chain NB residue 39 GLU Chi-restraints excluded: chain NB residue 165 TYR Chi-restraints excluded: chain OB residue 19 SER Chi-restraints excluded: chain OB residue 73 ASP Chi-restraints excluded: chain OB residue 75 VAL Chi-restraints excluded: chain OB residue 107 ASN Chi-restraints excluded: chain OB residue 162 LEU Chi-restraints excluded: chain PB residue 165 TYR Chi-restraints excluded: chain PB residue 168 GLU Chi-restraints excluded: chain QB residue 19 SER Chi-restraints excluded: chain QB residue 26 ASP Chi-restraints excluded: chain QB residue 73 ASP Chi-restraints excluded: chain QB residue 75 VAL Chi-restraints excluded: chain QB residue 107 ASN Chi-restraints excluded: chain QB residue 154 GLN Chi-restraints excluded: chain RB residue 11 LEU Chi-restraints excluded: chain RB residue 30 THR Chi-restraints excluded: chain RB residue 40 ILE Chi-restraints excluded: chain RB residue 165 TYR Chi-restraints excluded: chain RB residue 168 GLU Chi-restraints excluded: chain SB residue 8 LEU Chi-restraints excluded: chain SB residue 19 SER Chi-restraints excluded: chain SB residue 73 ASP Chi-restraints excluded: chain SB residue 75 VAL Chi-restraints excluded: chain SB residue 97 LYS Chi-restraints excluded: chain SB residue 151 MET Chi-restraints excluded: chain TB residue 65 LEU Chi-restraints excluded: chain TB residue 92 LEU Chi-restraints excluded: chain TB residue 165 TYR Chi-restraints excluded: chain TB residue 168 GLU Chi-restraints excluded: chain UB residue 8 LEU Chi-restraints excluded: chain UB residue 19 SER Chi-restraints excluded: chain UB residue 75 VAL Chi-restraints excluded: chain UB residue 107 ASN Chi-restraints excluded: chain UB residue 162 LEU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1188 random chunks: chunk 700 optimal weight: 6.9990 chunk 1128 optimal weight: 6.9990 chunk 688 optimal weight: 4.9990 chunk 535 optimal weight: 0.9980 chunk 784 optimal weight: 0.9980 chunk 1183 optimal weight: 9.9990 chunk 1089 optimal weight: 10.0000 chunk 942 optimal weight: 3.9990 chunk 97 optimal weight: 6.9990 chunk 727 optimal weight: 0.7980 chunk 577 optimal weight: 0.9990 overall best weight: 1.5584 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: S 34 GLN C 34 GLN ** C 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 34 GLN ** E 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 120 HIS ** H 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 61 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 121 GLN O 34 GLN P 41 GLN R 121 GLN W 148 GLN Y 41 GLN Y 131 GLN Z 34 GLN ** Z 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BA 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** FA 34 GLN ** FA 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** HA 34 GLN IA 120 HIS IA 146 GLN JA 34 GLN MA 130 GLN MA 146 GLN NA 34 GLN NA 150 HIS ** NA 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** QA 120 HIS RA 34 GLN TA 34 GLN ** TA 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** UA 148 GLN YA 146 GLN YA 154 GLN ZA 34 GLN ** ZA 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AB 41 GLN BB 34 GLN DB 34 GLN ** DB 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** FB 34 GLN ** FB 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** HB 34 GLN ** HB 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** JB 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** LB 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** MB 120 HIS NB 34 GLN ** NB 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** OB 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** PB 34 GLN ** QB 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** QB 154 GLN TB 34 GLN UB 146 GLN Total number of N/Q/H flips: 39 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8153 moved from start: 0.3760 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.048 98136 Z= 0.181 Angle : 0.535 10.158 131508 Z= 0.270 Chirality : 0.035 0.240 15372 Planarity : 0.003 0.063 16776 Dihedral : 3.678 56.628 13242 Min Nonbonded Distance : 2.201 Molprobity Statistics. All-atom Clashscore : 9.20 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.80 % Favored : 99.20 % Rotamer: Outliers : 3.41 % Allowed : 28.71 % Favored : 67.88 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 4.74 (0.07), residues: 11988 helix: 3.41 (0.04), residues: 10800 sheet: None (None), residues: 0 loop : -0.09 (0.17), residues: 1188 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRPBB 105 HIS 0.003 0.001 HISMA 51 PHE 0.016 0.002 PHE T 122 TYR 0.025 0.001 TYRDB 128 ARG 0.009 0.000 ARGPB 164 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 23976 Ramachandran restraints generated. 11988 Oldfield, 0 Emsley, 11988 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 23976 Ramachandran restraints generated. 11988 Oldfield, 0 Emsley, 11988 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2702 residues out of total 10584 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 356 poor density : 2346 time to evaluate : 8.727 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: S 31 GLU cc_start: 0.7739 (tp30) cc_final: 0.7463 (tp30) REVERT: T 151 MET cc_start: 0.7533 (OUTLIER) cc_final: 0.7284 (mpp) REVERT: B 155 GLU cc_start: 0.7785 (OUTLIER) cc_final: 0.7510 (mm-30) REVERT: C 31 GLU cc_start: 0.7773 (tp30) cc_final: 0.7504 (tp30) REVERT: D 73 ASP cc_start: 0.7231 (OUTLIER) cc_final: 0.7016 (m-30) REVERT: D 151 MET cc_start: 0.7389 (OUTLIER) cc_final: 0.7165 (mpm) REVERT: E 7 LYS cc_start: 0.7997 (mtmt) cc_final: 0.7792 (mppt) REVERT: F 49 ARG cc_start: 0.8414 (ttt180) cc_final: 0.8214 (ttt180) REVERT: F 73 ASP cc_start: 0.7315 (OUTLIER) cc_final: 0.7090 (m-30) REVERT: G 31 GLU cc_start: 0.7950 (tp30) cc_final: 0.7700 (tp30) REVERT: H 151 MET cc_start: 0.7410 (OUTLIER) cc_final: 0.7136 (mpp) REVERT: I 7 LYS cc_start: 0.7610 (mmmt) cc_final: 0.7095 (mmtt) REVERT: I 165 TYR cc_start: 0.9035 (OUTLIER) cc_final: 0.8755 (m-80) REVERT: L 28 GLU cc_start: 0.6795 (OUTLIER) cc_final: 0.6432 (mt-10) REVERT: M 39 GLU cc_start: 0.7745 (OUTLIER) cc_final: 0.7384 (pt0) REVERT: N 154 GLN cc_start: 0.7642 (mm-40) cc_final: 0.7355 (tp40) REVERT: P 73 ASP cc_start: 0.7231 (OUTLIER) cc_final: 0.7000 (m-30) REVERT: R 99 MET cc_start: 0.8399 (mtp) cc_final: 0.8000 (mtm) REVERT: V 12 ARG cc_start: 0.7730 (OUTLIER) cc_final: 0.7444 (ttm-80) REVERT: V 165 TYR cc_start: 0.8956 (OUTLIER) cc_final: 0.8120 (m-80) REVERT: W 144 THR cc_start: 0.9153 (m) cc_final: 0.8861 (t) REVERT: Y 8 LEU cc_start: 0.9035 (OUTLIER) cc_final: 0.8821 (tp) REVERT: Y 155 GLU cc_start: 0.7779 (OUTLIER) cc_final: 0.7524 (tm-30) REVERT: Z 31 GLU cc_start: 0.7800 (tp30) cc_final: 0.7537 (tp30) REVERT: AA 73 ASP cc_start: 0.7142 (OUTLIER) cc_final: 0.6868 (m-30) REVERT: BA 31 GLU cc_start: 0.7879 (tp30) cc_final: 0.7613 (tp30) REVERT: BA 168 GLU cc_start: 0.8507 (OUTLIER) cc_final: 0.8268 (mm-30) REVERT: CA 73 ASP cc_start: 0.7214 (OUTLIER) cc_final: 0.6981 (m-30) REVERT: DA 31 GLU cc_start: 0.7857 (tp30) cc_final: 0.7519 (tp30) REVERT: GA 104 LYS cc_start: 0.8072 (OUTLIER) cc_final: 0.7683 (ttpt) REVERT: JA 31 GLU cc_start: 0.7864 (tp30) cc_final: 0.7609 (tp30) REVERT: KA 73 ASP cc_start: 0.7211 (OUTLIER) cc_final: 0.6990 (m-30) REVERT: KA 151 MET cc_start: 0.7386 (OUTLIER) cc_final: 0.6950 (mpt) REVERT: LA 31 GLU cc_start: 0.7889 (tp30) cc_final: 0.7617 (tp30) REVERT: MA 8 LEU cc_start: 0.8892 (OUTLIER) cc_final: 0.8687 (tp) REVERT: NA 7 LYS cc_start: 0.7755 (OUTLIER) cc_final: 0.7438 (mppt) REVERT: NA 31 GLU cc_start: 0.7823 (tp30) cc_final: 0.7597 (tp30) REVERT: NA 75 TYR cc_start: 0.8439 (m-10) cc_final: 0.8202 (m-10) REVERT: OA 8 LEU cc_start: 0.8960 (OUTLIER) cc_final: 0.8751 (tp) REVERT: OA 73 ASP cc_start: 0.7280 (OUTLIER) cc_final: 0.7059 (m-30) REVERT: QA 73 ASP cc_start: 0.7285 (OUTLIER) cc_final: 0.6992 (m-30) REVERT: RA 31 GLU cc_start: 0.7854 (tp30) cc_final: 0.7594 (tp30) REVERT: RA 75 TYR cc_start: 0.8097 (m-10) cc_final: 0.7815 (m-10) REVERT: SA 73 ASP cc_start: 0.7301 (OUTLIER) cc_final: 0.7027 (m-30) REVERT: SA 151 MET cc_start: 0.7454 (OUTLIER) cc_final: 0.7089 (mpm) REVERT: TA 39 GLU cc_start: 0.7741 (OUTLIER) cc_final: 0.7468 (pt0) REVERT: UA 106 MET cc_start: 0.7707 (tpp) cc_final: 0.7449 (mmt) REVERT: UA 155 GLU cc_start: 0.7502 (OUTLIER) cc_final: 0.7188 (mm-30) REVERT: VA 7 LYS cc_start: 0.7982 (OUTLIER) cc_final: 0.7411 (mtmt) REVERT: VA 31 GLU cc_start: 0.7788 (tp30) cc_final: 0.7519 (tp30) REVERT: WA 42 LYS cc_start: 0.8136 (OUTLIER) cc_final: 0.7677 (mtmm) REVERT: YA 8 LEU cc_start: 0.8856 (OUTLIER) cc_final: 0.8649 (tp) REVERT: YA 73 ASP cc_start: 0.7193 (OUTLIER) cc_final: 0.6951 (m-30) REVERT: YA 151 MET cc_start: 0.7313 (OUTLIER) cc_final: 0.7009 (mpm) REVERT: AB 8 LEU cc_start: 0.8993 (OUTLIER) cc_final: 0.8772 (tp) REVERT: AB 49 ARG cc_start: 0.8500 (ttm-80) cc_final: 0.8279 (ttt180) REVERT: AB 106 MET cc_start: 0.7653 (tpp) cc_final: 0.7368 (mmt) REVERT: BB 92 LEU cc_start: 0.8474 (OUTLIER) cc_final: 0.8205 (tt) REVERT: BB 168 GLU cc_start: 0.8393 (OUTLIER) cc_final: 0.8102 (mm-30) REVERT: CB 106 MET cc_start: 0.7622 (tpp) cc_final: 0.7393 (tpt) REVERT: CB 119 GLU cc_start: 0.7539 (tt0) cc_final: 0.7280 (mt-10) REVERT: DB 7 LYS cc_start: 0.7864 (OUTLIER) cc_final: 0.7606 (mppt) REVERT: EB 155 GLU cc_start: 0.7802 (OUTLIER) cc_final: 0.7401 (mm-30) REVERT: FB 7 LYS cc_start: 0.7807 (OUTLIER) cc_final: 0.7552 (mppt) REVERT: GB 120 HIS cc_start: 0.7390 (m90) cc_final: 0.7100 (m-70) REVERT: HB 31 GLU cc_start: 0.7825 (tp30) cc_final: 0.7558 (tp30) REVERT: HB 65 LEU cc_start: 0.8859 (OUTLIER) cc_final: 0.8607 (tm) REVERT: IB 71 ARG cc_start: 0.8472 (OUTLIER) cc_final: 0.8092 (mmt90) REVERT: IB 73 ASP cc_start: 0.7250 (OUTLIER) cc_final: 0.7013 (m-30) REVERT: IB 154 GLN cc_start: 0.7460 (tp-100) cc_final: 0.7200 (tp-100) REVERT: JB 165 TYR cc_start: 0.9002 (OUTLIER) cc_final: 0.7937 (t80) REVERT: JB 168 GLU cc_start: 0.8534 (OUTLIER) cc_final: 0.8216 (mp0) REVERT: KB 8 LEU cc_start: 0.8952 (OUTLIER) cc_final: 0.8722 (tp) REVERT: LB 75 TYR cc_start: 0.8098 (m-10) cc_final: 0.7806 (m-10) REVERT: MB 49 ARG cc_start: 0.8514 (ttm110) cc_final: 0.8270 (ttm-80) REVERT: MB 73 ASP cc_start: 0.7242 (OUTLIER) cc_final: 0.7036 (m-30) REVERT: OB 73 ASP cc_start: 0.7276 (OUTLIER) cc_final: 0.7038 (m-30) REVERT: OB 154 GLN cc_start: 0.7549 (mm-40) cc_final: 0.7330 (tp-100) REVERT: OB 156 MET cc_start: 0.8303 (mmt) cc_final: 0.7871 (mmt) REVERT: PB 31 GLU cc_start: 0.7758 (tp30) cc_final: 0.7504 (tp30) REVERT: PB 165 TYR cc_start: 0.9065 (OUTLIER) cc_final: 0.8833 (m-80) REVERT: QB 49 ARG cc_start: 0.8528 (ttm-80) cc_final: 0.8326 (ttt180) REVERT: QB 73 ASP cc_start: 0.7262 (OUTLIER) cc_final: 0.7056 (m-30) REVERT: RB 31 GLU cc_start: 0.7860 (tp30) cc_final: 0.7622 (tp30) REVERT: SB 8 LEU cc_start: 0.8928 (OUTLIER) cc_final: 0.8710 (tp) REVERT: SB 151 MET cc_start: 0.7457 (OUTLIER) cc_final: 0.7058 (mpm) REVERT: UB 8 LEU cc_start: 0.8930 (OUTLIER) cc_final: 0.8717 (tp) REVERT: UB 71 ARG cc_start: 0.8566 (mmt90) cc_final: 0.8102 (mpt180) outliers start: 356 outliers final: 203 residues processed: 2452 average time/residue: 1.7147 time to fit residues: 5704.8376 Evaluate side-chains 2547 residues out of total 10584 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 256 poor density : 2291 time to evaluate : 8.520 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain S residue 39 GLU Chi-restraints excluded: chain S residue 165 TYR Chi-restraints excluded: chain T residue 19 SER Chi-restraints excluded: chain T residue 75 VAL Chi-restraints excluded: chain T residue 97 LYS Chi-restraints excluded: chain T residue 151 MET Chi-restraints excluded: chain T residue 155 GLU Chi-restraints excluded: chain T residue 162 LEU Chi-restraints excluded: chain B residue 19 SER Chi-restraints excluded: chain B residue 75 VAL Chi-restraints excluded: chain B residue 97 LYS Chi-restraints excluded: chain B residue 155 GLU Chi-restraints excluded: chain D residue 19 SER Chi-restraints excluded: chain D residue 73 ASP Chi-restraints excluded: chain D residue 75 VAL Chi-restraints excluded: chain D residue 151 MET Chi-restraints excluded: chain D residue 156 MET Chi-restraints excluded: chain E residue 39 GLU Chi-restraints excluded: chain E residue 168 GLU Chi-restraints excluded: chain F residue 19 SER Chi-restraints excluded: chain F residue 73 ASP Chi-restraints excluded: chain F residue 75 VAL Chi-restraints excluded: chain F residue 107 ASN Chi-restraints excluded: chain G residue 39 GLU Chi-restraints excluded: chain G residue 165 TYR Chi-restraints excluded: chain G residue 168 GLU Chi-restraints excluded: chain H residue 19 SER Chi-restraints excluded: chain H residue 75 VAL Chi-restraints excluded: chain H residue 97 LYS Chi-restraints excluded: chain H residue 107 ASN Chi-restraints excluded: chain H residue 151 MET Chi-restraints excluded: chain I residue 56 VAL Chi-restraints excluded: chain I residue 165 TYR Chi-restraints excluded: chain I residue 168 GLU Chi-restraints excluded: chain J residue 19 SER Chi-restraints excluded: chain J residue 73 ASP Chi-restraints excluded: chain J residue 143 THR Chi-restraints excluded: chain K residue 39 GLU Chi-restraints excluded: chain K residue 148 LEU Chi-restraints excluded: chain L residue 19 SER Chi-restraints excluded: chain L residue 28 GLU Chi-restraints excluded: chain L residue 75 VAL Chi-restraints excluded: chain L residue 78 ARG Chi-restraints excluded: chain L residue 90 LYS Chi-restraints excluded: chain L residue 97 LYS Chi-restraints excluded: chain L residue 107 ASN Chi-restraints excluded: chain L residue 155 GLU Chi-restraints excluded: chain L residue 162 LEU Chi-restraints excluded: chain M residue 39 GLU Chi-restraints excluded: chain M residue 65 LEU Chi-restraints excluded: chain M residue 165 TYR Chi-restraints excluded: chain M residue 168 GLU Chi-restraints excluded: chain N residue 19 SER Chi-restraints excluded: chain N residue 97 LYS Chi-restraints excluded: chain O residue 165 TYR Chi-restraints excluded: chain O residue 168 GLU Chi-restraints excluded: chain P residue 19 SER Chi-restraints excluded: chain P residue 26 ASP Chi-restraints excluded: chain P residue 73 ASP Chi-restraints excluded: chain P residue 75 VAL Chi-restraints excluded: chain P residue 107 ASN Chi-restraints excluded: chain Q residue 165 TYR Chi-restraints excluded: chain R residue 19 SER Chi-restraints excluded: chain R residue 75 VAL Chi-restraints excluded: chain R residue 97 LYS Chi-restraints excluded: chain R residue 155 GLU Chi-restraints excluded: chain V residue 11 LEU Chi-restraints excluded: chain V residue 12 ARG Chi-restraints excluded: chain V residue 149 MET Chi-restraints excluded: chain V residue 165 TYR Chi-restraints excluded: chain V residue 168 GLU Chi-restraints excluded: chain W residue 19 SER Chi-restraints excluded: chain W residue 73 ASP Chi-restraints excluded: chain W residue 97 LYS Chi-restraints excluded: chain W residue 107 ASN Chi-restraints excluded: chain X residue 65 LEU Chi-restraints excluded: chain X residue 85 LEU Chi-restraints excluded: chain X residue 114 VAL Chi-restraints excluded: chain Y residue 8 LEU Chi-restraints excluded: chain Y residue 19 SER Chi-restraints excluded: chain Y residue 73 ASP Chi-restraints excluded: chain Y residue 75 VAL Chi-restraints excluded: chain Y residue 97 LYS Chi-restraints excluded: chain Y residue 107 ASN Chi-restraints excluded: chain Y residue 155 GLU Chi-restraints excluded: chain AA residue 19 SER Chi-restraints excluded: chain AA residue 73 ASP Chi-restraints excluded: chain AA residue 75 VAL Chi-restraints excluded: chain AA residue 107 ASN Chi-restraints excluded: chain BA residue 39 GLU Chi-restraints excluded: chain BA residue 165 TYR Chi-restraints excluded: chain BA residue 168 GLU Chi-restraints excluded: chain CA residue 19 SER Chi-restraints excluded: chain CA residue 73 ASP Chi-restraints excluded: chain CA residue 75 VAL Chi-restraints excluded: chain CA residue 107 ASN Chi-restraints excluded: chain DA residue 39 GLU Chi-restraints excluded: chain DA residue 148 LEU Chi-restraints excluded: chain DA residue 165 TYR Chi-restraints excluded: chain EA residue 19 SER Chi-restraints excluded: chain EA residue 75 VAL Chi-restraints excluded: chain EA residue 85 MET Chi-restraints excluded: chain EA residue 97 LYS Chi-restraints excluded: chain EA residue 107 ASN Chi-restraints excluded: chain EA residue 154 GLN Chi-restraints excluded: chain EA residue 155 GLU Chi-restraints excluded: chain FA residue 56 VAL Chi-restraints excluded: chain FA residue 168 GLU Chi-restraints excluded: chain GA residue 19 SER Chi-restraints excluded: chain GA residue 73 ASP Chi-restraints excluded: chain GA residue 75 VAL Chi-restraints excluded: chain GA residue 97 LYS Chi-restraints excluded: chain GA residue 104 LYS Chi-restraints excluded: chain GA residue 107 ASN Chi-restraints excluded: chain HA residue 165 TYR Chi-restraints excluded: chain HA residue 168 GLU Chi-restraints excluded: chain IA residue 19 SER Chi-restraints excluded: chain IA residue 75 VAL Chi-restraints excluded: chain IA residue 107 ASN Chi-restraints excluded: chain IA residue 119 GLU Chi-restraints excluded: chain JA residue 165 TYR Chi-restraints excluded: chain JA residue 168 GLU Chi-restraints excluded: chain KA residue 19 SER Chi-restraints excluded: chain KA residue 73 ASP Chi-restraints excluded: chain KA residue 75 VAL Chi-restraints excluded: chain KA residue 107 ASN Chi-restraints excluded: chain KA residue 151 MET Chi-restraints excluded: chain KA residue 155 GLU Chi-restraints excluded: chain LA residue 165 TYR Chi-restraints excluded: chain MA residue 8 LEU Chi-restraints excluded: chain MA residue 19 SER Chi-restraints excluded: chain MA residue 75 VAL Chi-restraints excluded: chain MA residue 97 LYS Chi-restraints excluded: chain MA residue 107 ASN Chi-restraints excluded: chain NA residue 7 LYS Chi-restraints excluded: chain NA residue 39 GLU Chi-restraints excluded: chain NA residue 165 TYR Chi-restraints excluded: chain NA residue 168 GLU Chi-restraints excluded: chain OA residue 8 LEU Chi-restraints excluded: chain OA residue 19 SER Chi-restraints excluded: chain OA residue 73 ASP Chi-restraints excluded: chain OA residue 107 ASN Chi-restraints excluded: chain OA residue 155 GLU Chi-restraints excluded: chain PA residue 39 GLU Chi-restraints excluded: chain PA residue 171 LYS Chi-restraints excluded: chain QA residue 19 SER Chi-restraints excluded: chain QA residue 73 ASP Chi-restraints excluded: chain QA residue 75 VAL Chi-restraints excluded: chain RA residue 168 GLU Chi-restraints excluded: chain SA residue 19 SER Chi-restraints excluded: chain SA residue 73 ASP Chi-restraints excluded: chain SA residue 92 MET Chi-restraints excluded: chain SA residue 107 ASN Chi-restraints excluded: chain SA residue 151 MET Chi-restraints excluded: chain TA residue 39 GLU Chi-restraints excluded: chain TA residue 168 GLU Chi-restraints excluded: chain UA residue 19 SER Chi-restraints excluded: chain UA residue 107 ASN Chi-restraints excluded: chain UA residue 155 GLU Chi-restraints excluded: chain VA residue 7 LYS Chi-restraints excluded: chain VA residue 165 TYR Chi-restraints excluded: chain VA residue 168 GLU Chi-restraints excluded: chain WA residue 19 SER Chi-restraints excluded: chain WA residue 26 ASP Chi-restraints excluded: chain WA residue 42 LYS Chi-restraints excluded: chain WA residue 90 LYS Chi-restraints excluded: chain WA residue 97 LYS Chi-restraints excluded: chain WA residue 107 ASN Chi-restraints excluded: chain XA residue 165 TYR Chi-restraints excluded: chain XA residue 168 GLU Chi-restraints excluded: chain YA residue 8 LEU Chi-restraints excluded: chain YA residue 19 SER Chi-restraints excluded: chain YA residue 73 ASP Chi-restraints excluded: chain YA residue 75 VAL Chi-restraints excluded: chain YA residue 85 MET Chi-restraints excluded: chain YA residue 97 LYS Chi-restraints excluded: chain YA residue 151 MET Chi-restraints excluded: chain YA residue 162 LEU Chi-restraints excluded: chain ZA residue 11 LEU Chi-restraints excluded: chain ZA residue 165 TYR Chi-restraints excluded: chain ZA residue 168 GLU Chi-restraints excluded: chain AB residue 8 LEU Chi-restraints excluded: chain AB residue 19 SER Chi-restraints excluded: chain AB residue 97 LYS Chi-restraints excluded: chain AB residue 107 ASN Chi-restraints excluded: chain BB residue 39 GLU Chi-restraints excluded: chain BB residue 92 LEU Chi-restraints excluded: chain BB residue 165 TYR Chi-restraints excluded: chain BB residue 168 GLU Chi-restraints excluded: chain CB residue 19 SER Chi-restraints excluded: chain CB residue 75 VAL Chi-restraints excluded: chain DB residue 7 LYS Chi-restraints excluded: chain DB residue 30 THR Chi-restraints excluded: chain DB residue 92 LEU Chi-restraints excluded: chain DB residue 165 TYR Chi-restraints excluded: chain DB residue 168 GLU Chi-restraints excluded: chain EB residue 19 SER Chi-restraints excluded: chain EB residue 73 ASP Chi-restraints excluded: chain EB residue 141 THR Chi-restraints excluded: chain EB residue 143 THR Chi-restraints excluded: chain EB residue 155 GLU Chi-restraints excluded: chain FB residue 7 LYS Chi-restraints excluded: chain FB residue 168 GLU Chi-restraints excluded: chain GB residue 19 SER Chi-restraints excluded: chain HB residue 65 LEU Chi-restraints excluded: chain HB residue 165 TYR Chi-restraints excluded: chain IB residue 19 SER Chi-restraints excluded: chain IB residue 71 ARG Chi-restraints excluded: chain IB residue 73 ASP Chi-restraints excluded: chain IB residue 75 VAL Chi-restraints excluded: chain IB residue 97 LYS Chi-restraints excluded: chain JB residue 165 TYR Chi-restraints excluded: chain JB residue 168 GLU Chi-restraints excluded: chain KB residue 8 LEU Chi-restraints excluded: chain KB residue 19 SER Chi-restraints excluded: chain KB residue 42 LYS Chi-restraints excluded: chain KB residue 75 VAL Chi-restraints excluded: chain KB residue 97 LYS Chi-restraints excluded: chain LB residue 11 LEU Chi-restraints excluded: chain LB residue 30 THR Chi-restraints excluded: chain LB residue 165 TYR Chi-restraints excluded: chain LB residue 168 GLU Chi-restraints excluded: chain MB residue 19 SER Chi-restraints excluded: chain MB residue 73 ASP Chi-restraints excluded: chain MB residue 75 VAL Chi-restraints excluded: chain MB residue 97 LYS Chi-restraints excluded: chain NB residue 11 LEU Chi-restraints excluded: chain NB residue 39 GLU Chi-restraints excluded: chain NB residue 165 TYR Chi-restraints excluded: chain OB residue 19 SER Chi-restraints excluded: chain OB residue 73 ASP Chi-restraints excluded: chain OB residue 75 VAL Chi-restraints excluded: chain OB residue 162 LEU Chi-restraints excluded: chain PB residue 165 TYR Chi-restraints excluded: chain PB residue 168 GLU Chi-restraints excluded: chain QB residue 19 SER Chi-restraints excluded: chain QB residue 73 ASP Chi-restraints excluded: chain QB residue 75 VAL Chi-restraints excluded: chain RB residue 11 LEU Chi-restraints excluded: chain RB residue 40 ILE Chi-restraints excluded: chain RB residue 56 VAL Chi-restraints excluded: chain RB residue 165 TYR Chi-restraints excluded: chain RB residue 168 GLU Chi-restraints excluded: chain SB residue 8 LEU Chi-restraints excluded: chain SB residue 19 SER Chi-restraints excluded: chain SB residue 75 VAL Chi-restraints excluded: chain SB residue 97 LYS Chi-restraints excluded: chain SB residue 151 MET Chi-restraints excluded: chain TB residue 65 LEU Chi-restraints excluded: chain TB residue 92 LEU Chi-restraints excluded: chain TB residue 165 TYR Chi-restraints excluded: chain TB residue 168 GLU Chi-restraints excluded: chain UB residue 8 LEU Chi-restraints excluded: chain UB residue 19 SER Chi-restraints excluded: chain UB residue 75 VAL Chi-restraints excluded: chain UB residue 107 ASN Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1188 random chunks: chunk 748 optimal weight: 6.9990 chunk 1003 optimal weight: 9.9990 chunk 288 optimal weight: 1.9990 chunk 869 optimal weight: 5.9990 chunk 139 optimal weight: 7.9990 chunk 261 optimal weight: 1.9990 chunk 943 optimal weight: 8.9990 chunk 395 optimal weight: 6.9990 chunk 969 optimal weight: 3.9990 chunk 119 optimal weight: 8.9990 chunk 173 optimal weight: 8.9990 overall best weight: 4.1990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: S 34 GLN T 148 GLN C 34 GLN ** C 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 34 GLN ** E 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 41 GLN F 120 HIS ** F 121 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 121 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 147 ASN ** I 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 146 GLN J 147 ASN N 121 GLN O 34 GLN P 41 GLN P 131 GLN R 121 GLN R 146 GLN R 154 GLN W 148 GLN Y 41 GLN Y 131 GLN Z 34 GLN ** Z 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AA 121 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BA 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** DA 34 GLN ** EA 121 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** EA 146 GLN FA 34 GLN ** FA 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** GA 121 GLN HA 34 GLN IA 146 GLN JA 34 GLN KA 41 GLN MA 41 GLN NA 34 GLN NA 150 HIS ** NA 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** QA 41 GLN QA 120 HIS QA 131 GLN RA 14 ASN RA 34 GLN ** SA 121 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** TA 34 GLN ** TA 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** YA 41 GLN ZA 34 GLN ** ZA 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AB 121 GLN BB 34 GLN CB 121 GLN DB 34 GLN ** DB 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** FB 34 GLN ** FB 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** GB 146 GLN HB 34 GLN ** HB 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** JB 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** LB 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** MB 120 HIS NB 34 GLN ** NB 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** OB 41 GLN ** OB 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** PB 34 GLN ** QB 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** SB 154 GLN TB 34 GLN UB 146 GLN Total number of N/Q/H flips: 53 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3720 r_free = 0.3720 target = 0.141596 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 41)----------------| | r_work = 0.3436 r_free = 0.3436 target = 0.118068 restraints weight = 116155.321| |-----------------------------------------------------------------------------| r_work (start): 0.3426 rms_B_bonded: 1.47 r_work: 0.3297 rms_B_bonded: 2.09 restraints_weight: 0.5000 r_work: 0.3151 rms_B_bonded: 3.60 restraints_weight: 0.2500 r_work (final): 0.3151 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8522 moved from start: 0.3776 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.054 98136 Z= 0.295 Angle : 0.585 11.253 131508 Z= 0.294 Chirality : 0.038 0.281 15372 Planarity : 0.004 0.063 16776 Dihedral : 3.779 55.608 13242 Min Nonbonded Distance : 2.147 Molprobity Statistics. All-atom Clashscore : 9.47 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.74 % Favored : 99.26 % Rotamer: Outliers : 3.35 % Allowed : 29.05 % Favored : 67.60 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 4.29 (0.07), residues: 11988 helix: 3.16 (0.04), residues: 10584 sheet: None (None), residues: 0 loop : -0.16 (0.15), residues: 1404 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.007 0.001 TRPDB 105 HIS 0.004 0.001 HISSA 7 PHE 0.019 0.002 PHE T 122 TYR 0.023 0.002 TYRFB 75 ARG 0.008 0.001 ARGCB 71 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 75234.97 seconds wall clock time: 1290 minutes 30.20 seconds (77430.20 seconds total)