Starting phenix.real_space_refine on Wed Mar 20 09:58:37 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6tz4_20588/03_2024/6tz4_20588.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6tz4_20588/03_2024/6tz4_20588.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.2 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6tz4_20588/03_2024/6tz4_20588.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6tz4_20588/03_2024/6tz4_20588.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6tz4_20588/03_2024/6tz4_20588.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6tz4_20588/03_2024/6tz4_20588.pdb" } resolution = 3.2 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.000 sd= 0.004 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 62064 2.51 5 N 17748 2.21 5 O 18756 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "JB ARG 49": "NH1" <-> "NH2" Residue "JB ARG 78": "NH1" <-> "NH2" Residue "JB ARG 196": "NH1" <-> "NH2" Residue "A ARG 49": "NH1" <-> "NH2" Residue "A ARG 78": "NH1" <-> "NH2" Residue "A ARG 196": "NH1" <-> "NH2" Residue "C ARG 49": "NH1" <-> "NH2" Residue "C ARG 78": "NH1" <-> "NH2" Residue "C ARG 196": "NH1" <-> "NH2" Residue "E ARG 49": "NH1" <-> "NH2" Residue "E ARG 78": "NH1" <-> "NH2" Residue "E ARG 196": "NH1" <-> "NH2" Residue "G ARG 49": "NH1" <-> "NH2" Residue "G ARG 78": "NH1" <-> "NH2" Residue "G ARG 196": "NH1" <-> "NH2" Residue "I ARG 49": "NH1" <-> "NH2" Residue "I ARG 78": "NH1" <-> "NH2" Residue "I ARG 196": "NH1" <-> "NH2" Residue "K ARG 49": "NH1" <-> "NH2" Residue "K ARG 78": "NH1" <-> "NH2" Residue "K ARG 196": "NH1" <-> "NH2" Residue "M ARG 49": "NH1" <-> "NH2" Residue "M ARG 78": "NH1" <-> "NH2" Residue "M ARG 196": "NH1" <-> "NH2" Residue "O ARG 49": "NH1" <-> "NH2" Residue "O ARG 78": "NH1" <-> "NH2" Residue "O ARG 196": "NH1" <-> "NH2" Residue "Q ARG 49": "NH1" <-> "NH2" Residue "Q ARG 78": "NH1" <-> "NH2" Residue "Q ARG 196": "NH1" <-> "NH2" Residue "S ARG 49": "NH1" <-> "NH2" Residue "S ARG 78": "NH1" <-> "NH2" Residue "S ARG 196": "NH1" <-> "NH2" Residue "V ARG 49": "NH1" <-> "NH2" Residue "V ARG 78": "NH1" <-> "NH2" Residue "V ARG 196": "NH1" <-> "NH2" Residue "X ARG 49": "NH1" <-> "NH2" Residue "X ARG 78": "NH1" <-> "NH2" Residue "X ARG 196": "NH1" <-> "NH2" Residue "Z ARG 49": "NH1" <-> "NH2" Residue "Z ARG 78": "NH1" <-> "NH2" Residue "Z ARG 196": "NH1" <-> "NH2" Residue "BA ARG 49": "NH1" <-> "NH2" Residue "BA ARG 78": "NH1" <-> "NH2" Residue "BA ARG 196": "NH1" <-> "NH2" Residue "DA ARG 49": "NH1" <-> "NH2" Residue "DA ARG 78": "NH1" <-> "NH2" Residue "DA ARG 196": "NH1" <-> "NH2" Residue "FA ARG 49": "NH1" <-> "NH2" Residue "FA ARG 78": "NH1" <-> "NH2" Residue "FA ARG 196": "NH1" <-> "NH2" Residue "HA ARG 49": "NH1" <-> "NH2" Residue "HA ARG 78": "NH1" <-> "NH2" Residue "HA ARG 196": "NH1" <-> "NH2" Residue "JA ARG 49": "NH1" <-> "NH2" Residue "JA ARG 78": "NH1" <-> "NH2" Residue "JA ARG 196": "NH1" <-> "NH2" Residue "LA ARG 49": "NH1" <-> "NH2" Residue "LA ARG 78": "NH1" <-> "NH2" Residue "LA ARG 196": "NH1" <-> "NH2" Residue "NA ARG 49": "NH1" <-> "NH2" Residue "NA ARG 78": "NH1" <-> "NH2" Residue "NA ARG 196": "NH1" <-> "NH2" Residue "PA ARG 49": "NH1" <-> "NH2" Residue "PA ARG 78": "NH1" <-> "NH2" Residue "PA ARG 196": "NH1" <-> "NH2" Residue "RA ARG 49": "NH1" <-> "NH2" Residue "RA ARG 78": "NH1" <-> "NH2" Residue "RA ARG 196": "NH1" <-> "NH2" Residue "TA ARG 49": "NH1" <-> "NH2" Residue "TA ARG 78": "NH1" <-> "NH2" Residue "TA ARG 196": "NH1" <-> "NH2" Residue "VA ARG 49": "NH1" <-> "NH2" Residue "VA ARG 78": "NH1" <-> "NH2" Residue "VA ARG 196": "NH1" <-> "NH2" Residue "XA ARG 49": "NH1" <-> "NH2" Residue "XA ARG 78": "NH1" <-> "NH2" Residue "XA ARG 196": "NH1" <-> "NH2" Residue "ZA ARG 49": "NH1" <-> "NH2" Residue "ZA ARG 78": "NH1" <-> "NH2" Residue "ZA ARG 196": "NH1" <-> "NH2" Residue "BB ARG 49": "NH1" <-> "NH2" Residue "BB ARG 78": "NH1" <-> "NH2" Residue "BB ARG 196": "NH1" <-> "NH2" Residue "DB ARG 49": "NH1" <-> "NH2" Residue "DB ARG 78": "NH1" <-> "NH2" Residue "DB ARG 196": "NH1" <-> "NH2" Residue "FB ARG 49": "NH1" <-> "NH2" Residue "FB ARG 78": "NH1" <-> "NH2" Residue "FB ARG 196": "NH1" <-> "NH2" Residue "HB ARG 49": "NH1" <-> "NH2" Residue "HB ARG 78": "NH1" <-> "NH2" Residue "HB ARG 196": "NH1" <-> "NH2" Residue "LB ARG 49": "NH1" <-> "NH2" Residue "LB ARG 78": "NH1" <-> "NH2" Residue "LB ARG 196": "NH1" <-> "NH2" Residue "NB ARG 49": "NH1" <-> "NH2" Residue "NB ARG 78": "NH1" <-> "NH2" Residue "NB ARG 196": "NH1" <-> "NH2" Residue "PB ARG 49": "NH1" <-> "NH2" Residue "PB ARG 78": "NH1" <-> "NH2" Residue "PB ARG 196": "NH1" <-> "NH2" Residue "RB ARG 49": "NH1" <-> "NH2" Residue "RB ARG 78": "NH1" <-> "NH2" Residue "RB ARG 196": "NH1" <-> "NH2" Residue "02 ARG 49": "NH1" <-> "NH2" Residue "02 ARG 78": "NH1" <-> "NH2" Residue "02 ARG 196": "NH1" <-> "NH2" Time to flip residues: 0.22s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/chem_data/mon_lib" Total number of atoms: 99216 Number of models: 1 Model: "" Number of chains: 72 Chain: "JB" Number of atoms: 1366 Number of conformers: 1 Conformer: "" Number of residues, atoms: 176, 1366 Classifications: {'peptide': 176} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 1, 'TRANS': 174} Chain breaks: 1 Unresolved non-hydrogen bonds: 10 Unresolved non-hydrogen angles: 13 Unresolved non-hydrogen dihedrals: 7 Planarities with less than four sites: {'GLN:plan1': 1, 'ASP:plan': 2} Unresolved non-hydrogen planarities: 10 Chain: "MB" Number of atoms: 1390 Number of conformers: 1 Conformer: "" Number of residues, atoms: 181, 1390 Classifications: {'peptide': 181} Incomplete info: {'truncation_to_alanine': 22} Link IDs: {'PTRANS': 5, 'TRANS': 175} Unresolved non-hydrogen bonds: 72 Unresolved non-hydrogen angles: 89 Unresolved non-hydrogen dihedrals: 58 Unresolved non-hydrogen chiralities: 7 Planarities with less than four sites: {'GLN:plan1': 1, 'TYR:plan': 1, 'ASN:plan1': 1, 'ASP:plan': 2, 'GLU:plan': 2, 'ARG:plan': 1} Unresolved non-hydrogen planarities: 33 Chain: "A" Number of atoms: 1366 Number of conformers: 1 Conformer: "" Number of residues, atoms: 176, 1366 Classifications: {'peptide': 176} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 1, 'TRANS': 174} Chain breaks: 1 Unresolved non-hydrogen bonds: 10 Unresolved non-hydrogen angles: 13 Unresolved non-hydrogen dihedrals: 7 Planarities with less than four sites: {'GLN:plan1': 1, 'ASP:plan': 2} Unresolved non-hydrogen planarities: 10 Chain: "B" Number of atoms: 1390 Number of conformers: 1 Conformer: "" Number of residues, atoms: 181, 1390 Classifications: {'peptide': 181} Incomplete info: {'truncation_to_alanine': 22} Link IDs: {'PTRANS': 5, 'TRANS': 175} Unresolved non-hydrogen bonds: 72 Unresolved non-hydrogen angles: 89 Unresolved non-hydrogen dihedrals: 58 Unresolved non-hydrogen chiralities: 7 Planarities with less than four sites: {'GLN:plan1': 1, 'TYR:plan': 1, 'ASN:plan1': 1, 'ASP:plan': 2, 'GLU:plan': 2, 'ARG:plan': 1} Unresolved non-hydrogen planarities: 33 Chain: "C" Number of atoms: 1366 Number of conformers: 1 Conformer: "" Number of residues, atoms: 176, 1366 Classifications: {'peptide': 176} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 1, 'TRANS': 174} Chain breaks: 1 Unresolved non-hydrogen bonds: 10 Unresolved non-hydrogen angles: 13 Unresolved non-hydrogen dihedrals: 7 Planarities with less than four sites: {'GLN:plan1': 1, 'ASP:plan': 2} Unresolved non-hydrogen planarities: 10 Chain: "D" Number of atoms: 1390 Number of conformers: 1 Conformer: "" Number of residues, atoms: 181, 1390 Classifications: {'peptide': 181} Incomplete info: {'truncation_to_alanine': 22} Link IDs: {'PTRANS': 5, 'TRANS': 175} Unresolved non-hydrogen bonds: 72 Unresolved non-hydrogen angles: 89 Unresolved non-hydrogen dihedrals: 58 Unresolved non-hydrogen chiralities: 7 Planarities with less than four sites: {'GLN:plan1': 1, 'TYR:plan': 1, 'ASN:plan1': 1, 'ASP:plan': 2, 'GLU:plan': 2, 'ARG:plan': 1} Unresolved non-hydrogen planarities: 33 Chain: "E" Number of atoms: 1366 Number of conformers: 1 Conformer: "" Number of residues, atoms: 176, 1366 Classifications: {'peptide': 176} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 1, 'TRANS': 174} Chain breaks: 1 Unresolved non-hydrogen bonds: 10 Unresolved non-hydrogen angles: 13 Unresolved non-hydrogen dihedrals: 7 Planarities with less than four sites: {'GLN:plan1': 1, 'ASP:plan': 2} Unresolved non-hydrogen planarities: 10 Chain: "F" Number of atoms: 1390 Number of conformers: 1 Conformer: "" Number of residues, atoms: 181, 1390 Classifications: {'peptide': 181} Incomplete info: {'truncation_to_alanine': 22} Link IDs: {'PTRANS': 5, 'TRANS': 175} Unresolved non-hydrogen bonds: 72 Unresolved non-hydrogen angles: 89 Unresolved non-hydrogen dihedrals: 58 Unresolved non-hydrogen chiralities: 7 Planarities with less than four sites: {'GLN:plan1': 1, 'TYR:plan': 1, 'ASN:plan1': 1, 'ASP:plan': 2, 'GLU:plan': 2, 'ARG:plan': 1} Unresolved non-hydrogen planarities: 33 Chain: "G" Number of atoms: 1366 Number of conformers: 1 Conformer: "" Number of residues, atoms: 176, 1366 Classifications: {'peptide': 176} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 1, 'TRANS': 174} Chain breaks: 1 Unresolved non-hydrogen bonds: 10 Unresolved non-hydrogen angles: 13 Unresolved non-hydrogen dihedrals: 7 Planarities with less than four sites: {'GLN:plan1': 1, 'ASP:plan': 2} Unresolved non-hydrogen planarities: 10 Chain: "H" Number of atoms: 1390 Number of conformers: 1 Conformer: "" Number of residues, atoms: 181, 1390 Classifications: {'peptide': 181} Incomplete info: {'truncation_to_alanine': 22} Link IDs: {'PTRANS': 5, 'TRANS': 175} Unresolved non-hydrogen bonds: 72 Unresolved non-hydrogen angles: 89 Unresolved non-hydrogen dihedrals: 58 Unresolved non-hydrogen chiralities: 7 Planarities with less than four sites: {'GLN:plan1': 1, 'TYR:plan': 1, 'ASN:plan1': 1, 'ASP:plan': 2, 'GLU:plan': 2, 'ARG:plan': 1} Unresolved non-hydrogen planarities: 33 Chain: "I" Number of atoms: 1366 Number of conformers: 1 Conformer: "" Number of residues, atoms: 176, 1366 Classifications: {'peptide': 176} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 1, 'TRANS': 174} Chain breaks: 1 Unresolved non-hydrogen bonds: 10 Unresolved non-hydrogen angles: 13 Unresolved non-hydrogen dihedrals: 7 Planarities with less than four sites: {'GLN:plan1': 1, 'ASP:plan': 2} Unresolved non-hydrogen planarities: 10 Chain: "J" Number of atoms: 1390 Number of conformers: 1 Conformer: "" Number of residues, atoms: 181, 1390 Classifications: {'peptide': 181} Incomplete info: {'truncation_to_alanine': 22} Link IDs: {'PTRANS': 5, 'TRANS': 175} Unresolved non-hydrogen bonds: 72 Unresolved non-hydrogen angles: 89 Unresolved non-hydrogen dihedrals: 58 Unresolved non-hydrogen chiralities: 7 Planarities with less than four sites: {'GLN:plan1': 1, 'TYR:plan': 1, 'ASN:plan1': 1, 'ASP:plan': 2, 'GLU:plan': 2, 'ARG:plan': 1} Unresolved non-hydrogen planarities: 33 Chain: "K" Number of atoms: 1366 Number of conformers: 1 Conformer: "" Number of residues, atoms: 176, 1366 Classifications: {'peptide': 176} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 1, 'TRANS': 174} Chain breaks: 1 Unresolved non-hydrogen bonds: 10 Unresolved non-hydrogen angles: 13 Unresolved non-hydrogen dihedrals: 7 Planarities with less than four sites: {'GLN:plan1': 1, 'ASP:plan': 2} Unresolved non-hydrogen planarities: 10 Chain: "L" Number of atoms: 1390 Number of conformers: 1 Conformer: "" Number of residues, atoms: 181, 1390 Classifications: {'peptide': 181} Incomplete info: {'truncation_to_alanine': 22} Link IDs: {'PTRANS': 5, 'TRANS': 175} Unresolved non-hydrogen bonds: 72 Unresolved non-hydrogen angles: 89 Unresolved non-hydrogen dihedrals: 58 Unresolved non-hydrogen chiralities: 7 Planarities with less than four sites: {'GLN:plan1': 1, 'TYR:plan': 1, 'ASN:plan1': 1, 'ASP:plan': 2, 'GLU:plan': 2, 'ARG:plan': 1} Unresolved non-hydrogen planarities: 33 Chain: "M" Number of atoms: 1366 Number of conformers: 1 Conformer: "" Number of residues, atoms: 176, 1366 Classifications: {'peptide': 176} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 1, 'TRANS': 174} Chain breaks: 1 Unresolved non-hydrogen bonds: 10 Unresolved non-hydrogen angles: 13 Unresolved non-hydrogen dihedrals: 7 Planarities with less than four sites: {'GLN:plan1': 1, 'ASP:plan': 2} Unresolved non-hydrogen planarities: 10 Chain: "N" Number of atoms: 1390 Number of conformers: 1 Conformer: "" Number of residues, atoms: 181, 1390 Classifications: {'peptide': 181} Incomplete info: {'truncation_to_alanine': 22} Link IDs: {'PTRANS': 5, 'TRANS': 175} Unresolved non-hydrogen bonds: 72 Unresolved non-hydrogen angles: 89 Unresolved non-hydrogen dihedrals: 58 Unresolved non-hydrogen chiralities: 7 Planarities with less than four sites: {'GLN:plan1': 1, 'TYR:plan': 1, 'ASN:plan1': 1, 'ASP:plan': 2, 'GLU:plan': 2, 'ARG:plan': 1} Unresolved non-hydrogen planarities: 33 Chain: "O" Number of atoms: 1366 Number of conformers: 1 Conformer: "" Number of residues, atoms: 176, 1366 Classifications: {'peptide': 176} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 1, 'TRANS': 174} Chain breaks: 1 Unresolved non-hydrogen bonds: 10 Unresolved non-hydrogen angles: 13 Unresolved non-hydrogen dihedrals: 7 Planarities with less than four sites: {'GLN:plan1': 1, 'ASP:plan': 2} Unresolved non-hydrogen planarities: 10 Chain: "P" Number of atoms: 1390 Number of conformers: 1 Conformer: "" Number of residues, atoms: 181, 1390 Classifications: {'peptide': 181} Incomplete info: {'truncation_to_alanine': 22} Link IDs: {'PTRANS': 5, 'TRANS': 175} Unresolved non-hydrogen bonds: 72 Unresolved non-hydrogen angles: 89 Unresolved non-hydrogen dihedrals: 58 Unresolved non-hydrogen chiralities: 7 Planarities with less than four sites: {'GLN:plan1': 1, 'TYR:plan': 1, 'ASN:plan1': 1, 'ASP:plan': 2, 'GLU:plan': 2, 'ARG:plan': 1} Unresolved non-hydrogen planarities: 33 Chain: "Q" Number of atoms: 1366 Number of conformers: 1 Conformer: "" Number of residues, atoms: 176, 1366 Classifications: {'peptide': 176} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 1, 'TRANS': 174} Chain breaks: 1 Unresolved non-hydrogen bonds: 10 Unresolved non-hydrogen angles: 13 Unresolved non-hydrogen dihedrals: 7 Planarities with less than four sites: {'GLN:plan1': 1, 'ASP:plan': 2} Unresolved non-hydrogen planarities: 10 Chain: "R" Number of atoms: 1390 Number of conformers: 1 Conformer: "" Number of residues, atoms: 181, 1390 Classifications: {'peptide': 181} Incomplete info: {'truncation_to_alanine': 22} Link IDs: {'PTRANS': 5, 'TRANS': 175} Unresolved non-hydrogen bonds: 72 Unresolved non-hydrogen angles: 89 Unresolved non-hydrogen dihedrals: 58 Unresolved non-hydrogen chiralities: 7 Planarities with less than four sites: {'GLN:plan1': 1, 'TYR:plan': 1, 'ASN:plan1': 1, 'ASP:plan': 2, 'GLU:plan': 2, 'ARG:plan': 1} Unresolved non-hydrogen planarities: 33 Chain: "S" Number of atoms: 1366 Number of conformers: 1 Conformer: "" Number of residues, atoms: 176, 1366 Classifications: {'peptide': 176} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 1, 'TRANS': 174} Chain breaks: 1 Unresolved non-hydrogen bonds: 10 Unresolved non-hydrogen angles: 13 Unresolved non-hydrogen dihedrals: 7 Planarities with less than four sites: {'GLN:plan1': 1, 'ASP:plan': 2} Unresolved non-hydrogen planarities: 10 Chain: "T" Number of atoms: 1390 Number of conformers: 1 Conformer: "" Number of residues, atoms: 181, 1390 Classifications: {'peptide': 181} Incomplete info: {'truncation_to_alanine': 22} Link IDs: {'PTRANS': 5, 'TRANS': 175} Unresolved non-hydrogen bonds: 72 Unresolved non-hydrogen angles: 89 Unresolved non-hydrogen dihedrals: 58 Unresolved non-hydrogen chiralities: 7 Planarities with less than four sites: {'GLN:plan1': 1, 'TYR:plan': 1, 'ASN:plan1': 1, 'ASP:plan': 2, 'GLU:plan': 2, 'ARG:plan': 1} Unresolved non-hydrogen planarities: 33 Chain: "V" Number of atoms: 1366 Number of conformers: 1 Conformer: "" Number of residues, atoms: 176, 1366 Classifications: {'peptide': 176} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 1, 'TRANS': 174} Chain breaks: 1 Unresolved non-hydrogen bonds: 10 Unresolved non-hydrogen angles: 13 Unresolved non-hydrogen dihedrals: 7 Planarities with less than four sites: {'GLN:plan1': 1, 'ASP:plan': 2} Unresolved non-hydrogen planarities: 10 Chain: "W" Number of atoms: 1390 Number of conformers: 1 Conformer: "" Number of residues, atoms: 181, 1390 Classifications: {'peptide': 181} Incomplete info: {'truncation_to_alanine': 22} Link IDs: {'PTRANS': 5, 'TRANS': 175} Unresolved non-hydrogen bonds: 72 Unresolved non-hydrogen angles: 89 Unresolved non-hydrogen dihedrals: 58 Unresolved non-hydrogen chiralities: 7 Planarities with less than four sites: {'GLN:plan1': 1, 'TYR:plan': 1, 'ASN:plan1': 1, 'ASP:plan': 2, 'GLU:plan': 2, 'ARG:plan': 1} Unresolved non-hydrogen planarities: 33 Chain: "X" Number of atoms: 1366 Number of conformers: 1 Conformer: "" Number of residues, atoms: 176, 1366 Classifications: {'peptide': 176} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 1, 'TRANS': 174} Chain breaks: 1 Unresolved non-hydrogen bonds: 10 Unresolved non-hydrogen angles: 13 Unresolved non-hydrogen dihedrals: 7 Planarities with less than four sites: {'GLN:plan1': 1, 'ASP:plan': 2} Unresolved non-hydrogen planarities: 10 Chain: "Y" Number of atoms: 1390 Number of conformers: 1 Conformer: "" Number of residues, atoms: 181, 1390 Classifications: {'peptide': 181} Incomplete info: {'truncation_to_alanine': 22} Link IDs: {'PTRANS': 5, 'TRANS': 175} Unresolved non-hydrogen bonds: 72 Unresolved non-hydrogen angles: 89 Unresolved non-hydrogen dihedrals: 58 Unresolved non-hydrogen chiralities: 7 Planarities with less than four sites: {'GLN:plan1': 1, 'TYR:plan': 1, 'ASN:plan1': 1, 'ASP:plan': 2, 'GLU:plan': 2, 'ARG:plan': 1} Unresolved non-hydrogen planarities: 33 Chain: "Z" Number of atoms: 1366 Number of conformers: 1 Conformer: "" Number of residues, atoms: 176, 1366 Classifications: {'peptide': 176} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 1, 'TRANS': 174} Chain breaks: 1 Unresolved non-hydrogen bonds: 10 Unresolved non-hydrogen angles: 13 Unresolved non-hydrogen dihedrals: 7 Planarities with less than four sites: {'GLN:plan1': 1, 'ASP:plan': 2} Unresolved non-hydrogen planarities: 10 Chain: "AA" Number of atoms: 1390 Number of conformers: 1 Conformer: "" Number of residues, atoms: 181, 1390 Classifications: {'peptide': 181} Incomplete info: {'truncation_to_alanine': 22} Link IDs: {'PTRANS': 5, 'TRANS': 175} Unresolved non-hydrogen bonds: 72 Unresolved non-hydrogen angles: 89 Unresolved non-hydrogen dihedrals: 58 Unresolved non-hydrogen chiralities: 7 Planarities with less than four sites: {'GLN:plan1': 1, 'TYR:plan': 1, 'ASN:plan1': 1, 'ASP:plan': 2, 'GLU:plan': 2, 'ARG:plan': 1} Unresolved non-hydrogen planarities: 33 Chain: "BA" Number of atoms: 1366 Number of conformers: 1 Conformer: "" Number of residues, atoms: 176, 1366 Classifications: {'peptide': 176} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 1, 'TRANS': 174} Chain breaks: 1 Unresolved non-hydrogen bonds: 10 Unresolved non-hydrogen angles: 13 Unresolved non-hydrogen dihedrals: 7 Planarities with less than four sites: {'GLN:plan1': 1, 'ASP:plan': 2} Unresolved non-hydrogen planarities: 10 Chain: "CA" Number of atoms: 1390 Number of conformers: 1 Conformer: "" Number of residues, atoms: 181, 1390 Classifications: {'peptide': 181} Incomplete info: {'truncation_to_alanine': 22} Link IDs: {'PTRANS': 5, 'TRANS': 175} Unresolved non-hydrogen bonds: 72 Unresolved non-hydrogen angles: 89 Unresolved non-hydrogen dihedrals: 58 Unresolved non-hydrogen chiralities: 7 Planarities with less than four sites: {'GLN:plan1': 1, 'TYR:plan': 1, 'ASN:plan1': 1, 'ASP:plan': 2, 'GLU:plan': 2, 'ARG:plan': 1} Unresolved non-hydrogen planarities: 33 Chain: "DA" Number of atoms: 1366 Number of conformers: 1 Conformer: "" Number of residues, atoms: 176, 1366 Classifications: {'peptide': 176} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 1, 'TRANS': 174} Chain breaks: 1 Unresolved non-hydrogen bonds: 10 Unresolved non-hydrogen angles: 13 Unresolved non-hydrogen dihedrals: 7 Planarities with less than four sites: {'GLN:plan1': 1, 'ASP:plan': 2} Unresolved non-hydrogen planarities: 10 Chain: "EA" Number of atoms: 1390 Number of conformers: 1 Conformer: "" Number of residues, atoms: 181, 1390 Classifications: {'peptide': 181} Incomplete info: {'truncation_to_alanine': 22} Link IDs: {'PTRANS': 5, 'TRANS': 175} Unresolved non-hydrogen bonds: 72 Unresolved non-hydrogen angles: 89 Unresolved non-hydrogen dihedrals: 58 Unresolved non-hydrogen chiralities: 7 Planarities with less than four sites: {'GLN:plan1': 1, 'TYR:plan': 1, 'ASN:plan1': 1, 'ASP:plan': 2, 'GLU:plan': 2, 'ARG:plan': 1} Unresolved non-hydrogen planarities: 33 Chain: "FA" Number of atoms: 1366 Number of conformers: 1 Conformer: "" Number of residues, atoms: 176, 1366 Classifications: {'peptide': 176} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 1, 'TRANS': 174} Chain breaks: 1 Unresolved non-hydrogen bonds: 10 Unresolved non-hydrogen angles: 13 Unresolved non-hydrogen dihedrals: 7 Planarities with less than four sites: {'GLN:plan1': 1, 'ASP:plan': 2} Unresolved non-hydrogen planarities: 10 Chain: "GA" Number of atoms: 1390 Number of conformers: 1 Conformer: "" Number of residues, atoms: 181, 1390 Classifications: {'peptide': 181} Incomplete info: {'truncation_to_alanine': 22} Link IDs: {'PTRANS': 5, 'TRANS': 175} Unresolved non-hydrogen bonds: 72 Unresolved non-hydrogen angles: 89 Unresolved non-hydrogen dihedrals: 58 Unresolved non-hydrogen chiralities: 7 Planarities with less than four sites: {'GLN:plan1': 1, 'TYR:plan': 1, 'ASN:plan1': 1, 'ASP:plan': 2, 'GLU:plan': 2, 'ARG:plan': 1} Unresolved non-hydrogen planarities: 33 Chain: "HA" Number of atoms: 1366 Number of conformers: 1 Conformer: "" Number of residues, atoms: 176, 1366 Classifications: {'peptide': 176} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 1, 'TRANS': 174} Chain breaks: 1 Unresolved non-hydrogen bonds: 10 Unresolved non-hydrogen angles: 13 Unresolved non-hydrogen dihedrals: 7 Planarities with less than four sites: {'GLN:plan1': 1, 'ASP:plan': 2} Unresolved non-hydrogen planarities: 10 Chain: "IA" Number of atoms: 1390 Number of conformers: 1 Conformer: "" Number of residues, atoms: 181, 1390 Classifications: {'peptide': 181} Incomplete info: {'truncation_to_alanine': 22} Link IDs: {'PTRANS': 5, 'TRANS': 175} Unresolved non-hydrogen bonds: 72 Unresolved non-hydrogen angles: 89 Unresolved non-hydrogen dihedrals: 58 Unresolved non-hydrogen chiralities: 7 Planarities with less than four sites: {'GLN:plan1': 1, 'TYR:plan': 1, 'ASN:plan1': 1, 'ASP:plan': 2, 'GLU:plan': 2, 'ARG:plan': 1} Unresolved non-hydrogen planarities: 33 Chain: "JA" Number of atoms: 1366 Number of conformers: 1 Conformer: "" Number of residues, atoms: 176, 1366 Classifications: {'peptide': 176} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 1, 'TRANS': 174} Chain breaks: 1 Unresolved non-hydrogen bonds: 10 Unresolved non-hydrogen angles: 13 Unresolved non-hydrogen dihedrals: 7 Planarities with less than four sites: {'GLN:plan1': 1, 'ASP:plan': 2} Unresolved non-hydrogen planarities: 10 Chain: "KA" Number of atoms: 1390 Number of conformers: 1 Conformer: "" Number of residues, atoms: 181, 1390 Classifications: {'peptide': 181} Incomplete info: {'truncation_to_alanine': 22} Link IDs: {'PTRANS': 5, 'TRANS': 175} Unresolved non-hydrogen bonds: 72 Unresolved non-hydrogen angles: 89 Unresolved non-hydrogen dihedrals: 58 Unresolved non-hydrogen chiralities: 7 Planarities with less than four sites: {'GLN:plan1': 1, 'TYR:plan': 1, 'ASN:plan1': 1, 'ASP:plan': 2, 'GLU:plan': 2, 'ARG:plan': 1} Unresolved non-hydrogen planarities: 33 Chain: "LA" Number of atoms: 1366 Number of conformers: 1 Conformer: "" Number of residues, atoms: 176, 1366 Classifications: {'peptide': 176} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 1, 'TRANS': 174} Chain breaks: 1 Unresolved non-hydrogen bonds: 10 Unresolved non-hydrogen angles: 13 Unresolved non-hydrogen dihedrals: 7 Planarities with less than four sites: {'GLN:plan1': 1, 'ASP:plan': 2} Unresolved non-hydrogen planarities: 10 Chain: "MA" Number of atoms: 1390 Number of conformers: 1 Conformer: "" Number of residues, atoms: 181, 1390 Classifications: {'peptide': 181} Incomplete info: {'truncation_to_alanine': 22} Link IDs: {'PTRANS': 5, 'TRANS': 175} Unresolved non-hydrogen bonds: 72 Unresolved non-hydrogen angles: 89 Unresolved non-hydrogen dihedrals: 58 Unresolved non-hydrogen chiralities: 7 Planarities with less than four sites: {'GLN:plan1': 1, 'TYR:plan': 1, 'ASN:plan1': 1, 'ASP:plan': 2, 'GLU:plan': 2, 'ARG:plan': 1} Unresolved non-hydrogen planarities: 33 Chain: "NA" Number of atoms: 1366 Number of conformers: 1 Conformer: "" Number of residues, atoms: 176, 1366 Classifications: {'peptide': 176} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 1, 'TRANS': 174} Chain breaks: 1 Unresolved non-hydrogen bonds: 10 Unresolved non-hydrogen angles: 13 Unresolved non-hydrogen dihedrals: 7 Planarities with less than four sites: {'GLN:plan1': 1, 'ASP:plan': 2} Unresolved non-hydrogen planarities: 10 Chain: "OA" Number of atoms: 1390 Number of conformers: 1 Conformer: "" Number of residues, atoms: 181, 1390 Classifications: {'peptide': 181} Incomplete info: {'truncation_to_alanine': 22} Link IDs: {'PTRANS': 5, 'TRANS': 175} Unresolved non-hydrogen bonds: 72 Unresolved non-hydrogen angles: 89 Unresolved non-hydrogen dihedrals: 58 Unresolved non-hydrogen chiralities: 7 Planarities with less than four sites: {'GLN:plan1': 1, 'TYR:plan': 1, 'ASN:plan1': 1, 'ASP:plan': 2, 'GLU:plan': 2, 'ARG:plan': 1} Unresolved non-hydrogen planarities: 33 Chain: "PA" Number of atoms: 1366 Number of conformers: 1 Conformer: "" Number of residues, atoms: 176, 1366 Classifications: {'peptide': 176} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 1, 'TRANS': 174} Chain breaks: 1 Unresolved non-hydrogen bonds: 10 Unresolved non-hydrogen angles: 13 Unresolved non-hydrogen dihedrals: 7 Planarities with less than four sites: {'GLN:plan1': 1, 'ASP:plan': 2} Unresolved non-hydrogen planarities: 10 Chain: "QA" Number of atoms: 1390 Number of conformers: 1 Conformer: "" Number of residues, atoms: 181, 1390 Classifications: {'peptide': 181} Incomplete info: {'truncation_to_alanine': 22} Link IDs: {'PTRANS': 5, 'TRANS': 175} Unresolved non-hydrogen bonds: 72 Unresolved non-hydrogen angles: 89 Unresolved non-hydrogen dihedrals: 58 Unresolved non-hydrogen chiralities: 7 Planarities with less than four sites: {'GLN:plan1': 1, 'TYR:plan': 1, 'ASN:plan1': 1, 'ASP:plan': 2, 'GLU:plan': 2, 'ARG:plan': 1} Unresolved non-hydrogen planarities: 33 Chain: "RA" Number of atoms: 1366 Number of conformers: 1 Conformer: "" Number of residues, atoms: 176, 1366 Classifications: {'peptide': 176} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 1, 'TRANS': 174} Chain breaks: 1 Unresolved non-hydrogen bonds: 10 Unresolved non-hydrogen angles: 13 Unresolved non-hydrogen dihedrals: 7 Planarities with less than four sites: {'GLN:plan1': 1, 'ASP:plan': 2} Unresolved non-hydrogen planarities: 10 Chain: "SA" Number of atoms: 1390 Number of conformers: 1 Conformer: "" Number of residues, atoms: 181, 1390 Classifications: {'peptide': 181} Incomplete info: {'truncation_to_alanine': 22} Link IDs: {'PTRANS': 5, 'TRANS': 175} Unresolved non-hydrogen bonds: 72 Unresolved non-hydrogen angles: 89 Unresolved non-hydrogen dihedrals: 58 Unresolved non-hydrogen chiralities: 7 Planarities with less than four sites: {'GLN:plan1': 1, 'TYR:plan': 1, 'ASN:plan1': 1, 'ASP:plan': 2, 'GLU:plan': 2, 'ARG:plan': 1} Unresolved non-hydrogen planarities: 33 Chain: "TA" Number of atoms: 1366 Number of conformers: 1 Conformer: "" Number of residues, atoms: 176, 1366 Classifications: {'peptide': 176} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 1, 'TRANS': 174} Chain breaks: 1 Unresolved non-hydrogen bonds: 10 Unresolved non-hydrogen angles: 13 Unresolved non-hydrogen dihedrals: 7 Planarities with less than four sites: {'GLN:plan1': 1, 'ASP:plan': 2} Unresolved non-hydrogen planarities: 10 Chain: "UA" Number of atoms: 1390 Number of conformers: 1 Conformer: "" Number of residues, atoms: 181, 1390 Classifications: {'peptide': 181} Incomplete info: {'truncation_to_alanine': 22} Link IDs: {'PTRANS': 5, 'TRANS': 175} Unresolved non-hydrogen bonds: 72 Unresolved non-hydrogen angles: 89 Unresolved non-hydrogen dihedrals: 58 Unresolved non-hydrogen chiralities: 7 Planarities with less than four sites: {'GLN:plan1': 1, 'TYR:plan': 1, 'ASN:plan1': 1, 'ASP:plan': 2, 'GLU:plan': 2, 'ARG:plan': 1} Unresolved non-hydrogen planarities: 33 Chain: "VA" Number of atoms: 1366 Number of conformers: 1 Conformer: "" Number of residues, atoms: 176, 1366 Classifications: {'peptide': 176} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 1, 'TRANS': 174} Chain breaks: 1 Unresolved non-hydrogen bonds: 10 Unresolved non-hydrogen angles: 13 Unresolved non-hydrogen dihedrals: 7 Planarities with less than four sites: {'GLN:plan1': 1, 'ASP:plan': 2} Unresolved non-hydrogen planarities: 10 Chain: "WA" Number of atoms: 1390 Number of conformers: 1 Conformer: "" Number of residues, atoms: 181, 1390 Classifications: {'peptide': 181} Incomplete info: {'truncation_to_alanine': 22} Link IDs: {'PTRANS': 5, 'TRANS': 175} Unresolved non-hydrogen bonds: 72 Unresolved non-hydrogen angles: 89 Unresolved non-hydrogen dihedrals: 58 Unresolved non-hydrogen chiralities: 7 Planarities with less than four sites: {'GLN:plan1': 1, 'TYR:plan': 1, 'ASN:plan1': 1, 'ASP:plan': 2, 'GLU:plan': 2, 'ARG:plan': 1} Unresolved non-hydrogen planarities: 33 Chain: "XA" Number of atoms: 1366 Number of conformers: 1 Conformer: "" Number of residues, atoms: 176, 1366 Classifications: {'peptide': 176} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 1, 'TRANS': 174} Chain breaks: 1 Unresolved non-hydrogen bonds: 10 Unresolved non-hydrogen angles: 13 Unresolved non-hydrogen dihedrals: 7 Planarities with less than four sites: {'GLN:plan1': 1, 'ASP:plan': 2} Unresolved non-hydrogen planarities: 10 Chain: "YA" Number of atoms: 1390 Number of conformers: 1 Conformer: "" Number of residues, atoms: 181, 1390 Classifications: {'peptide': 181} Incomplete info: {'truncation_to_alanine': 22} Link IDs: {'PTRANS': 5, 'TRANS': 175} Unresolved non-hydrogen bonds: 72 Unresolved non-hydrogen angles: 89 Unresolved non-hydrogen dihedrals: 58 Unresolved non-hydrogen chiralities: 7 Planarities with less than four sites: {'GLN:plan1': 1, 'TYR:plan': 1, 'ASN:plan1': 1, 'ASP:plan': 2, 'GLU:plan': 2, 'ARG:plan': 1} Unresolved non-hydrogen planarities: 33 Chain: "ZA" Number of atoms: 1366 Number of conformers: 1 Conformer: "" Number of residues, atoms: 176, 1366 Classifications: {'peptide': 176} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 1, 'TRANS': 174} Chain breaks: 1 Unresolved non-hydrogen bonds: 10 Unresolved non-hydrogen angles: 13 Unresolved non-hydrogen dihedrals: 7 Planarities with less than four sites: {'GLN:plan1': 1, 'ASP:plan': 2} Unresolved non-hydrogen planarities: 10 Chain: "AB" Number of atoms: 1390 Number of conformers: 1 Conformer: "" Number of residues, atoms: 181, 1390 Classifications: {'peptide': 181} Incomplete info: {'truncation_to_alanine': 22} Link IDs: {'PTRANS': 5, 'TRANS': 175} Unresolved non-hydrogen bonds: 72 Unresolved non-hydrogen angles: 89 Unresolved non-hydrogen dihedrals: 58 Unresolved non-hydrogen chiralities: 7 Planarities with less than four sites: {'GLN:plan1': 1, 'TYR:plan': 1, 'ASN:plan1': 1, 'ASP:plan': 2, 'GLU:plan': 2, 'ARG:plan': 1} Unresolved non-hydrogen planarities: 33 Chain: "BB" Number of atoms: 1366 Number of conformers: 1 Conformer: "" Number of residues, atoms: 176, 1366 Classifications: {'peptide': 176} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 1, 'TRANS': 174} Chain breaks: 1 Unresolved non-hydrogen bonds: 10 Unresolved non-hydrogen angles: 13 Unresolved non-hydrogen dihedrals: 7 Planarities with less than four sites: {'GLN:plan1': 1, 'ASP:plan': 2} Unresolved non-hydrogen planarities: 10 Chain: "CB" Number of atoms: 1390 Number of conformers: 1 Conformer: "" Number of residues, atoms: 181, 1390 Classifications: {'peptide': 181} Incomplete info: {'truncation_to_alanine': 22} Link IDs: {'PTRANS': 5, 'TRANS': 175} Unresolved non-hydrogen bonds: 72 Unresolved non-hydrogen angles: 89 Unresolved non-hydrogen dihedrals: 58 Unresolved non-hydrogen chiralities: 7 Planarities with less than four sites: {'GLN:plan1': 1, 'TYR:plan': 1, 'ASN:plan1': 1, 'ASP:plan': 2, 'GLU:plan': 2, 'ARG:plan': 1} Unresolved non-hydrogen planarities: 33 Chain: "DB" Number of atoms: 1366 Number of conformers: 1 Conformer: "" Number of residues, atoms: 176, 1366 Classifications: {'peptide': 176} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 1, 'TRANS': 174} Chain breaks: 1 Unresolved non-hydrogen bonds: 10 Unresolved non-hydrogen angles: 13 Unresolved non-hydrogen dihedrals: 7 Planarities with less than four sites: {'GLN:plan1': 1, 'ASP:plan': 2} Unresolved non-hydrogen planarities: 10 Chain: "EB" Number of atoms: 1390 Number of conformers: 1 Conformer: "" Number of residues, atoms: 181, 1390 Classifications: {'peptide': 181} Incomplete info: {'truncation_to_alanine': 22} Link IDs: {'PTRANS': 5, 'TRANS': 175} Unresolved non-hydrogen bonds: 72 Unresolved non-hydrogen angles: 89 Unresolved non-hydrogen dihedrals: 58 Unresolved non-hydrogen chiralities: 7 Planarities with less than four sites: {'GLN:plan1': 1, 'TYR:plan': 1, 'ASN:plan1': 1, 'ASP:plan': 2, 'GLU:plan': 2, 'ARG:plan': 1} Unresolved non-hydrogen planarities: 33 Chain: "FB" Number of atoms: 1366 Number of conformers: 1 Conformer: "" Number of residues, atoms: 176, 1366 Classifications: {'peptide': 176} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 1, 'TRANS': 174} Chain breaks: 1 Unresolved non-hydrogen bonds: 10 Unresolved non-hydrogen angles: 13 Unresolved non-hydrogen dihedrals: 7 Planarities with less than four sites: {'GLN:plan1': 1, 'ASP:plan': 2} Unresolved non-hydrogen planarities: 10 Chain: "GB" Number of atoms: 1390 Number of conformers: 1 Conformer: "" Number of residues, atoms: 181, 1390 Classifications: {'peptide': 181} Incomplete info: {'truncation_to_alanine': 22} Link IDs: {'PTRANS': 5, 'TRANS': 175} Unresolved non-hydrogen bonds: 72 Unresolved non-hydrogen angles: 89 Unresolved non-hydrogen dihedrals: 58 Unresolved non-hydrogen chiralities: 7 Planarities with less than four sites: {'GLN:plan1': 1, 'TYR:plan': 1, 'ASN:plan1': 1, 'ASP:plan': 2, 'GLU:plan': 2, 'ARG:plan': 1} Unresolved non-hydrogen planarities: 33 Chain: "HB" Number of atoms: 1366 Number of conformers: 1 Conformer: "" Number of residues, atoms: 176, 1366 Classifications: {'peptide': 176} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 1, 'TRANS': 174} Chain breaks: 1 Unresolved non-hydrogen bonds: 10 Unresolved non-hydrogen angles: 13 Unresolved non-hydrogen dihedrals: 7 Planarities with less than four sites: {'GLN:plan1': 1, 'ASP:plan': 2} Unresolved non-hydrogen planarities: 10 Chain: "IB" Number of atoms: 1390 Number of conformers: 1 Conformer: "" Number of residues, atoms: 181, 1390 Classifications: {'peptide': 181} Incomplete info: {'truncation_to_alanine': 22} Link IDs: {'PTRANS': 5, 'TRANS': 175} Unresolved non-hydrogen bonds: 72 Unresolved non-hydrogen angles: 89 Unresolved non-hydrogen dihedrals: 58 Unresolved non-hydrogen chiralities: 7 Planarities with less than four sites: {'GLN:plan1': 1, 'TYR:plan': 1, 'ASN:plan1': 1, 'ASP:plan': 2, 'GLU:plan': 2, 'ARG:plan': 1} Unresolved non-hydrogen planarities: 33 Chain: "LB" Number of atoms: 1366 Number of conformers: 1 Conformer: "" Number of residues, atoms: 176, 1366 Classifications: {'peptide': 176} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 1, 'TRANS': 174} Chain breaks: 1 Unresolved non-hydrogen bonds: 10 Unresolved non-hydrogen angles: 13 Unresolved non-hydrogen dihedrals: 7 Planarities with less than four sites: {'GLN:plan1': 1, 'ASP:plan': 2} Unresolved non-hydrogen planarities: 10 Chain: "KB" Number of atoms: 1390 Number of conformers: 1 Conformer: "" Number of residues, atoms: 181, 1390 Classifications: {'peptide': 181} Incomplete info: {'truncation_to_alanine': 22} Link IDs: {'PTRANS': 5, 'TRANS': 175} Unresolved non-hydrogen bonds: 72 Unresolved non-hydrogen angles: 89 Unresolved non-hydrogen dihedrals: 58 Unresolved non-hydrogen chiralities: 7 Planarities with less than four sites: {'GLN:plan1': 1, 'TYR:plan': 1, 'ASN:plan1': 1, 'ASP:plan': 2, 'GLU:plan': 2, 'ARG:plan': 1} Unresolved non-hydrogen planarities: 33 Chain: "NB" Number of atoms: 1366 Number of conformers: 1 Conformer: "" Number of residues, atoms: 176, 1366 Classifications: {'peptide': 176} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 1, 'TRANS': 174} Chain breaks: 1 Unresolved non-hydrogen bonds: 10 Unresolved non-hydrogen angles: 13 Unresolved non-hydrogen dihedrals: 7 Planarities with less than four sites: {'GLN:plan1': 1, 'ASP:plan': 2} Unresolved non-hydrogen planarities: 10 Chain: "OB" Number of atoms: 1390 Number of conformers: 1 Conformer: "" Number of residues, atoms: 181, 1390 Classifications: {'peptide': 181} Incomplete info: {'truncation_to_alanine': 22} Link IDs: {'PTRANS': 5, 'TRANS': 175} Unresolved non-hydrogen bonds: 72 Unresolved non-hydrogen angles: 89 Unresolved non-hydrogen dihedrals: 58 Unresolved non-hydrogen chiralities: 7 Planarities with less than four sites: {'GLN:plan1': 1, 'TYR:plan': 1, 'ASN:plan1': 1, 'ASP:plan': 2, 'GLU:plan': 2, 'ARG:plan': 1} Unresolved non-hydrogen planarities: 33 Chain: "PB" Number of atoms: 1366 Number of conformers: 1 Conformer: "" Number of residues, atoms: 176, 1366 Classifications: {'peptide': 176} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 1, 'TRANS': 174} Chain breaks: 1 Unresolved non-hydrogen bonds: 10 Unresolved non-hydrogen angles: 13 Unresolved non-hydrogen dihedrals: 7 Planarities with less than four sites: {'GLN:plan1': 1, 'ASP:plan': 2} Unresolved non-hydrogen planarities: 10 Chain: "QB" Number of atoms: 1390 Number of conformers: 1 Conformer: "" Number of residues, atoms: 181, 1390 Classifications: {'peptide': 181} Incomplete info: {'truncation_to_alanine': 22} Link IDs: {'PTRANS': 5, 'TRANS': 175} Unresolved non-hydrogen bonds: 72 Unresolved non-hydrogen angles: 89 Unresolved non-hydrogen dihedrals: 58 Unresolved non-hydrogen chiralities: 7 Planarities with less than four sites: {'GLN:plan1': 1, 'TYR:plan': 1, 'ASN:plan1': 1, 'ASP:plan': 2, 'GLU:plan': 2, 'ARG:plan': 1} Unresolved non-hydrogen planarities: 33 Chain: "RB" Number of atoms: 1366 Number of conformers: 1 Conformer: "" Number of residues, atoms: 176, 1366 Classifications: {'peptide': 176} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 1, 'TRANS': 174} Chain breaks: 1 Unresolved non-hydrogen bonds: 10 Unresolved non-hydrogen angles: 13 Unresolved non-hydrogen dihedrals: 7 Planarities with less than four sites: {'GLN:plan1': 1, 'ASP:plan': 2} Unresolved non-hydrogen planarities: 10 Chain: "SB" Number of atoms: 1390 Number of conformers: 1 Conformer: "" Number of residues, atoms: 181, 1390 Classifications: {'peptide': 181} Incomplete info: {'truncation_to_alanine': 22} Link IDs: {'PTRANS': 5, 'TRANS': 175} Unresolved non-hydrogen bonds: 72 Unresolved non-hydrogen angles: 89 Unresolved non-hydrogen dihedrals: 58 Unresolved non-hydrogen chiralities: 7 Planarities with less than four sites: {'GLN:plan1': 1, 'TYR:plan': 1, 'ASN:plan1': 1, 'ASP:plan': 2, 'GLU:plan': 2, 'ARG:plan': 1} Unresolved non-hydrogen planarities: 33 Chain: "02" Number of atoms: 1366 Number of conformers: 1 Conformer: "" Number of residues, atoms: 176, 1366 Classifications: {'peptide': 176} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 1, 'TRANS': 174} Chain breaks: 1 Unresolved non-hydrogen bonds: 10 Unresolved non-hydrogen angles: 13 Unresolved non-hydrogen dihedrals: 7 Planarities with less than four sites: {'GLN:plan1': 1, 'ASP:plan': 2} Unresolved non-hydrogen planarities: 10 Chain: "01" Number of atoms: 1390 Number of conformers: 1 Conformer: "" Number of residues, atoms: 181, 1390 Classifications: {'peptide': 181} Incomplete info: {'truncation_to_alanine': 22} Link IDs: {'PTRANS': 5, 'TRANS': 175} Unresolved non-hydrogen bonds: 72 Unresolved non-hydrogen angles: 89 Unresolved non-hydrogen dihedrals: 58 Unresolved non-hydrogen chiralities: 7 Planarities with less than four sites: {'GLN:plan1': 1, 'TYR:plan': 1, 'ASN:plan1': 1, 'ASP:plan': 2, 'GLU:plan': 2, 'ARG:plan': 1} Unresolved non-hydrogen planarities: 33 Time building chain proxies: 36.97, per 1000 atoms: 0.37 Number of scatterers: 99216 At special positions: 0 Unit cell: (264.74, 265.96, 175.68, 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 18756 8.00 N 17748 7.00 C 62064 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: 29.24 Conformation dependent library (CDL) restraints added in 13.7 seconds 25272 Ramachandran restraints generated. 12636 Oldfield, 0 Emsley, 12636 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 25056 Finding SS restraints... Secondary structure from input PDB file: 504 helices and 0 sheets defined 88.2% alpha, 0.0% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 5.54 Creating SS restraints... Processing helix chain 'JB' and resid 2 through 41 removed outlier: 3.607A pdb=" N GLNJB 41 " --> pdb=" O GLUJB 37 " (cutoff:3.500A) Processing helix chain 'JB' and resid 44 through 106 removed outlier: 3.697A pdb=" N ALAJB 48 " --> pdb=" O ASNJB 44 " (cutoff:3.500A) Processing helix chain 'JB' and resid 107 through 140 Processing helix chain 'JB' and resid 145 through 161 removed outlier: 4.085A pdb=" N VALJB 149 " --> pdb=" O PROJB 145 " (cutoff:3.500A) Processing helix chain 'JB' and resid 187 through 198 Processing helix chain 'MB' and resid 7 through 45 removed outlier: 3.781A pdb=" N LEUMB 11 " --> pdb=" O LYSMB 7 " (cutoff:3.500A) removed outlier: 3.995A pdb=" N LYSMB 38 " --> pdb=" O GLNMB 34 " (cutoff:3.500A) removed outlier: 3.979A pdb=" N GLUMB 39 " --> pdb=" O LYSMB 35 " (cutoff:3.500A) Processing helix chain 'MB' and resid 49 through 82 Processing helix chain 'MB' and resid 82 through 87 Processing helix chain 'MB' and resid 93 through 111 removed outlier: 4.406A pdb=" N GLUMB 98 " --> pdb=" O SERMB 94 " (cutoff:3.500A) removed outlier: 4.542A pdb=" N SERMB 99 " --> pdb=" O GLYMB 95 " (cutoff:3.500A) Proline residue: MB 108 - end of helix Processing helix chain 'MB' and resid 115 through 128 removed outlier: 3.555A pdb=" N ILEMB 119 " --> pdb=" O ALAMB 115 " (cutoff:3.500A) Processing helix chain 'MB' and resid 135 through 141 removed outlier: 3.602A pdb=" N ASNMB 139 " --> pdb=" O LEUMB 135 " (cutoff:3.500A) Processing helix chain 'MB' and resid 145 through 152 Processing helix chain 'MB' and resid 158 through 173 Processing helix chain 'MB' and resid 180 through 186 removed outlier: 3.762A pdb=" N GLUMB 186 " --> pdb=" O VALMB 182 " (cutoff:3.500A) Processing helix chain 'A' and resid 3 through 41 removed outlier: 3.606A pdb=" N GLN A 41 " --> pdb=" O GLU A 37 " (cutoff:3.500A) Processing helix chain 'A' and resid 44 through 106 removed outlier: 3.696A pdb=" N ALA A 48 " --> pdb=" O ASN A 44 " (cutoff:3.500A) Processing helix chain 'A' and resid 107 through 140 Processing helix chain 'A' and resid 145 through 161 removed outlier: 4.085A pdb=" N VAL A 149 " --> pdb=" O PRO A 145 " (cutoff:3.500A) Processing helix chain 'A' and resid 187 through 198 Processing helix chain 'B' and resid 7 through 45 removed outlier: 3.780A pdb=" N LEU B 11 " --> pdb=" O LYS B 7 " (cutoff:3.500A) removed outlier: 3.995A pdb=" N LYS B 38 " --> pdb=" O GLN B 34 " (cutoff:3.500A) removed outlier: 3.979A pdb=" N GLU B 39 " --> pdb=" O LYS B 35 " (cutoff:3.500A) Processing helix chain 'B' and resid 49 through 82 Processing helix chain 'B' and resid 82 through 87 Processing helix chain 'B' and resid 93 through 111 removed outlier: 4.405A pdb=" N GLU B 98 " --> pdb=" O SER B 94 " (cutoff:3.500A) removed outlier: 4.542A pdb=" N SER B 99 " --> pdb=" O GLY B 95 " (cutoff:3.500A) Proline residue: B 108 - end of helix Processing helix chain 'B' and resid 115 through 128 removed outlier: 3.555A pdb=" N ILE B 119 " --> pdb=" O ALA B 115 " (cutoff:3.500A) Processing helix chain 'B' and resid 135 through 141 removed outlier: 3.602A pdb=" N ASN B 139 " --> pdb=" O LEU B 135 " (cutoff:3.500A) Processing helix chain 'B' and resid 145 through 152 Processing helix chain 'B' and resid 158 through 173 Processing helix chain 'B' and resid 180 through 186 removed outlier: 3.762A pdb=" N GLU B 186 " --> pdb=" O VAL B 182 " (cutoff:3.500A) Processing helix chain 'C' and resid 3 through 41 removed outlier: 3.607A pdb=" N GLN C 41 " --> pdb=" O GLU C 37 " (cutoff:3.500A) Processing helix chain 'C' and resid 44 through 106 removed outlier: 3.696A pdb=" N ALA C 48 " --> pdb=" O ASN C 44 " (cutoff:3.500A) Processing helix chain 'C' and resid 107 through 140 Processing helix chain 'C' and resid 145 through 161 removed outlier: 4.085A pdb=" N VAL C 149 " --> pdb=" O PRO C 145 " (cutoff:3.500A) Processing helix chain 'C' and resid 187 through 198 Processing helix chain 'D' and resid 7 through 45 removed outlier: 3.781A pdb=" N LEU D 11 " --> pdb=" O LYS D 7 " (cutoff:3.500A) removed outlier: 3.995A pdb=" N LYS D 38 " --> pdb=" O GLN D 34 " (cutoff:3.500A) removed outlier: 3.979A pdb=" N GLU D 39 " --> pdb=" O LYS D 35 " (cutoff:3.500A) Processing helix chain 'D' and resid 49 through 82 Processing helix chain 'D' and resid 82 through 87 Processing helix chain 'D' and resid 93 through 111 removed outlier: 4.405A pdb=" N GLU D 98 " --> pdb=" O SER D 94 " (cutoff:3.500A) removed outlier: 4.542A pdb=" N SER D 99 " --> pdb=" O GLY D 95 " (cutoff:3.500A) Proline residue: D 108 - end of helix Processing helix chain 'D' and resid 115 through 128 removed outlier: 3.555A pdb=" N ILE D 119 " --> pdb=" O ALA D 115 " (cutoff:3.500A) Processing helix chain 'D' and resid 135 through 141 removed outlier: 3.602A pdb=" N ASN D 139 " --> pdb=" O LEU D 135 " (cutoff:3.500A) Processing helix chain 'D' and resid 145 through 152 Processing helix chain 'D' and resid 158 through 173 Processing helix chain 'D' and resid 180 through 186 removed outlier: 3.762A pdb=" N GLU D 186 " --> pdb=" O VAL D 182 " (cutoff:3.500A) Processing helix chain 'E' and resid 3 through 41 removed outlier: 3.606A pdb=" N GLN E 41 " --> pdb=" O GLU E 37 " (cutoff:3.500A) Processing helix chain 'E' and resid 44 through 106 removed outlier: 3.696A pdb=" N ALA E 48 " --> pdb=" O ASN E 44 " (cutoff:3.500A) Processing helix chain 'E' and resid 107 through 140 Processing helix chain 'E' and resid 145 through 161 removed outlier: 4.085A pdb=" N VAL E 149 " --> pdb=" O PRO E 145 " (cutoff:3.500A) Processing helix chain 'E' and resid 187 through 198 Processing helix chain 'F' and resid 7 through 45 removed outlier: 3.781A pdb=" N LEU F 11 " --> pdb=" O LYS F 7 " (cutoff:3.500A) removed outlier: 3.995A pdb=" N LYS F 38 " --> pdb=" O GLN F 34 " (cutoff:3.500A) removed outlier: 3.980A pdb=" N GLU F 39 " --> pdb=" O LYS F 35 " (cutoff:3.500A) Processing helix chain 'F' and resid 49 through 82 Processing helix chain 'F' and resid 82 through 87 Processing helix chain 'F' and resid 93 through 111 removed outlier: 4.405A pdb=" N GLU F 98 " --> pdb=" O SER F 94 " (cutoff:3.500A) removed outlier: 4.542A pdb=" N SER F 99 " --> pdb=" O GLY F 95 " (cutoff:3.500A) Proline residue: F 108 - end of helix Processing helix chain 'F' and resid 115 through 128 removed outlier: 3.555A pdb=" N ILE F 119 " --> pdb=" O ALA F 115 " (cutoff:3.500A) Processing helix chain 'F' and resid 135 through 141 removed outlier: 3.602A pdb=" N ASN F 139 " --> pdb=" O LEU F 135 " (cutoff:3.500A) Processing helix chain 'F' and resid 145 through 152 Processing helix chain 'F' and resid 158 through 173 Processing helix chain 'F' and resid 180 through 186 removed outlier: 3.762A pdb=" N GLU F 186 " --> pdb=" O VAL F 182 " (cutoff:3.500A) Processing helix chain 'G' and resid 3 through 41 removed outlier: 3.606A pdb=" N GLN G 41 " --> pdb=" O GLU G 37 " (cutoff:3.500A) Processing helix chain 'G' and resid 44 through 106 removed outlier: 3.696A pdb=" N ALA G 48 " --> pdb=" O ASN G 44 " (cutoff:3.500A) Processing helix chain 'G' and resid 107 through 140 Processing helix chain 'G' and resid 145 through 161 removed outlier: 4.084A pdb=" N VAL G 149 " --> pdb=" O PRO G 145 " (cutoff:3.500A) Processing helix chain 'G' and resid 187 through 198 Processing helix chain 'H' and resid 7 through 45 removed outlier: 3.780A pdb=" N LEU H 11 " --> pdb=" O LYS H 7 " (cutoff:3.500A) removed outlier: 3.995A pdb=" N LYS H 38 " --> pdb=" O GLN H 34 " (cutoff:3.500A) removed outlier: 3.979A pdb=" N GLU H 39 " --> pdb=" O LYS H 35 " (cutoff:3.500A) Processing helix chain 'H' and resid 49 through 82 Processing helix chain 'H' and resid 82 through 87 Processing helix chain 'H' and resid 93 through 111 removed outlier: 4.405A pdb=" N GLU H 98 " --> pdb=" O SER H 94 " (cutoff:3.500A) removed outlier: 4.542A pdb=" N SER H 99 " --> pdb=" O GLY H 95 " (cutoff:3.500A) Proline residue: H 108 - end of helix Processing helix chain 'H' and resid 115 through 128 removed outlier: 3.555A pdb=" N ILE H 119 " --> pdb=" O ALA H 115 " (cutoff:3.500A) Processing helix chain 'H' and resid 135 through 141 removed outlier: 3.602A pdb=" N ASN H 139 " --> pdb=" O LEU H 135 " (cutoff:3.500A) Processing helix chain 'H' and resid 145 through 152 Processing helix chain 'H' and resid 158 through 173 Processing helix chain 'H' and resid 180 through 186 removed outlier: 3.763A pdb=" N GLU H 186 " --> pdb=" O VAL H 182 " (cutoff:3.500A) Processing helix chain 'I' and resid 3 through 41 removed outlier: 3.606A pdb=" N GLN I 41 " --> pdb=" O GLU I 37 " (cutoff:3.500A) Processing helix chain 'I' and resid 44 through 106 removed outlier: 3.696A pdb=" N ALA I 48 " --> pdb=" O ASN I 44 " (cutoff:3.500A) Processing helix chain 'I' and resid 107 through 140 Processing helix chain 'I' and resid 145 through 161 removed outlier: 4.085A pdb=" N VAL I 149 " --> pdb=" O PRO I 145 " (cutoff:3.500A) Processing helix chain 'I' and resid 187 through 198 Processing helix chain 'J' and resid 7 through 45 removed outlier: 3.781A pdb=" N LEU J 11 " --> pdb=" O LYS J 7 " (cutoff:3.500A) removed outlier: 3.995A pdb=" N LYS J 38 " --> pdb=" O GLN J 34 " (cutoff:3.500A) removed outlier: 3.979A pdb=" N GLU J 39 " --> pdb=" O LYS J 35 " (cutoff:3.500A) Processing helix chain 'J' and resid 49 through 82 Processing helix chain 'J' and resid 82 through 87 Processing helix chain 'J' and resid 93 through 111 removed outlier: 4.405A pdb=" N GLU J 98 " --> pdb=" O SER J 94 " (cutoff:3.500A) removed outlier: 4.543A pdb=" N SER J 99 " --> pdb=" O GLY J 95 " (cutoff:3.500A) Proline residue: J 108 - end of helix Processing helix chain 'J' and resid 115 through 128 removed outlier: 3.555A pdb=" N ILE J 119 " --> pdb=" O ALA J 115 " (cutoff:3.500A) Processing helix chain 'J' and resid 135 through 141 removed outlier: 3.602A pdb=" N ASN J 139 " --> pdb=" O LEU J 135 " (cutoff:3.500A) Processing helix chain 'J' and resid 145 through 152 Processing helix chain 'J' and resid 158 through 173 Processing helix chain 'J' and resid 180 through 186 removed outlier: 3.762A pdb=" N GLU J 186 " --> pdb=" O VAL J 182 " (cutoff:3.500A) Processing helix chain 'K' and resid 3 through 41 removed outlier: 3.606A pdb=" N GLN K 41 " --> pdb=" O GLU K 37 " (cutoff:3.500A) Processing helix chain 'K' and resid 44 through 106 removed outlier: 3.696A pdb=" N ALA K 48 " --> pdb=" O ASN K 44 " (cutoff:3.500A) Processing helix chain 'K' and resid 107 through 140 Processing helix chain 'K' and resid 145 through 161 removed outlier: 4.084A pdb=" N VAL K 149 " --> pdb=" O PRO K 145 " (cutoff:3.500A) Processing helix chain 'K' and resid 187 through 198 Processing helix chain 'L' and resid 7 through 45 removed outlier: 3.781A pdb=" N LEU L 11 " --> pdb=" O LYS L 7 " (cutoff:3.500A) removed outlier: 3.995A pdb=" N LYS L 38 " --> pdb=" O GLN L 34 " (cutoff:3.500A) removed outlier: 3.979A pdb=" N GLU L 39 " --> pdb=" O LYS L 35 " (cutoff:3.500A) Processing helix chain 'L' and resid 49 through 82 Processing helix chain 'L' and resid 82 through 87 Processing helix chain 'L' and resid 93 through 111 removed outlier: 4.405A pdb=" N GLU L 98 " --> pdb=" O SER L 94 " (cutoff:3.500A) removed outlier: 4.542A pdb=" N SER L 99 " --> pdb=" O GLY L 95 " (cutoff:3.500A) Proline residue: L 108 - end of helix Processing helix chain 'L' and resid 115 through 128 removed outlier: 3.556A pdb=" N ILE L 119 " --> pdb=" O ALA L 115 " (cutoff:3.500A) Processing helix chain 'L' and resid 135 through 141 removed outlier: 3.602A pdb=" N ASN L 139 " --> pdb=" O LEU L 135 " (cutoff:3.500A) Processing helix chain 'L' and resid 145 through 152 Processing helix chain 'L' and resid 158 through 173 Processing helix chain 'L' and resid 180 through 186 removed outlier: 3.762A pdb=" N GLU L 186 " --> pdb=" O VAL L 182 " (cutoff:3.500A) Processing helix chain 'M' and resid 3 through 41 removed outlier: 3.607A pdb=" N GLN M 41 " --> pdb=" O GLU M 37 " (cutoff:3.500A) Processing helix chain 'M' and resid 44 through 106 removed outlier: 3.696A pdb=" N ALA M 48 " --> pdb=" O ASN M 44 " (cutoff:3.500A) Processing helix chain 'M' and resid 107 through 140 Processing helix chain 'M' and resid 145 through 161 removed outlier: 4.085A pdb=" N VAL M 149 " --> pdb=" O PRO M 145 " (cutoff:3.500A) Processing helix chain 'M' and resid 187 through 198 Processing helix chain 'N' and resid 7 through 45 removed outlier: 3.781A pdb=" N LEU N 11 " --> pdb=" O LYS N 7 " (cutoff:3.500A) removed outlier: 3.995A pdb=" N LYS N 38 " --> pdb=" O GLN N 34 " (cutoff:3.500A) removed outlier: 3.978A pdb=" N GLU N 39 " --> pdb=" O LYS N 35 " (cutoff:3.500A) Processing helix chain 'N' and resid 49 through 82 Processing helix chain 'N' and resid 82 through 87 Processing helix chain 'N' and resid 93 through 111 removed outlier: 4.405A pdb=" N GLU N 98 " --> pdb=" O SER N 94 " (cutoff:3.500A) removed outlier: 4.542A pdb=" N SER N 99 " --> pdb=" O GLY N 95 " (cutoff:3.500A) Proline residue: N 108 - end of helix Processing helix chain 'N' and resid 115 through 128 removed outlier: 3.556A pdb=" N ILE N 119 " --> pdb=" O ALA N 115 " (cutoff:3.500A) Processing helix chain 'N' and resid 135 through 141 removed outlier: 3.602A pdb=" N ASN N 139 " --> pdb=" O LEU N 135 " (cutoff:3.500A) Processing helix chain 'N' and resid 145 through 152 Processing helix chain 'N' and resid 158 through 173 Processing helix chain 'N' and resid 180 through 186 removed outlier: 3.761A pdb=" N GLU N 186 " --> pdb=" O VAL N 182 " (cutoff:3.500A) Processing helix chain 'O' and resid 3 through 41 removed outlier: 3.607A pdb=" N GLN O 41 " --> pdb=" O GLU O 37 " (cutoff:3.500A) Processing helix chain 'O' and resid 44 through 106 removed outlier: 3.696A pdb=" N ALA O 48 " --> pdb=" O ASN O 44 " (cutoff:3.500A) Processing helix chain 'O' and resid 107 through 140 Processing helix chain 'O' and resid 145 through 161 removed outlier: 4.084A pdb=" N VAL O 149 " --> pdb=" O PRO O 145 " (cutoff:3.500A) Processing helix chain 'O' and resid 187 through 198 Processing helix chain 'P' and resid 7 through 45 removed outlier: 3.781A pdb=" N LEU P 11 " --> pdb=" O LYS P 7 " (cutoff:3.500A) removed outlier: 3.995A pdb=" N LYS P 38 " --> pdb=" O GLN P 34 " (cutoff:3.500A) removed outlier: 3.979A pdb=" N GLU P 39 " --> pdb=" O LYS P 35 " (cutoff:3.500A) Processing helix chain 'P' and resid 49 through 82 Processing helix chain 'P' and resid 82 through 87 Processing helix chain 'P' and resid 93 through 111 removed outlier: 4.406A pdb=" N GLU P 98 " --> pdb=" O SER P 94 " (cutoff:3.500A) removed outlier: 4.543A pdb=" N SER P 99 " --> pdb=" O GLY P 95 " (cutoff:3.500A) Proline residue: P 108 - end of helix Processing helix chain 'P' and resid 115 through 128 removed outlier: 3.556A pdb=" N ILE P 119 " --> pdb=" O ALA P 115 " (cutoff:3.500A) Processing helix chain 'P' and resid 135 through 141 removed outlier: 3.602A pdb=" N ASN P 139 " --> pdb=" O LEU P 135 " (cutoff:3.500A) Processing helix chain 'P' and resid 145 through 152 Processing helix chain 'P' and resid 158 through 173 Processing helix chain 'P' and resid 180 through 186 removed outlier: 3.762A pdb=" N GLU P 186 " --> pdb=" O VAL P 182 " (cutoff:3.500A) Processing helix chain 'Q' and resid 3 through 41 removed outlier: 3.607A pdb=" N GLN Q 41 " --> pdb=" O GLU Q 37 " (cutoff:3.500A) Processing helix chain 'Q' and resid 44 through 106 removed outlier: 3.697A pdb=" N ALA Q 48 " --> pdb=" O ASN Q 44 " (cutoff:3.500A) Processing helix chain 'Q' and resid 107 through 140 Processing helix chain 'Q' and resid 145 through 161 removed outlier: 4.085A pdb=" N VAL Q 149 " --> pdb=" O PRO Q 145 " (cutoff:3.500A) Processing helix chain 'Q' and resid 187 through 198 Processing helix chain 'R' and resid 7 through 45 removed outlier: 3.781A pdb=" N LEU R 11 " --> pdb=" O LYS R 7 " (cutoff:3.500A) removed outlier: 3.995A pdb=" N LYS R 38 " --> pdb=" O GLN R 34 " (cutoff:3.500A) removed outlier: 3.979A pdb=" N GLU R 39 " --> pdb=" O LYS R 35 " (cutoff:3.500A) Processing helix chain 'R' and resid 49 through 82 Processing helix chain 'R' and resid 82 through 87 Processing helix chain 'R' and resid 93 through 111 removed outlier: 4.406A pdb=" N GLU R 98 " --> pdb=" O SER R 94 " (cutoff:3.500A) removed outlier: 4.542A pdb=" N SER R 99 " --> pdb=" O GLY R 95 " (cutoff:3.500A) Proline residue: R 108 - end of helix Processing helix chain 'R' and resid 115 through 128 removed outlier: 3.556A pdb=" N ILE R 119 " --> pdb=" O ALA R 115 " (cutoff:3.500A) Processing helix chain 'R' and resid 135 through 141 removed outlier: 3.601A pdb=" N ASN R 139 " --> pdb=" O LEU R 135 " (cutoff:3.500A) Processing helix chain 'R' and resid 145 through 152 Processing helix chain 'R' and resid 158 through 173 Processing helix chain 'R' and resid 180 through 186 removed outlier: 3.762A pdb=" N GLU R 186 " --> pdb=" O VAL R 182 " (cutoff:3.500A) Processing helix chain 'S' and resid 3 through 41 removed outlier: 3.607A pdb=" N GLN S 41 " --> pdb=" O GLU S 37 " (cutoff:3.500A) Processing helix chain 'S' and resid 44 through 106 removed outlier: 3.696A pdb=" N ALA S 48 " --> pdb=" O ASN S 44 " (cutoff:3.500A) Processing helix chain 'S' and resid 107 through 140 Processing helix chain 'S' and resid 145 through 161 removed outlier: 4.085A pdb=" N VAL S 149 " --> pdb=" O PRO S 145 " (cutoff:3.500A) Processing helix chain 'S' and resid 187 through 198 Processing helix chain 'T' and resid 7 through 45 removed outlier: 3.781A pdb=" N LEU T 11 " --> pdb=" O LYS T 7 " (cutoff:3.500A) removed outlier: 3.995A pdb=" N LYS T 38 " --> pdb=" O GLN T 34 " (cutoff:3.500A) removed outlier: 3.979A pdb=" N GLU T 39 " --> pdb=" O LYS T 35 " (cutoff:3.500A) Processing helix chain 'T' and resid 49 through 82 Processing helix chain 'T' and resid 82 through 87 Processing helix chain 'T' and resid 93 through 111 removed outlier: 4.405A pdb=" N GLU T 98 " --> pdb=" O SER T 94 " (cutoff:3.500A) removed outlier: 4.542A pdb=" N SER T 99 " --> pdb=" O GLY T 95 " (cutoff:3.500A) Proline residue: T 108 - end of helix Processing helix chain 'T' and resid 115 through 128 removed outlier: 3.556A pdb=" N ILE T 119 " --> pdb=" O ALA T 115 " (cutoff:3.500A) Processing helix chain 'T' and resid 135 through 141 removed outlier: 3.602A pdb=" N ASN T 139 " --> pdb=" O LEU T 135 " (cutoff:3.500A) Processing helix chain 'T' and resid 145 through 152 Processing helix chain 'T' and resid 158 through 173 Processing helix chain 'T' and resid 180 through 186 removed outlier: 3.762A pdb=" N GLU T 186 " --> pdb=" O VAL T 182 " (cutoff:3.500A) Processing helix chain 'V' and resid 3 through 41 removed outlier: 3.607A pdb=" N GLN V 41 " --> pdb=" O GLU V 37 " (cutoff:3.500A) Processing helix chain 'V' and resid 44 through 106 removed outlier: 3.696A pdb=" N ALA V 48 " --> pdb=" O ASN V 44 " (cutoff:3.500A) Processing helix chain 'V' and resid 107 through 140 Processing helix chain 'V' and resid 145 through 161 removed outlier: 4.085A pdb=" N VAL V 149 " --> pdb=" O PRO V 145 " (cutoff:3.500A) Processing helix chain 'V' and resid 187 through 198 Processing helix chain 'W' and resid 7 through 45 removed outlier: 3.781A pdb=" N LEU W 11 " --> pdb=" O LYS W 7 " (cutoff:3.500A) removed outlier: 3.995A pdb=" N LYS W 38 " --> pdb=" O GLN W 34 " (cutoff:3.500A) removed outlier: 3.979A pdb=" N GLU W 39 " --> pdb=" O LYS W 35 " (cutoff:3.500A) Processing helix chain 'W' and resid 49 through 82 Processing helix chain 'W' and resid 82 through 87 Processing helix chain 'W' and resid 93 through 111 removed outlier: 4.405A pdb=" N GLU W 98 " --> pdb=" O SER W 94 " (cutoff:3.500A) removed outlier: 4.542A pdb=" N SER W 99 " --> pdb=" O GLY W 95 " (cutoff:3.500A) Proline residue: W 108 - end of helix Processing helix chain 'W' and resid 115 through 128 removed outlier: 3.556A pdb=" N ILE W 119 " --> pdb=" O ALA W 115 " (cutoff:3.500A) Processing helix chain 'W' and resid 135 through 141 removed outlier: 3.602A pdb=" N ASN W 139 " --> pdb=" O LEU W 135 " (cutoff:3.500A) Processing helix chain 'W' and resid 145 through 152 Processing helix chain 'W' and resid 158 through 173 Processing helix chain 'W' and resid 180 through 186 removed outlier: 3.762A pdb=" N GLU W 186 " --> pdb=" O VAL W 182 " (cutoff:3.500A) Processing helix chain 'X' and resid 3 through 41 removed outlier: 3.607A pdb=" N GLN X 41 " --> pdb=" O GLU X 37 " (cutoff:3.500A) Processing helix chain 'X' and resid 44 through 106 removed outlier: 3.696A pdb=" N ALA X 48 " --> pdb=" O ASN X 44 " (cutoff:3.500A) Processing helix chain 'X' and resid 107 through 140 Processing helix chain 'X' and resid 145 through 161 removed outlier: 4.084A pdb=" N VAL X 149 " --> pdb=" O PRO X 145 " (cutoff:3.500A) Processing helix chain 'X' and resid 187 through 198 Processing helix chain 'Y' and resid 7 through 45 removed outlier: 3.780A pdb=" N LEU Y 11 " --> pdb=" O LYS Y 7 " (cutoff:3.500A) removed outlier: 3.994A pdb=" N LYS Y 38 " --> pdb=" O GLN Y 34 " (cutoff:3.500A) removed outlier: 3.979A pdb=" N GLU Y 39 " --> pdb=" O LYS Y 35 " (cutoff:3.500A) Processing helix chain 'Y' and resid 49 through 82 Processing helix chain 'Y' and resid 82 through 87 Processing helix chain 'Y' and resid 93 through 111 removed outlier: 4.405A pdb=" N GLU Y 98 " --> pdb=" O SER Y 94 " (cutoff:3.500A) removed outlier: 4.542A pdb=" N SER Y 99 " --> pdb=" O GLY Y 95 " (cutoff:3.500A) Proline residue: Y 108 - end of helix Processing helix chain 'Y' and resid 115 through 128 removed outlier: 3.555A pdb=" N ILE Y 119 " --> pdb=" O ALA Y 115 " (cutoff:3.500A) Processing helix chain 'Y' and resid 135 through 141 removed outlier: 3.601A pdb=" N ASN Y 139 " --> pdb=" O LEU Y 135 " (cutoff:3.500A) Processing helix chain 'Y' and resid 145 through 152 Processing helix chain 'Y' and resid 158 through 173 Processing helix chain 'Y' and resid 180 through 186 removed outlier: 3.762A pdb=" N GLU Y 186 " --> pdb=" O VAL Y 182 " (cutoff:3.500A) Processing helix chain 'Z' and resid 3 through 41 removed outlier: 3.607A pdb=" N GLN Z 41 " --> pdb=" O GLU Z 37 " (cutoff:3.500A) Processing helix chain 'Z' and resid 44 through 106 removed outlier: 3.696A pdb=" N ALA Z 48 " --> pdb=" O ASN Z 44 " (cutoff:3.500A) Processing helix chain 'Z' and resid 107 through 140 Processing helix chain 'Z' and resid 145 through 161 removed outlier: 4.085A pdb=" N VAL Z 149 " --> pdb=" O PRO Z 145 " (cutoff:3.500A) Processing helix chain 'Z' and resid 187 through 198 Processing helix chain 'AA' and resid 7 through 45 removed outlier: 3.780A pdb=" N LEUAA 11 " --> pdb=" O LYSAA 7 " (cutoff:3.500A) removed outlier: 3.995A pdb=" N LYSAA 38 " --> pdb=" O GLNAA 34 " (cutoff:3.500A) removed outlier: 3.979A pdb=" N GLUAA 39 " --> pdb=" O LYSAA 35 " (cutoff:3.500A) Processing helix chain 'AA' and resid 49 through 82 Processing helix chain 'AA' and resid 82 through 87 Processing helix chain 'AA' and resid 93 through 111 removed outlier: 4.406A pdb=" N GLUAA 98 " --> pdb=" O SERAA 94 " (cutoff:3.500A) removed outlier: 4.542A pdb=" N SERAA 99 " --> pdb=" O GLYAA 95 " (cutoff:3.500A) Proline residue: AA 108 - end of helix Processing helix chain 'AA' and resid 115 through 128 removed outlier: 3.555A pdb=" N ILEAA 119 " --> pdb=" O ALAAA 115 " (cutoff:3.500A) Processing helix chain 'AA' and resid 135 through 141 removed outlier: 3.601A pdb=" N ASNAA 139 " --> pdb=" O LEUAA 135 " (cutoff:3.500A) Processing helix chain 'AA' and resid 145 through 152 Processing helix chain 'AA' and resid 158 through 173 Processing helix chain 'AA' and resid 180 through 186 removed outlier: 3.762A pdb=" N GLUAA 186 " --> pdb=" O VALAA 182 " (cutoff:3.500A) Processing helix chain 'BA' and resid 3 through 41 removed outlier: 3.607A pdb=" N GLNBA 41 " --> pdb=" O GLUBA 37 " (cutoff:3.500A) Processing helix chain 'BA' and resid 44 through 106 removed outlier: 3.696A pdb=" N ALABA 48 " --> pdb=" O ASNBA 44 " (cutoff:3.500A) Processing helix chain 'BA' and resid 107 through 140 Processing helix chain 'BA' and resid 145 through 161 removed outlier: 4.085A pdb=" N VALBA 149 " --> pdb=" O PROBA 145 " (cutoff:3.500A) Processing helix chain 'BA' and resid 187 through 198 Processing helix chain 'CA' and resid 7 through 45 removed outlier: 3.781A pdb=" N LEUCA 11 " --> pdb=" O LYSCA 7 " (cutoff:3.500A) removed outlier: 3.996A pdb=" N LYSCA 38 " --> pdb=" O GLNCA 34 " (cutoff:3.500A) removed outlier: 3.979A pdb=" N GLUCA 39 " --> pdb=" O LYSCA 35 " (cutoff:3.500A) Processing helix chain 'CA' and resid 49 through 82 Processing helix chain 'CA' and resid 82 through 87 Processing helix chain 'CA' and resid 93 through 111 removed outlier: 4.406A pdb=" N GLUCA 98 " --> pdb=" O SERCA 94 " (cutoff:3.500A) removed outlier: 4.542A pdb=" N SERCA 99 " --> pdb=" O GLYCA 95 " (cutoff:3.500A) Proline residue: CA 108 - end of helix Processing helix chain 'CA' and resid 115 through 128 removed outlier: 3.555A pdb=" N ILECA 119 " --> pdb=" O ALACA 115 " (cutoff:3.500A) Processing helix chain 'CA' and resid 135 through 141 removed outlier: 3.603A pdb=" N ASNCA 139 " --> pdb=" O LEUCA 135 " (cutoff:3.500A) Processing helix chain 'CA' and resid 145 through 152 Processing helix chain 'CA' and resid 158 through 173 Processing helix chain 'CA' and resid 180 through 186 removed outlier: 3.761A pdb=" N GLUCA 186 " --> pdb=" O VALCA 182 " (cutoff:3.500A) Processing helix chain 'DA' and resid 3 through 41 removed outlier: 3.607A pdb=" N GLNDA 41 " --> pdb=" O GLUDA 37 " (cutoff:3.500A) Processing helix chain 'DA' and resid 44 through 106 removed outlier: 3.696A pdb=" N ALADA 48 " --> pdb=" O ASNDA 44 " (cutoff:3.500A) Processing helix chain 'DA' and resid 107 through 140 Processing helix chain 'DA' and resid 145 through 161 removed outlier: 4.085A pdb=" N VALDA 149 " --> pdb=" O PRODA 145 " (cutoff:3.500A) Processing helix chain 'DA' and resid 187 through 198 Processing helix chain 'EA' and resid 7 through 45 removed outlier: 3.781A pdb=" N LEUEA 11 " --> pdb=" O LYSEA 7 " (cutoff:3.500A) removed outlier: 3.996A pdb=" N LYSEA 38 " --> pdb=" O GLNEA 34 " (cutoff:3.500A) removed outlier: 3.980A pdb=" N GLUEA 39 " --> pdb=" O LYSEA 35 " (cutoff:3.500A) Processing helix chain 'EA' and resid 49 through 82 Processing helix chain 'EA' and resid 82 through 87 Processing helix chain 'EA' and resid 93 through 111 removed outlier: 4.405A pdb=" N GLUEA 98 " --> pdb=" O SEREA 94 " (cutoff:3.500A) removed outlier: 4.541A pdb=" N SEREA 99 " --> pdb=" O GLYEA 95 " (cutoff:3.500A) Proline residue: EA 108 - end of helix Processing helix chain 'EA' and resid 115 through 128 removed outlier: 3.556A pdb=" N ILEEA 119 " --> pdb=" O ALAEA 115 " (cutoff:3.500A) Processing helix chain 'EA' and resid 135 through 141 removed outlier: 3.601A pdb=" N ASNEA 139 " --> pdb=" O LEUEA 135 " (cutoff:3.500A) Processing helix chain 'EA' and resid 145 through 152 Processing helix chain 'EA' and resid 158 through 173 Processing helix chain 'EA' and resid 180 through 186 removed outlier: 3.763A pdb=" N GLUEA 186 " --> pdb=" O VALEA 182 " (cutoff:3.500A) Processing helix chain 'FA' and resid 3 through 41 removed outlier: 3.607A pdb=" N GLNFA 41 " --> pdb=" O GLUFA 37 " (cutoff:3.500A) Processing helix chain 'FA' and resid 44 through 106 removed outlier: 3.695A pdb=" N ALAFA 48 " --> pdb=" O ASNFA 44 " (cutoff:3.500A) Processing helix chain 'FA' and resid 107 through 140 Processing helix chain 'FA' and resid 145 through 161 removed outlier: 4.085A pdb=" N VALFA 149 " --> pdb=" O PROFA 145 " (cutoff:3.500A) Processing helix chain 'FA' and resid 187 through 198 Processing helix chain 'GA' and resid 7 through 45 removed outlier: 3.781A pdb=" N LEUGA 11 " --> pdb=" O LYSGA 7 " (cutoff:3.500A) removed outlier: 3.995A pdb=" N LYSGA 38 " --> pdb=" O GLNGA 34 " (cutoff:3.500A) removed outlier: 3.979A pdb=" N GLUGA 39 " --> pdb=" O LYSGA 35 " (cutoff:3.500A) Processing helix chain 'GA' and resid 49 through 82 Processing helix chain 'GA' and resid 82 through 87 Processing helix chain 'GA' and resid 93 through 111 removed outlier: 4.405A pdb=" N GLUGA 98 " --> pdb=" O SERGA 94 " (cutoff:3.500A) removed outlier: 4.542A pdb=" N SERGA 99 " --> pdb=" O GLYGA 95 " (cutoff:3.500A) Proline residue: GA 108 - end of helix Processing helix chain 'GA' and resid 115 through 128 removed outlier: 3.556A pdb=" N ILEGA 119 " --> pdb=" O ALAGA 115 " (cutoff:3.500A) Processing helix chain 'GA' and resid 135 through 141 removed outlier: 3.602A pdb=" N ASNGA 139 " --> pdb=" O LEUGA 135 " (cutoff:3.500A) Processing helix chain 'GA' and resid 145 through 152 Processing helix chain 'GA' and resid 158 through 173 Processing helix chain 'GA' and resid 180 through 186 removed outlier: 3.763A pdb=" N GLUGA 186 " --> pdb=" O VALGA 182 " (cutoff:3.500A) Processing helix chain 'HA' and resid 3 through 41 removed outlier: 3.607A pdb=" N GLNHA 41 " --> pdb=" O GLUHA 37 " (cutoff:3.500A) Processing helix chain 'HA' and resid 44 through 106 removed outlier: 3.696A pdb=" N ALAHA 48 " --> pdb=" O ASNHA 44 " (cutoff:3.500A) Processing helix chain 'HA' and resid 107 through 140 Processing helix chain 'HA' and resid 145 through 161 removed outlier: 4.085A pdb=" N VALHA 149 " --> pdb=" O PROHA 145 " (cutoff:3.500A) Processing helix chain 'HA' and resid 187 through 198 Processing helix chain 'IA' and resid 7 through 45 removed outlier: 3.781A pdb=" N LEUIA 11 " --> pdb=" O LYSIA 7 " (cutoff:3.500A) removed outlier: 3.996A pdb=" N LYSIA 38 " --> pdb=" O GLNIA 34 " (cutoff:3.500A) removed outlier: 3.979A pdb=" N GLUIA 39 " --> pdb=" O LYSIA 35 " (cutoff:3.500A) Processing helix chain 'IA' and resid 49 through 82 Processing helix chain 'IA' and resid 82 through 87 Processing helix chain 'IA' and resid 93 through 111 removed outlier: 4.405A pdb=" N GLUIA 98 " --> pdb=" O SERIA 94 " (cutoff:3.500A) removed outlier: 4.542A pdb=" N SERIA 99 " --> pdb=" O GLYIA 95 " (cutoff:3.500A) Proline residue: IA 108 - end of helix Processing helix chain 'IA' and resid 115 through 128 removed outlier: 3.556A pdb=" N ILEIA 119 " --> pdb=" O ALAIA 115 " (cutoff:3.500A) Processing helix chain 'IA' and resid 135 through 141 removed outlier: 3.602A pdb=" N ASNIA 139 " --> pdb=" O LEUIA 135 " (cutoff:3.500A) Processing helix chain 'IA' and resid 145 through 152 Processing helix chain 'IA' and resid 158 through 173 Processing helix chain 'IA' and resid 180 through 186 removed outlier: 3.762A pdb=" N GLUIA 186 " --> pdb=" O VALIA 182 " (cutoff:3.500A) Processing helix chain 'JA' and resid 3 through 41 removed outlier: 3.607A pdb=" N GLNJA 41 " --> pdb=" O GLUJA 37 " (cutoff:3.500A) Processing helix chain 'JA' and resid 44 through 106 removed outlier: 3.696A pdb=" N ALAJA 48 " --> pdb=" O ASNJA 44 " (cutoff:3.500A) Processing helix chain 'JA' and resid 107 through 140 Processing helix chain 'JA' and resid 145 through 161 removed outlier: 4.085A pdb=" N VALJA 149 " --> pdb=" O PROJA 145 " (cutoff:3.500A) Processing helix chain 'JA' and resid 187 through 198 Processing helix chain 'KA' and resid 7 through 45 removed outlier: 3.781A pdb=" N LEUKA 11 " --> pdb=" O LYSKA 7 " (cutoff:3.500A) removed outlier: 3.995A pdb=" N LYSKA 38 " --> pdb=" O GLNKA 34 " (cutoff:3.500A) removed outlier: 3.979A pdb=" N GLUKA 39 " --> pdb=" O LYSKA 35 " (cutoff:3.500A) Processing helix chain 'KA' and resid 49 through 82 Processing helix chain 'KA' and resid 82 through 87 Processing helix chain 'KA' and resid 93 through 111 removed outlier: 4.406A pdb=" N GLUKA 98 " --> pdb=" O SERKA 94 " (cutoff:3.500A) removed outlier: 4.541A pdb=" N SERKA 99 " --> pdb=" O GLYKA 95 " (cutoff:3.500A) Proline residue: KA 108 - end of helix Processing helix chain 'KA' and resid 115 through 128 removed outlier: 3.556A pdb=" N ILEKA 119 " --> pdb=" O ALAKA 115 " (cutoff:3.500A) Processing helix chain 'KA' and resid 135 through 141 removed outlier: 3.601A pdb=" N ASNKA 139 " --> pdb=" O LEUKA 135 " (cutoff:3.500A) Processing helix chain 'KA' and resid 145 through 152 Processing helix chain 'KA' and resid 158 through 173 Processing helix chain 'KA' and resid 180 through 186 removed outlier: 3.762A pdb=" N GLUKA 186 " --> pdb=" O VALKA 182 " (cutoff:3.500A) Processing helix chain 'LA' and resid 3 through 41 removed outlier: 3.606A pdb=" N GLNLA 41 " --> pdb=" O GLULA 37 " (cutoff:3.500A) Processing helix chain 'LA' and resid 44 through 106 removed outlier: 3.696A pdb=" N ALALA 48 " --> pdb=" O ASNLA 44 " (cutoff:3.500A) Processing helix chain 'LA' and resid 107 through 140 Processing helix chain 'LA' and resid 145 through 161 removed outlier: 4.085A pdb=" N VALLA 149 " --> pdb=" O PROLA 145 " (cutoff:3.500A) Processing helix chain 'LA' and resid 187 through 198 Processing helix chain 'MA' and resid 7 through 45 removed outlier: 3.781A pdb=" N LEUMA 11 " --> pdb=" O LYSMA 7 " (cutoff:3.500A) removed outlier: 3.995A pdb=" N LYSMA 38 " --> pdb=" O GLNMA 34 " (cutoff:3.500A) removed outlier: 3.979A pdb=" N GLUMA 39 " --> pdb=" O LYSMA 35 " (cutoff:3.500A) Processing helix chain 'MA' and resid 49 through 82 Processing helix chain 'MA' and resid 82 through 87 Processing helix chain 'MA' and resid 93 through 111 removed outlier: 4.405A pdb=" N GLUMA 98 " --> pdb=" O SERMA 94 " (cutoff:3.500A) removed outlier: 4.542A pdb=" N SERMA 99 " --> pdb=" O GLYMA 95 " (cutoff:3.500A) Proline residue: MA 108 - end of helix Processing helix chain 'MA' and resid 115 through 128 removed outlier: 3.556A pdb=" N ILEMA 119 " --> pdb=" O ALAMA 115 " (cutoff:3.500A) Processing helix chain 'MA' and resid 135 through 141 removed outlier: 3.601A pdb=" N ASNMA 139 " --> pdb=" O LEUMA 135 " (cutoff:3.500A) Processing helix chain 'MA' and resid 145 through 152 Processing helix chain 'MA' and resid 158 through 173 Processing helix chain 'MA' and resid 180 through 186 removed outlier: 3.762A pdb=" N GLUMA 186 " --> pdb=" O VALMA 182 " (cutoff:3.500A) Processing helix chain 'NA' and resid 3 through 41 removed outlier: 3.606A pdb=" N GLNNA 41 " --> pdb=" O GLUNA 37 " (cutoff:3.500A) Processing helix chain 'NA' and resid 44 through 106 removed outlier: 3.696A pdb=" N ALANA 48 " --> pdb=" O ASNNA 44 " (cutoff:3.500A) Processing helix chain 'NA' and resid 107 through 140 Processing helix chain 'NA' and resid 145 through 161 removed outlier: 4.085A pdb=" N VALNA 149 " --> pdb=" O PRONA 145 " (cutoff:3.500A) Processing helix chain 'NA' and resid 187 through 198 Processing helix chain 'OA' and resid 7 through 45 removed outlier: 3.780A pdb=" N LEUOA 11 " --> pdb=" O LYSOA 7 " (cutoff:3.500A) removed outlier: 3.996A pdb=" N LYSOA 38 " --> pdb=" O GLNOA 34 " (cutoff:3.500A) removed outlier: 3.979A pdb=" N GLUOA 39 " --> pdb=" O LYSOA 35 " (cutoff:3.500A) Processing helix chain 'OA' and resid 49 through 82 Processing helix chain 'OA' and resid 82 through 87 Processing helix chain 'OA' and resid 93 through 111 removed outlier: 4.405A pdb=" N GLUOA 98 " --> pdb=" O SEROA 94 " (cutoff:3.500A) removed outlier: 4.542A pdb=" N SEROA 99 " --> pdb=" O GLYOA 95 " (cutoff:3.500A) Proline residue: OA 108 - end of helix Processing helix chain 'OA' and resid 115 through 128 removed outlier: 3.555A pdb=" N ILEOA 119 " --> pdb=" O ALAOA 115 " (cutoff:3.500A) Processing helix chain 'OA' and resid 135 through 141 removed outlier: 3.602A pdb=" N ASNOA 139 " --> pdb=" O LEUOA 135 " (cutoff:3.500A) Processing helix chain 'OA' and resid 145 through 152 Processing helix chain 'OA' and resid 158 through 173 Processing helix chain 'OA' and resid 180 through 186 removed outlier: 3.763A pdb=" N GLUOA 186 " --> pdb=" O VALOA 182 " (cutoff:3.500A) Processing helix chain 'PA' and resid 3 through 41 removed outlier: 3.606A pdb=" N GLNPA 41 " --> pdb=" O GLUPA 37 " (cutoff:3.500A) Processing helix chain 'PA' and resid 44 through 106 removed outlier: 3.696A pdb=" N ALAPA 48 " --> pdb=" O ASNPA 44 " (cutoff:3.500A) Processing helix chain 'PA' and resid 107 through 140 Processing helix chain 'PA' and resid 145 through 161 removed outlier: 4.086A pdb=" N VALPA 149 " --> pdb=" O PROPA 145 " (cutoff:3.500A) Processing helix chain 'PA' and resid 187 through 198 Processing helix chain 'QA' and resid 7 through 45 removed outlier: 3.780A pdb=" N LEUQA 11 " --> pdb=" O LYSQA 7 " (cutoff:3.500A) removed outlier: 3.995A pdb=" N LYSQA 38 " --> pdb=" O GLNQA 34 " (cutoff:3.500A) removed outlier: 3.978A pdb=" N GLUQA 39 " --> pdb=" O LYSQA 35 " (cutoff:3.500A) Processing helix chain 'QA' and resid 49 through 82 Processing helix chain 'QA' and resid 82 through 87 Processing helix chain 'QA' and resid 93 through 111 removed outlier: 4.405A pdb=" N GLUQA 98 " --> pdb=" O SERQA 94 " (cutoff:3.500A) removed outlier: 4.543A pdb=" N SERQA 99 " --> pdb=" O GLYQA 95 " (cutoff:3.500A) Proline residue: QA 108 - end of helix Processing helix chain 'QA' and resid 115 through 128 removed outlier: 3.555A pdb=" N ILEQA 119 " --> pdb=" O ALAQA 115 " (cutoff:3.500A) Processing helix chain 'QA' and resid 135 through 141 removed outlier: 3.602A pdb=" N ASNQA 139 " --> pdb=" O LEUQA 135 " (cutoff:3.500A) Processing helix chain 'QA' and resid 145 through 152 Processing helix chain 'QA' and resid 158 through 173 Processing helix chain 'QA' and resid 180 through 186 removed outlier: 3.762A pdb=" N GLUQA 186 " --> pdb=" O VALQA 182 " (cutoff:3.500A) Processing helix chain 'RA' and resid 3 through 41 removed outlier: 3.607A pdb=" N GLNRA 41 " --> pdb=" O GLURA 37 " (cutoff:3.500A) Processing helix chain 'RA' and resid 44 through 106 removed outlier: 3.697A pdb=" N ALARA 48 " --> pdb=" O ASNRA 44 " (cutoff:3.500A) Processing helix chain 'RA' and resid 107 through 140 Processing helix chain 'RA' and resid 145 through 161 removed outlier: 4.085A pdb=" N VALRA 149 " --> pdb=" O PRORA 145 " (cutoff:3.500A) Processing helix chain 'RA' and resid 187 through 198 Processing helix chain 'SA' and resid 7 through 45 removed outlier: 3.781A pdb=" N LEUSA 11 " --> pdb=" O LYSSA 7 " (cutoff:3.500A) removed outlier: 3.995A pdb=" N LYSSA 38 " --> pdb=" O GLNSA 34 " (cutoff:3.500A) removed outlier: 3.980A pdb=" N GLUSA 39 " --> pdb=" O LYSSA 35 " (cutoff:3.500A) Processing helix chain 'SA' and resid 49 through 82 Processing helix chain 'SA' and resid 82 through 87 Processing helix chain 'SA' and resid 93 through 111 removed outlier: 4.406A pdb=" N GLUSA 98 " --> pdb=" O SERSA 94 " (cutoff:3.500A) removed outlier: 4.542A pdb=" N SERSA 99 " --> pdb=" O GLYSA 95 " (cutoff:3.500A) Proline residue: SA 108 - end of helix Processing helix chain 'SA' and resid 115 through 128 removed outlier: 3.556A pdb=" N ILESA 119 " --> pdb=" O ALASA 115 " (cutoff:3.500A) Processing helix chain 'SA' and resid 135 through 141 removed outlier: 3.602A pdb=" N ASNSA 139 " --> pdb=" O LEUSA 135 " (cutoff:3.500A) Processing helix chain 'SA' and resid 145 through 152 Processing helix chain 'SA' and resid 158 through 173 Processing helix chain 'SA' and resid 180 through 186 removed outlier: 3.762A pdb=" N GLUSA 186 " --> pdb=" O VALSA 182 " (cutoff:3.500A) Processing helix chain 'TA' and resid 3 through 41 removed outlier: 3.606A pdb=" N GLNTA 41 " --> pdb=" O GLUTA 37 " (cutoff:3.500A) Processing helix chain 'TA' and resid 44 through 106 removed outlier: 3.696A pdb=" N ALATA 48 " --> pdb=" O ASNTA 44 " (cutoff:3.500A) Processing helix chain 'TA' and resid 107 through 140 Processing helix chain 'TA' and resid 145 through 161 removed outlier: 4.085A pdb=" N VALTA 149 " --> pdb=" O PROTA 145 " (cutoff:3.500A) Processing helix chain 'TA' and resid 187 through 198 Processing helix chain 'UA' and resid 7 through 45 removed outlier: 3.781A pdb=" N LEUUA 11 " --> pdb=" O LYSUA 7 " (cutoff:3.500A) removed outlier: 3.995A pdb=" N LYSUA 38 " --> pdb=" O GLNUA 34 " (cutoff:3.500A) removed outlier: 3.979A pdb=" N GLUUA 39 " --> pdb=" O LYSUA 35 " (cutoff:3.500A) Processing helix chain 'UA' and resid 49 through 82 Processing helix chain 'UA' and resid 82 through 87 Processing helix chain 'UA' and resid 93 through 111 removed outlier: 4.405A pdb=" N GLUUA 98 " --> pdb=" O SERUA 94 " (cutoff:3.500A) removed outlier: 4.542A pdb=" N SERUA 99 " --> pdb=" O GLYUA 95 " (cutoff:3.500A) Proline residue: UA 108 - end of helix Processing helix chain 'UA' and resid 115 through 128 removed outlier: 3.556A pdb=" N ILEUA 119 " --> pdb=" O ALAUA 115 " (cutoff:3.500A) Processing helix chain 'UA' and resid 135 through 141 removed outlier: 3.602A pdb=" N ASNUA 139 " --> pdb=" O LEUUA 135 " (cutoff:3.500A) Processing helix chain 'UA' and resid 145 through 152 Processing helix chain 'UA' and resid 158 through 173 Processing helix chain 'UA' and resid 180 through 186 removed outlier: 3.762A pdb=" N GLUUA 186 " --> pdb=" O VALUA 182 " (cutoff:3.500A) Processing helix chain 'VA' and resid 3 through 41 removed outlier: 3.607A pdb=" N GLNVA 41 " --> pdb=" O GLUVA 37 " (cutoff:3.500A) Processing helix chain 'VA' and resid 44 through 106 removed outlier: 3.696A pdb=" N ALAVA 48 " --> pdb=" O ASNVA 44 " (cutoff:3.500A) Processing helix chain 'VA' and resid 107 through 140 Processing helix chain 'VA' and resid 145 through 161 removed outlier: 4.085A pdb=" N VALVA 149 " --> pdb=" O PROVA 145 " (cutoff:3.500A) Processing helix chain 'VA' and resid 187 through 198 Processing helix chain 'WA' and resid 7 through 45 removed outlier: 3.780A pdb=" N LEUWA 11 " --> pdb=" O LYSWA 7 " (cutoff:3.500A) removed outlier: 3.995A pdb=" N LYSWA 38 " --> pdb=" O GLNWA 34 " (cutoff:3.500A) removed outlier: 3.978A pdb=" N GLUWA 39 " --> pdb=" O LYSWA 35 " (cutoff:3.500A) Processing helix chain 'WA' and resid 49 through 82 Processing helix chain 'WA' and resid 82 through 87 Processing helix chain 'WA' and resid 93 through 111 removed outlier: 4.405A pdb=" N GLUWA 98 " --> pdb=" O SERWA 94 " (cutoff:3.500A) removed outlier: 4.542A pdb=" N SERWA 99 " --> pdb=" O GLYWA 95 " (cutoff:3.500A) Proline residue: WA 108 - end of helix Processing helix chain 'WA' and resid 115 through 128 removed outlier: 3.555A pdb=" N ILEWA 119 " --> pdb=" O ALAWA 115 " (cutoff:3.500A) Processing helix chain 'WA' and resid 135 through 141 removed outlier: 3.602A pdb=" N ASNWA 139 " --> pdb=" O LEUWA 135 " (cutoff:3.500A) Processing helix chain 'WA' and resid 145 through 152 Processing helix chain 'WA' and resid 158 through 173 Processing helix chain 'WA' and resid 180 through 186 removed outlier: 3.762A pdb=" N GLUWA 186 " --> pdb=" O VALWA 182 " (cutoff:3.500A) Processing helix chain 'XA' and resid 3 through 41 removed outlier: 3.607A pdb=" N GLNXA 41 " --> pdb=" O GLUXA 37 " (cutoff:3.500A) Processing helix chain 'XA' and resid 44 through 106 removed outlier: 3.696A pdb=" N ALAXA 48 " --> pdb=" O ASNXA 44 " (cutoff:3.500A) Processing helix chain 'XA' and resid 107 through 140 Processing helix chain 'XA' and resid 145 through 161 removed outlier: 4.085A pdb=" N VALXA 149 " --> pdb=" O PROXA 145 " (cutoff:3.500A) Processing helix chain 'XA' and resid 187 through 198 Processing helix chain 'YA' and resid 7 through 45 removed outlier: 3.780A pdb=" N LEUYA 11 " --> pdb=" O LYSYA 7 " (cutoff:3.500A) removed outlier: 3.996A pdb=" N LYSYA 38 " --> pdb=" O GLNYA 34 " (cutoff:3.500A) removed outlier: 3.979A pdb=" N GLUYA 39 " --> pdb=" O LYSYA 35 " (cutoff:3.500A) Processing helix chain 'YA' and resid 49 through 82 Processing helix chain 'YA' and resid 82 through 87 Processing helix chain 'YA' and resid 93 through 111 removed outlier: 4.405A pdb=" N GLUYA 98 " --> pdb=" O SERYA 94 " (cutoff:3.500A) removed outlier: 4.542A pdb=" N SERYA 99 " --> pdb=" O GLYYA 95 " (cutoff:3.500A) Proline residue: YA 108 - end of helix Processing helix chain 'YA' and resid 115 through 128 removed outlier: 3.555A pdb=" N ILEYA 119 " --> pdb=" O ALAYA 115 " (cutoff:3.500A) Processing helix chain 'YA' and resid 135 through 141 removed outlier: 3.602A pdb=" N ASNYA 139 " --> pdb=" O LEUYA 135 " (cutoff:3.500A) Processing helix chain 'YA' and resid 145 through 152 Processing helix chain 'YA' and resid 158 through 173 Processing helix chain 'YA' and resid 180 through 186 removed outlier: 3.762A pdb=" N GLUYA 186 " --> pdb=" O VALYA 182 " (cutoff:3.500A) Processing helix chain 'ZA' and resid 3 through 41 removed outlier: 3.607A pdb=" N GLNZA 41 " --> pdb=" O GLUZA 37 " (cutoff:3.500A) Processing helix chain 'ZA' and resid 44 through 106 removed outlier: 3.696A pdb=" N ALAZA 48 " --> pdb=" O ASNZA 44 " (cutoff:3.500A) Processing helix chain 'ZA' and resid 107 through 140 Processing helix chain 'ZA' and resid 145 through 161 removed outlier: 4.085A pdb=" N VALZA 149 " --> pdb=" O PROZA 145 " (cutoff:3.500A) Processing helix chain 'ZA' and resid 187 through 198 Processing helix chain 'AB' and resid 7 through 45 removed outlier: 3.781A pdb=" N LEUAB 11 " --> pdb=" O LYSAB 7 " (cutoff:3.500A) removed outlier: 3.996A pdb=" N LYSAB 38 " --> pdb=" O GLNAB 34 " (cutoff:3.500A) removed outlier: 3.979A pdb=" N GLUAB 39 " --> pdb=" O LYSAB 35 " (cutoff:3.500A) Processing helix chain 'AB' and resid 49 through 82 Processing helix chain 'AB' and resid 82 through 87 Processing helix chain 'AB' and resid 93 through 111 removed outlier: 4.406A pdb=" N GLUAB 98 " --> pdb=" O SERAB 94 " (cutoff:3.500A) removed outlier: 4.542A pdb=" N SERAB 99 " --> pdb=" O GLYAB 95 " (cutoff:3.500A) Proline residue: AB 108 - end of helix Processing helix chain 'AB' and resid 115 through 128 removed outlier: 3.555A pdb=" N ILEAB 119 " --> pdb=" O ALAAB 115 " (cutoff:3.500A) Processing helix chain 'AB' and resid 135 through 141 removed outlier: 3.601A pdb=" N ASNAB 139 " --> pdb=" O LEUAB 135 " (cutoff:3.500A) Processing helix chain 'AB' and resid 145 through 152 Processing helix chain 'AB' and resid 158 through 173 Processing helix chain 'AB' and resid 180 through 186 removed outlier: 3.762A pdb=" N GLUAB 186 " --> pdb=" O VALAB 182 " (cutoff:3.500A) Processing helix chain 'BB' and resid 3 through 41 removed outlier: 3.606A pdb=" N GLNBB 41 " --> pdb=" O GLUBB 37 " (cutoff:3.500A) Processing helix chain 'BB' and resid 44 through 106 removed outlier: 3.696A pdb=" N ALABB 48 " --> pdb=" O ASNBB 44 " (cutoff:3.500A) Processing helix chain 'BB' and resid 107 through 140 Processing helix chain 'BB' and resid 145 through 161 removed outlier: 4.085A pdb=" N VALBB 149 " --> pdb=" O PROBB 145 " (cutoff:3.500A) Processing helix chain 'BB' and resid 187 through 198 Processing helix chain 'CB' and resid 7 through 45 removed outlier: 3.781A pdb=" N LEUCB 11 " --> pdb=" O LYSCB 7 " (cutoff:3.500A) removed outlier: 3.995A pdb=" N LYSCB 38 " --> pdb=" O GLNCB 34 " (cutoff:3.500A) removed outlier: 3.978A pdb=" N GLUCB 39 " --> pdb=" O LYSCB 35 " (cutoff:3.500A) Processing helix chain 'CB' and resid 49 through 82 Processing helix chain 'CB' and resid 82 through 87 Processing helix chain 'CB' and resid 93 through 111 removed outlier: 4.405A pdb=" N GLUCB 98 " --> pdb=" O SERCB 94 " (cutoff:3.500A) removed outlier: 4.542A pdb=" N SERCB 99 " --> pdb=" O GLYCB 95 " (cutoff:3.500A) Proline residue: CB 108 - end of helix Processing helix chain 'CB' and resid 115 through 128 removed outlier: 3.555A pdb=" N ILECB 119 " --> pdb=" O ALACB 115 " (cutoff:3.500A) Processing helix chain 'CB' and resid 135 through 141 removed outlier: 3.601A pdb=" N ASNCB 139 " --> pdb=" O LEUCB 135 " (cutoff:3.500A) Processing helix chain 'CB' and resid 145 through 152 Processing helix chain 'CB' and resid 158 through 173 Processing helix chain 'CB' and resid 180 through 186 removed outlier: 3.762A pdb=" N GLUCB 186 " --> pdb=" O VALCB 182 " (cutoff:3.500A) Processing helix chain 'DB' and resid 3 through 41 removed outlier: 3.607A pdb=" N GLNDB 41 " --> pdb=" O GLUDB 37 " (cutoff:3.500A) Processing helix chain 'DB' and resid 44 through 106 removed outlier: 3.696A pdb=" N ALADB 48 " --> pdb=" O ASNDB 44 " (cutoff:3.500A) Processing helix chain 'DB' and resid 107 through 140 Processing helix chain 'DB' and resid 145 through 161 removed outlier: 4.085A pdb=" N VALDB 149 " --> pdb=" O PRODB 145 " (cutoff:3.500A) Processing helix chain 'DB' and resid 187 through 198 Processing helix chain 'EB' and resid 7 through 45 removed outlier: 3.781A pdb=" N LEUEB 11 " --> pdb=" O LYSEB 7 " (cutoff:3.500A) removed outlier: 3.995A pdb=" N LYSEB 38 " --> pdb=" O GLNEB 34 " (cutoff:3.500A) removed outlier: 3.979A pdb=" N GLUEB 39 " --> pdb=" O LYSEB 35 " (cutoff:3.500A) Processing helix chain 'EB' and resid 49 through 82 Processing helix chain 'EB' and resid 82 through 87 Processing helix chain 'EB' and resid 93 through 111 removed outlier: 4.405A pdb=" N GLUEB 98 " --> pdb=" O SEREB 94 " (cutoff:3.500A) removed outlier: 4.542A pdb=" N SEREB 99 " --> pdb=" O GLYEB 95 " (cutoff:3.500A) Proline residue: EB 108 - end of helix Processing helix chain 'EB' and resid 115 through 128 removed outlier: 3.555A pdb=" N ILEEB 119 " --> pdb=" O ALAEB 115 " (cutoff:3.500A) Processing helix chain 'EB' and resid 135 through 141 removed outlier: 3.602A pdb=" N ASNEB 139 " --> pdb=" O LEUEB 135 " (cutoff:3.500A) Processing helix chain 'EB' and resid 145 through 152 Processing helix chain 'EB' and resid 158 through 173 Processing helix chain 'EB' and resid 180 through 186 removed outlier: 3.762A pdb=" N GLUEB 186 " --> pdb=" O VALEB 182 " (cutoff:3.500A) Processing helix chain 'FB' and resid 3 through 41 removed outlier: 3.607A pdb=" N GLNFB 41 " --> pdb=" O GLUFB 37 " (cutoff:3.500A) Processing helix chain 'FB' and resid 44 through 106 removed outlier: 3.696A pdb=" N ALAFB 48 " --> pdb=" O ASNFB 44 " (cutoff:3.500A) Processing helix chain 'FB' and resid 107 through 140 Processing helix chain 'FB' and resid 145 through 161 removed outlier: 4.085A pdb=" N VALFB 149 " --> pdb=" O PROFB 145 " (cutoff:3.500A) Processing helix chain 'FB' and resid 187 through 198 Processing helix chain 'GB' and resid 7 through 45 removed outlier: 3.781A pdb=" N LEUGB 11 " --> pdb=" O LYSGB 7 " (cutoff:3.500A) removed outlier: 3.995A pdb=" N LYSGB 38 " --> pdb=" O GLNGB 34 " (cutoff:3.500A) removed outlier: 3.978A pdb=" N GLUGB 39 " --> pdb=" O LYSGB 35 " (cutoff:3.500A) Processing helix chain 'GB' and resid 49 through 82 Processing helix chain 'GB' and resid 82 through 87 Processing helix chain 'GB' and resid 93 through 111 removed outlier: 4.405A pdb=" N GLUGB 98 " --> pdb=" O SERGB 94 " (cutoff:3.500A) removed outlier: 4.541A pdb=" N SERGB 99 " --> pdb=" O GLYGB 95 " (cutoff:3.500A) Proline residue: GB 108 - end of helix Processing helix chain 'GB' and resid 115 through 128 removed outlier: 3.555A pdb=" N ILEGB 119 " --> pdb=" O ALAGB 115 " (cutoff:3.500A) Processing helix chain 'GB' and resid 135 through 141 removed outlier: 3.602A pdb=" N ASNGB 139 " --> pdb=" O LEUGB 135 " (cutoff:3.500A) Processing helix chain 'GB' and resid 145 through 152 Processing helix chain 'GB' and resid 158 through 173 Processing helix chain 'GB' and resid 180 through 186 removed outlier: 3.762A pdb=" N GLUGB 186 " --> pdb=" O VALGB 182 " (cutoff:3.500A) Processing helix chain 'HB' and resid 3 through 41 removed outlier: 3.606A pdb=" N GLNHB 41 " --> pdb=" O GLUHB 37 " (cutoff:3.500A) Processing helix chain 'HB' and resid 44 through 106 removed outlier: 3.696A pdb=" N ALAHB 48 " --> pdb=" O ASNHB 44 " (cutoff:3.500A) Processing helix chain 'HB' and resid 107 through 140 Processing helix chain 'HB' and resid 145 through 161 removed outlier: 4.084A pdb=" N VALHB 149 " --> pdb=" O PROHB 145 " (cutoff:3.500A) Processing helix chain 'HB' and resid 187 through 198 Processing helix chain 'IB' and resid 7 through 45 removed outlier: 3.781A pdb=" N LEUIB 11 " --> pdb=" O LYSIB 7 " (cutoff:3.500A) removed outlier: 3.995A pdb=" N LYSIB 38 " --> pdb=" O GLNIB 34 " (cutoff:3.500A) removed outlier: 3.979A pdb=" N GLUIB 39 " --> pdb=" O LYSIB 35 " (cutoff:3.500A) Processing helix chain 'IB' and resid 49 through 82 Processing helix chain 'IB' and resid 82 through 87 Processing helix chain 'IB' and resid 93 through 111 removed outlier: 4.405A pdb=" N GLUIB 98 " --> pdb=" O SERIB 94 " (cutoff:3.500A) removed outlier: 4.542A pdb=" N SERIB 99 " --> pdb=" O GLYIB 95 " (cutoff:3.500A) Proline residue: IB 108 - end of helix Processing helix chain 'IB' and resid 115 through 128 removed outlier: 3.555A pdb=" N ILEIB 119 " --> pdb=" O ALAIB 115 " (cutoff:3.500A) Processing helix chain 'IB' and resid 135 through 141 removed outlier: 3.602A pdb=" N ASNIB 139 " --> pdb=" O LEUIB 135 " (cutoff:3.500A) Processing helix chain 'IB' and resid 145 through 152 Processing helix chain 'IB' and resid 158 through 173 Processing helix chain 'IB' and resid 180 through 186 removed outlier: 3.762A pdb=" N GLUIB 186 " --> pdb=" O VALIB 182 " (cutoff:3.500A) Processing helix chain 'LB' and resid 3 through 41 removed outlier: 3.607A pdb=" N GLNLB 41 " --> pdb=" O GLULB 37 " (cutoff:3.500A) Processing helix chain 'LB' and resid 44 through 106 removed outlier: 3.696A pdb=" N ALALB 48 " --> pdb=" O ASNLB 44 " (cutoff:3.500A) Processing helix chain 'LB' and resid 107 through 140 Processing helix chain 'LB' and resid 145 through 161 removed outlier: 4.084A pdb=" N VALLB 149 " --> pdb=" O PROLB 145 " (cutoff:3.500A) Processing helix chain 'LB' and resid 187 through 198 Processing helix chain 'KB' and resid 7 through 45 removed outlier: 3.781A pdb=" N LEUKB 11 " --> pdb=" O LYSKB 7 " (cutoff:3.500A) removed outlier: 3.995A pdb=" N LYSKB 38 " --> pdb=" O GLNKB 34 " (cutoff:3.500A) removed outlier: 3.979A pdb=" N GLUKB 39 " --> pdb=" O LYSKB 35 " (cutoff:3.500A) Processing helix chain 'KB' and resid 49 through 82 Processing helix chain 'KB' and resid 82 through 87 Processing helix chain 'KB' and resid 93 through 111 removed outlier: 4.405A pdb=" N GLUKB 98 " --> pdb=" O SERKB 94 " (cutoff:3.500A) removed outlier: 4.542A pdb=" N SERKB 99 " --> pdb=" O GLYKB 95 " (cutoff:3.500A) Proline residue: KB 108 - end of helix Processing helix chain 'KB' and resid 115 through 128 removed outlier: 3.556A pdb=" N ILEKB 119 " --> pdb=" O ALAKB 115 " (cutoff:3.500A) Processing helix chain 'KB' and resid 135 through 141 removed outlier: 3.601A pdb=" N ASNKB 139 " --> pdb=" O LEUKB 135 " (cutoff:3.500A) Processing helix chain 'KB' and resid 145 through 152 Processing helix chain 'KB' and resid 158 through 173 Processing helix chain 'KB' and resid 180 through 186 removed outlier: 3.762A pdb=" N GLUKB 186 " --> pdb=" O VALKB 182 " (cutoff:3.500A) Processing helix chain 'NB' and resid 3 through 41 removed outlier: 3.607A pdb=" N GLNNB 41 " --> pdb=" O GLUNB 37 " (cutoff:3.500A) Processing helix chain 'NB' and resid 44 through 106 removed outlier: 3.696A pdb=" N ALANB 48 " --> pdb=" O ASNNB 44 " (cutoff:3.500A) Processing helix chain 'NB' and resid 107 through 140 Processing helix chain 'NB' and resid 145 through 161 removed outlier: 4.085A pdb=" N VALNB 149 " --> pdb=" O PRONB 145 " (cutoff:3.500A) Processing helix chain 'NB' and resid 187 through 198 Processing helix chain 'OB' and resid 7 through 45 removed outlier: 3.781A pdb=" N LEUOB 11 " --> pdb=" O LYSOB 7 " (cutoff:3.500A) removed outlier: 3.995A pdb=" N LYSOB 38 " --> pdb=" O GLNOB 34 " (cutoff:3.500A) removed outlier: 3.978A pdb=" N GLUOB 39 " --> pdb=" O LYSOB 35 " (cutoff:3.500A) Processing helix chain 'OB' and resid 49 through 82 Processing helix chain 'OB' and resid 82 through 87 Processing helix chain 'OB' and resid 93 through 111 removed outlier: 4.406A pdb=" N GLUOB 98 " --> pdb=" O SEROB 94 " (cutoff:3.500A) removed outlier: 4.542A pdb=" N SEROB 99 " --> pdb=" O GLYOB 95 " (cutoff:3.500A) Proline residue: OB 108 - end of helix Processing helix chain 'OB' and resid 115 through 128 removed outlier: 3.556A pdb=" N ILEOB 119 " --> pdb=" O ALAOB 115 " (cutoff:3.500A) Processing helix chain 'OB' and resid 135 through 141 removed outlier: 3.602A pdb=" N ASNOB 139 " --> pdb=" O LEUOB 135 " (cutoff:3.500A) Processing helix chain 'OB' and resid 145 through 152 Processing helix chain 'OB' and resid 158 through 173 Processing helix chain 'OB' and resid 180 through 186 removed outlier: 3.762A pdb=" N GLUOB 186 " --> pdb=" O VALOB 182 " (cutoff:3.500A) Processing helix chain 'PB' and resid 3 through 41 removed outlier: 3.607A pdb=" N GLNPB 41 " --> pdb=" O GLUPB 37 " (cutoff:3.500A) Processing helix chain 'PB' and resid 44 through 106 removed outlier: 3.696A pdb=" N ALAPB 48 " --> pdb=" O ASNPB 44 " (cutoff:3.500A) Processing helix chain 'PB' and resid 107 through 140 Processing helix chain 'PB' and resid 145 through 161 removed outlier: 4.085A pdb=" N VALPB 149 " --> pdb=" O PROPB 145 " (cutoff:3.500A) Processing helix chain 'PB' and resid 187 through 198 Processing helix chain 'QB' and resid 7 through 45 removed outlier: 3.781A pdb=" N LEUQB 11 " --> pdb=" O LYSQB 7 " (cutoff:3.500A) removed outlier: 3.995A pdb=" N LYSQB 38 " --> pdb=" O GLNQB 34 " (cutoff:3.500A) removed outlier: 3.979A pdb=" N GLUQB 39 " --> pdb=" O LYSQB 35 " (cutoff:3.500A) Processing helix chain 'QB' and resid 49 through 82 Processing helix chain 'QB' and resid 82 through 87 Processing helix chain 'QB' and resid 93 through 111 removed outlier: 4.404A pdb=" N GLUQB 98 " --> pdb=" O SERQB 94 " (cutoff:3.500A) removed outlier: 4.542A pdb=" N SERQB 99 " --> pdb=" O GLYQB 95 " (cutoff:3.500A) Proline residue: QB 108 - end of helix Processing helix chain 'QB' and resid 115 through 128 removed outlier: 3.556A pdb=" N ILEQB 119 " --> pdb=" O ALAQB 115 " (cutoff:3.500A) Processing helix chain 'QB' and resid 135 through 141 removed outlier: 3.602A pdb=" N ASNQB 139 " --> pdb=" O LEUQB 135 " (cutoff:3.500A) Processing helix chain 'QB' and resid 145 through 152 Processing helix chain 'QB' and resid 158 through 173 Processing helix chain 'QB' and resid 180 through 186 removed outlier: 3.763A pdb=" N GLUQB 186 " --> pdb=" O VALQB 182 " (cutoff:3.500A) Processing helix chain 'RB' and resid 3 through 41 removed outlier: 3.607A pdb=" N GLNRB 41 " --> pdb=" O GLURB 37 " (cutoff:3.500A) Processing helix chain 'RB' and resid 44 through 106 removed outlier: 3.696A pdb=" N ALARB 48 " --> pdb=" O ASNRB 44 " (cutoff:3.500A) Processing helix chain 'RB' and resid 107 through 140 Processing helix chain 'RB' and resid 145 through 161 removed outlier: 4.086A pdb=" N VALRB 149 " --> pdb=" O PRORB 145 " (cutoff:3.500A) Processing helix chain 'RB' and resid 187 through 198 Processing helix chain 'SB' and resid 7 through 45 removed outlier: 3.781A pdb=" N LEUSB 11 " --> pdb=" O LYSSB 7 " (cutoff:3.500A) removed outlier: 3.995A pdb=" N LYSSB 38 " --> pdb=" O GLNSB 34 " (cutoff:3.500A) removed outlier: 3.978A pdb=" N GLUSB 39 " --> pdb=" O LYSSB 35 " (cutoff:3.500A) Processing helix chain 'SB' and resid 49 through 82 Processing helix chain 'SB' and resid 82 through 87 Processing helix chain 'SB' and resid 93 through 111 removed outlier: 4.405A pdb=" N GLUSB 98 " --> pdb=" O SERSB 94 " (cutoff:3.500A) removed outlier: 4.542A pdb=" N SERSB 99 " --> pdb=" O GLYSB 95 " (cutoff:3.500A) Proline residue: SB 108 - end of helix Processing helix chain 'SB' and resid 115 through 128 removed outlier: 3.555A pdb=" N ILESB 119 " --> pdb=" O ALASB 115 " (cutoff:3.500A) Processing helix chain 'SB' and resid 135 through 141 removed outlier: 3.602A pdb=" N ASNSB 139 " --> pdb=" O LEUSB 135 " (cutoff:3.500A) Processing helix chain 'SB' and resid 145 through 152 Processing helix chain 'SB' and resid 158 through 173 Processing helix chain 'SB' and resid 180 through 186 removed outlier: 3.763A pdb=" N GLUSB 186 " --> pdb=" O VALSB 182 " (cutoff:3.500A) Processing helix chain '02' and resid 3 through 41 removed outlier: 3.606A pdb=" N GLN02 41 " --> pdb=" O GLU02 37 " (cutoff:3.500A) Processing helix chain '02' and resid 44 through 106 removed outlier: 3.696A pdb=" N ALA02 48 " --> pdb=" O ASN02 44 " (cutoff:3.500A) Processing helix chain '02' and resid 107 through 140 Processing helix chain '02' and resid 145 through 161 removed outlier: 4.086A pdb=" N VAL02 149 " --> pdb=" O PRO02 145 " (cutoff:3.500A) Processing helix chain '02' and resid 187 through 198 Processing helix chain '01' and resid 7 through 45 removed outlier: 3.780A pdb=" N LEU01 11 " --> pdb=" O LYS01 7 " (cutoff:3.500A) removed outlier: 3.995A pdb=" N LYS01 38 " --> pdb=" O GLN01 34 " (cutoff:3.500A) removed outlier: 3.978A pdb=" N GLU01 39 " --> pdb=" O LYS01 35 " (cutoff:3.500A) Processing helix chain '01' and resid 49 through 82 Processing helix chain '01' and resid 82 through 87 Processing helix chain '01' and resid 93 through 111 removed outlier: 4.405A pdb=" N GLU01 98 " --> pdb=" O SER01 94 " (cutoff:3.500A) removed outlier: 4.543A pdb=" N SER01 99 " --> pdb=" O GLY01 95 " (cutoff:3.500A) Proline residue: 01 108 - end of helix Processing helix chain '01' and resid 115 through 128 removed outlier: 3.555A pdb=" N ILE01 119 " --> pdb=" O ALA01 115 " (cutoff:3.500A) Processing helix chain '01' and resid 135 through 141 removed outlier: 3.601A pdb=" N ASN01 139 " --> pdb=" O LEU01 135 " (cutoff:3.500A) Processing helix chain '01' and resid 145 through 152 Processing helix chain '01' and resid 158 through 173 Processing helix chain '01' and resid 180 through 186 removed outlier: 3.761A pdb=" N GLU01 186 " --> pdb=" O VAL01 182 " (cutoff:3.500A) 8821 hydrogen bonds defined for protein. 26463 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: 34.66 Time building geometry restraints manager: 32.14 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: 33876 1.34 - 1.46: 18127 1.46 - 1.57: 46889 1.57 - 1.69: 0 1.69 - 1.81: 1188 Bond restraints: 100080 Sorted by residual: bond pdb=" N GLNPB 131 " pdb=" CA GLNPB 131 " ideal model delta sigma weight residual 1.459 1.486 -0.027 1.19e-02 7.06e+03 5.19e+00 bond pdb=" N GLN V 131 " pdb=" CA GLN V 131 " ideal model delta sigma weight residual 1.459 1.486 -0.027 1.19e-02 7.06e+03 5.16e+00 bond pdb=" N GLNLB 131 " pdb=" CA GLNLB 131 " ideal model delta sigma weight residual 1.459 1.486 -0.027 1.19e-02 7.06e+03 5.15e+00 bond pdb=" N GLN G 131 " pdb=" CA GLN G 131 " ideal model delta sigma weight residual 1.459 1.486 -0.027 1.19e-02 7.06e+03 5.15e+00 bond pdb=" N GLNLA 131 " pdb=" CA GLNLA 131 " ideal model delta sigma weight residual 1.459 1.486 -0.027 1.19e-02 7.06e+03 5.14e+00 ... (remaining 100075 not shown) Histogram of bond angle deviations from ideal: 99.21 - 106.16: 1286 106.16 - 113.11: 57691 113.11 - 120.05: 34172 120.05 - 127.00: 40806 127.00 - 133.94: 469 Bond angle restraints: 134424 Sorted by residual: angle pdb=" N ILE Y 141 " pdb=" CA ILE Y 141 " pdb=" C ILE Y 141 " ideal model delta sigma weight residual 111.91 109.34 2.57 8.90e-01 1.26e+00 8.31e+00 angle pdb=" N ILESB 141 " pdb=" CA ILESB 141 " pdb=" C ILESB 141 " ideal model delta sigma weight residual 111.91 109.35 2.56 8.90e-01 1.26e+00 8.29e+00 angle pdb=" N ILEAA 141 " pdb=" CA ILEAA 141 " pdb=" C ILEAA 141 " ideal model delta sigma weight residual 111.91 109.35 2.56 8.90e-01 1.26e+00 8.28e+00 angle pdb=" N ILEGB 141 " pdb=" CA ILEGB 141 " pdb=" C ILEGB 141 " ideal model delta sigma weight residual 111.91 109.35 2.56 8.90e-01 1.26e+00 8.25e+00 angle pdb=" N ILEGA 141 " pdb=" CA ILEGA 141 " pdb=" C ILEGA 141 " ideal model delta sigma weight residual 111.91 109.36 2.55 8.90e-01 1.26e+00 8.22e+00 ... (remaining 134419 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 13.18: 59941 13.18 - 26.37: 2807 26.37 - 39.55: 576 39.55 - 52.73: 144 52.73 - 65.92: 72 Dihedral angle restraints: 63540 sinusoidal: 25488 harmonic: 38052 Sorted by residual: dihedral pdb=" CA ARG02 49 " pdb=" CB ARG02 49 " pdb=" CG ARG02 49 " pdb=" CD ARG02 49 " ideal model delta sinusoidal sigma weight residual 180.00 131.38 48.62 3 1.50e+01 4.44e-03 8.66e+00 dihedral pdb=" CA ARGFB 49 " pdb=" CB ARGFB 49 " pdb=" CG ARGFB 49 " pdb=" CD ARGFB 49 " ideal model delta sinusoidal sigma weight residual 180.00 131.39 48.61 3 1.50e+01 4.44e-03 8.66e+00 dihedral pdb=" CA ARGBB 49 " pdb=" CB ARGBB 49 " pdb=" CG ARGBB 49 " pdb=" CD ARGBB 49 " ideal model delta sinusoidal sigma weight residual 180.00 131.39 48.61 3 1.50e+01 4.44e-03 8.66e+00 ... (remaining 63537 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.036: 10272 0.036 - 0.072: 4350 0.072 - 0.109: 1050 0.109 - 0.145: 204 0.145 - 0.181: 36 Chirality restraints: 15912 Sorted by residual: chirality pdb=" CA GLNHB 131 " pdb=" N GLNHB 131 " pdb=" C GLNHB 131 " pdb=" CB GLNHB 131 " both_signs ideal model delta sigma weight residual False 2.51 2.69 -0.18 2.00e-01 2.50e+01 8.19e-01 chirality pdb=" CA GLNZA 131 " pdb=" N GLNZA 131 " pdb=" C GLNZA 131 " pdb=" CB GLNZA 131 " both_signs ideal model delta sigma weight residual False 2.51 2.69 -0.18 2.00e-01 2.50e+01 8.13e-01 chirality pdb=" CA GLNBB 131 " pdb=" N GLNBB 131 " pdb=" C GLNBB 131 " pdb=" CB GLNBB 131 " both_signs ideal model delta sigma weight residual False 2.51 2.69 -0.18 2.00e-01 2.50e+01 8.12e-01 ... (remaining 15909 not shown) Planarity restraints: 17244 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CA LYSNA 33 " -0.004 2.00e-02 2.50e+03 8.83e-03 7.80e-01 pdb=" C LYSNA 33 " 0.015 2.00e-02 2.50e+03 pdb=" O LYSNA 33 " -0.006 2.00e-02 2.50e+03 pdb=" N ALANA 34 " -0.005 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA LYSFB 33 " -0.004 2.00e-02 2.50e+03 8.81e-03 7.77e-01 pdb=" C LYSFB 33 " 0.015 2.00e-02 2.50e+03 pdb=" O LYSFB 33 " -0.006 2.00e-02 2.50e+03 pdb=" N ALAFB 34 " -0.005 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA LYSBB 33 " -0.004 2.00e-02 2.50e+03 8.81e-03 7.75e-01 pdb=" C LYSBB 33 " 0.015 2.00e-02 2.50e+03 pdb=" O LYSBB 33 " -0.006 2.00e-02 2.50e+03 pdb=" N ALABB 34 " -0.005 2.00e-02 2.50e+03 ... (remaining 17241 not shown) Histogram of nonbonded interaction distances: 2.21 - 2.75: 17779 2.75 - 3.29: 107928 3.29 - 3.82: 166013 3.82 - 4.36: 190432 4.36 - 4.90: 329342 Nonbonded interactions: 811494 Sorted by model distance: nonbonded pdb=" O MET B 149 " pdb=" OG SER B 153 " model vdw 2.212 2.440 nonbonded pdb=" O MET P 149 " pdb=" OG SER P 153 " model vdw 2.212 2.440 nonbonded pdb=" O MET J 149 " pdb=" OG SER J 153 " model vdw 2.212 2.440 nonbonded pdb=" O METWA 149 " pdb=" OG SERWA 153 " model vdw 2.212 2.440 nonbonded pdb=" O METMB 149 " pdb=" OG SERMB 153 " model vdw 2.212 2.440 ... (remaining 811489 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 '01' selection = 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 'W' selection = chain 'WA' selection = chain 'Y' selection = chain 'YA' } ncs_group { reference = chain '02' selection = 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 'V' selection = chain 'VA' selection = chain 'X' selection = chain 'XA' selection = chain 'Z' selection = chain 'ZA' } 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: 3.930 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: 0.060 Extract box with map and model: 12.740 Check model and map are aligned: 1.110 Set scattering table: 0.660 Process input model: 189.340 Find NCS groups from input model: 5.670 Set up NCS constraints: 1.460 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.020 Load rotamer database and sin/cos tables:2.240 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 217.230 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.5713 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 : 0.010 0.067 100080 Z= 0.681 Angle : 0.480 3.772 134424 Z= 0.317 Chirality : 0.042 0.181 15912 Planarity : 0.002 0.015 17244 Dihedral : 8.472 65.918 38484 Min Nonbonded Distance : 2.212 Molprobity Statistics. All-atom Clashscore : 3.95 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.42 % Favored : 98.58 % Rotamer: Outliers : 0.00 % Allowed : 1.76 % Favored : 98.24 % 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: -0.10 (0.07), residues: 12636 helix: 0.37 (0.04), residues: 11160 sheet: None (None), residues: 0 loop : -2.72 (0.13), residues: 1476 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.003 0.001 TRPMA 105 HIS 0.004 0.001 HIS D 58 PHE 0.013 0.002 PHEDA 122 TYR 0.005 0.001 TYR H 64 ARG 0.005 0.000 ARG02 71 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 25272 Ramachandran restraints generated. 12636 Oldfield, 0 Emsley, 12636 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 25272 Ramachandran restraints generated. 12636 Oldfield, 0 Emsley, 12636 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 5346 residues out of total 11124 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 5346 time to evaluate : 8.538 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: JB 109 GLU cc_start: 0.7210 (mt-10) cc_final: 0.6950 (mt-10) REVERT: JB 134 ASP cc_start: 0.7307 (m-30) cc_final: 0.7014 (m-30) REVERT: JB 150 ASP cc_start: 0.6935 (m-30) cc_final: 0.6724 (m-30) REVERT: MB 57 GLU cc_start: 0.7917 (tt0) cc_final: 0.7302 (tt0) REVERT: B 40 ILE cc_start: 0.4592 (mt) cc_final: 0.4277 (mt) REVERT: B 59 ILE cc_start: 0.5800 (mm) cc_final: 0.5478 (mm) REVERT: C 138 SER cc_start: 0.8718 (m) cc_final: 0.8482 (m) REVERT: D 30 THR cc_start: 0.6193 (m) cc_final: 0.5683 (m) REVERT: D 99 SER cc_start: 0.7255 (m) cc_final: 0.6815 (m) REVERT: G 196 ARG cc_start: 0.6696 (mtm-85) cc_final: 0.6383 (mtp85) REVERT: H 34 GLN cc_start: 0.6500 (tp40) cc_final: 0.6192 (tp-100) REVERT: J 30 THR cc_start: 0.6356 (m) cc_final: 0.5683 (m) REVERT: J 40 ILE cc_start: 0.6188 (mt) cc_final: 0.5965 (mt) REVERT: K 19 SER cc_start: 0.8604 (t) cc_final: 0.8358 (p) REVERT: K 26 ASP cc_start: 0.7534 (t0) cc_final: 0.7288 (t0) REVERT: L 73 GLU cc_start: 0.7204 (tt0) cc_final: 0.6893 (tt0) REVERT: M 111 ILE cc_start: 0.6586 (mm) cc_final: 0.5984 (mm) REVERT: M 196 ARG cc_start: 0.6406 (mtm-85) cc_final: 0.5992 (ttm-80) REVERT: N 40 ILE cc_start: 0.4199 (mt) cc_final: 0.3915 (mt) REVERT: P 30 THR cc_start: 0.5570 (m) cc_final: 0.5245 (m) REVERT: S 21 SER cc_start: 0.8280 (m) cc_final: 0.7942 (m) REVERT: S 100 ASP cc_start: 0.7703 (t0) cc_final: 0.7407 (t0) REVERT: S 111 ILE cc_start: 0.6697 (mm) cc_final: 0.6364 (mm) REVERT: S 141 THR cc_start: 0.6919 (t) cc_final: 0.6635 (m) REVERT: T 40 ILE cc_start: 0.4694 (mt) cc_final: 0.4312 (mt) REVERT: V 155 GLU cc_start: 0.6888 (mm-30) cc_final: 0.6591 (mm-30) REVERT: V 164 LEU cc_start: 0.6264 (mt) cc_final: 0.6009 (mp) REVERT: Y 19 ILE cc_start: 0.8654 (mt) cc_final: 0.7942 (mm) REVERT: Y 100 VAL cc_start: 0.8055 (t) cc_final: 0.7817 (m) REVERT: Z 68 MET cc_start: 0.5319 (mtp) cc_final: 0.4938 (ttt) REVERT: DA 16 LYS cc_start: 0.7397 (pttp) cc_final: 0.7096 (pttp) REVERT: EA 92 LEU cc_start: 0.7592 (pp) cc_final: 0.6877 (pp) REVERT: EA 100 VAL cc_start: 0.8868 (t) cc_final: 0.8619 (m) REVERT: GA 39 GLU cc_start: 0.6375 (tt0) cc_final: 0.5953 (tt0) REVERT: IA 157 PRO cc_start: 0.6864 (Cg_exo) cc_final: 0.5953 (Cg_endo) REVERT: NA 196 ARG cc_start: 0.7068 (mtm-85) cc_final: 0.5909 (mtp85) REVERT: QA 172 ASN cc_start: 0.7193 (m110) cc_final: 0.6973 (m110) REVERT: SA 43 TYR cc_start: 0.7049 (m-80) cc_final: 0.6689 (m-80) REVERT: TA 100 ASP cc_start: 0.7423 (t0) cc_final: 0.7050 (t0) REVERT: TA 192 LEU cc_start: 0.8033 (mp) cc_final: 0.7787 (mt) REVERT: UA 119 ILE cc_start: 0.7537 (mt) cc_final: 0.7309 (mt) REVERT: UA 163 GLU cc_start: 0.5467 (tt0) cc_final: 0.5140 (mm-30) REVERT: YA 57 GLU cc_start: 0.7622 (tt0) cc_final: 0.7416 (tt0) REVERT: ZA 100 ASP cc_start: 0.7745 (t0) cc_final: 0.7510 (t0) REVERT: ZA 114 LEU cc_start: 0.8036 (tt) cc_final: 0.7808 (tt) REVERT: BB 156 MET cc_start: 0.6609 (ttm) cc_final: 0.6407 (ttt) REVERT: CB 30 THR cc_start: 0.6533 (m) cc_final: 0.5891 (m) REVERT: CB 161 LEU cc_start: 0.7845 (tp) cc_final: 0.7249 (tp) REVERT: CB 165 TYR cc_start: 0.6846 (m-10) cc_final: 0.6418 (m-80) REVERT: CB 173 TYR cc_start: 0.6801 (m-80) cc_final: 0.6483 (m-80) REVERT: DB 26 ASP cc_start: 0.5520 (t0) cc_final: 0.5217 (t0) REVERT: DB 192 LEU cc_start: 0.6991 (mp) cc_final: 0.6291 (mp) REVERT: EB 96 LEU cc_start: 0.7343 (mt) cc_final: 0.7133 (mp) REVERT: EB 172 ASN cc_start: 0.6816 (m110) cc_final: 0.6458 (m110) REVERT: FB 100 ASP cc_start: 0.7316 (t0) cc_final: 0.6982 (t0) REVERT: GB 118 LYS cc_start: 0.7835 (tptt) cc_final: 0.7522 (tppt) REVERT: GB 119 ILE cc_start: 0.7182 (mt) cc_final: 0.6901 (mt) REVERT: IB 40 ILE cc_start: 0.5716 (mt) cc_final: 0.5302 (mt) REVERT: LB 122 PHE cc_start: 0.4884 (m-80) cc_final: 0.4638 (m-80) REVERT: LB 192 LEU cc_start: 0.6693 (mp) cc_final: 0.6081 (mt) REVERT: KB 13 VAL cc_start: 0.8328 (t) cc_final: 0.7884 (p) REVERT: KB 92 LEU cc_start: 0.7921 (pp) cc_final: 0.7654 (tp) REVERT: NB 138 SER cc_start: 0.7492 (m) cc_final: 0.6828 (m) REVERT: OB 40 ILE cc_start: 0.5336 (mt) cc_final: 0.4747 (mt) REVERT: PB 16 LYS cc_start: 0.6722 (pttp) cc_final: 0.6347 (pttp) REVERT: SB 40 ILE cc_start: 0.5145 (mt) cc_final: 0.4791 (mt) outliers start: 0 outliers final: 0 residues processed: 5346 average time/residue: 0.9547 time to fit residues: 8443.2620 Evaluate side-chains 3471 residues out of total 11124 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 3471 time to evaluate : 8.802 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1260 random chunks: chunk 1063 optimal weight: 6.9990 chunk 955 optimal weight: 2.9990 chunk 529 optimal weight: 0.9980 chunk 326 optimal weight: 0.9980 chunk 644 optimal weight: 5.9990 chunk 510 optimal weight: 2.9990 chunk 987 optimal weight: 1.9990 chunk 382 optimal weight: 9.9990 chunk 600 optimal weight: 5.9990 chunk 735 optimal weight: 0.7980 chunk 1144 optimal weight: 5.9990 overall best weight: 1.5584 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: JB 41 GLN JB 51 HIS JB 148 GLN MB 87 GLN MB 150 HIS MB 172 ASN ** A 61 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 20 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 123 GLN B 150 HIS B 172 ASN ** C 10 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 131 GLN ** C 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 58 HIS D 123 GLN D 172 ASN E 7 HIS E 41 GLN E 121 GLN F 150 HIS G 3 ASN ** H 20 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 123 GLN H 150 HIS H 172 ASN ** I 7 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 131 GLN ** I 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 51 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** K 107 ASN ** K 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 148 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 20 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 58 HIS L 150 HIS M 131 GLN M 154 GLN N 150 HIS N 172 ASN O 3 ASN ** O 7 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** O 44 ASN P 123 GLN Q 7 HIS Q 41 GLN Q 148 GLN R 150 HIS ** R 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** T 150 HIS T 172 ASN ** W 20 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** W 123 GLN W 172 ASN ** X 80 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 131 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 148 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** X 154 GLN Y 14 ASN ** Y 20 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 41 GLN Z 154 GLN AA 150 HIS AA 172 ASN ** CA 20 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** CA 172 ASN DA 7 HIS DA 130 GLN DA 131 GLN ** EA 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** EA 20 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** EA 58 HIS ** EA 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** FA 7 HIS FA 41 GLN FA 51 HIS GA 58 HIS GA 172 ASN HA 107 ASN ** HA 121 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** IA 20 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** IA 172 ASN JA 131 GLN ** JA 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** KA 20 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** KA 123 GLN LA 7 HIS LA 41 GLN MA 150 HIS ** NA 58 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** NA 61 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** OA 34 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** PA 7 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** PA 131 GLN QA 58 HIS QA 172 ASN RA 7 HIS RA 41 GLN SA 150 HIS TA 120 HIS ** UA 20 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** UA 58 HIS VA 130 GLN VA 131 GLN WA 20 ASN WA 123 GLN XA 7 HIS XA 148 GLN XA 154 GLN YA 150 HIS ZA 44 ASN ** AB 20 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BB 131 GLN ** BB 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BB 147 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** DB 7 HIS DB 41 GLN EB 20 ASN EB 150 HIS GB 111 GLN GB 172 ASN ** HB 7 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** HB 44 ASN IB 172 ASN ** KB 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** KB 20 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** KB 172 ASN NB 3 ASN OB 172 ASN PB 10 ASN PB 131 GLN QB 172 ASN RB 3 ASN ** SB 20 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** SB 150 HIS SB 172 ASN ** 02 7 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 02 131 GLN ** 02 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 01 20 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 01 172 ASN Total number of N/Q/H flips: 100 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6368 moved from start: 0.4813 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.070 100080 Z= 0.252 Angle : 0.675 14.229 134424 Z= 0.336 Chirality : 0.037 0.416 15912 Planarity : 0.004 0.062 17244 Dihedral : 3.046 13.819 13788 Min Nonbonded Distance : 2.068 Molprobity Statistics. All-atom Clashscore : 15.74 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.08 % Favored : 98.92 % Rotamer: Outliers : 3.67 % Allowed : 18.09 % Favored : 78.24 % 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: 1.83 (0.07), residues: 12636 helix: 1.67 (0.05), residues: 10980 sheet: None (None), residues: 0 loop : -1.83 (0.14), residues: 1656 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.031 0.002 TRP B 105 HIS 0.010 0.001 HISOA 58 PHE 0.023 0.002 PHE X 118 TYR 0.027 0.001 TYRKB 173 ARG 0.010 0.001 ARGLB 194 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 25272 Ramachandran restraints generated. 12636 Oldfield, 0 Emsley, 12636 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 25272 Ramachandran restraints generated. 12636 Oldfield, 0 Emsley, 12636 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 4426 residues out of total 11124 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 375 poor density : 4051 time to evaluate : 8.768 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: JB 148 GLN cc_start: 0.7707 (tt0) cc_final: 0.7475 (tt0) REVERT: JB 154 GLN cc_start: 0.7863 (tm-30) cc_final: 0.7550 (pp30) REVERT: A 110 LYS cc_start: 0.7053 (OUTLIER) cc_final: 0.6737 (ttpt) REVERT: B 167 ILE cc_start: 0.5372 (mt) cc_final: 0.4344 (mt) REVERT: D 44 LEU cc_start: 0.6657 (tt) cc_final: 0.6412 (tp) REVERT: D 104 ILE cc_start: 0.8320 (tp) cc_final: 0.8031 (tt) REVERT: E 56 ILE cc_start: 0.5656 (mm) cc_final: 0.5141 (mm) REVERT: E 148 GLN cc_start: 0.8082 (tt0) cc_final: 0.7835 (tt0) REVERT: E 154 GLN cc_start: 0.8432 (tm-30) cc_final: 0.8034 (pp30) REVERT: F 39 GLU cc_start: 0.6850 (tt0) cc_final: 0.6356 (pt0) REVERT: F 90 LYS cc_start: 0.8105 (mmtm) cc_final: 0.7244 (tmtt) REVERT: I 126 ASP cc_start: 0.5643 (t0) cc_final: 0.5201 (t0) REVERT: I 188 LEU cc_start: 0.5850 (mt) cc_final: 0.5592 (mt) REVERT: K 106 MET cc_start: 0.5694 (OUTLIER) cc_final: 0.5354 (mtp) REVERT: M 99 MET cc_start: 0.7717 (mmm) cc_final: 0.7321 (mmp) REVERT: M 115 MET cc_start: 0.7539 (OUTLIER) cc_final: 0.6964 (tpp) REVERT: M 134 ASP cc_start: 0.5295 (m-30) cc_final: 0.5084 (m-30) REVERT: M 196 ARG cc_start: 0.6639 (mtm-85) cc_final: 0.6043 (mtp180) REVERT: N 40 ILE cc_start: 0.4539 (mt) cc_final: 0.4205 (mt) REVERT: N 116 GLU cc_start: 0.4377 (pm20) cc_final: 0.3724 (pm20) REVERT: P 168 GLU cc_start: 0.7909 (OUTLIER) cc_final: 0.7639 (mm-30) REVERT: Q 4 MET cc_start: 0.8109 (tpp) cc_final: 0.7380 (tpp) REVERT: S 24 LYS cc_start: 0.7794 (mmmm) cc_final: 0.7495 (pttp) REVERT: S 35 LYS cc_start: 0.7703 (mttt) cc_final: 0.7044 (tptp) REVERT: S 99 MET cc_start: 0.7209 (mmp) cc_final: 0.6982 (mmp) REVERT: S 103 LEU cc_start: 0.7621 (OUTLIER) cc_final: 0.7287 (mt) REVERT: S 110 LYS cc_start: 0.8459 (tptm) cc_final: 0.8233 (tttp) REVERT: T 63 ASP cc_start: 0.5925 (t0) cc_final: 0.5318 (t0) REVERT: T 116 GLU cc_start: 0.4657 (pm20) cc_final: 0.4183 (pm20) REVERT: V 196 ARG cc_start: 0.3573 (mtp85) cc_final: 0.3356 (mtp85) REVERT: W 24 LEU cc_start: 0.6073 (mt) cc_final: 0.5726 (mt) REVERT: W 57 GLU cc_start: 0.7553 (OUTLIER) cc_final: 0.7316 (mm-30) REVERT: X 41 GLN cc_start: 0.6801 (OUTLIER) cc_final: 0.6463 (mm-40) REVERT: X 68 MET cc_start: 0.5772 (mmm) cc_final: 0.5426 (mtt) REVERT: X 142 LEU cc_start: 0.8402 (mt) cc_final: 0.7709 (mt) REVERT: X 151 MET cc_start: 0.7299 (mmp) cc_final: 0.7078 (mmt) REVERT: Y 19 ILE cc_start: 0.8469 (mt) cc_final: 0.8104 (mt) REVERT: Y 26 GLU cc_start: 0.7007 (mt-10) cc_final: 0.6775 (mt-10) REVERT: Z 99 MET cc_start: 0.7952 (mmm) cc_final: 0.7243 (mmp) REVERT: AA 7 LYS cc_start: 0.7000 (tptp) cc_final: 0.6599 (mmmm) REVERT: AA 162 VAL cc_start: 0.8312 (t) cc_final: 0.8093 (m) REVERT: BA 133 GLU cc_start: 0.7104 (mm-30) cc_final: 0.6901 (mm-30) REVERT: EA 77 ASP cc_start: 0.7416 (m-30) cc_final: 0.7214 (m-30) REVERT: FA 109 GLU cc_start: 0.6912 (mt-10) cc_final: 0.6427 (mt-10) REVERT: IA 157 PRO cc_start: 0.6647 (Cg_exo) cc_final: 0.6313 (Cg_endo) REVERT: JA 68 MET cc_start: 0.6038 (OUTLIER) cc_final: 0.5703 (mpp) REVERT: LA 4 MET cc_start: 0.8078 (tpp) cc_final: 0.7442 (ttp) REVERT: LA 56 ILE cc_start: 0.6410 (mm) cc_final: 0.6075 (mm) REVERT: LA 81 THR cc_start: 0.7652 (m) cc_final: 0.7184 (p) REVERT: MA 10 ARG cc_start: 0.8166 (mmm-85) cc_final: 0.7892 (mmm-85) REVERT: MA 54 ILE cc_start: 0.8643 (mm) cc_final: 0.8434 (mm) REVERT: NA 4 MET cc_start: 0.5076 (ttm) cc_final: 0.4770 (ttp) REVERT: PA 188 LEU cc_start: 0.6903 (OUTLIER) cc_final: 0.6330 (mt) REVERT: QA 70 GLU cc_start: 0.5412 (tm-30) cc_final: 0.5154 (tm-30) REVERT: SA 86 ILE cc_start: 0.7070 (OUTLIER) cc_final: 0.6823 (tp) REVERT: TA 71 ARG cc_start: 0.7795 (mmp80) cc_final: 0.7276 (mtm110) REVERT: TA 100 ASP cc_start: 0.7306 (t0) cc_final: 0.7011 (t0) REVERT: TA 192 LEU cc_start: 0.7976 (mp) cc_final: 0.7480 (tt) REVERT: UA 62 GLU cc_start: 0.6925 (tp30) cc_final: 0.6611 (tp30) REVERT: WA 85 LEU cc_start: 0.5781 (tt) cc_final: 0.5080 (tt) REVERT: WA 90 LYS cc_start: 0.8244 (tmtt) cc_final: 0.8027 (tmtt) REVERT: XA 27 LYS cc_start: 0.5770 (OUTLIER) cc_final: 0.5454 (ptmt) REVERT: XA 191 ARG cc_start: 0.7976 (ptp-110) cc_final: 0.7436 (ptp-170) REVERT: ZA 99 MET cc_start: 0.7259 (mmm) cc_final: 0.6581 (tpp) REVERT: ZA 188 LEU cc_start: 0.7390 (mp) cc_final: 0.7158 (tp) REVERT: DB 191 ARG cc_start: 0.7376 (ptp-170) cc_final: 0.7169 (ptp-170) REVERT: FB 35 LYS cc_start: 0.7710 (mttt) cc_final: 0.7285 (tptp) REVERT: FB 100 ASP cc_start: 0.7358 (t0) cc_final: 0.7116 (t0) REVERT: FB 134 ASP cc_start: 0.7156 (m-30) cc_final: 0.6885 (m-30) REVERT: GB 119 ILE cc_start: 0.7394 (mt) cc_final: 0.7179 (mt) REVERT: LB 45 MET cc_start: 0.6470 (OUTLIER) cc_final: 0.6251 (mmm) REVERT: LB 148 GLN cc_start: 0.7382 (tt0) cc_final: 0.7107 (tt0) REVERT: NB 5 GLU cc_start: 0.6563 (mm-30) cc_final: 0.6361 (mm-30) REVERT: RB 133 GLU cc_start: 0.7489 (tm-30) cc_final: 0.6831 (tp30) REVERT: SB 40 ILE cc_start: 0.5511 (mt) cc_final: 0.5185 (mt) REVERT: SB 149 MET cc_start: 0.4636 (ptm) cc_final: 0.3873 (mtt) REVERT: SB 161 LEU cc_start: 0.6935 (mm) cc_final: 0.6699 (mm) REVERT: 01 10 ARG cc_start: 0.7987 (tpp80) cc_final: 0.7774 (tpp80) REVERT: 01 165 TYR cc_start: 0.7091 (OUTLIER) cc_final: 0.6846 (t80) REVERT: 01 173 TYR cc_start: 0.7388 (OUTLIER) cc_final: 0.7067 (t80) outliers start: 375 outliers final: 170 residues processed: 4195 average time/residue: 0.9016 time to fit residues: 6370.4452 Evaluate side-chains 3706 residues out of total 11124 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 184 poor density : 3522 time to evaluate : 8.489 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain JB residue 8 LEU Chi-restraints excluded: chain JB residue 192 LEU Chi-restraints excluded: chain MB residue 56 VAL Chi-restraints excluded: chain MB residue 150 HIS Chi-restraints excluded: chain A residue 81 THR Chi-restraints excluded: chain A residue 110 LYS Chi-restraints excluded: chain A residue 114 LEU Chi-restraints excluded: chain A residue 138 SER Chi-restraints excluded: chain C residue 19 SER Chi-restraints excluded: chain D residue 103 LEU Chi-restraints excluded: chain E residue 41 GLN Chi-restraints excluded: chain F residue 150 HIS Chi-restraints excluded: chain G residue 98 SER Chi-restraints excluded: chain H residue 71 ILE Chi-restraints excluded: chain H residue 150 HIS Chi-restraints excluded: chain H residue 154 VAL Chi-restraints excluded: chain I residue 26 ASP Chi-restraints excluded: chain I residue 88 VAL Chi-restraints excluded: chain I residue 111 ILE Chi-restraints excluded: chain I residue 156 MET Chi-restraints excluded: chain J residue 24 LEU Chi-restraints excluded: chain J residue 153 SER Chi-restraints excluded: chain K residue 106 MET Chi-restraints excluded: chain K residue 107 ASN Chi-restraints excluded: chain K residue 188 LEU Chi-restraints excluded: chain L residue 27 LYS Chi-restraints excluded: chain L residue 56 VAL Chi-restraints excluded: chain L residue 65 LEU Chi-restraints excluded: chain L residue 150 HIS Chi-restraints excluded: chain L residue 154 VAL Chi-restraints excluded: chain M residue 3 ASN Chi-restraints excluded: chain M residue 8 LEU Chi-restraints excluded: chain M residue 85 MET Chi-restraints excluded: chain M residue 115 MET Chi-restraints excluded: chain M residue 142 LEU Chi-restraints excluded: chain N residue 23 LYS Chi-restraints excluded: chain N residue 124 LEU Chi-restraints excluded: chain N residue 150 HIS Chi-restraints excluded: chain O residue 195 LEU Chi-restraints excluded: chain P residue 18 VAL Chi-restraints excluded: chain P residue 27 LYS Chi-restraints excluded: chain P residue 159 LYS Chi-restraints excluded: chain P residue 168 GLU Chi-restraints excluded: chain Q residue 66 LEU Chi-restraints excluded: chain Q residue 106 MET Chi-restraints excluded: chain Q residue 143 THR Chi-restraints excluded: chain R residue 150 HIS Chi-restraints excluded: chain R residue 153 SER Chi-restraints excluded: chain S residue 8 LEU Chi-restraints excluded: chain S residue 97 LYS Chi-restraints excluded: chain S residue 103 LEU Chi-restraints excluded: chain S residue 114 LEU Chi-restraints excluded: chain S residue 164 LEU Chi-restraints excluded: chain T residue 150 HIS Chi-restraints excluded: chain V residue 111 ILE Chi-restraints excluded: chain V residue 137 SER Chi-restraints excluded: chain V residue 153 LEU Chi-restraints excluded: chain W residue 57 GLU Chi-restraints excluded: chain W residue 159 LYS Chi-restraints excluded: chain X residue 27 LYS Chi-restraints excluded: chain X residue 41 GLN Chi-restraints excluded: chain X residue 114 LEU Chi-restraints excluded: chain X residue 154 GLN Chi-restraints excluded: chain Y residue 18 VAL Chi-restraints excluded: chain Y residue 150 HIS Chi-restraints excluded: chain Z residue 3 ASN Chi-restraints excluded: chain Z residue 164 LEU Chi-restraints excluded: chain AA residue 117 LEU Chi-restraints excluded: chain AA residue 123 GLN Chi-restraints excluded: chain AA residue 150 HIS Chi-restraints excluded: chain BA residue 90 LYS Chi-restraints excluded: chain BA residue 111 ILE Chi-restraints excluded: chain BA residue 114 LEU Chi-restraints excluded: chain BA residue 150 ASP Chi-restraints excluded: chain CA residue 18 VAL Chi-restraints excluded: chain DA residue 20 ARG Chi-restraints excluded: chain DA residue 27 LYS Chi-restraints excluded: chain EA residue 85 LEU Chi-restraints excluded: chain FA residue 41 GLN Chi-restraints excluded: chain FA residue 107 ASN Chi-restraints excluded: chain GA residue 35 LYS Chi-restraints excluded: chain GA residue 74 LEU Chi-restraints excluded: chain GA residue 78 LEU Chi-restraints excluded: chain HA residue 69 SER Chi-restraints excluded: chain HA residue 81 THR Chi-restraints excluded: chain HA residue 98 SER Chi-restraints excluded: chain IA residue 18 VAL Chi-restraints excluded: chain IA residue 64 TYR Chi-restraints excluded: chain IA residue 66 VAL Chi-restraints excluded: chain IA residue 159 LYS Chi-restraints excluded: chain JA residue 68 MET Chi-restraints excluded: chain JA residue 112 SER Chi-restraints excluded: chain KA residue 15 LEU Chi-restraints excluded: chain KA residue 25 LEU Chi-restraints excluded: chain KA residue 26 GLU Chi-restraints excluded: chain KA residue 153 SER Chi-restraints excluded: chain LA residue 41 GLN Chi-restraints excluded: chain LA residue 107 ASN Chi-restraints excluded: chain LA residue 129 THR Chi-restraints excluded: chain MA residue 150 HIS Chi-restraints excluded: chain NA residue 81 THR Chi-restraints excluded: chain NA residue 103 LEU Chi-restraints excluded: chain NA residue 114 LEU Chi-restraints excluded: chain OA residue 50 GLU Chi-restraints excluded: chain OA residue 124 LEU Chi-restraints excluded: chain PA residue 27 LYS Chi-restraints excluded: chain PA residue 188 LEU Chi-restraints excluded: chain QA residue 86 ILE Chi-restraints excluded: chain RA residue 41 GLN Chi-restraints excluded: chain RA residue 114 LEU Chi-restraints excluded: chain SA residue 17 LEU Chi-restraints excluded: chain SA residue 56 VAL Chi-restraints excluded: chain SA residue 74 LEU Chi-restraints excluded: chain SA residue 79 LEU Chi-restraints excluded: chain SA residue 86 ILE Chi-restraints excluded: chain SA residue 150 HIS Chi-restraints excluded: chain TA residue 8 LEU Chi-restraints excluded: chain TA residue 81 THR Chi-restraints excluded: chain TA residue 142 LEU Chi-restraints excluded: chain TA residue 188 LEU Chi-restraints excluded: chain UA residue 124 LEU Chi-restraints excluded: chain VA residue 8 LEU Chi-restraints excluded: chain VA residue 19 SER Chi-restraints excluded: chain VA residue 188 LEU Chi-restraints excluded: chain WA residue 166 LEU Chi-restraints excluded: chain XA residue 27 LYS Chi-restraints excluded: chain XA residue 154 GLN Chi-restraints excluded: chain YA residue 18 VAL Chi-restraints excluded: chain YA residue 26 GLU Chi-restraints excluded: chain YA residue 56 VAL Chi-restraints excluded: chain YA residue 150 HIS Chi-restraints excluded: chain YA residue 152 LEU Chi-restraints excluded: chain ZA residue 154 GLN Chi-restraints excluded: chain ZA residue 164 LEU Chi-restraints excluded: chain AB residue 79 LEU Chi-restraints excluded: chain BB residue 150 ASP Chi-restraints excluded: chain CB residue 15 LEU Chi-restraints excluded: chain CB residue 78 LEU Chi-restraints excluded: chain CB residue 159 LYS Chi-restraints excluded: chain DB residue 27 LYS Chi-restraints excluded: chain DB residue 66 LEU Chi-restraints excluded: chain DB residue 137 SER Chi-restraints excluded: chain DB residue 142 LEU Chi-restraints excluded: chain EB residue 18 VAL Chi-restraints excluded: chain EB residue 26 GLU Chi-restraints excluded: chain EB residue 30 THR Chi-restraints excluded: chain EB residue 56 VAL Chi-restraints excluded: chain EB residue 150 HIS Chi-restraints excluded: chain EB residue 152 LEU Chi-restraints excluded: chain EB residue 153 SER Chi-restraints excluded: chain EB residue 154 VAL Chi-restraints excluded: chain FB residue 8 LEU Chi-restraints excluded: chain FB residue 107 ASN Chi-restraints excluded: chain FB residue 188 LEU Chi-restraints excluded: chain GB residue 50 GLU Chi-restraints excluded: chain HB residue 111 ILE Chi-restraints excluded: chain IB residue 63 ASP Chi-restraints excluded: chain LB residue 45 MET Chi-restraints excluded: chain LB residue 141 THR Chi-restraints excluded: chain LB residue 143 THR Chi-restraints excluded: chain KB residue 25 LEU Chi-restraints excluded: chain KB residue 26 GLU Chi-restraints excluded: chain NB residue 89 THR Chi-restraints excluded: chain NB residue 114 LEU Chi-restraints excluded: chain NB residue 137 SER Chi-restraints excluded: chain OB residue 18 VAL Chi-restraints excluded: chain OB residue 159 LYS Chi-restraints excluded: chain PB residue 20 ARG Chi-restraints excluded: chain PB residue 132 MET Chi-restraints excluded: chain QB residue 74 LEU Chi-restraints excluded: chain QB residue 153 SER Chi-restraints excluded: chain RB residue 98 SER Chi-restraints excluded: chain RB residue 111 ILE Chi-restraints excluded: chain SB residue 18 VAL Chi-restraints excluded: chain SB residue 57 GLU Chi-restraints excluded: chain SB residue 150 HIS Chi-restraints excluded: chain SB residue 163 GLU Chi-restraints excluded: chain 02 residue 24 LYS Chi-restraints excluded: chain 02 residue 27 LYS Chi-restraints excluded: chain 02 residue 188 LEU Chi-restraints excluded: chain 01 residue 30 THR Chi-restraints excluded: chain 01 residue 110 LEU Chi-restraints excluded: chain 01 residue 165 TYR Chi-restraints excluded: chain 01 residue 173 TYR Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1260 random chunks: chunk 635 optimal weight: 6.9990 chunk 355 optimal weight: 0.9980 chunk 952 optimal weight: 6.9990 chunk 779 optimal weight: 2.9990 chunk 315 optimal weight: 10.0000 chunk 1146 optimal weight: 7.9990 chunk 1238 optimal weight: 7.9990 chunk 1020 optimal weight: 0.8980 chunk 1136 optimal weight: 0.5980 chunk 390 optimal weight: 1.9990 chunk 919 optimal weight: 1.9990 overall best weight: 1.2984 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: JB 7 HIS JB 190 GLN MB 87 GLN MB 150 HIS ** A 61 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 131 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 190 GLN ** B 20 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 172 ASN ** C 10 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 51 HIS E 131 GLN ** F 34 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 150 HIS ** F 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 61 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 131 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 154 GLN ** H 20 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 150 HIS H 172 ASN ** I 7 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 80 GLN ** I 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 148 GLN J 123 GLN ** K 148 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 190 GLN L 111 GLN L 150 HIS M 154 GLN ** N 20 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 123 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 150 HIS O 3 ASN O 7 HIS ** P 20 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 121 GLN ** Q 148 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 190 GLN R 150 HIS ** R 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 121 GLN S 154 GLN T 150 HIS ** W 20 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** W 172 ASN ** X 148 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** X 190 GLN Y 20 ASN Y 87 GLN CA 123 GLN CA 172 ASN DA 7 HIS EA 14 ASN ** EA 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** EA 174 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** FA 51 HIS ** FA 121 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** HA 61 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** IA 20 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** IA 150 HIS IA 172 ASN KA 20 ASN ** LA 131 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** MA 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** MA 150 HIS ** NA 61 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** NA 121 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** OA 34 GLN OA 150 HIS OA 172 ASN ** PA 7 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** PA 80 GLN RA 51 HIS RA 190 GLN ** SA 20 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** TA 120 HIS ** UA 123 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** UA 172 ASN VA 130 GLN VA 146 GLN VA 147 ASN WA 20 ASN ** WA 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** XA 146 GLN XA 148 GLN YA 111 GLN ** YA 123 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** ZA 51 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ZA 120 HIS ZA 130 GLN AB 150 HIS AB 172 ASN BB 80 GLN DB 51 HIS DB 80 GLN EB 172 ASN EB 174 ASN FB 121 GLN FB 190 GLN ** HB 7 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** HB 131 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** IB 123 GLN ** KB 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** KB 20 ASN KB 174 ASN NB 3 ASN NB 60 ASN ** NB 131 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** OB 20 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** OB 123 GLN PB 10 ASN ** PB 61 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** PB 131 GLN QB 58 HIS ** QB 123 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** RB 3 ASN ** RB 131 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** SB 20 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** SB 123 GLN SB 172 ASN ** 02 7 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 02 80 GLN 02 148 GLN ** 01 20 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 81 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6657 moved from start: 0.6180 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.086 100080 Z= 0.224 Angle : 0.637 14.278 134424 Z= 0.324 Chirality : 0.036 0.364 15912 Planarity : 0.003 0.049 17244 Dihedral : 3.181 14.719 13788 Min Nonbonded Distance : 2.118 Molprobity Statistics. All-atom Clashscore : 15.52 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.08 % Favored : 98.92 % Rotamer: Outliers : 3.81 % Allowed : 20.79 % Favored : 75.39 % 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: 2.35 (0.07), residues: 12636 helix: 2.05 (0.05), residues: 10980 sheet: None (None), residues: 0 loop : -1.91 (0.14), residues: 1656 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.021 0.002 TRPGB 105 HIS 0.026 0.001 HIS N 150 PHE 0.034 0.002 PHE I 118 TYR 0.020 0.001 TYRYA 165 ARG 0.012 0.001 ARGNB 194 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 25272 Ramachandran restraints generated. 12636 Oldfield, 0 Emsley, 12636 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 25272 Ramachandran restraints generated. 12636 Oldfield, 0 Emsley, 12636 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 4403 residues out of total 11124 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 390 poor density : 4013 time to evaluate : 8.870 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: JB 35 LYS cc_start: 0.7286 (tptt) cc_final: 0.7060 (tttm) REVERT: JB 130 GLN cc_start: 0.7658 (tp40) cc_final: 0.6898 (tp-100) REVERT: JB 154 GLN cc_start: 0.7917 (tm-30) cc_final: 0.7685 (pp30) REVERT: MB 154 VAL cc_start: 0.8143 (OUTLIER) cc_final: 0.7816 (m) REVERT: A 64 ASN cc_start: 0.7908 (m-40) cc_final: 0.7678 (m110) REVERT: B 163 GLU cc_start: 0.6105 (tp30) cc_final: 0.5664 (tp30) REVERT: B 167 ILE cc_start: 0.5745 (mt) cc_final: 0.5034 (mt) REVERT: C 68 MET cc_start: 0.6266 (mmp) cc_final: 0.6041 (mmm) REVERT: C 134 ASP cc_start: 0.7381 (m-30) cc_final: 0.6965 (m-30) REVERT: D 23 LYS cc_start: 0.7685 (tppp) cc_final: 0.7379 (tppp) REVERT: D 104 ILE cc_start: 0.8261 (tp) cc_final: 0.8052 (tt) REVERT: E 4 MET cc_start: 0.6850 (ttm) cc_final: 0.6588 (ttm) REVERT: E 81 THR cc_start: 0.8160 (m) cc_final: 0.7848 (p) REVERT: E 130 GLN cc_start: 0.7575 (tp40) cc_final: 0.7365 (tp40) REVERT: E 154 GLN cc_start: 0.8377 (tm-30) cc_final: 0.8146 (pp30) REVERT: F 39 GLU cc_start: 0.6978 (tt0) cc_final: 0.6405 (tt0) REVERT: F 90 LYS cc_start: 0.8315 (mmtm) cc_final: 0.7849 (tmtt) REVERT: G 89 THR cc_start: 0.6984 (m) cc_final: 0.6764 (m) REVERT: H 40 ILE cc_start: 0.5037 (mt) cc_final: 0.4677 (mt) REVERT: H 172 ASN cc_start: 0.6771 (OUTLIER) cc_final: 0.5957 (t0) REVERT: L 90 LYS cc_start: 0.8545 (mmtm) cc_final: 0.8130 (tmtt) REVERT: M 71 ARG cc_start: 0.7453 (mmp80) cc_final: 0.6588 (mtm110) REVERT: N 40 ILE cc_start: 0.5184 (mt) cc_final: 0.4853 (mt) REVERT: N 116 GLU cc_start: 0.4479 (pm20) cc_final: 0.4037 (pm20) REVERT: O 111 ILE cc_start: 0.7951 (mm) cc_final: 0.7620 (mm) REVERT: P 29 LYS cc_start: 0.8170 (ttmm) cc_final: 0.7943 (ttmm) REVERT: Q 45 MET cc_start: 0.6268 (mmm) cc_final: 0.5773 (mmp) REVERT: Q 154 GLN cc_start: 0.8170 (tm-30) cc_final: 0.7889 (tm-30) REVERT: S 35 LYS cc_start: 0.7995 (mttt) cc_final: 0.7334 (tptp) REVERT: S 71 ARG cc_start: 0.8034 (mmp80) cc_final: 0.7605 (mmp80) REVERT: S 115 MET cc_start: 0.7506 (tpp) cc_final: 0.6930 (tpt) REVERT: T 116 GLU cc_start: 0.5090 (pm20) cc_final: 0.4861 (pm20) REVERT: V 54 ASN cc_start: 0.7929 (t0) cc_final: 0.7727 (t0) REVERT: W 165 TYR cc_start: 0.7003 (m-80) cc_final: 0.6773 (m-80) REVERT: X 115 MET cc_start: 0.7169 (mmm) cc_final: 0.6779 (mmt) REVERT: Y 19 ILE cc_start: 0.8704 (mt) cc_final: 0.8397 (mt) REVERT: Y 26 GLU cc_start: 0.6577 (mt-10) cc_final: 0.6256 (mt-10) REVERT: Z 8 LEU cc_start: 0.7960 (OUTLIER) cc_final: 0.7457 (tp) REVERT: AA 154 VAL cc_start: 0.7697 (OUTLIER) cc_final: 0.7397 (m) REVERT: BA 132 MET cc_start: 0.7202 (mtp) cc_final: 0.6648 (mtp) REVERT: BA 133 GLU cc_start: 0.7114 (mm-30) cc_final: 0.6818 (mm-30) REVERT: CA 89 MET cc_start: 0.3653 (OUTLIER) cc_final: 0.3431 (ttp) REVERT: EA 77 ASP cc_start: 0.8099 (m-30) cc_final: 0.7783 (m-30) REVERT: EA 172 ASN cc_start: 0.7975 (t0) cc_final: 0.7742 (t0) REVERT: FA 8 LEU cc_start: 0.8582 (OUTLIER) cc_final: 0.8307 (tp) REVERT: FA 56 ILE cc_start: 0.7369 (mm) cc_final: 0.6473 (mm) REVERT: FA 73 ASP cc_start: 0.7004 (m-30) cc_final: 0.6793 (m-30) REVERT: LA 4 MET cc_start: 0.7814 (OUTLIER) cc_final: 0.7249 (ttp) REVERT: LA 140 THR cc_start: 0.6833 (m) cc_final: 0.6416 (t) REVERT: MA 169 ILE cc_start: 0.8015 (mm) cc_final: 0.7671 (mm) REVERT: NA 85 MET cc_start: 0.6333 (mmp) cc_final: 0.6120 (mmp) REVERT: NA 105 THR cc_start: 0.8490 (t) cc_final: 0.8262 (t) REVERT: NA 110 LYS cc_start: 0.7840 (ttmt) cc_final: 0.7512 (ttmm) REVERT: OA 82 ARG cc_start: 0.7005 (mmp80) cc_final: 0.6799 (mmt90) REVERT: OA 116 GLU cc_start: 0.5781 (pm20) cc_final: 0.5578 (pm20) REVERT: PA 53 GLU cc_start: 0.7417 (mm-30) cc_final: 0.7149 (mm-30) REVERT: SA 86 ILE cc_start: 0.7341 (OUTLIER) cc_final: 0.7055 (tp) REVERT: TA 71 ARG cc_start: 0.7966 (mmp80) cc_final: 0.7603 (mtm110) REVERT: TA 100 ASP cc_start: 0.7938 (t0) cc_final: 0.7682 (t0) REVERT: TA 192 LEU cc_start: 0.8115 (mp) cc_final: 0.7427 (tt) REVERT: UA 29 LYS cc_start: 0.6294 (ptpp) cc_final: 0.5911 (ptpp) REVERT: UA 62 GLU cc_start: 0.7175 (tp30) cc_final: 0.6855 (tp30) REVERT: UA 167 ILE cc_start: 0.5897 (mt) cc_final: 0.5458 (mm) REVERT: WA 20 ASN cc_start: 0.7429 (t160) cc_final: 0.7142 (t0) REVERT: WA 145 ASN cc_start: 0.8358 (t0) cc_final: 0.8021 (t0) REVERT: XA 45 MET cc_start: 0.5998 (mmm) cc_final: 0.5704 (mmp) REVERT: XA 115 MET cc_start: 0.7084 (mmt) cc_final: 0.6850 (mmt) REVERT: YA 83 PHE cc_start: 0.5997 (t80) cc_final: 0.5625 (t80) REVERT: AB 35 LYS cc_start: 0.8427 (mptt) cc_final: 0.8192 (mttp) REVERT: CB 23 LYS cc_start: 0.7129 (tppt) cc_final: 0.6886 (ttmm) REVERT: CB 109 ARG cc_start: 0.7613 (OUTLIER) cc_final: 0.7267 (mpp80) REVERT: DB 18 LEU cc_start: 0.8629 (OUTLIER) cc_final: 0.8396 (tt) REVERT: EB 13 VAL cc_start: 0.8895 (t) cc_final: 0.8343 (t) REVERT: FB 35 LYS cc_start: 0.7999 (mttt) cc_final: 0.7474 (tptp) REVERT: FB 71 ARG cc_start: 0.7075 (mtm180) cc_final: 0.6760 (mtm-85) REVERT: FB 100 ASP cc_start: 0.7571 (t0) cc_final: 0.7299 (t0) REVERT: FB 136 MET cc_start: 0.6774 (mmm) cc_final: 0.6074 (mtt) REVERT: FB 150 ASP cc_start: 0.6396 (m-30) cc_final: 0.5789 (m-30) REVERT: LB 111 ILE cc_start: 0.6895 (OUTLIER) cc_final: 0.6557 (mt) REVERT: NB 133 GLU cc_start: 0.7458 (tm-30) cc_final: 0.6674 (tp30) REVERT: QB 24 LEU cc_start: 0.7937 (tt) cc_final: 0.7644 (tt) REVERT: QB 42 ASP cc_start: 0.6915 (t0) cc_final: 0.6503 (t0) REVERT: QB 159 LYS cc_start: 0.8081 (tptp) cc_final: 0.7710 (tptp) REVERT: RB 116 ASP cc_start: 0.6603 (m-30) cc_final: 0.6256 (m-30) REVERT: SB 40 ILE cc_start: 0.5578 (mt) cc_final: 0.5332 (mt) REVERT: SB 149 MET cc_start: 0.4739 (ptm) cc_final: 0.3894 (mtm) REVERT: 02 10 ASN cc_start: 0.7913 (t0) cc_final: 0.7672 (t0) REVERT: 01 10 ARG cc_start: 0.8057 (tpp80) cc_final: 0.7801 (tpp80) REVERT: 01 165 TYR cc_start: 0.7424 (OUTLIER) cc_final: 0.7067 (t80) REVERT: 01 173 TYR cc_start: 0.7189 (OUTLIER) cc_final: 0.6982 (t80) outliers start: 390 outliers final: 197 residues processed: 4158 average time/residue: 0.9085 time to fit residues: 6349.7203 Evaluate side-chains 3835 residues out of total 11124 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 210 poor density : 3625 time to evaluate : 8.388 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain JB residue 8 LEU Chi-restraints excluded: chain JB residue 192 LEU Chi-restraints excluded: chain MB residue 123 GLN Chi-restraints excluded: chain MB residue 154 VAL Chi-restraints excluded: chain A residue 111 ILE Chi-restraints excluded: chain A residue 138 SER Chi-restraints excluded: chain B residue 18 VAL Chi-restraints excluded: chain B residue 40 ILE Chi-restraints excluded: chain C residue 19 SER Chi-restraints excluded: chain C residue 188 LEU Chi-restraints excluded: chain E residue 106 MET Chi-restraints excluded: chain E residue 107 ASN Chi-restraints excluded: chain E residue 143 THR Chi-restraints excluded: chain F residue 76 CYS Chi-restraints excluded: chain F residue 87 GLN Chi-restraints excluded: chain F residue 171 LYS Chi-restraints excluded: chain G residue 4 MET Chi-restraints excluded: chain G residue 88 VAL Chi-restraints excluded: chain G residue 98 SER Chi-restraints excluded: chain G residue 103 LEU Chi-restraints excluded: chain G residue 114 LEU Chi-restraints excluded: chain G residue 136 MET Chi-restraints excluded: chain H residue 154 VAL Chi-restraints excluded: chain H residue 172 ASN Chi-restraints excluded: chain I residue 92 MET Chi-restraints excluded: chain I residue 111 ILE Chi-restraints excluded: chain I residue 138 SER Chi-restraints excluded: chain I residue 158 ASP Chi-restraints excluded: chain J residue 15 LEU Chi-restraints excluded: chain J residue 117 LEU Chi-restraints excluded: chain J residue 124 LEU Chi-restraints excluded: chain J residue 153 SER Chi-restraints excluded: chain L residue 56 VAL Chi-restraints excluded: chain L residue 150 HIS Chi-restraints excluded: chain L residue 154 VAL Chi-restraints excluded: chain M residue 3 ASN Chi-restraints excluded: chain M residue 8 LEU Chi-restraints excluded: chain M residue 83 VAL Chi-restraints excluded: chain M residue 108 LEU Chi-restraints excluded: chain M residue 114 LEU Chi-restraints excluded: chain M residue 142 LEU Chi-restraints excluded: chain N residue 23 LYS Chi-restraints excluded: chain N residue 124 LEU Chi-restraints excluded: chain O residue 53 GLU Chi-restraints excluded: chain O residue 195 LEU Chi-restraints excluded: chain P residue 159 LYS Chi-restraints excluded: chain Q residue 142 LEU Chi-restraints excluded: chain Q residue 147 ASN Chi-restraints excluded: chain R residue 76 CYS Chi-restraints excluded: chain R residue 89 MET Chi-restraints excluded: chain S residue 8 LEU Chi-restraints excluded: chain S residue 111 ILE Chi-restraints excluded: chain S residue 154 GLN Chi-restraints excluded: chain T residue 154 VAL Chi-restraints excluded: chain V residue 53 GLU Chi-restraints excluded: chain V residue 111 ILE Chi-restraints excluded: chain V residue 137 SER Chi-restraints excluded: chain V residue 153 LEU Chi-restraints excluded: chain W residue 57 GLU Chi-restraints excluded: chain W residue 159 LYS Chi-restraints excluded: chain W residue 172 ASN Chi-restraints excluded: chain X residue 27 LYS Chi-restraints excluded: chain X residue 65 PHE Chi-restraints excluded: chain X residue 114 LEU Chi-restraints excluded: chain X residue 147 ASN Chi-restraints excluded: chain X residue 153 LEU Chi-restraints excluded: chain Y residue 18 VAL Chi-restraints excluded: chain Z residue 8 LEU Chi-restraints excluded: chain Z residue 81 THR Chi-restraints excluded: chain Z residue 103 LEU Chi-restraints excluded: chain Z residue 164 LEU Chi-restraints excluded: chain AA residue 117 LEU Chi-restraints excluded: chain AA residue 154 VAL Chi-restraints excluded: chain AA residue 167 ILE Chi-restraints excluded: chain BA residue 91 SER Chi-restraints excluded: chain BA residue 111 ILE Chi-restraints excluded: chain BA residue 114 LEU Chi-restraints excluded: chain BA residue 150 ASP Chi-restraints excluded: chain CA residue 56 VAL Chi-restraints excluded: chain CA residue 89 MET Chi-restraints excluded: chain CA residue 172 ASN Chi-restraints excluded: chain DA residue 20 ARG Chi-restraints excluded: chain DA residue 27 LYS Chi-restraints excluded: chain EA residue 26 GLU Chi-restraints excluded: chain EA residue 62 GLU Chi-restraints excluded: chain EA residue 73 GLU Chi-restraints excluded: chain EA residue 80 LEU Chi-restraints excluded: chain EA residue 175 VAL Chi-restraints excluded: chain FA residue 8 LEU Chi-restraints excluded: chain FA residue 44 ASN Chi-restraints excluded: chain GA residue 35 LYS Chi-restraints excluded: chain GA residue 74 LEU Chi-restraints excluded: chain GA residue 78 LEU Chi-restraints excluded: chain GA residue 154 VAL Chi-restraints excluded: chain HA residue 69 SER Chi-restraints excluded: chain HA residue 98 SER Chi-restraints excluded: chain IA residue 18 VAL Chi-restraints excluded: chain IA residue 29 LYS Chi-restraints excluded: chain IA residue 64 TYR Chi-restraints excluded: chain IA residue 159 LYS Chi-restraints excluded: chain JA residue 41 GLN Chi-restraints excluded: chain JA residue 130 GLN Chi-restraints excluded: chain JA residue 143 THR Chi-restraints excluded: chain KA residue 7 LYS Chi-restraints excluded: chain KA residue 26 GLU Chi-restraints excluded: chain KA residue 44 LEU Chi-restraints excluded: chain KA residue 109 ARG Chi-restraints excluded: chain KA residue 154 VAL Chi-restraints excluded: chain LA residue 4 MET Chi-restraints excluded: chain LA residue 107 ASN Chi-restraints excluded: chain MA residue 154 VAL Chi-restraints excluded: chain NA residue 61 GLN Chi-restraints excluded: chain NA residue 103 LEU Chi-restraints excluded: chain NA residue 115 MET Chi-restraints excluded: chain NA residue 164 LEU Chi-restraints excluded: chain OA residue 18 VAL Chi-restraints excluded: chain OA residue 50 GLU Chi-restraints excluded: chain PA residue 27 LYS Chi-restraints excluded: chain PA residue 97 LYS Chi-restraints excluded: chain QA residue 25 LEU Chi-restraints excluded: chain QA residue 62 GLU Chi-restraints excluded: chain QA residue 117 LEU Chi-restraints excluded: chain QA residue 153 SER Chi-restraints excluded: chain RA residue 107 ASN Chi-restraints excluded: chain RA residue 147 ASN Chi-restraints excluded: chain SA residue 17 LEU Chi-restraints excluded: chain SA residue 24 LEU Chi-restraints excluded: chain SA residue 56 VAL Chi-restraints excluded: chain SA residue 74 LEU Chi-restraints excluded: chain SA residue 86 ILE Chi-restraints excluded: chain SA residue 150 HIS Chi-restraints excluded: chain SA residue 154 VAL Chi-restraints excluded: chain TA residue 8 LEU Chi-restraints excluded: chain TA residue 112 SER Chi-restraints excluded: chain TA residue 142 LEU Chi-restraints excluded: chain TA residue 164 LEU Chi-restraints excluded: chain VA residue 8 LEU Chi-restraints excluded: chain VA residue 19 SER Chi-restraints excluded: chain VA residue 88 VAL Chi-restraints excluded: chain VA residue 138 SER Chi-restraints excluded: chain VA residue 188 LEU Chi-restraints excluded: chain WA residue 44 LEU Chi-restraints excluded: chain XA residue 108 LEU Chi-restraints excluded: chain YA residue 18 VAL Chi-restraints excluded: chain YA residue 56 VAL Chi-restraints excluded: chain YA residue 150 HIS Chi-restraints excluded: chain ZA residue 154 GLN Chi-restraints excluded: chain ZA residue 164 LEU Chi-restraints excluded: chain AB residue 69 MET Chi-restraints excluded: chain AB residue 79 LEU Chi-restraints excluded: chain CB residue 15 LEU Chi-restraints excluded: chain CB residue 28 LYS Chi-restraints excluded: chain CB residue 62 GLU Chi-restraints excluded: chain CB residue 66 VAL Chi-restraints excluded: chain CB residue 78 LEU Chi-restraints excluded: chain CB residue 103 LEU Chi-restraints excluded: chain CB residue 109 ARG Chi-restraints excluded: chain CB residue 154 VAL Chi-restraints excluded: chain CB residue 159 LYS Chi-restraints excluded: chain DB residue 17 GLU Chi-restraints excluded: chain DB residue 18 LEU Chi-restraints excluded: chain DB residue 27 LYS Chi-restraints excluded: chain DB residue 66 LEU Chi-restraints excluded: chain DB residue 114 LEU Chi-restraints excluded: chain DB residue 137 SER Chi-restraints excluded: chain DB residue 142 LEU Chi-restraints excluded: chain EB residue 18 VAL Chi-restraints excluded: chain EB residue 20 ASN Chi-restraints excluded: chain EB residue 26 GLU Chi-restraints excluded: chain EB residue 150 HIS Chi-restraints excluded: chain EB residue 154 VAL Chi-restraints excluded: chain FB residue 8 LEU Chi-restraints excluded: chain FB residue 117 LYS Chi-restraints excluded: chain FB residue 124 THR Chi-restraints excluded: chain FB residue 143 THR Chi-restraints excluded: chain GB residue 50 GLU Chi-restraints excluded: chain GB residue 56 VAL Chi-restraints excluded: chain GB residue 154 VAL Chi-restraints excluded: chain HB residue 111 ILE Chi-restraints excluded: chain HB residue 138 SER Chi-restraints excluded: chain IB residue 63 ASP Chi-restraints excluded: chain IB residue 161 LEU Chi-restraints excluded: chain LB residue 98 SER Chi-restraints excluded: chain LB residue 111 ILE Chi-restraints excluded: chain LB residue 141 THR Chi-restraints excluded: chain LB residue 142 LEU Chi-restraints excluded: chain KB residue 25 LEU Chi-restraints excluded: chain KB residue 26 GLU Chi-restraints excluded: chain NB residue 78 ARG Chi-restraints excluded: chain NB residue 111 ILE Chi-restraints excluded: chain NB residue 114 LEU Chi-restraints excluded: chain NB residue 137 SER Chi-restraints excluded: chain OB residue 18 VAL Chi-restraints excluded: chain OB residue 40 ILE Chi-restraints excluded: chain OB residue 159 LYS Chi-restraints excluded: chain PB residue 20 ARG Chi-restraints excluded: chain QB residue 43 TYR Chi-restraints excluded: chain QB residue 74 LEU Chi-restraints excluded: chain QB residue 153 SER Chi-restraints excluded: chain QB residue 154 VAL Chi-restraints excluded: chain RB residue 98 SER Chi-restraints excluded: chain RB residue 111 ILE Chi-restraints excluded: chain RB residue 114 LEU Chi-restraints excluded: chain RB residue 117 LYS Chi-restraints excluded: chain SB residue 18 VAL Chi-restraints excluded: chain SB residue 66 VAL Chi-restraints excluded: chain SB residue 150 HIS Chi-restraints excluded: chain 02 residue 188 LEU Chi-restraints excluded: chain 01 residue 165 TYR Chi-restraints excluded: chain 01 residue 173 TYR Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1260 random chunks: chunk 1132 optimal weight: 1.9990 chunk 861 optimal weight: 7.9990 chunk 594 optimal weight: 30.0000 chunk 126 optimal weight: 9.9990 chunk 547 optimal weight: 8.9990 chunk 769 optimal weight: 30.0000 chunk 1150 optimal weight: 50.0000 chunk 1217 optimal weight: 0.0670 chunk 601 optimal weight: 1.9990 chunk 1090 optimal weight: 2.9990 chunk 328 optimal weight: 7.9990 overall best weight: 3.0126 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: JB 146 GLN MB 87 GLN B 172 ASN C 10 ASN C 60 ASN ** E 41 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 51 HIS ** F 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 61 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 154 GLN ** I 7 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 148 GLN K 51 HIS K 61 GLN K 107 ASN ** K 131 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 148 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 44 ASN ** N 123 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 80 GLN Q 148 GLN Q 190 GLN ** R 20 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 58 HIS ** R 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 60 ASN ** W 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** X 80 GLN ** X 148 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 20 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 111 GLN AA 150 HIS DA 7 HIS DA 60 ASN DA 148 GLN DA 154 GLN EA 14 ASN EA 172 ASN EA 174 ASN FA 41 GLN ** FA 121 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** HA 58 GLN HA 61 GLN HA 121 GLN KA 20 ASN ** KA 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** LA 41 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** LA 51 HIS LA 131 GLN ** MA 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** NA 44 ASN NA 64 ASN ** OA 34 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** PA 7 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** QA 123 GLN ** QA 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** SA 150 HIS TA 60 ASN ** VA 131 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** WA 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** XA 51 HIS ** YA 123 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** YA 150 HIS YA 174 ASN ZA 128 GLN ** CB 20 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** DB 51 HIS EB 150 HIS EB 172 ASN FB 41 GLN HB 7 HIS ** HB 131 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** LB 131 GLN LB 148 GLN ** KB 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** NB 61 GLN ** OB 20 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** PB 60 ASN PB 131 GLN RB 128 GLN ** SB 145 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** SB 150 HIS ** 02 7 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 02 60 ASN 01 20 ASN Total number of N/Q/H flips: 57 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7451 moved from start: 0.9323 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.171 100080 Z= 0.317 Angle : 0.760 20.887 134424 Z= 0.395 Chirality : 0.040 0.274 15912 Planarity : 0.005 0.106 17244 Dihedral : 3.649 30.387 13788 Min Nonbonded Distance : 2.059 Molprobity Statistics. All-atom Clashscore : 15.32 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.27 % Favored : 98.73 % Rotamer: Outliers : 4.89 % Allowed : 21.65 % Favored : 73.46 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.01 % 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: 2.09 (0.07), residues: 12636 helix: 1.78 (0.05), residues: 10944 sheet: None (None), residues: 0 loop : -1.15 (0.14), residues: 1692 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.032 0.003 TRPOB 105 HIS 0.029 0.002 HIS L 150 PHE 0.029 0.002 PHE M 118 TYR 0.057 0.002 TYRAA 165 ARG 0.017 0.001 ARG G 49 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 25272 Ramachandran restraints generated. 12636 Oldfield, 0 Emsley, 12636 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 25272 Ramachandran restraints generated. 12636 Oldfield, 0 Emsley, 12636 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 5380 residues out of total 11124 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 500 poor density : 4880 time to evaluate : 8.917 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: JB 35 LYS cc_start: 0.7745 (tptt) cc_final: 0.7430 (tptm) REVERT: JB 41 GLN cc_start: 0.7901 (pp30) cc_final: 0.7651 (pp30) REVERT: JB 71 ARG cc_start: 0.7173 (mtm180) cc_final: 0.6801 (mtm-85) REVERT: JB 92 MET cc_start: 0.8357 (mmm) cc_final: 0.8100 (mmm) REVERT: JB 128 GLN cc_start: 0.9089 (tm-30) cc_final: 0.8859 (tt0) REVERT: JB 130 GLN cc_start: 0.7867 (tp40) cc_final: 0.7154 (tp-100) REVERT: JB 132 MET cc_start: 0.8405 (tpp) cc_final: 0.8106 (tpp) REVERT: JB 155 GLU cc_start: 0.8513 (tm-30) cc_final: 0.8257 (pp20) REVERT: MB 7 LYS cc_start: 0.8076 (mmmm) cc_final: 0.7817 (mmmm) REVERT: MB 51 ARG cc_start: 0.7812 (OUTLIER) cc_final: 0.7172 (tpp-160) REVERT: MB 87 GLN cc_start: 0.8013 (pt0) cc_final: 0.7680 (tt0) REVERT: A 132 MET cc_start: 0.7822 (tpt) cc_final: 0.7475 (mmm) REVERT: B 75 TYR cc_start: 0.7547 (m-10) cc_final: 0.7316 (m-10) REVERT: B 172 ASN cc_start: 0.8011 (OUTLIER) cc_final: 0.7808 (t0) REVERT: E 81 THR cc_start: 0.8902 (m) cc_final: 0.8613 (p) REVERT: E 128 GLN cc_start: 0.8966 (tm-30) cc_final: 0.8494 (tt0) REVERT: G 89 THR cc_start: 0.8451 (m) cc_final: 0.8162 (m) REVERT: G 100 ASP cc_start: 0.7744 (t0) cc_final: 0.7510 (t0) REVERT: G 163 ASP cc_start: 0.7635 (t0) cc_final: 0.7397 (m-30) REVERT: H 16 ARG cc_start: 0.7682 (mmt90) cc_final: 0.7480 (mmt90) REVERT: H 20 ASN cc_start: 0.8207 (m-40) cc_final: 0.7871 (m-40) REVERT: H 27 LYS cc_start: 0.8069 (mmtp) cc_final: 0.7671 (mttp) REVERT: H 82 ARG cc_start: 0.6834 (mmp80) cc_final: 0.6496 (mmt90) REVERT: I 68 MET cc_start: 0.7147 (mmp) cc_final: 0.6923 (mmm) REVERT: I 100 ASP cc_start: 0.7782 (OUTLIER) cc_final: 0.7512 (m-30) REVERT: J 16 ARG cc_start: 0.8202 (tpp80) cc_final: 0.7939 (mtm-85) REVERT: J 59 ILE cc_start: 0.8138 (pt) cc_final: 0.7337 (pt) REVERT: J 104 ILE cc_start: 0.8955 (mm) cc_final: 0.8619 (mm) REVERT: K 32 GLU cc_start: 0.8184 (mm-30) cc_final: 0.7950 (mm-30) REVERT: K 85 MET cc_start: 0.7804 (mmp) cc_final: 0.7417 (mmp) REVERT: K 133 GLU cc_start: 0.7194 (tp30) cc_final: 0.6793 (tp30) REVERT: L 154 VAL cc_start: 0.8937 (OUTLIER) cc_final: 0.8608 (m) REVERT: M 56 ILE cc_start: 0.8892 (OUTLIER) cc_final: 0.8427 (mm) REVERT: M 71 ARG cc_start: 0.8047 (mmp80) cc_final: 0.7515 (mtm110) REVERT: M 106 MET cc_start: 0.6986 (tmm) cc_final: 0.6642 (tmm) REVERT: M 110 LYS cc_start: 0.9187 (tptm) cc_final: 0.8925 (tttm) REVERT: M 156 MET cc_start: 0.5722 (ttt) cc_final: 0.5299 (ttt) REVERT: N 43 TYR cc_start: 0.6238 (m-80) cc_final: 0.6000 (m-80) REVERT: O 130 GLN cc_start: 0.7530 (tm-30) cc_final: 0.7209 (tm-30) REVERT: P 20 ASN cc_start: 0.8068 (m-40) cc_final: 0.7864 (m110) REVERT: P 92 LEU cc_start: 0.8062 (pp) cc_final: 0.7843 (pp) REVERT: Q 13 PHE cc_start: 0.8816 (t80) cc_final: 0.8585 (t80) REVERT: Q 81 THR cc_start: 0.8925 (m) cc_final: 0.8654 (p) REVERT: Q 85 MET cc_start: 0.8377 (mmm) cc_final: 0.8163 (mmm) REVERT: Q 191 ARG cc_start: 0.8226 (ptp-170) cc_final: 0.7915 (ptp-170) REVERT: S 117 LYS cc_start: 0.8963 (tptm) cc_final: 0.8572 (tptm) REVERT: S 156 MET cc_start: 0.7074 (mmm) cc_final: 0.6850 (mmm) REVERT: T 89 MET cc_start: 0.5663 (mmp) cc_final: 0.5042 (tpt) REVERT: T 124 LEU cc_start: 0.6767 (OUTLIER) cc_final: 0.6516 (mt) REVERT: V 45 MET cc_start: 0.7606 (mmm) cc_final: 0.7392 (tpp) REVERT: V 54 ASN cc_start: 0.8348 (t0) cc_final: 0.8029 (t0) REVERT: V 110 LYS cc_start: 0.7860 (OUTLIER) cc_final: 0.7511 (mttp) REVERT: W 69 MET cc_start: 0.7192 (ptp) cc_final: 0.6879 (ptp) REVERT: W 145 ASN cc_start: 0.7685 (t0) cc_final: 0.6854 (t0) REVERT: X 8 LEU cc_start: 0.8493 (tp) cc_final: 0.8270 (tp) REVERT: X 37 GLU cc_start: 0.5498 (mm-30) cc_final: 0.5173 (mm-30) REVERT: Y 19 ILE cc_start: 0.9099 (mt) cc_final: 0.8812 (mt) REVERT: Y 26 GLU cc_start: 0.7378 (mt-10) cc_final: 0.7165 (mt-10) REVERT: Z 56 ILE cc_start: 0.8796 (mm) cc_final: 0.7918 (mm) REVERT: AA 72 LEU cc_start: 0.8757 (tp) cc_final: 0.8416 (tp) REVERT: AA 164 ARG cc_start: 0.7675 (ptp-110) cc_final: 0.7265 (ptp-170) REVERT: BA 45 MET cc_start: 0.6411 (mmm) cc_final: 0.5773 (mmm) REVERT: BA 151 MET cc_start: 0.7951 (mmt) cc_final: 0.7746 (mmt) REVERT: FA 66 LEU cc_start: 0.9131 (OUTLIER) cc_final: 0.8843 (mp) REVERT: FA 71 ARG cc_start: 0.6989 (mtm180) cc_final: 0.6499 (mtm-85) REVERT: FA 133 GLU cc_start: 0.6218 (pp20) cc_final: 0.5883 (pp20) REVERT: HA 65 PHE cc_start: 0.8520 (m-80) cc_final: 0.8253 (m-80) REVERT: IA 35 LYS cc_start: 0.8398 (mttp) cc_final: 0.8159 (mttt) REVERT: IA 38 LYS cc_start: 0.7723 (tppt) cc_final: 0.7389 (mmpt) REVERT: IA 118 LYS cc_start: 0.8020 (tppp) cc_final: 0.7530 (tppt) REVERT: JA 42 LYS cc_start: 0.8595 (mtmt) cc_final: 0.8312 (mtmt) REVERT: KA 20 ASN cc_start: 0.8784 (t0) cc_final: 0.8440 (t0) REVERT: KA 69 MET cc_start: 0.7851 (ptp) cc_final: 0.7477 (mtm) REVERT: KA 165 TYR cc_start: 0.7786 (OUTLIER) cc_final: 0.7570 (t80) REVERT: LA 4 MET cc_start: 0.7845 (OUTLIER) cc_final: 0.7551 (tpp) REVERT: LA 24 LYS cc_start: 0.8336 (tmmt) cc_final: 0.8022 (tmmt) REVERT: LA 128 GLN cc_start: 0.8894 (tm-30) cc_final: 0.8568 (tt0) REVERT: LA 148 GLN cc_start: 0.8075 (tt0) cc_final: 0.7773 (tt0) REVERT: MA 149 MET cc_start: 0.7881 (mmm) cc_final: 0.7653 (mmm) REVERT: NA 56 ILE cc_start: 0.8630 (OUTLIER) cc_final: 0.8423 (mm) REVERT: NA 73 ASP cc_start: 0.7603 (m-30) cc_final: 0.7360 (m-30) REVERT: NA 110 LYS cc_start: 0.8755 (ttmt) cc_final: 0.8537 (ttmm) REVERT: NA 122 PHE cc_start: 0.8670 (m-80) cc_final: 0.8396 (m-80) REVERT: NA 136 MET cc_start: 0.8236 (mpp) cc_final: 0.7781 (mpp) REVERT: OA 73 GLU cc_start: 0.7491 (tt0) cc_final: 0.7260 (tt0) REVERT: PA 68 MET cc_start: 0.7032 (mmm) cc_final: 0.6408 (mtp) REVERT: PA 132 MET cc_start: 0.6377 (mtp) cc_final: 0.6055 (mtp) REVERT: QA 42 ASP cc_start: 0.8057 (t0) cc_final: 0.7840 (t0) REVERT: TA 10 ASN cc_start: 0.8697 (m-40) cc_final: 0.8442 (m-40) REVERT: TA 80 GLN cc_start: 0.8645 (tm-30) cc_final: 0.8332 (tm-30) REVERT: UA 62 GLU cc_start: 0.7663 (tp30) cc_final: 0.7455 (tp30) REVERT: UA 118 LYS cc_start: 0.8206 (tppt) cc_final: 0.7311 (tppt) REVERT: UA 146 ASP cc_start: 0.7483 (p0) cc_final: 0.7177 (p0) REVERT: VA 130 GLN cc_start: 0.7021 (OUTLIER) cc_final: 0.6751 (tt0) REVERT: WA 20 ASN cc_start: 0.7993 (t160) cc_final: 0.7651 (t160) REVERT: WA 63 ASP cc_start: 0.7557 (p0) cc_final: 0.7351 (p0) REVERT: WA 118 LYS cc_start: 0.7980 (mmmm) cc_final: 0.7648 (ttmm) REVERT: XA 4 MET cc_start: 0.8227 (tpp) cc_final: 0.7934 (tpp) REVERT: XA 119 GLU cc_start: 0.5917 (mm-30) cc_final: 0.5698 (mm-30) REVERT: YA 38 LYS cc_start: 0.8412 (ttmm) cc_final: 0.8169 (ttmm) REVERT: YA 39 GLU cc_start: 0.8017 (mm-30) cc_final: 0.7805 (mp0) REVERT: YA 75 TYR cc_start: 0.7984 (m-10) cc_final: 0.7724 (m-80) REVERT: AB 118 LYS cc_start: 0.8199 (tppt) cc_final: 0.7255 (tppt) REVERT: BB 58 GLN cc_start: 0.7289 (mm-40) cc_final: 0.6657 (mm-40) REVERT: BB 68 MET cc_start: 0.7192 (mmm) cc_final: 0.6390 (mtp) REVERT: BB 132 MET cc_start: 0.6860 (mtp) cc_final: 0.6132 (mtp) REVERT: CB 16 ARG cc_start: 0.8204 (tpp80) cc_final: 0.7808 (mtm-85) REVERT: CB 24 LEU cc_start: 0.8010 (mt) cc_final: 0.7627 (mt) REVERT: CB 109 ARG cc_start: 0.8364 (OUTLIER) cc_final: 0.8070 (mpt180) REVERT: DB 121 GLN cc_start: 0.7748 (mt0) cc_final: 0.7481 (mt0) REVERT: DB 154 GLN cc_start: 0.8462 (tm-30) cc_final: 0.8216 (pp30) REVERT: DB 191 ARG cc_start: 0.7895 (ptp-170) cc_final: 0.7680 (ptp-170) REVERT: EB 9 GLU cc_start: 0.7776 (tp30) cc_final: 0.7456 (tp30) REVERT: EB 10 ARG cc_start: 0.8709 (tpt-90) cc_final: 0.8366 (ttt90) REVERT: EB 13 VAL cc_start: 0.9420 (t) cc_final: 0.9019 (t) REVERT: EB 22 LEU cc_start: 0.9221 (mt) cc_final: 0.8921 (mt) REVERT: FB 54 ASN cc_start: 0.8505 (t0) cc_final: 0.8300 (t0) REVERT: FB 71 ARG cc_start: 0.7361 (mtm180) cc_final: 0.6878 (mtp180) REVERT: FB 128 GLN cc_start: 0.9031 (tm-30) cc_final: 0.8650 (tt0) REVERT: GB 118 LYS cc_start: 0.8445 (tptt) cc_final: 0.7972 (tppt) REVERT: HB 4 MET cc_start: 0.6992 (ttm) cc_final: 0.6733 (tpp) REVERT: HB 45 MET cc_start: 0.7417 (mmp) cc_final: 0.7041 (mmm) REVERT: HB 80 GLN cc_start: 0.7021 (tp-100) cc_final: 0.6700 (tp-100) REVERT: HB 85 MET cc_start: 0.7701 (mmt) cc_final: 0.7316 (mmm) REVERT: HB 134 ASP cc_start: 0.6917 (m-30) cc_final: 0.6568 (m-30) REVERT: IB 27 LYS cc_start: 0.8016 (tppp) cc_final: 0.7713 (ttmm) REVERT: LB 8 LEU cc_start: 0.8790 (tp) cc_final: 0.8223 (tp) REVERT: LB 42 LYS cc_start: 0.8542 (mtmt) cc_final: 0.8329 (mtmt) REVERT: NB 54 ASN cc_start: 0.8442 (t0) cc_final: 0.8166 (t0) REVERT: NB 133 GLU cc_start: 0.7247 (OUTLIER) cc_final: 0.6707 (mm-30) REVERT: NB 135 THR cc_start: 0.7801 (OUTLIER) cc_final: 0.6122 (m) REVERT: PB 109 GLU cc_start: 0.7460 (mt-10) cc_final: 0.7176 (mt-10) REVERT: QB 9 GLU cc_start: 0.7626 (tp30) cc_final: 0.7389 (tp30) REVERT: QB 20 ASN cc_start: 0.8787 (t0) cc_final: 0.8322 (t0) REVERT: RB 33 LYS cc_start: 0.7034 (mtpp) cc_final: 0.6512 (mtpp) REVERT: SB 20 ASN cc_start: 0.8231 (m-40) cc_final: 0.7786 (m110) REVERT: 02 68 MET cc_start: 0.6964 (mmm) cc_final: 0.6634 (mmm) REVERT: 02 116 ASP cc_start: 0.8005 (m-30) cc_final: 0.7768 (m-30) REVERT: 01 38 LYS cc_start: 0.8320 (ttmt) cc_final: 0.8105 (ttmt) REVERT: 01 59 ILE cc_start: 0.8124 (pt) cc_final: 0.7819 (pt) REVERT: 01 63 ASP cc_start: 0.7169 (m-30) cc_final: 0.6948 (m-30) REVERT: 01 173 TYR cc_start: 0.7535 (OUTLIER) cc_final: 0.7151 (t80) outliers start: 500 outliers final: 241 residues processed: 5087 average time/residue: 0.9264 time to fit residues: 7861.5809 Evaluate side-chains 4356 residues out of total 11124 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 257 poor density : 4099 time to evaluate : 10.277 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain JB residue 8 LEU Chi-restraints excluded: chain JB residue 66 LEU Chi-restraints excluded: chain JB residue 81 THR Chi-restraints excluded: chain JB residue 107 ASN Chi-restraints excluded: chain JB residue 124 THR Chi-restraints excluded: chain JB residue 192 LEU Chi-restraints excluded: chain MB residue 51 ARG Chi-restraints excluded: chain MB residue 123 GLN Chi-restraints excluded: chain A residue 53 GLU Chi-restraints excluded: chain A residue 114 LEU Chi-restraints excluded: chain A residue 129 THR Chi-restraints excluded: chain A residue 138 SER Chi-restraints excluded: chain B residue 149 MET Chi-restraints excluded: chain B residue 159 LYS Chi-restraints excluded: chain B residue 172 ASN Chi-restraints excluded: chain C residue 188 LEU Chi-restraints excluded: chain D residue 22 LEU Chi-restraints excluded: chain D residue 86 ILE Chi-restraints excluded: chain E residue 38 LYS Chi-restraints excluded: chain E residue 107 ASN Chi-restraints excluded: chain E residue 135 THR Chi-restraints excluded: chain E residue 146 GLN Chi-restraints excluded: chain E residue 190 GLN Chi-restraints excluded: chain F residue 174 ASN Chi-restraints excluded: chain G residue 4 MET Chi-restraints excluded: chain G residue 56 ILE Chi-restraints excluded: chain G residue 98 SER Chi-restraints excluded: chain G residue 136 MET Chi-restraints excluded: chain G residue 154 GLN Chi-restraints excluded: chain G residue 187 GLU Chi-restraints excluded: chain H residue 66 VAL Chi-restraints excluded: chain H residue 149 MET Chi-restraints excluded: chain H residue 159 LYS Chi-restraints excluded: chain H residue 162 VAL Chi-restraints excluded: chain I residue 100 ASP Chi-restraints excluded: chain J residue 66 VAL Chi-restraints excluded: chain J residue 124 LEU Chi-restraints excluded: chain J residue 159 LYS Chi-restraints excluded: chain K residue 61 GLN Chi-restraints excluded: chain K residue 81 THR Chi-restraints excluded: chain K residue 141 THR Chi-restraints excluded: chain K residue 143 THR Chi-restraints excluded: chain L residue 56 VAL Chi-restraints excluded: chain L residue 154 VAL Chi-restraints excluded: chain L residue 165 TYR Chi-restraints excluded: chain M residue 3 ASN Chi-restraints excluded: chain M residue 56 ILE Chi-restraints excluded: chain M residue 79 VAL Chi-restraints excluded: chain M residue 83 VAL Chi-restraints excluded: chain M residue 85 MET Chi-restraints excluded: chain M residue 88 VAL Chi-restraints excluded: chain M residue 98 SER Chi-restraints excluded: chain M residue 142 LEU Chi-restraints excluded: chain N residue 66 VAL Chi-restraints excluded: chain N residue 150 HIS Chi-restraints excluded: chain O residue 188 LEU Chi-restraints excluded: chain O residue 195 LEU Chi-restraints excluded: chain P residue 23 LYS Chi-restraints excluded: chain P residue 24 LEU Chi-restraints excluded: chain P residue 159 LYS Chi-restraints excluded: chain Q residue 141 THR Chi-restraints excluded: chain Q residue 142 LEU Chi-restraints excluded: chain Q residue 190 GLN Chi-restraints excluded: chain R residue 89 MET Chi-restraints excluded: chain R residue 165 TYR Chi-restraints excluded: chain S residue 3 ASN Chi-restraints excluded: chain S residue 98 SER Chi-restraints excluded: chain S residue 111 ILE Chi-restraints excluded: chain S residue 124 THR Chi-restraints excluded: chain S residue 129 THR Chi-restraints excluded: chain S residue 164 LEU Chi-restraints excluded: chain T residue 40 ILE Chi-restraints excluded: chain T residue 124 LEU Chi-restraints excluded: chain T residue 150 HIS Chi-restraints excluded: chain V residue 110 LYS Chi-restraints excluded: chain V residue 114 LEU Chi-restraints excluded: chain V residue 117 LYS Chi-restraints excluded: chain V residue 136 MET Chi-restraints excluded: chain V residue 137 SER Chi-restraints excluded: chain V residue 138 SER Chi-restraints excluded: chain V residue 153 LEU Chi-restraints excluded: chain W residue 159 LYS Chi-restraints excluded: chain X residue 65 PHE Chi-restraints excluded: chain X residue 114 LEU Chi-restraints excluded: chain X residue 139 THR Chi-restraints excluded: chain Y residue 150 HIS Chi-restraints excluded: chain Y residue 166 LEU Chi-restraints excluded: chain Z residue 81 THR Chi-restraints excluded: chain Z residue 103 LEU Chi-restraints excluded: chain Z residue 124 THR Chi-restraints excluded: chain Z residue 134 ASP Chi-restraints excluded: chain Z residue 147 ASN Chi-restraints excluded: chain Z residue 164 LEU Chi-restraints excluded: chain AA residue 124 LEU Chi-restraints excluded: chain AA residue 150 HIS Chi-restraints excluded: chain BA residue 44 ASN Chi-restraints excluded: chain BA residue 85 MET Chi-restraints excluded: chain BA residue 89 THR Chi-restraints excluded: chain BA residue 111 ILE Chi-restraints excluded: chain BA residue 115 MET Chi-restraints excluded: chain BA residue 124 THR Chi-restraints excluded: chain CA residue 56 VAL Chi-restraints excluded: chain CA residue 64 TYR Chi-restraints excluded: chain DA residue 20 ARG Chi-restraints excluded: chain EA residue 25 LEU Chi-restraints excluded: chain EA residue 26 GLU Chi-restraints excluded: chain EA residue 73 GLU Chi-restraints excluded: chain EA residue 80 LEU Chi-restraints excluded: chain EA residue 96 LEU Chi-restraints excluded: chain EA residue 153 SER Chi-restraints excluded: chain FA residue 66 LEU Chi-restraints excluded: chain FA residue 81 THR Chi-restraints excluded: chain FA residue 124 THR Chi-restraints excluded: chain FA residue 147 ASN Chi-restraints excluded: chain GA residue 60 ILE Chi-restraints excluded: chain GA residue 78 LEU Chi-restraints excluded: chain GA residue 154 VAL Chi-restraints excluded: chain HA residue 44 ASN Chi-restraints excluded: chain HA residue 61 GLN Chi-restraints excluded: chain HA residue 68 MET Chi-restraints excluded: chain HA residue 89 THR Chi-restraints excluded: chain HA residue 98 SER Chi-restraints excluded: chain HA residue 111 ILE Chi-restraints excluded: chain HA residue 188 LEU Chi-restraints excluded: chain IA residue 29 LYS Chi-restraints excluded: chain IA residue 56 VAL Chi-restraints excluded: chain IA residue 64 TYR Chi-restraints excluded: chain IA residue 66 VAL Chi-restraints excluded: chain IA residue 159 LYS Chi-restraints excluded: chain JA residue 17 GLU Chi-restraints excluded: chain JA residue 143 THR Chi-restraints excluded: chain KA residue 7 LYS Chi-restraints excluded: chain KA residue 15 LEU Chi-restraints excluded: chain KA residue 26 GLU Chi-restraints excluded: chain KA residue 32 LEU Chi-restraints excluded: chain KA residue 44 LEU Chi-restraints excluded: chain KA residue 109 ARG Chi-restraints excluded: chain KA residue 153 SER Chi-restraints excluded: chain KA residue 154 VAL Chi-restraints excluded: chain KA residue 165 TYR Chi-restraints excluded: chain LA residue 4 MET Chi-restraints excluded: chain LA residue 107 ASN Chi-restraints excluded: chain LA residue 132 MET Chi-restraints excluded: chain LA residue 142 LEU Chi-restraints excluded: chain LA residue 147 ASN Chi-restraints excluded: chain MA residue 76 CYS Chi-restraints excluded: chain MA residue 154 VAL Chi-restraints excluded: chain NA residue 56 ILE Chi-restraints excluded: chain NA residue 61 GLN Chi-restraints excluded: chain NA residue 114 LEU Chi-restraints excluded: chain NA residue 129 THR Chi-restraints excluded: chain OA residue 18 VAL Chi-restraints excluded: chain OA residue 40 ILE Chi-restraints excluded: chain OA residue 50 GLU Chi-restraints excluded: chain OA residue 64 TYR Chi-restraints excluded: chain OA residue 149 MET Chi-restraints excluded: chain OA residue 162 VAL Chi-restraints excluded: chain PA residue 97 LYS Chi-restraints excluded: chain QA residue 7 LYS Chi-restraints excluded: chain QA residue 17 LEU Chi-restraints excluded: chain QA residue 165 TYR Chi-restraints excluded: chain RA residue 107 ASN Chi-restraints excluded: chain RA residue 129 THR Chi-restraints excluded: chain RA residue 147 ASN Chi-restraints excluded: chain SA residue 24 LEU Chi-restraints excluded: chain SA residue 109 ARG Chi-restraints excluded: chain TA residue 44 ASN Chi-restraints excluded: chain TA residue 89 THR Chi-restraints excluded: chain TA residue 142 LEU Chi-restraints excluded: chain TA residue 164 LEU Chi-restraints excluded: chain TA residue 188 LEU Chi-restraints excluded: chain UA residue 154 VAL Chi-restraints excluded: chain UA residue 162 VAL Chi-restraints excluded: chain VA residue 19 SER Chi-restraints excluded: chain VA residue 130 GLN Chi-restraints excluded: chain VA residue 138 SER Chi-restraints excluded: chain VA residue 188 LEU Chi-restraints excluded: chain WA residue 15 LEU Chi-restraints excluded: chain WA residue 24 LEU Chi-restraints excluded: chain WA residue 44 LEU Chi-restraints excluded: chain YA residue 18 VAL Chi-restraints excluded: chain YA residue 26 GLU Chi-restraints excluded: chain YA residue 78 LEU Chi-restraints excluded: chain YA residue 150 HIS Chi-restraints excluded: chain ZA residue 56 ILE Chi-restraints excluded: chain ZA residue 89 THR Chi-restraints excluded: chain ZA residue 126 ASP Chi-restraints excluded: chain ZA residue 129 THR Chi-restraints excluded: chain ZA residue 154 GLN Chi-restraints excluded: chain ZA residue 164 LEU Chi-restraints excluded: chain AB residue 69 MET Chi-restraints excluded: chain BB residue 138 SER Chi-restraints excluded: chain BB residue 150 ASP Chi-restraints excluded: chain CB residue 30 THR Chi-restraints excluded: chain CB residue 66 VAL Chi-restraints excluded: chain CB residue 86 ILE Chi-restraints excluded: chain CB residue 109 ARG Chi-restraints excluded: chain CB residue 117 LEU Chi-restraints excluded: chain CB residue 154 VAL Chi-restraints excluded: chain CB residue 159 LYS Chi-restraints excluded: chain DB residue 17 GLU Chi-restraints excluded: chain DB residue 114 LEU Chi-restraints excluded: chain DB residue 137 SER Chi-restraints excluded: chain DB residue 142 LEU Chi-restraints excluded: chain DB residue 143 THR Chi-restraints excluded: chain EB residue 18 VAL Chi-restraints excluded: chain EB residue 25 LEU Chi-restraints excluded: chain EB residue 26 GLU Chi-restraints excluded: chain EB residue 150 HIS Chi-restraints excluded: chain EB residue 153 SER Chi-restraints excluded: chain FB residue 8 LEU Chi-restraints excluded: chain FB residue 81 THR Chi-restraints excluded: chain FB residue 111 ILE Chi-restraints excluded: chain FB residue 124 THR Chi-restraints excluded: chain GB residue 38 LYS Chi-restraints excluded: chain GB residue 50 GLU Chi-restraints excluded: chain GB residue 56 VAL Chi-restraints excluded: chain HB residue 53 GLU Chi-restraints excluded: chain HB residue 111 ILE Chi-restraints excluded: chain HB residue 129 THR Chi-restraints excluded: chain HB residue 138 SER Chi-restraints excluded: chain HB residue 188 LEU Chi-restraints excluded: chain IB residue 63 ASP Chi-restraints excluded: chain IB residue 120 VAL Chi-restraints excluded: chain IB residue 159 LYS Chi-restraints excluded: chain IB residue 161 LEU Chi-restraints excluded: chain LB residue 4 MET Chi-restraints excluded: chain LB residue 140 THR Chi-restraints excluded: chain LB residue 141 THR Chi-restraints excluded: chain LB residue 142 LEU Chi-restraints excluded: chain LB residue 143 THR Chi-restraints excluded: chain KB residue 18 VAL Chi-restraints excluded: chain KB residue 26 GLU Chi-restraints excluded: chain KB residue 30 THR Chi-restraints excluded: chain NB residue 4 MET Chi-restraints excluded: chain NB residue 53 GLU Chi-restraints excluded: chain NB residue 114 LEU Chi-restraints excluded: chain NB residue 133 GLU Chi-restraints excluded: chain NB residue 135 THR Chi-restraints excluded: chain OB residue 30 THR Chi-restraints excluded: chain OB residue 40 ILE Chi-restraints excluded: chain OB residue 60 ILE Chi-restraints excluded: chain PB residue 20 ARG Chi-restraints excluded: chain QB residue 43 TYR Chi-restraints excluded: chain QB residue 153 SER Chi-restraints excluded: chain QB residue 154 VAL Chi-restraints excluded: chain QB residue 165 TYR Chi-restraints excluded: chain RB residue 53 GLU Chi-restraints excluded: chain RB residue 81 THR Chi-restraints excluded: chain RB residue 91 SER Chi-restraints excluded: chain RB residue 98 SER Chi-restraints excluded: chain RB residue 114 LEU Chi-restraints excluded: chain RB residue 117 LYS Chi-restraints excluded: chain SB residue 150 HIS Chi-restraints excluded: chain 02 residue 66 LEU Chi-restraints excluded: chain 02 residue 188 LEU Chi-restraints excluded: chain 01 residue 173 TYR Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1260 random chunks: chunk 1014 optimal weight: 0.5980 chunk 691 optimal weight: 6.9990 chunk 17 optimal weight: 0.9980 chunk 906 optimal weight: 7.9990 chunk 502 optimal weight: 0.9980 chunk 1039 optimal weight: 6.9990 chunk 841 optimal weight: 10.0000 chunk 1 optimal weight: 5.9990 chunk 621 optimal weight: 0.9990 chunk 1093 optimal weight: 5.9990 chunk 307 optimal weight: 0.9980 overall best weight: 0.9182 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** JB 61 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** JB 148 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** MB 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 20 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 172 ASN C 44 ASN E 7 HIS ** E 121 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 131 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 20 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 34 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 61 GLN G 64 ASN G 146 GLN ** H 20 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 172 ASN I 7 HIS ** J 20 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 123 GLN K 7 HIS K 131 GLN ** K 148 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 190 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 150 HIS ** P 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 148 GLN ** Q 190 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 20 ASN ** R 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 60 ASN ** S 121 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 44 ASN ** V 121 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 20 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** X 41 GLN ** X 148 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 20 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 3 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 61 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 148 GLN Z 154 GLN AA 14 ASN AA 150 HIS BA 58 GLN ** DA 7 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** DA 148 GLN ** EA 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** FA 121 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** FA 148 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** FA 190 GLN ** GA 34 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** HA 58 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** HA 61 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** IA 172 ASN JA 121 GLN ** KA 123 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** MA 34 GLN ** MA 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** NA 64 ASN OA 34 GLN OA 123 GLN ** PA 130 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** RA 128 GLN RA 146 GLN ** RA 148 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** RA 190 GLN ** TA 61 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** TA 190 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** UA 172 ASN VA 10 ASN ** WA 20 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** WA 58 HIS ** WA 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** XA 3 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** XA 131 GLN ** XA 148 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** YA 123 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** YA 150 HIS ZA 41 GLN ZA 64 ASN ** ZA 121 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ZA 130 GLN BB 121 GLN CB 20 ASN CB 123 GLN ** DB 3 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DB 131 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** DB 148 GLN EB 20 ASN EB 150 HIS FB 60 ASN ** FB 61 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** GB 123 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** HB 58 GLN IB 20 ASN LB 80 GLN LB 131 GLN ** KB 20 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** KB 150 HIS ** PB 3 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** PB 10 ASN PB 154 GLN RB 58 GLN RB 60 ASN RB 61 GLN ** SB 145 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** SB 150 HIS ** 02 7 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 02 10 ASN 02 80 GLN 02 131 GLN 01 20 ASN Total number of N/Q/H flips: 63 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7477 moved from start: 0.9999 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.056 100080 Z= 0.216 Angle : 0.675 13.344 134424 Z= 0.345 Chirality : 0.036 0.301 15912 Planarity : 0.004 0.059 17244 Dihedral : 3.411 17.386 13788 Min Nonbonded Distance : 2.096 Molprobity Statistics. All-atom Clashscore : 15.77 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.94 % Favored : 99.06 % Rotamer: Outliers : 3.99 % Allowed : 27.45 % Favored : 68.56 % 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: 2.70 (0.07), residues: 12636 helix: 2.26 (0.05), residues: 10872 sheet: None (None), residues: 0 loop : -1.33 (0.14), residues: 1764 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.025 0.002 TRPGB 105 HIS 0.007 0.001 HISEB 150 PHE 0.034 0.002 PHEJA 118 TYR 0.029 0.001 TYRAA 165 ARG 0.010 0.001 ARGCA 109 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 25272 Ramachandran restraints generated. 12636 Oldfield, 0 Emsley, 12636 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 25272 Ramachandran restraints generated. 12636 Oldfield, 0 Emsley, 12636 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 4957 residues out of total 11124 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 408 poor density : 4549 time to evaluate : 8.764 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: JB 41 GLN cc_start: 0.7914 (pp30) cc_final: 0.7596 (pp30) REVERT: JB 78 ARG cc_start: 0.7811 (tpt90) cc_final: 0.7169 (tpt90) REVERT: JB 126 ASP cc_start: 0.7515 (t0) cc_final: 0.7023 (m-30) REVERT: JB 128 GLN cc_start: 0.9065 (tm-30) cc_final: 0.8808 (tt0) REVERT: JB 130 GLN cc_start: 0.7995 (tp40) cc_final: 0.7354 (tp-100) REVERT: JB 132 MET cc_start: 0.8492 (tpp) cc_final: 0.7948 (tpp) REVERT: MB 87 GLN cc_start: 0.7926 (pt0) cc_final: 0.7673 (tt0) REVERT: A 49 ARG cc_start: 0.8199 (tpp-160) cc_final: 0.7768 (tpt170) REVERT: B 16 ARG cc_start: 0.7656 (tpp80) cc_final: 0.7295 (mmt90) REVERT: B 35 LYS cc_start: 0.7934 (mttt) cc_final: 0.7629 (mttm) REVERT: B 80 LEU cc_start: 0.8751 (tp) cc_final: 0.8456 (tp) REVERT: C 130 GLN cc_start: 0.7888 (tp40) cc_final: 0.7606 (tm-30) REVERT: C 134 ASP cc_start: 0.7291 (m-30) cc_final: 0.6138 (m-30) REVERT: D 23 LYS cc_start: 0.8976 (ttmm) cc_final: 0.8384 (ttmm) REVERT: D 75 TYR cc_start: 0.7619 (m-10) cc_final: 0.7377 (m-80) REVERT: E 128 GLN cc_start: 0.8944 (tm-30) cc_final: 0.8584 (tt0) REVERT: F 25 LEU cc_start: 0.9026 (mm) cc_final: 0.8770 (mt) REVERT: H 20 ASN cc_start: 0.8092 (m-40) cc_final: 0.7579 (m-40) REVERT: H 27 LYS cc_start: 0.7956 (mmtp) cc_final: 0.7629 (mttp) REVERT: I 68 MET cc_start: 0.7029 (mmp) cc_final: 0.6774 (mmp) REVERT: J 17 LEU cc_start: 0.9324 (mt) cc_final: 0.9117 (mt) REVERT: J 104 ILE cc_start: 0.9016 (mm) cc_final: 0.8722 (mm) REVERT: K 32 GLU cc_start: 0.8054 (mm-30) cc_final: 0.7626 (mm-30) REVERT: K 191 ARG cc_start: 0.8325 (ptp-170) cc_final: 0.8099 (ptp-170) REVERT: L 22 LEU cc_start: 0.8902 (mt) cc_final: 0.8639 (mt) REVERT: M 71 ARG cc_start: 0.7963 (mmp80) cc_final: 0.7597 (mtm110) REVERT: M 115 MET cc_start: 0.8066 (tpt) cc_final: 0.7858 (tpp) REVERT: N 35 LYS cc_start: 0.8361 (OUTLIER) cc_final: 0.8149 (mptt) REVERT: O 45 MET cc_start: 0.7293 (mmp) cc_final: 0.6779 (mmm) REVERT: O 92 MET cc_start: 0.7571 (ttm) cc_final: 0.7337 (mtp) REVERT: O 134 ASP cc_start: 0.7180 (m-30) cc_final: 0.6323 (m-30) REVERT: P 20 ASN cc_start: 0.7815 (m-40) cc_final: 0.6826 (m-40) REVERT: Q 8 LEU cc_start: 0.9067 (tp) cc_final: 0.8627 (tp) REVERT: S 33 LYS cc_start: 0.7586 (OUTLIER) cc_final: 0.7364 (ttpp) REVERT: S 114 LEU cc_start: 0.9121 (tt) cc_final: 0.8828 (tp) REVERT: S 130 GLN cc_start: 0.8392 (tp-100) cc_final: 0.8140 (tp-100) REVERT: S 155 GLU cc_start: 0.7499 (mm-30) cc_final: 0.7293 (mm-30) REVERT: T 162 VAL cc_start: 0.8824 (t) cc_final: 0.8606 (m) REVERT: T 163 GLU cc_start: 0.6116 (tt0) cc_final: 0.5870 (tt0) REVERT: V 45 MET cc_start: 0.7576 (mmm) cc_final: 0.7302 (tpp) REVERT: V 54 ASN cc_start: 0.8367 (t0) cc_final: 0.8024 (t0) REVERT: V 110 LYS cc_start: 0.7980 (OUTLIER) cc_final: 0.7649 (mttp) REVERT: W 34 GLN cc_start: 0.6921 (tp40) cc_final: 0.6705 (tm-30) REVERT: W 69 MET cc_start: 0.7263 (ptp) cc_final: 0.6924 (ptp) REVERT: X 8 LEU cc_start: 0.8428 (tp) cc_final: 0.8183 (tp) REVERT: Y 19 ILE cc_start: 0.8969 (mt) cc_final: 0.8628 (mt) REVERT: Z 56 ILE cc_start: 0.8597 (OUTLIER) cc_final: 0.8044 (mm) REVERT: Z 154 GLN cc_start: 0.8045 (OUTLIER) cc_final: 0.7814 (pp30) REVERT: AA 117 LEU cc_start: 0.8033 (OUTLIER) cc_final: 0.7826 (mm) REVERT: BA 81 THR cc_start: 0.7707 (m) cc_final: 0.7504 (m) REVERT: CA 27 LYS cc_start: 0.8475 (OUTLIER) cc_final: 0.8156 (mtmm) REVERT: CA 34 GLN cc_start: 0.6960 (tm-30) cc_final: 0.6470 (tm-30) REVERT: FA 6 LYS cc_start: 0.8149 (ttpp) cc_final: 0.7887 (tttm) REVERT: FA 71 ARG cc_start: 0.7039 (mtm180) cc_final: 0.6541 (mtm-85) REVERT: HA 57 ARG cc_start: 0.8519 (tmm160) cc_final: 0.8282 (tmm160) REVERT: HA 100 ASP cc_start: 0.7933 (t0) cc_final: 0.7397 (m-30) REVERT: HA 110 LYS cc_start: 0.8171 (tppt) cc_final: 0.7754 (ttmm) REVERT: HA 117 LYS cc_start: 0.8526 (tptp) cc_final: 0.8320 (tttp) REVERT: HA 132 MET cc_start: 0.6684 (mtp) cc_final: 0.5902 (mtp) REVERT: HA 136 MET cc_start: 0.8462 (mpp) cc_final: 0.8176 (mpp) REVERT: HA 152 LEU cc_start: 0.8787 (tp) cc_final: 0.8537 (tt) REVERT: IA 105 TRP cc_start: 0.6613 (t60) cc_final: 0.6387 (t60) REVERT: JA 42 LYS cc_start: 0.8615 (mtmt) cc_final: 0.8330 (mtmt) REVERT: JA 68 MET cc_start: 0.7274 (mtp) cc_final: 0.7061 (mtp) REVERT: JA 133 GLU cc_start: 0.7431 (mm-30) cc_final: 0.6982 (mm-30) REVERT: KA 29 LYS cc_start: 0.9368 (tppt) cc_final: 0.9023 (mttm) REVERT: KA 69 MET cc_start: 0.7788 (ptp) cc_final: 0.7586 (mtm) REVERT: KA 165 TYR cc_start: 0.7860 (OUTLIER) cc_final: 0.7631 (t80) REVERT: LA 4 MET cc_start: 0.7720 (OUTLIER) cc_final: 0.7495 (tpp) REVERT: LA 24 LYS cc_start: 0.8364 (tmmt) cc_final: 0.8138 (tmmt) REVERT: LA 128 GLN cc_start: 0.8893 (tm-30) cc_final: 0.8633 (tt0) REVERT: MA 75 TYR cc_start: 0.7884 (m-10) cc_final: 0.7558 (m-80) REVERT: MA 149 MET cc_start: 0.7858 (mmm) cc_final: 0.7645 (mmm) REVERT: NA 73 ASP cc_start: 0.7499 (m-30) cc_final: 0.7202 (m-30) REVERT: NA 132 MET cc_start: 0.6475 (mtp) cc_final: 0.6220 (mtp) REVERT: NA 136 MET cc_start: 0.8322 (mpp) cc_final: 0.7738 (mpp) REVERT: NA 163 ASP cc_start: 0.7554 (t0) cc_final: 0.6910 (m-30) REVERT: OA 62 GLU cc_start: 0.7453 (tp30) cc_final: 0.7177 (tp30) REVERT: PA 68 MET cc_start: 0.7150 (mmm) cc_final: 0.6822 (mtp) REVERT: PA 126 ASP cc_start: 0.7462 (p0) cc_final: 0.7249 (p0) REVERT: SA 10 ARG cc_start: 0.8307 (mmm-85) cc_final: 0.8064 (mmm-85) REVERT: SA 165 TYR cc_start: 0.7642 (OUTLIER) cc_final: 0.7257 (t80) REVERT: TA 67 ARG cc_start: 0.8513 (tpp80) cc_final: 0.8227 (ttm-80) REVERT: TA 85 MET cc_start: 0.6390 (tpp) cc_final: 0.6035 (mpp) REVERT: TA 103 LEU cc_start: 0.9229 (OUTLIER) cc_final: 0.9018 (mp) REVERT: TA 192 LEU cc_start: 0.8292 (mp) cc_final: 0.8004 (mt) REVERT: UA 62 GLU cc_start: 0.7662 (tp30) cc_final: 0.7343 (tp30) REVERT: UA 76 CYS cc_start: 0.7475 (m) cc_final: 0.7224 (m) REVERT: UA 146 ASP cc_start: 0.7691 (p0) cc_final: 0.7330 (p0) REVERT: VA 16 LYS cc_start: 0.7804 (mmmt) cc_final: 0.7567 (mmmm) REVERT: VA 32 GLU cc_start: 0.6724 (mm-30) cc_final: 0.6507 (mm-30) REVERT: VA 130 GLN cc_start: 0.7022 (OUTLIER) cc_final: 0.6723 (tt0) REVERT: VA 132 MET cc_start: 0.7100 (mtp) cc_final: 0.6315 (mtp) REVERT: WA 118 LYS cc_start: 0.8002 (mmmm) cc_final: 0.7784 (ttmm) REVERT: XA 191 ARG cc_start: 0.8028 (ptp-170) cc_final: 0.7632 (ptp90) REVERT: YA 65 LEU cc_start: 0.8510 (OUTLIER) cc_final: 0.8111 (tp) REVERT: YA 75 TYR cc_start: 0.7982 (m-10) cc_final: 0.7761 (m-10) REVERT: ZA 80 GLN cc_start: 0.8119 (tp40) cc_final: 0.7906 (tm-30) REVERT: ZA 85 MET cc_start: 0.6347 (tpp) cc_final: 0.5988 (mmt) REVERT: AB 55 ARG cc_start: 0.8575 (mmp80) cc_final: 0.8312 (mmp80) REVERT: BB 68 MET cc_start: 0.6985 (mmm) cc_final: 0.6423 (mtp) REVERT: CB 16 ARG cc_start: 0.8237 (tpp80) cc_final: 0.7898 (mtm-85) REVERT: CB 24 LEU cc_start: 0.8080 (mt) cc_final: 0.7689 (mt) REVERT: DB 24 LYS cc_start: 0.8599 (tmmt) cc_final: 0.8321 (tmmt) REVERT: DB 35 LYS cc_start: 0.8604 (ttmm) cc_final: 0.8171 (tptt) REVERT: DB 121 GLN cc_start: 0.7658 (mt0) cc_final: 0.7416 (mt0) REVERT: EB 10 ARG cc_start: 0.8457 (tpt-90) cc_final: 0.8094 (ttt90) REVERT: EB 22 LEU cc_start: 0.9210 (mt) cc_final: 0.8889 (mt) REVERT: EB 73 GLU cc_start: 0.7703 (pp20) cc_final: 0.7502 (tt0) REVERT: FB 71 ARG cc_start: 0.7291 (mtm180) cc_final: 0.6964 (mtm-85) REVERT: FB 128 GLN cc_start: 0.8974 (tm-30) cc_final: 0.8724 (tt0) REVERT: GB 29 LYS cc_start: 0.8201 (mttp) cc_final: 0.7998 (mttm) REVERT: GB 118 LYS cc_start: 0.8474 (tptt) cc_final: 0.8022 (tppt) REVERT: HB 71 ARG cc_start: 0.7515 (mmt90) cc_final: 0.7311 (mmt90) REVERT: HB 80 GLN cc_start: 0.7223 (tp-100) cc_final: 0.6939 (tp-100) REVERT: HB 85 MET cc_start: 0.7697 (mmt) cc_final: 0.7431 (mmm) REVERT: HB 111 ILE cc_start: 0.7744 (OUTLIER) cc_final: 0.7445 (mm) REVERT: HB 117 LYS cc_start: 0.7706 (mmmm) cc_final: 0.7375 (tmmt) REVERT: HB 132 MET cc_start: 0.6955 (tpt) cc_final: 0.6395 (tpt) REVERT: HB 133 GLU cc_start: 0.7572 (tm-30) cc_final: 0.6999 (tp30) REVERT: HB 134 ASP cc_start: 0.6731 (m-30) cc_final: 0.6233 (m-30) REVERT: IB 28 LYS cc_start: 0.8364 (tttt) cc_final: 0.8109 (tttm) REVERT: LB 8 LEU cc_start: 0.8544 (tp) cc_final: 0.7680 (tp) REVERT: LB 42 LYS cc_start: 0.8593 (mtmt) cc_final: 0.8355 (mtmt) REVERT: LB 80 GLN cc_start: 0.7661 (tp40) cc_final: 0.7457 (tp40) REVERT: LB 156 MET cc_start: 0.7047 (tpt) cc_final: 0.6757 (tpt) REVERT: KB 32 LEU cc_start: 0.8379 (mt) cc_final: 0.8064 (mt) REVERT: NB 54 ASN cc_start: 0.8487 (t0) cc_final: 0.8111 (m-40) REVERT: NB 78 ARG cc_start: 0.7910 (tpt90) cc_final: 0.7664 (mmt180) REVERT: NB 135 THR cc_start: 0.7695 (m) cc_final: 0.5749 (m) REVERT: OB 9 GLU cc_start: 0.7103 (tp30) cc_final: 0.6834 (tp30) REVERT: QB 9 GLU cc_start: 0.7413 (tp30) cc_final: 0.7085 (tp30) REVERT: QB 38 LYS cc_start: 0.8488 (OUTLIER) cc_final: 0.8085 (tppt) REVERT: QB 173 TYR cc_start: 0.6748 (m-80) cc_final: 0.6482 (m-80) REVERT: RB 37 GLU cc_start: 0.5207 (mm-30) cc_final: 0.4935 (mp0) REVERT: RB 57 ARG cc_start: 0.8308 (tmm-80) cc_final: 0.8102 (tmm-80) REVERT: RB 58 GLN cc_start: 0.7848 (tp-100) cc_final: 0.7566 (mm-40) REVERT: RB 73 ASP cc_start: 0.7050 (m-30) cc_final: 0.6678 (m-30) REVERT: RB 92 MET cc_start: 0.7865 (tpp) cc_final: 0.7574 (tpp) REVERT: SB 20 ASN cc_start: 0.8082 (m-40) cc_final: 0.7760 (m-40) REVERT: SB 118 LYS cc_start: 0.7549 (tppp) cc_final: 0.7030 (tppt) REVERT: 02 45 MET cc_start: 0.7813 (mmp) cc_final: 0.7121 (mmm) REVERT: 02 68 MET cc_start: 0.7043 (mmm) cc_final: 0.6750 (mmm) REVERT: 01 13 VAL cc_start: 0.9583 (OUTLIER) cc_final: 0.9362 (p) REVERT: 01 38 LYS cc_start: 0.8446 (ttmt) cc_final: 0.8124 (ttmt) REVERT: 01 173 TYR cc_start: 0.7273 (OUTLIER) cc_final: 0.7065 (t80) outliers start: 408 outliers final: 198 residues processed: 4699 average time/residue: 0.9223 time to fit residues: 7234.3838 Evaluate side-chains 4365 residues out of total 11124 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 215 poor density : 4150 time to evaluate : 8.746 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain JB residue 8 LEU Chi-restraints excluded: chain JB residue 44 ASN Chi-restraints excluded: chain JB residue 66 LEU Chi-restraints excluded: chain JB residue 116 ASP Chi-restraints excluded: chain JB residue 192 LEU Chi-restraints excluded: chain A residue 81 THR Chi-restraints excluded: chain B residue 18 VAL Chi-restraints excluded: chain B residue 40 ILE Chi-restraints excluded: chain B residue 66 VAL Chi-restraints excluded: chain B residue 73 GLU Chi-restraints excluded: chain B residue 149 MET Chi-restraints excluded: chain C residue 138 SER Chi-restraints excluded: chain E residue 66 LEU Chi-restraints excluded: chain E residue 107 ASN Chi-restraints excluded: chain E residue 155 GLU Chi-restraints excluded: chain G residue 4 MET Chi-restraints excluded: chain G residue 61 GLN Chi-restraints excluded: chain G residue 98 SER Chi-restraints excluded: chain H residue 18 VAL Chi-restraints excluded: chain I residue 27 LYS Chi-restraints excluded: chain I residue 75 VAL Chi-restraints excluded: chain I residue 92 MET Chi-restraints excluded: chain I residue 138 SER Chi-restraints excluded: chain J residue 28 LYS Chi-restraints excluded: chain J residue 40 ILE Chi-restraints excluded: chain J residue 66 VAL Chi-restraints excluded: chain J residue 124 LEU Chi-restraints excluded: chain K residue 12 LYS Chi-restraints excluded: chain K residue 112 SER Chi-restraints excluded: chain K residue 155 GLU Chi-restraints excluded: chain L residue 69 MET Chi-restraints excluded: chain L residue 165 TYR Chi-restraints excluded: chain M residue 3 ASN Chi-restraints excluded: chain M residue 38 LYS Chi-restraints excluded: chain M residue 83 VAL Chi-restraints excluded: chain M residue 142 LEU Chi-restraints excluded: chain N residue 35 LYS Chi-restraints excluded: chain O residue 90 LYS Chi-restraints excluded: chain O residue 111 ILE Chi-restraints excluded: chain O residue 114 LEU Chi-restraints excluded: chain O residue 195 LEU Chi-restraints excluded: chain P residue 62 GLU Chi-restraints excluded: chain P residue 120 VAL Chi-restraints excluded: chain P residue 154 VAL Chi-restraints excluded: chain P residue 159 LYS Chi-restraints excluded: chain Q residue 80 GLN Chi-restraints excluded: chain Q residue 142 LEU Chi-restraints excluded: chain Q residue 153 LEU Chi-restraints excluded: chain R residue 65 LEU Chi-restraints excluded: chain R residue 89 MET Chi-restraints excluded: chain R residue 119 ILE Chi-restraints excluded: chain R residue 165 TYR Chi-restraints excluded: chain S residue 3 ASN Chi-restraints excluded: chain S residue 33 LYS Chi-restraints excluded: chain S residue 44 ASN Chi-restraints excluded: chain S residue 75 VAL Chi-restraints excluded: chain S residue 111 ILE Chi-restraints excluded: chain S residue 164 LEU Chi-restraints excluded: chain V residue 53 GLU Chi-restraints excluded: chain V residue 75 VAL Chi-restraints excluded: chain V residue 81 THR Chi-restraints excluded: chain V residue 91 SER Chi-restraints excluded: chain V residue 110 LYS Chi-restraints excluded: chain V residue 137 SER Chi-restraints excluded: chain V residue 138 SER Chi-restraints excluded: chain W residue 35 LYS Chi-restraints excluded: chain W residue 159 LYS Chi-restraints excluded: chain X residue 65 PHE Chi-restraints excluded: chain X residue 114 LEU Chi-restraints excluded: chain Z residue 3 ASN Chi-restraints excluded: chain Z residue 44 ASN Chi-restraints excluded: chain Z residue 56 ILE Chi-restraints excluded: chain Z residue 147 ASN Chi-restraints excluded: chain Z residue 154 GLN Chi-restraints excluded: chain Z residue 164 LEU Chi-restraints excluded: chain AA residue 117 LEU Chi-restraints excluded: chain BA residue 89 THR Chi-restraints excluded: chain BA residue 111 ILE Chi-restraints excluded: chain BA residue 114 LEU Chi-restraints excluded: chain BA residue 142 LEU Chi-restraints excluded: chain CA residue 27 LYS Chi-restraints excluded: chain CA residue 66 VAL Chi-restraints excluded: chain CA residue 73 GLU Chi-restraints excluded: chain DA residue 20 ARG Chi-restraints excluded: chain DA residue 27 LYS Chi-restraints excluded: chain DA residue 65 PHE Chi-restraints excluded: chain DA residue 99 MET Chi-restraints excluded: chain DA residue 112 SER Chi-restraints excluded: chain EA residue 65 LEU Chi-restraints excluded: chain EA residue 73 GLU Chi-restraints excluded: chain EA residue 80 LEU Chi-restraints excluded: chain EA residue 96 LEU Chi-restraints excluded: chain EA residue 153 SER Chi-restraints excluded: chain FA residue 121 GLN Chi-restraints excluded: chain FA residue 147 ASN Chi-restraints excluded: chain GA residue 26 GLU Chi-restraints excluded: chain GA residue 60 ILE Chi-restraints excluded: chain GA residue 154 VAL Chi-restraints excluded: chain HA residue 44 ASN Chi-restraints excluded: chain HA residue 61 GLN Chi-restraints excluded: chain HA residue 75 VAL Chi-restraints excluded: chain HA residue 81 THR Chi-restraints excluded: chain HA residue 111 ILE Chi-restraints excluded: chain IA residue 56 VAL Chi-restraints excluded: chain IA residue 116 GLU Chi-restraints excluded: chain KA residue 7 LYS Chi-restraints excluded: chain KA residue 15 LEU Chi-restraints excluded: chain KA residue 25 LEU Chi-restraints excluded: chain KA residue 44 LEU Chi-restraints excluded: chain KA residue 153 SER Chi-restraints excluded: chain KA residue 154 VAL Chi-restraints excluded: chain KA residue 165 TYR Chi-restraints excluded: chain LA residue 4 MET Chi-restraints excluded: chain LA residue 99 MET Chi-restraints excluded: chain LA residue 107 ASN Chi-restraints excluded: chain LA residue 131 GLN Chi-restraints excluded: chain LA residue 132 MET Chi-restraints excluded: chain LA residue 147 ASN Chi-restraints excluded: chain MA residue 69 MET Chi-restraints excluded: chain MA residue 76 CYS Chi-restraints excluded: chain MA residue 154 VAL Chi-restraints excluded: chain NA residue 61 GLN Chi-restraints excluded: chain NA residue 81 THR Chi-restraints excluded: chain OA residue 50 GLU Chi-restraints excluded: chain OA residue 56 VAL Chi-restraints excluded: chain QA residue 7 LYS Chi-restraints excluded: chain QA residue 99 SER Chi-restraints excluded: chain QA residue 153 SER Chi-restraints excluded: chain QA residue 165 TYR Chi-restraints excluded: chain RA residue 4 MET Chi-restraints excluded: chain RA residue 12 LYS Chi-restraints excluded: chain RA residue 44 ASN Chi-restraints excluded: chain RA residue 106 MET Chi-restraints excluded: chain RA residue 147 ASN Chi-restraints excluded: chain SA residue 56 VAL Chi-restraints excluded: chain SA residue 65 LEU Chi-restraints excluded: chain SA residue 109 ARG Chi-restraints excluded: chain SA residue 165 TYR Chi-restraints excluded: chain TA residue 44 ASN Chi-restraints excluded: chain TA residue 75 VAL Chi-restraints excluded: chain TA residue 103 LEU Chi-restraints excluded: chain TA residue 188 LEU Chi-restraints excluded: chain UA residue 73 GLU Chi-restraints excluded: chain UA residue 154 VAL Chi-restraints excluded: chain VA residue 8 LEU Chi-restraints excluded: chain VA residue 19 SER Chi-restraints excluded: chain VA residue 125 LEU Chi-restraints excluded: chain VA residue 130 GLN Chi-restraints excluded: chain VA residue 188 LEU Chi-restraints excluded: chain WA residue 44 LEU Chi-restraints excluded: chain WA residue 159 LYS Chi-restraints excluded: chain YA residue 25 LEU Chi-restraints excluded: chain YA residue 26 GLU Chi-restraints excluded: chain YA residue 56 VAL Chi-restraints excluded: chain YA residue 65 LEU Chi-restraints excluded: chain YA residue 150 HIS Chi-restraints excluded: chain ZA residue 8 LEU Chi-restraints excluded: chain ZA residue 36 ILE Chi-restraints excluded: chain ZA residue 56 ILE Chi-restraints excluded: chain ZA residue 106 MET Chi-restraints excluded: chain ZA residue 154 GLN Chi-restraints excluded: chain BB residue 138 SER Chi-restraints excluded: chain CB residue 40 ILE Chi-restraints excluded: chain CB residue 66 VAL Chi-restraints excluded: chain CB residue 109 ARG Chi-restraints excluded: chain CB residue 154 VAL Chi-restraints excluded: chain CB residue 159 LYS Chi-restraints excluded: chain DB residue 114 LEU Chi-restraints excluded: chain DB residue 137 SER Chi-restraints excluded: chain DB residue 148 GLN Chi-restraints excluded: chain EB residue 18 VAL Chi-restraints excluded: chain EB residue 26 GLU Chi-restraints excluded: chain EB residue 150 HIS Chi-restraints excluded: chain EB residue 153 SER Chi-restraints excluded: chain FB residue 8 LEU Chi-restraints excluded: chain FB residue 44 ASN Chi-restraints excluded: chain FB residue 75 VAL Chi-restraints excluded: chain FB residue 95 VAL Chi-restraints excluded: chain FB residue 111 ILE Chi-restraints excluded: chain FB residue 142 LEU Chi-restraints excluded: chain GB residue 40 ILE Chi-restraints excluded: chain GB residue 50 GLU Chi-restraints excluded: chain HB residue 27 LYS Chi-restraints excluded: chain HB residue 111 ILE Chi-restraints excluded: chain IB residue 63 ASP Chi-restraints excluded: chain IB residue 120 VAL Chi-restraints excluded: chain IB residue 159 LYS Chi-restraints excluded: chain IB residue 161 LEU Chi-restraints excluded: chain LB residue 27 LYS Chi-restraints excluded: chain LB residue 141 THR Chi-restraints excluded: chain KB residue 26 GLU Chi-restraints excluded: chain KB residue 150 HIS Chi-restraints excluded: chain NB residue 81 THR Chi-restraints excluded: chain NB residue 114 LEU Chi-restraints excluded: chain OB residue 40 ILE Chi-restraints excluded: chain OB residue 120 VAL Chi-restraints excluded: chain PB residue 20 ARG Chi-restraints excluded: chain PB residue 27 LYS Chi-restraints excluded: chain PB residue 128 GLN Chi-restraints excluded: chain QB residue 38 LYS Chi-restraints excluded: chain QB residue 40 ILE Chi-restraints excluded: chain QB residue 43 TYR Chi-restraints excluded: chain QB residue 62 GLU Chi-restraints excluded: chain QB residue 153 SER Chi-restraints excluded: chain QB residue 165 TYR Chi-restraints excluded: chain RB residue 111 ILE Chi-restraints excluded: chain RB residue 117 LYS Chi-restraints excluded: chain SB residue 66 VAL Chi-restraints excluded: chain SB residue 150 HIS Chi-restraints excluded: chain 02 residue 66 LEU Chi-restraints excluded: chain 02 residue 80 GLN Chi-restraints excluded: chain 01 residue 13 VAL Chi-restraints excluded: chain 01 residue 32 LEU Chi-restraints excluded: chain 01 residue 43 TYR Chi-restraints excluded: chain 01 residue 173 TYR Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1260 random chunks: chunk 409 optimal weight: 1.9990 chunk 1096 optimal weight: 0.8980 chunk 240 optimal weight: 0.4980 chunk 715 optimal weight: 10.0000 chunk 300 optimal weight: 6.9990 chunk 1219 optimal weight: 20.0000 chunk 1012 optimal weight: 8.9990 chunk 564 optimal weight: 4.9990 chunk 101 optimal weight: 1.9990 chunk 403 optimal weight: 5.9990 chunk 640 optimal weight: 5.9990 overall best weight: 2.0786 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** JB 61 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** JB 80 GLN ** JB 148 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** MB 34 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** MB 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 58 GLN ** A 121 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 3 ASN ** D 20 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 145 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 7 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 51 HIS E 61 GLN E 80 GLN ** E 131 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 20 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 34 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 64 ASN G 128 GLN G 154 GLN ** H 20 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 172 ASN ** I 7 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 130 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 20 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 3 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 80 GLN ** K 131 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 148 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 20 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 61 GLN ** P 20 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** P 58 HIS ** P 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 3 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 7 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 51 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Q 121 GLN Q 148 GLN ** R 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 60 ASN ** S 61 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 14 ASN T 174 ASN V 121 GLN ** W 20 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 148 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 20 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 58 HIS ** Z 3 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 61 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BA 190 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** DA 41 GLN DA 80 GLN DA 148 GLN ** EA 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** FA 148 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** GA 34 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** HA 58 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** HA 61 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** HA 121 GLN ** HA 131 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** IA 123 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** JA 41 GLN JA 61 GLN JA 121 GLN KA 14 ASN ** KA 20 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** MA 111 GLN ** OA 20 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** OA 34 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** PA 7 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** RA 148 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** SA 20 ASN ** TA 61 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** TA 190 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** UA 172 ASN VA 10 ASN WA 172 ASN ** XA 3 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** XA 148 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** YA 123 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** YA 150 HIS ZA 61 GLN ** ZA 121 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ZA 130 GLN AB 123 GLN BB 61 GLN BB 121 GLN DB 3 ASN DB 148 GLN ** EB 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** EB 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** EB 150 HIS ** FB 3 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** FB 61 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** GB 123 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** LB 154 GLN ** KB 20 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** KB 150 HIS NB 130 GLN ** OB 20 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** OB 172 ASN QB 87 GLN ** RB 61 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** SB 145 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** SB 150 HIS SB 172 ASN 02 7 HIS 02 10 ASN 02 41 GLN ** 02 131 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 52 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7658 moved from start: 1.0962 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.077 100080 Z= 0.240 Angle : 0.702 12.446 134424 Z= 0.360 Chirality : 0.037 0.256 15912 Planarity : 0.004 0.055 17244 Dihedral : 3.474 17.786 13788 Min Nonbonded Distance : 2.083 Molprobity Statistics. All-atom Clashscore : 16.43 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.05 % Favored : 98.95 % Rotamer: Outliers : 4.27 % Allowed : 28.24 % Favored : 67.49 % 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: 2.74 (0.07), residues: 12636 helix: 2.27 (0.05), residues: 10872 sheet: None (None), residues: 0 loop : -1.21 (0.14), residues: 1764 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.035 0.002 TRPGA 105 HIS 0.015 0.001 HISKB 150 PHE 0.026 0.002 PHEPB 118 TYR 0.025 0.002 TYR T 165 ARG 0.011 0.001 ARG02 194 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 25272 Ramachandran restraints generated. 12636 Oldfield, 0 Emsley, 12636 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 25272 Ramachandran restraints generated. 12636 Oldfield, 0 Emsley, 12636 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 5090 residues out of total 11124 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 437 poor density : 4653 time to evaluate : 8.882 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: JB 41 GLN cc_start: 0.7944 (pp30) cc_final: 0.7690 (pp30) REVERT: JB 66 LEU cc_start: 0.8990 (OUTLIER) cc_final: 0.8643 (tt) REVERT: JB 115 MET cc_start: 0.8380 (mmm) cc_final: 0.8033 (mmt) REVERT: JB 130 GLN cc_start: 0.8063 (tp40) cc_final: 0.7462 (tp-100) REVERT: JB 134 ASP cc_start: 0.7386 (m-30) cc_final: 0.7106 (m-30) REVERT: MB 51 ARG cc_start: 0.7368 (OUTLIER) cc_final: 0.6989 (tpp-160) REVERT: MB 173 TYR cc_start: 0.7294 (m-80) cc_final: 0.7007 (m-80) REVERT: A 100 ASP cc_start: 0.7844 (t0) cc_final: 0.7608 (m-30) REVERT: A 163 ASP cc_start: 0.7651 (t0) cc_final: 0.7391 (m-30) REVERT: B 35 LYS cc_start: 0.8175 (mttt) cc_final: 0.7863 (mttm) REVERT: B 62 GLU cc_start: 0.6519 (OUTLIER) cc_final: 0.6129 (tp30) REVERT: B 80 LEU cc_start: 0.9066 (tp) cc_final: 0.8845 (tp) REVERT: C 45 MET cc_start: 0.7991 (mmm) cc_final: 0.7753 (mmm) REVERT: C 85 MET cc_start: 0.8354 (mmm) cc_final: 0.8074 (mmt) REVERT: C 130 GLN cc_start: 0.8051 (tp40) cc_final: 0.7744 (tm-30) REVERT: C 134 ASP cc_start: 0.7293 (m-30) cc_final: 0.5985 (m-30) REVERT: E 24 LYS cc_start: 0.8741 (tmmt) cc_final: 0.8500 (tmmt) REVERT: E 80 GLN cc_start: 0.8475 (tp40) cc_final: 0.8252 (tp40) REVERT: E 130 GLN cc_start: 0.7811 (tp40) cc_final: 0.7436 (tp40) REVERT: F 31 GLU cc_start: 0.6939 (tm-30) cc_final: 0.6637 (tm-30) REVERT: H 20 ASN cc_start: 0.8387 (m-40) cc_final: 0.7977 (m110) REVERT: H 27 LYS cc_start: 0.8266 (mmtp) cc_final: 0.8056 (mttp) REVERT: H 56 VAL cc_start: 0.8336 (OUTLIER) cc_final: 0.8049 (p) REVERT: H 118 LYS cc_start: 0.7738 (tppp) cc_final: 0.7397 (ttmm) REVERT: H 146 ASP cc_start: 0.7062 (p0) cc_final: 0.6530 (p0) REVERT: I 68 MET cc_start: 0.7363 (mmp) cc_final: 0.6579 (mmp) REVERT: J 63 ASP cc_start: 0.6947 (p0) cc_final: 0.6725 (p0) REVERT: J 75 TYR cc_start: 0.8385 (m-10) cc_final: 0.8060 (m-10) REVERT: J 104 ILE cc_start: 0.9126 (mm) cc_final: 0.8882 (mm) REVERT: K 29 GLU cc_start: 0.9143 (tm-30) cc_final: 0.8701 (tm-30) REVERT: K 32 GLU cc_start: 0.8096 (mm-30) cc_final: 0.7500 (mm-30) REVERT: K 35 LYS cc_start: 0.7918 (tmtt) cc_final: 0.7500 (tptm) REVERT: K 159 GLU cc_start: 0.8208 (tm-30) cc_final: 0.7794 (tm-30) REVERT: K 162 LEU cc_start: 0.7540 (OUTLIER) cc_final: 0.7175 (pp) REVERT: M 67 ARG cc_start: 0.8314 (tpp80) cc_final: 0.7988 (ttm-80) REVERT: N 72 LEU cc_start: 0.8582 (tp) cc_final: 0.8302 (tp) REVERT: O 135 THR cc_start: 0.8827 (m) cc_final: 0.8493 (p) REVERT: Q 71 ARG cc_start: 0.7651 (mmt90) cc_final: 0.7419 (mmt90) REVERT: R 20 ASN cc_start: 0.8634 (m110) cc_final: 0.8380 (m110) REVERT: S 33 LYS cc_start: 0.7846 (OUTLIER) cc_final: 0.7556 (ttpp) REVERT: S 117 LYS cc_start: 0.9038 (tttp) cc_final: 0.8779 (tttp) REVERT: T 169 ILE cc_start: 0.7731 (mm) cc_final: 0.7402 (mm) REVERT: V 54 ASN cc_start: 0.8414 (t0) cc_final: 0.8174 (t0) REVERT: V 73 ASP cc_start: 0.7237 (m-30) cc_final: 0.6972 (m-30) REVERT: V 110 LYS cc_start: 0.7997 (OUTLIER) cc_final: 0.7669 (mttp) REVERT: V 117 LYS cc_start: 0.8689 (OUTLIER) cc_final: 0.8401 (tptm) REVERT: W 28 LYS cc_start: 0.8869 (ttpp) cc_final: 0.8540 (tttm) REVERT: W 34 GLN cc_start: 0.7156 (tp40) cc_final: 0.6954 (tm-30) REVERT: W 172 ASN cc_start: 0.8488 (t0) cc_final: 0.8183 (t0) REVERT: X 8 LEU cc_start: 0.8688 (tp) cc_final: 0.8017 (tp) REVERT: Y 26 GLU cc_start: 0.7055 (mt-10) cc_final: 0.6701 (mt-10) REVERT: Y 149 MET cc_start: 0.7271 (mmp) cc_final: 0.7051 (mmm) REVERT: Z 24 LYS cc_start: 0.7765 (ttpp) cc_final: 0.7520 (ttpp) REVERT: Z 56 ILE cc_start: 0.8694 (OUTLIER) cc_final: 0.8441 (mm) REVERT: Z 89 THR cc_start: 0.9170 (m) cc_final: 0.8962 (m) REVERT: Z 156 MET cc_start: 0.7433 (mmt) cc_final: 0.6988 (mmm) REVERT: BA 117 LYS cc_start: 0.9007 (OUTLIER) cc_final: 0.8680 (tttp) REVERT: BA 154 GLN cc_start: 0.7634 (tt0) cc_final: 0.7368 (tt0) REVERT: CA 16 ARG cc_start: 0.7927 (mmt90) cc_final: 0.7714 (mmt90) REVERT: CA 27 LYS cc_start: 0.8518 (OUTLIER) cc_final: 0.8183 (mtmm) REVERT: CA 34 GLN cc_start: 0.7335 (tm-30) cc_final: 0.7017 (tm-30) REVERT: CA 59 ILE cc_start: 0.8274 (mt) cc_final: 0.8040 (mt) REVERT: CA 148 LEU cc_start: 0.8582 (tt) cc_final: 0.8319 (tt) REVERT: DA 3 ASN cc_start: 0.6387 (t0) cc_final: 0.5566 (t0) REVERT: EA 34 GLN cc_start: 0.8692 (tm-30) cc_final: 0.8469 (tm-30) REVERT: EA 43 TYR cc_start: 0.7877 (OUTLIER) cc_final: 0.7645 (m-80) REVERT: FA 6 LYS cc_start: 0.8116 (ttpp) cc_final: 0.7911 (tttm) REVERT: FA 19 SER cc_start: 0.9072 (t) cc_final: 0.8867 (p) REVERT: FA 71 ARG cc_start: 0.7122 (mtm180) cc_final: 0.6824 (mtm-85) REVERT: FA 97 LYS cc_start: 0.8237 (OUTLIER) cc_final: 0.7980 (pptt) REVERT: GA 35 LYS cc_start: 0.8805 (ttmt) cc_final: 0.8585 (ttmt) REVERT: HA 49 ARG cc_start: 0.8988 (tpp80) cc_final: 0.8746 (tpp-160) REVERT: HA 61 GLN cc_start: 0.7955 (tm-30) cc_final: 0.7481 (pt0) REVERT: HA 110 LYS cc_start: 0.8540 (tppt) cc_final: 0.8193 (ttmm) REVERT: HA 152 LEU cc_start: 0.8910 (tp) cc_final: 0.8637 (tt) REVERT: HA 163 ASP cc_start: 0.7704 (t0) cc_final: 0.7346 (t0) REVERT: IA 62 GLU cc_start: 0.7649 (tp30) cc_final: 0.7239 (tp30) REVERT: JA 42 LYS cc_start: 0.8800 (mtmt) cc_final: 0.8497 (mtmt) REVERT: JA 122 PHE cc_start: 0.8305 (m-80) cc_final: 0.7989 (m-80) REVERT: JA 154 GLN cc_start: 0.7193 (tm-30) cc_final: 0.6969 (tm-30) REVERT: KA 29 LYS cc_start: 0.9448 (tppt) cc_final: 0.9183 (mttp) REVERT: KA 70 GLU cc_start: 0.7641 (tm-30) cc_final: 0.7339 (tm-30) REVERT: KA 165 TYR cc_start: 0.8107 (OUTLIER) cc_final: 0.7529 (t80) REVERT: LA 49 ARG cc_start: 0.7920 (mtp180) cc_final: 0.7605 (tpt170) REVERT: LA 128 GLN cc_start: 0.8935 (tm-30) cc_final: 0.8673 (tt0) REVERT: MA 75 TYR cc_start: 0.8130 (m-10) cc_final: 0.7801 (m-80) REVERT: MA 79 LEU cc_start: 0.9333 (tp) cc_final: 0.9099 (tp) REVERT: MA 89 MET cc_start: 0.7859 (mpp) cc_final: 0.7653 (mpp) REVERT: MA 169 ILE cc_start: 0.8488 (mm) cc_final: 0.8211 (mm) REVERT: NA 49 ARG cc_start: 0.8825 (tpp-160) cc_final: 0.8402 (tpt170) REVERT: NA 73 ASP cc_start: 0.7578 (m-30) cc_final: 0.7326 (m-30) REVERT: NA 136 MET cc_start: 0.8292 (mpp) cc_final: 0.7565 (mpp) REVERT: NA 163 ASP cc_start: 0.7566 (t0) cc_final: 0.7110 (m-30) REVERT: QA 20 ASN cc_start: 0.8470 (t0) cc_final: 0.8269 (m110) REVERT: RA 78 ARG cc_start: 0.7977 (mmm-85) cc_final: 0.7593 (mmm-85) REVERT: RA 117 LYS cc_start: 0.8172 (tttp) cc_final: 0.7428 (tttp) REVERT: SA 100 VAL cc_start: 0.8788 (t) cc_final: 0.8568 (t) REVERT: TA 67 ARG cc_start: 0.8426 (tpp80) cc_final: 0.8138 (ttm-80) REVERT: TA 68 MET cc_start: 0.7709 (mtp) cc_final: 0.7387 (mtp) REVERT: TA 71 ARG cc_start: 0.7856 (mmm-85) cc_final: 0.7638 (mmm-85) REVERT: TA 73 ASP cc_start: 0.8072 (t0) cc_final: 0.7740 (m-30) REVERT: UA 62 GLU cc_start: 0.7741 (tp30) cc_final: 0.7458 (tp30) REVERT: UA 76 CYS cc_start: 0.7826 (m) cc_final: 0.7539 (m) REVERT: UA 146 ASP cc_start: 0.7828 (p0) cc_final: 0.7535 (p0) REVERT: UA 172 ASN cc_start: 0.8472 (t160) cc_final: 0.8140 (t0) REVERT: WA 165 TYR cc_start: 0.7581 (OUTLIER) cc_final: 0.7127 (t80) REVERT: XA 73 ASP cc_start: 0.7067 (m-30) cc_final: 0.6835 (m-30) REVERT: XA 85 MET cc_start: 0.8044 (mmp) cc_final: 0.7707 (mmm) REVERT: XA 99 MET cc_start: 0.8055 (OUTLIER) cc_final: 0.7799 (mmm) REVERT: XA 128 GLN cc_start: 0.8586 (tm-30) cc_final: 0.8256 (tt0) REVERT: XA 130 GLN cc_start: 0.8007 (tp40) cc_final: 0.7715 (tp40) REVERT: XA 194 ARG cc_start: 0.7824 (ptp-170) cc_final: 0.7442 (ptt-90) REVERT: YA 75 TYR cc_start: 0.7972 (m-10) cc_final: 0.7770 (m-10) REVERT: ZA 37 GLU cc_start: 0.6634 (tp30) cc_final: 0.6291 (tp30) REVERT: ZA 128 GLN cc_start: 0.8972 (tt0) cc_final: 0.8686 (tt0) REVERT: AB 83 PHE cc_start: 0.7960 (t80) cc_final: 0.7684 (t80) REVERT: BB 68 MET cc_start: 0.7437 (mmm) cc_final: 0.7045 (mtp) REVERT: BB 133 GLU cc_start: 0.7434 (mm-30) cc_final: 0.7228 (mm-30) REVERT: CB 16 ARG cc_start: 0.8344 (tpp80) cc_final: 0.7992 (mtm-85) REVERT: CB 83 PHE cc_start: 0.8225 (t80) cc_final: 0.7003 (t80) REVERT: DB 6 LYS cc_start: 0.9039 (tmmt) cc_final: 0.8565 (tttm) REVERT: DB 126 ASP cc_start: 0.7670 (m-30) cc_final: 0.7343 (m-30) REVERT: EB 10 ARG cc_start: 0.8489 (tpt-90) cc_final: 0.8124 (ttt90) REVERT: EB 22 LEU cc_start: 0.9284 (mt) cc_final: 0.9005 (mt) REVERT: EB 73 GLU cc_start: 0.7928 (pp20) cc_final: 0.7694 (pp20) REVERT: FB 71 ARG cc_start: 0.7460 (mtm180) cc_final: 0.7234 (mtm-85) REVERT: FB 78 ARG cc_start: 0.7959 (tpt90) cc_final: 0.7724 (tpt90) REVERT: FB 99 MET cc_start: 0.7802 (mmp) cc_final: 0.7466 (mmp) REVERT: FB 128 GLN cc_start: 0.9017 (tm-30) cc_final: 0.8797 (tt0) REVERT: HB 80 GLN cc_start: 0.7621 (tp-100) cc_final: 0.7166 (tp-100) REVERT: HB 85 MET cc_start: 0.7849 (mmt) cc_final: 0.7559 (mmm) REVERT: HB 111 ILE cc_start: 0.7704 (OUTLIER) cc_final: 0.7309 (mm) REVERT: HB 117 LYS cc_start: 0.7812 (mmmm) cc_final: 0.7448 (tmmt) REVERT: HB 130 GLN cc_start: 0.7202 (tm-30) cc_final: 0.6994 (tm-30) REVERT: HB 132 MET cc_start: 0.6730 (tpt) cc_final: 0.6398 (tpt) REVERT: HB 133 GLU cc_start: 0.7636 (tm-30) cc_final: 0.7419 (tp30) REVERT: LB 8 LEU cc_start: 0.8844 (tp) cc_final: 0.7993 (tp) REVERT: LB 42 LYS cc_start: 0.8788 (mtmt) cc_final: 0.8575 (mtmt) REVERT: LB 49 ARG cc_start: 0.8291 (mtp180) cc_final: 0.7985 (tpt-90) REVERT: LB 71 ARG cc_start: 0.7656 (mmt90) cc_final: 0.7406 (mmt90) REVERT: KB 32 LEU cc_start: 0.8654 (mt) cc_final: 0.8340 (mt) REVERT: NB 54 ASN cc_start: 0.8536 (t0) cc_final: 0.8193 (m-40) REVERT: NB 78 ARG cc_start: 0.7852 (tpt90) cc_final: 0.7492 (mmt180) REVERT: NB 132 MET cc_start: 0.6934 (tpt) cc_final: 0.6405 (tpt) REVERT: PB 85 MET cc_start: 0.8616 (mmp) cc_final: 0.8391 (mmp) REVERT: PB 154 GLN cc_start: 0.7927 (tm130) cc_final: 0.7641 (tm-30) REVERT: QB 30 THR cc_start: 0.9201 (OUTLIER) cc_final: 0.8938 (p) REVERT: RB 73 ASP cc_start: 0.7301 (m-30) cc_final: 0.6872 (m-30) REVERT: RB 110 LYS cc_start: 0.8703 (ttmm) cc_final: 0.8122 (mptt) REVERT: RB 117 LYS cc_start: 0.8625 (OUTLIER) cc_final: 0.8217 (tptm) REVERT: RB 130 GLN cc_start: 0.8168 (tm-30) cc_final: 0.7890 (tm-30) REVERT: RB 150 ASP cc_start: 0.7222 (OUTLIER) cc_final: 0.7014 (t0) REVERT: RB 151 MET cc_start: 0.7612 (mmm) cc_final: 0.7350 (mmp) REVERT: SB 20 ASN cc_start: 0.8390 (m-40) cc_final: 0.8046 (m-40) REVERT: SB 29 LYS cc_start: 0.7651 (ttmm) cc_final: 0.7366 (ttmm) REVERT: SB 34 GLN cc_start: 0.7187 (tp40) cc_final: 0.6869 (tm-30) REVERT: SB 146 ASP cc_start: 0.7576 (p0) cc_final: 0.7273 (p0) REVERT: 02 45 MET cc_start: 0.7714 (mmp) cc_final: 0.7486 (tpp) outliers start: 437 outliers final: 232 residues processed: 4805 average time/residue: 0.9619 time to fit residues: 7766.3862 Evaluate side-chains 4543 residues out of total 11124 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 252 poor density : 4291 time to evaluate : 8.810 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain JB residue 56 ILE Chi-restraints excluded: chain JB residue 66 LEU Chi-restraints excluded: chain JB residue 107 ASN Chi-restraints excluded: chain JB residue 112 SER Chi-restraints excluded: chain JB residue 116 ASP Chi-restraints excluded: chain JB residue 124 THR Chi-restraints excluded: chain JB residue 192 LEU Chi-restraints excluded: chain MB residue 51 ARG Chi-restraints excluded: chain MB residue 150 HIS Chi-restraints excluded: chain A residue 53 GLU Chi-restraints excluded: chain A residue 114 LEU Chi-restraints excluded: chain B residue 40 ILE Chi-restraints excluded: chain B residue 62 GLU Chi-restraints excluded: chain B residue 66 VAL Chi-restraints excluded: chain B residue 148 LEU Chi-restraints excluded: chain B residue 149 MET Chi-restraints excluded: chain C residue 17 GLU Chi-restraints excluded: chain C residue 19 SER Chi-restraints excluded: chain E residue 36 ILE Chi-restraints excluded: chain E residue 66 LEU Chi-restraints excluded: chain E residue 127 VAL Chi-restraints excluded: chain E residue 190 GLN Chi-restraints excluded: chain F residue 79 LEU Chi-restraints excluded: chain G residue 98 SER Chi-restraints excluded: chain G residue 163 ASP Chi-restraints excluded: chain H residue 56 VAL Chi-restraints excluded: chain H residue 148 LEU Chi-restraints excluded: chain I residue 75 VAL Chi-restraints excluded: chain I residue 92 MET Chi-restraints excluded: chain I residue 138 SER Chi-restraints excluded: chain I residue 139 THR Chi-restraints excluded: chain J residue 28 LYS Chi-restraints excluded: chain J residue 124 LEU Chi-restraints excluded: chain J residue 153 SER Chi-restraints excluded: chain J residue 159 LYS Chi-restraints excluded: chain K residue 12 LYS Chi-restraints excluded: chain K residue 112 SER Chi-restraints excluded: chain K residue 132 MET Chi-restraints excluded: chain K residue 162 LEU Chi-restraints excluded: chain L residue 69 MET Chi-restraints excluded: chain L residue 165 TYR Chi-restraints excluded: chain M residue 3 ASN Chi-restraints excluded: chain M residue 129 THR Chi-restraints excluded: chain N residue 35 LYS Chi-restraints excluded: chain N residue 150 HIS Chi-restraints excluded: chain O residue 53 GLU Chi-restraints excluded: chain O residue 114 LEU Chi-restraints excluded: chain O residue 188 LEU Chi-restraints excluded: chain O residue 195 LEU Chi-restraints excluded: chain P residue 30 THR Chi-restraints excluded: chain P residue 120 VAL Chi-restraints excluded: chain P residue 154 VAL Chi-restraints excluded: chain P residue 159 LYS Chi-restraints excluded: chain Q residue 41 GLN Chi-restraints excluded: chain Q residue 80 GLN Chi-restraints excluded: chain Q residue 117 LYS Chi-restraints excluded: chain Q residue 142 LEU Chi-restraints excluded: chain R residue 26 GLU Chi-restraints excluded: chain R residue 60 ILE Chi-restraints excluded: chain R residue 72 LEU Chi-restraints excluded: chain R residue 89 MET Chi-restraints excluded: chain R residue 165 TYR Chi-restraints excluded: chain S residue 33 LYS Chi-restraints excluded: chain S residue 36 ILE Chi-restraints excluded: chain S residue 81 THR Chi-restraints excluded: chain S residue 111 ILE Chi-restraints excluded: chain S residue 115 MET Chi-restraints excluded: chain S residue 147 ASN Chi-restraints excluded: chain T residue 40 ILE Chi-restraints excluded: chain V residue 53 GLU Chi-restraints excluded: chain V residue 75 VAL Chi-restraints excluded: chain V residue 98 SER Chi-restraints excluded: chain V residue 110 LYS Chi-restraints excluded: chain V residue 117 LYS Chi-restraints excluded: chain V residue 138 SER Chi-restraints excluded: chain W residue 159 LYS Chi-restraints excluded: chain W residue 160 ILE Chi-restraints excluded: chain X residue 65 PHE Chi-restraints excluded: chain X residue 106 MET Chi-restraints excluded: chain X residue 112 SER Chi-restraints excluded: chain X residue 114 LEU Chi-restraints excluded: chain X residue 136 MET Chi-restraints excluded: chain Y residue 65 LEU Chi-restraints excluded: chain Y residue 76 CYS Chi-restraints excluded: chain Y residue 103 LEU Chi-restraints excluded: chain Z residue 56 ILE Chi-restraints excluded: chain Z residue 97 LYS Chi-restraints excluded: chain Z residue 147 ASN Chi-restraints excluded: chain Z residue 164 LEU Chi-restraints excluded: chain BA residue 85 MET Chi-restraints excluded: chain BA residue 89 THR Chi-restraints excluded: chain BA residue 91 SER Chi-restraints excluded: chain BA residue 111 ILE Chi-restraints excluded: chain BA residue 114 LEU Chi-restraints excluded: chain BA residue 117 LYS Chi-restraints excluded: chain CA residue 27 LYS Chi-restraints excluded: chain CA residue 40 ILE Chi-restraints excluded: chain CA residue 66 VAL Chi-restraints excluded: chain CA residue 73 GLU Chi-restraints excluded: chain CA residue 116 GLU Chi-restraints excluded: chain CA residue 160 ILE Chi-restraints excluded: chain DA residue 65 PHE Chi-restraints excluded: chain DA residue 111 ILE Chi-restraints excluded: chain DA residue 112 SER Chi-restraints excluded: chain DA residue 138 SER Chi-restraints excluded: chain EA residue 43 TYR Chi-restraints excluded: chain EA residue 65 LEU Chi-restraints excluded: chain EA residue 73 GLU Chi-restraints excluded: chain EA residue 96 LEU Chi-restraints excluded: chain EA residue 153 SER Chi-restraints excluded: chain FA residue 36 ILE Chi-restraints excluded: chain FA residue 97 LYS Chi-restraints excluded: chain FA residue 107 ASN Chi-restraints excluded: chain FA residue 121 GLN Chi-restraints excluded: chain FA residue 147 ASN Chi-restraints excluded: chain GA residue 17 LEU Chi-restraints excluded: chain GA residue 24 LEU Chi-restraints excluded: chain GA residue 60 ILE Chi-restraints excluded: chain GA residue 101 SER Chi-restraints excluded: chain GA residue 154 VAL Chi-restraints excluded: chain HA residue 44 ASN Chi-restraints excluded: chain HA residue 53 GLU Chi-restraints excluded: chain HA residue 75 VAL Chi-restraints excluded: chain HA residue 81 THR Chi-restraints excluded: chain HA residue 89 THR Chi-restraints excluded: chain HA residue 108 LEU Chi-restraints excluded: chain HA residue 111 ILE Chi-restraints excluded: chain IA residue 29 LYS Chi-restraints excluded: chain IA residue 56 VAL Chi-restraints excluded: chain IA residue 64 TYR Chi-restraints excluded: chain IA residue 79 LEU Chi-restraints excluded: chain KA residue 15 LEU Chi-restraints excluded: chain KA residue 25 LEU Chi-restraints excluded: chain KA residue 44 LEU Chi-restraints excluded: chain KA residue 154 VAL Chi-restraints excluded: chain KA residue 165 TYR Chi-restraints excluded: chain LA residue 99 MET Chi-restraints excluded: chain LA residue 107 ASN Chi-restraints excluded: chain LA residue 132 MET Chi-restraints excluded: chain LA residue 147 ASN Chi-restraints excluded: chain MA residue 69 MET Chi-restraints excluded: chain MA residue 76 CYS Chi-restraints excluded: chain MA residue 111 GLN Chi-restraints excluded: chain NA residue 81 THR Chi-restraints excluded: chain NA residue 98 SER Chi-restraints excluded: chain NA residue 114 LEU Chi-restraints excluded: chain NA residue 129 THR Chi-restraints excluded: chain OA residue 18 VAL Chi-restraints excluded: chain OA residue 50 GLU Chi-restraints excluded: chain OA residue 56 VAL Chi-restraints excluded: chain OA residue 64 TYR Chi-restraints excluded: chain OA residue 79 LEU Chi-restraints excluded: chain OA residue 148 LEU Chi-restraints excluded: chain OA residue 167 ILE Chi-restraints excluded: chain QA residue 7 LYS Chi-restraints excluded: chain QA residue 86 ILE Chi-restraints excluded: chain QA residue 165 TYR Chi-restraints excluded: chain RA residue 12 LYS Chi-restraints excluded: chain RA residue 66 LEU Chi-restraints excluded: chain RA residue 190 GLN Chi-restraints excluded: chain SA residue 56 VAL Chi-restraints excluded: chain SA residue 109 ARG Chi-restraints excluded: chain TA residue 38 LYS Chi-restraints excluded: chain TA residue 44 ASN Chi-restraints excluded: chain TA residue 75 VAL Chi-restraints excluded: chain UA residue 73 GLU Chi-restraints excluded: chain UA residue 154 VAL Chi-restraints excluded: chain VA residue 19 SER Chi-restraints excluded: chain VA residue 125 LEU Chi-restraints excluded: chain VA residue 138 SER Chi-restraints excluded: chain VA residue 139 THR Chi-restraints excluded: chain VA residue 188 LEU Chi-restraints excluded: chain WA residue 15 LEU Chi-restraints excluded: chain WA residue 44 LEU Chi-restraints excluded: chain WA residue 62 GLU Chi-restraints excluded: chain WA residue 159 LYS Chi-restraints excluded: chain WA residue 165 TYR Chi-restraints excluded: chain XA residue 99 MET Chi-restraints excluded: chain XA residue 136 MET Chi-restraints excluded: chain XA residue 142 LEU Chi-restraints excluded: chain YA residue 25 LEU Chi-restraints excluded: chain YA residue 56 VAL Chi-restraints excluded: chain ZA residue 8 LEU Chi-restraints excluded: chain ZA residue 36 ILE Chi-restraints excluded: chain ZA residue 56 ILE Chi-restraints excluded: chain ZA residue 71 ARG Chi-restraints excluded: chain ZA residue 75 VAL Chi-restraints excluded: chain ZA residue 88 VAL Chi-restraints excluded: chain ZA residue 89 THR Chi-restraints excluded: chain ZA residue 106 MET Chi-restraints excluded: chain AB residue 69 MET Chi-restraints excluded: chain AB residue 116 GLU Chi-restraints excluded: chain BB residue 75 VAL Chi-restraints excluded: chain BB residue 88 VAL Chi-restraints excluded: chain BB residue 92 MET Chi-restraints excluded: chain BB residue 111 ILE Chi-restraints excluded: chain BB residue 137 SER Chi-restraints excluded: chain CB residue 40 ILE Chi-restraints excluded: chain CB residue 109 ARG Chi-restraints excluded: chain CB residue 159 LYS Chi-restraints excluded: chain DB residue 114 LEU Chi-restraints excluded: chain EB residue 18 VAL Chi-restraints excluded: chain EB residue 20 ASN Chi-restraints excluded: chain EB residue 26 GLU Chi-restraints excluded: chain EB residue 153 SER Chi-restraints excluded: chain EB residue 163 GLU Chi-restraints excluded: chain FB residue 36 ILE Chi-restraints excluded: chain FB residue 61 GLN Chi-restraints excluded: chain GB residue 40 ILE Chi-restraints excluded: chain GB residue 50 GLU Chi-restraints excluded: chain HB residue 111 ILE Chi-restraints excluded: chain HB residue 142 LEU Chi-restraints excluded: chain IB residue 18 VAL Chi-restraints excluded: chain IB residue 63 ASP Chi-restraints excluded: chain IB residue 120 VAL Chi-restraints excluded: chain LB residue 17 GLU Chi-restraints excluded: chain LB residue 141 THR Chi-restraints excluded: chain LB residue 142 LEU Chi-restraints excluded: chain LB residue 163 ASP Chi-restraints excluded: chain LB residue 192 LEU Chi-restraints excluded: chain KB residue 18 VAL Chi-restraints excluded: chain KB residue 26 GLU Chi-restraints excluded: chain KB residue 92 LEU Chi-restraints excluded: chain NB residue 58 GLN Chi-restraints excluded: chain NB residue 84 THR Chi-restraints excluded: chain NB residue 114 LEU Chi-restraints excluded: chain NB residue 129 THR Chi-restraints excluded: chain OB residue 40 ILE Chi-restraints excluded: chain OB residue 92 LEU Chi-restraints excluded: chain OB residue 120 VAL Chi-restraints excluded: chain OB residue 124 LEU Chi-restraints excluded: chain OB residue 159 LYS Chi-restraints excluded: chain PB residue 20 ARG Chi-restraints excluded: chain PB residue 27 LYS Chi-restraints excluded: chain PB residue 65 PHE Chi-restraints excluded: chain PB residue 80 GLN Chi-restraints excluded: chain PB residue 128 GLN Chi-restraints excluded: chain PB residue 137 SER Chi-restraints excluded: chain QB residue 30 THR Chi-restraints excluded: chain QB residue 43 TYR Chi-restraints excluded: chain QB residue 62 GLU Chi-restraints excluded: chain RB residue 81 THR Chi-restraints excluded: chain RB residue 98 SER Chi-restraints excluded: chain RB residue 111 ILE Chi-restraints excluded: chain RB residue 115 MET Chi-restraints excluded: chain RB residue 117 LYS Chi-restraints excluded: chain RB residue 150 ASP Chi-restraints excluded: chain SB residue 159 LYS Chi-restraints excluded: chain 02 residue 66 LEU Chi-restraints excluded: chain 01 residue 18 VAL Chi-restraints excluded: chain 01 residue 30 THR Chi-restraints excluded: chain 01 residue 43 TYR Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1260 random chunks: chunk 1175 optimal weight: 9.9990 chunk 137 optimal weight: 2.9990 chunk 694 optimal weight: 20.0000 chunk 890 optimal weight: 20.0000 chunk 689 optimal weight: 1.9990 chunk 1026 optimal weight: 0.9980 chunk 680 optimal weight: 9.9990 chunk 1214 optimal weight: 8.9990 chunk 760 optimal weight: 0.1980 chunk 740 optimal weight: 4.9990 chunk 560 optimal weight: 10.0000 overall best weight: 2.2386 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** JB 3 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** JB 61 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** JB 80 GLN JB 148 GLN ** MB 34 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** MB 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 58 GLN A 190 GLN ** B 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 10 ASN ** C 131 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 20 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 145 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 60 ASN ** E 131 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 20 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 34 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 61 GLN ** G 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 154 GLN ** H 20 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 7 HIS I 60 ASN ** I 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 20 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 3 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 131 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 148 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 20 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 34 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 61 GLN ** N 20 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 61 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 80 GLN ** O 131 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 20 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 121 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 131 GLN ** Q 148 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 61 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 64 ASN S 154 GLN V 60 ASN ** W 20 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 3 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 7 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 148 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 20 ASN ** Z 3 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 61 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 64 ASN BA 58 GLN ** BA 190 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** DA 41 GLN DA 64 ASN DA 148 GLN ** EA 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** FA 3 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** FA 80 GLN ** FA 148 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** GA 34 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** HA 58 GLN HA 61 GLN HA 120 HIS IA 172 ASN JA 121 GLN ** LA 41 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** LA 131 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** LA 146 GLN ** MA 123 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** NA 64 ASN OA 14 ASN OA 20 ASN ** OA 34 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** OA 123 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** PA 7 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** RA 3 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** RA 80 GLN RA 131 GLN RA 146 GLN ** RA 148 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** SA 20 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** SA 145 ASN ** TA 61 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** TA 190 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** UA 14 ASN ** UA 34 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** UA 123 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** UA 150 HIS VA 10 ASN VA 44 ASN ** VA 121 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** VA 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** WA 123 GLN ** WA 145 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** XA 3 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** XA 44 ASN ** XA 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** XA 148 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** YA 123 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** ZA 7 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ZA 41 GLN ZA 121 GLN ZA 130 GLN AB 123 GLN ** AB 150 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** BB 61 GLN ** BB 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** CB 87 GLN ** CB 123 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DB 121 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DB 148 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** FB 3 ASN FB 41 GLN ** FB 61 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** FB 80 GLN ** FB 190 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** GB 123 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** LB 148 GLN LB 154 GLN ** KB 20 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** OB 20 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** PB 148 GLN ** QB 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** SB 20 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** SB 145 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** SB 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 02 7 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 02 41 GLN ** 02 61 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 02 131 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 01 20 ASN Total number of N/Q/H flips: 56 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7787 moved from start: 1.1914 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.068 100080 Z= 0.253 Angle : 0.738 14.691 134424 Z= 0.377 Chirality : 0.037 0.216 15912 Planarity : 0.004 0.077 17244 Dihedral : 3.516 17.610 13788 Min Nonbonded Distance : 2.092 Molprobity Statistics. All-atom Clashscore : 16.93 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.02 % Favored : 98.98 % Rotamer: Outliers : 3.89 % Allowed : 30.56 % Favored : 65.55 % 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: 2.81 (0.07), residues: 12636 helix: 2.30 (0.05), residues: 10836 sheet: None (None), residues: 0 loop : -0.98 (0.14), residues: 1800 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.040 0.002 TRPAB 105 HIS 0.016 0.001 HISLB 7 PHE 0.033 0.002 PHE K 65 TYR 0.033 0.002 TYR H 165 ARG 0.014 0.001 ARG Q 20 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 25272 Ramachandran restraints generated. 12636 Oldfield, 0 Emsley, 12636 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 25272 Ramachandran restraints generated. 12636 Oldfield, 0 Emsley, 12636 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 5110 residues out of total 11124 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 398 poor density : 4712 time to evaluate : 8.756 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: JB 41 GLN cc_start: 0.8012 (pp30) cc_final: 0.7625 (pp30) REVERT: JB 66 LEU cc_start: 0.8991 (OUTLIER) cc_final: 0.8696 (tt) REVERT: JB 78 ARG cc_start: 0.8088 (tpt90) cc_final: 0.7723 (tpt90) REVERT: JB 115 MET cc_start: 0.8342 (mmm) cc_final: 0.8015 (mmt) REVERT: JB 121 GLN cc_start: 0.8606 (tt0) cc_final: 0.8369 (tt0) REVERT: JB 126 ASP cc_start: 0.7548 (m-30) cc_final: 0.7325 (m-30) REVERT: JB 128 GLN cc_start: 0.8971 (tt0) cc_final: 0.8769 (tt0) REVERT: JB 130 GLN cc_start: 0.8192 (tp40) cc_final: 0.7536 (tp-100) REVERT: JB 134 ASP cc_start: 0.7668 (m-30) cc_final: 0.7330 (m-30) REVERT: JB 156 MET cc_start: 0.7575 (mmt) cc_final: 0.7304 (mmt) REVERT: A 100 ASP cc_start: 0.8019 (t0) cc_final: 0.7793 (m-30) REVERT: A 163 ASP cc_start: 0.7745 (t0) cc_final: 0.7459 (m-30) REVERT: B 34 GLN cc_start: 0.7400 (tm-30) cc_final: 0.7184 (tm-30) REVERT: B 62 GLU cc_start: 0.6540 (OUTLIER) cc_final: 0.6147 (tp30) REVERT: B 173 TYR cc_start: 0.6932 (m-80) cc_final: 0.6721 (m-80) REVERT: C 16 LYS cc_start: 0.8135 (mmmt) cc_final: 0.7832 (mmmm) REVERT: C 85 MET cc_start: 0.8389 (mmm) cc_final: 0.8117 (mmt) REVERT: C 117 LYS cc_start: 0.8703 (mtpp) cc_final: 0.8351 (ttmm) REVERT: C 133 GLU cc_start: 0.7606 (mm-30) cc_final: 0.6935 (mm-30) REVERT: C 134 ASP cc_start: 0.7552 (m-30) cc_final: 0.6169 (m-30) REVERT: C 155 GLU cc_start: 0.7763 (mm-30) cc_final: 0.7516 (mm-30) REVERT: F 31 GLU cc_start: 0.7247 (tm-30) cc_final: 0.6989 (tm-30) REVERT: G 196 ARG cc_start: 0.5969 (mtp85) cc_final: 0.5308 (mtm-85) REVERT: H 20 ASN cc_start: 0.8428 (m-40) cc_final: 0.7993 (m110) REVERT: H 173 TYR cc_start: 0.6841 (m-80) cc_final: 0.6544 (m-80) REVERT: I 68 MET cc_start: 0.7389 (mmp) cc_final: 0.7176 (mmp) REVERT: I 71 ARG cc_start: 0.7352 (mmt90) cc_final: 0.7128 (mmt90) REVERT: I 78 ARG cc_start: 0.8012 (tpt90) cc_final: 0.7753 (tpt90) REVERT: K 73 ASP cc_start: 0.7659 (m-30) cc_final: 0.7325 (m-30) REVERT: K 131 GLN cc_start: 0.8271 (mm110) cc_final: 0.8070 (mm-40) REVERT: K 159 GLU cc_start: 0.8135 (tm-30) cc_final: 0.7778 (tm-30) REVERT: K 162 LEU cc_start: 0.7520 (OUTLIER) cc_final: 0.7187 (pp) REVERT: M 65 PHE cc_start: 0.8342 (m-80) cc_final: 0.8130 (m-80) REVERT: M 67 ARG cc_start: 0.8402 (tpp80) cc_final: 0.8090 (ttm-80) REVERT: M 133 GLU cc_start: 0.7626 (OUTLIER) cc_final: 0.7344 (mm-30) REVERT: N 118 LYS cc_start: 0.7729 (mmmm) cc_final: 0.6094 (tppt) REVERT: O 58 GLN cc_start: 0.7926 (mm-40) cc_final: 0.7636 (mm-40) REVERT: O 110 LYS cc_start: 0.8848 (mtpp) cc_final: 0.8513 (mptt) REVERT: O 131 GLN cc_start: 0.8568 (mm110) cc_final: 0.8367 (mm110) REVERT: P 20 ASN cc_start: 0.8291 (m110) cc_final: 0.8013 (m110) REVERT: Q 71 ARG cc_start: 0.7747 (mmt90) cc_final: 0.7480 (mtt-85) REVERT: Q 132 MET cc_start: 0.7369 (ttm) cc_final: 0.6946 (mtp) REVERT: R 20 ASN cc_start: 0.8604 (m110) cc_final: 0.8281 (m110) REVERT: S 4 MET cc_start: 0.7277 (ttp) cc_final: 0.6346 (ttm) REVERT: S 71 ARG cc_start: 0.8034 (mmt90) cc_final: 0.7656 (mmt90) REVERT: T 118 LYS cc_start: 0.8277 (tppt) cc_final: 0.7188 (tppt) REVERT: V 54 ASN cc_start: 0.8491 (t0) cc_final: 0.8286 (t0) REVERT: V 73 ASP cc_start: 0.7378 (m-30) cc_final: 0.7072 (m-30) REVERT: V 110 LYS cc_start: 0.8108 (OUTLIER) cc_final: 0.7678 (mttp) REVERT: V 117 LYS cc_start: 0.8803 (OUTLIER) cc_final: 0.8470 (tptm) REVERT: W 28 LYS cc_start: 0.8894 (ttpp) cc_final: 0.8575 (tttm) REVERT: W 178 GLU cc_start: 0.7871 (tp30) cc_final: 0.7373 (tm-30) REVERT: X 8 LEU cc_start: 0.8675 (tp) cc_final: 0.8311 (tp) REVERT: Z 56 ILE cc_start: 0.8969 (OUTLIER) cc_final: 0.8707 (mm) REVERT: AA 117 LEU cc_start: 0.8502 (OUTLIER) cc_final: 0.8268 (mm) REVERT: BA 117 LYS cc_start: 0.9114 (OUTLIER) cc_final: 0.8909 (ttmm) REVERT: BA 154 GLN cc_start: 0.7522 (tt0) cc_final: 0.7306 (tt0) REVERT: CA 31 GLU cc_start: 0.7187 (tp30) cc_final: 0.6795 (tp30) REVERT: CA 34 GLN cc_start: 0.7297 (tm-30) cc_final: 0.7046 (tm-30) REVERT: CA 148 LEU cc_start: 0.8709 (tt) cc_final: 0.8421 (tt) REVERT: CA 173 TYR cc_start: 0.7531 (m-80) cc_final: 0.7089 (m-80) REVERT: DA 35 LYS cc_start: 0.8336 (ttmm) cc_final: 0.7743 (tptt) REVERT: EA 14 ASN cc_start: 0.9058 (m110) cc_final: 0.8738 (m-40) REVERT: EA 34 GLN cc_start: 0.8687 (tm-30) cc_final: 0.8457 (tm-30) REVERT: FA 6 LYS cc_start: 0.8345 (ttpp) cc_final: 0.8100 (tttm) REVERT: FA 71 ARG cc_start: 0.7145 (mtm180) cc_final: 0.6851 (mtm-85) REVERT: FA 78 ARG cc_start: 0.8170 (mmm-85) cc_final: 0.7846 (tpt90) REVERT: FA 89 THR cc_start: 0.9019 (m) cc_final: 0.8794 (m) REVERT: FA 144 THR cc_start: 0.8690 (m) cc_final: 0.8415 (p) REVERT: GA 154 VAL cc_start: 0.7983 (OUTLIER) cc_final: 0.7336 (m) REVERT: HA 61 GLN cc_start: 0.7888 (OUTLIER) cc_final: 0.7645 (tt0) REVERT: HA 115 MET cc_start: 0.7934 (tpp) cc_final: 0.7300 (mmt) REVERT: HA 163 ASP cc_start: 0.7736 (t0) cc_final: 0.7378 (t0) REVERT: IA 31 GLU cc_start: 0.7348 (tp30) cc_final: 0.6895 (tp30) REVERT: JA 4 MET cc_start: 0.8423 (tpp) cc_final: 0.8185 (tpp) REVERT: JA 42 LYS cc_start: 0.8844 (mtmt) cc_final: 0.8492 (mtmt) REVERT: JA 49 ARG cc_start: 0.8663 (tpp-160) cc_final: 0.8391 (tpt-90) REVERT: JA 68 MET cc_start: 0.7316 (mtp) cc_final: 0.7024 (mtp) REVERT: JA 71 ARG cc_start: 0.7707 (mmt90) cc_final: 0.7419 (mtt-85) REVERT: JA 154 GLN cc_start: 0.7585 (tm-30) cc_final: 0.7338 (tm-30) REVERT: KA 29 LYS cc_start: 0.9506 (tppt) cc_final: 0.9223 (mttm) REVERT: KA 59 ILE cc_start: 0.8883 (pt) cc_final: 0.8630 (mt) REVERT: KA 165 TYR cc_start: 0.8244 (OUTLIER) cc_final: 0.7765 (t80) REVERT: LA 78 ARG cc_start: 0.8225 (mmm-85) cc_final: 0.7975 (tpt90) REVERT: LA 100 ASP cc_start: 0.7902 (t0) cc_final: 0.7694 (m-30) REVERT: LA 130 GLN cc_start: 0.8083 (tp40) cc_final: 0.7804 (tp40) REVERT: LA 151 MET cc_start: 0.7224 (mpp) cc_final: 0.7016 (mmp) REVERT: LA 191 ARG cc_start: 0.8071 (mpp80) cc_final: 0.7748 (mtm-85) REVERT: MA 75 TYR cc_start: 0.8293 (m-10) cc_final: 0.7909 (m-80) REVERT: NA 4 MET cc_start: 0.6640 (ttm) cc_final: 0.6292 (ttp) REVERT: NA 49 ARG cc_start: 0.8867 (tpp-160) cc_final: 0.8405 (tpt170) REVERT: NA 73 ASP cc_start: 0.7488 (m-30) cc_final: 0.7227 (m-30) REVERT: NA 78 ARG cc_start: 0.7956 (tpt90) cc_final: 0.7590 (tpt90) REVERT: NA 80 GLN cc_start: 0.8724 (tm-30) cc_final: 0.8464 (tm-30) REVERT: NA 136 MET cc_start: 0.8321 (OUTLIER) cc_final: 0.7581 (mpp) REVERT: NA 163 ASP cc_start: 0.7762 (t0) cc_final: 0.7199 (m-30) REVERT: OA 31 GLU cc_start: 0.7138 (tp30) cc_final: 0.6933 (tp30) REVERT: OA 62 GLU cc_start: 0.7647 (tp30) cc_final: 0.7438 (tp30) REVERT: OA 173 TYR cc_start: 0.7244 (m-80) cc_final: 0.7040 (m-80) REVERT: RA 78 ARG cc_start: 0.7930 (mmm-85) cc_final: 0.7674 (mmm-85) REVERT: RA 117 LYS cc_start: 0.8613 (tttp) cc_final: 0.8191 (tttp) REVERT: TA 45 MET cc_start: 0.6166 (tpp) cc_final: 0.5862 (mmp) REVERT: TA 73 ASP cc_start: 0.7977 (t0) cc_final: 0.7608 (m-30) REVERT: TA 196 ARG cc_start: 0.7943 (mtm110) cc_final: 0.7713 (mtm110) REVERT: UA 31 GLU cc_start: 0.7834 (mm-30) cc_final: 0.7531 (tp30) REVERT: UA 62 GLU cc_start: 0.7649 (tp30) cc_final: 0.7405 (tp30) REVERT: UA 76 CYS cc_start: 0.7905 (m) cc_final: 0.7586 (m) REVERT: VA 154 GLN cc_start: 0.7294 (tm-30) cc_final: 0.7092 (tm-30) REVERT: WA 31 GLU cc_start: 0.8111 (tm-30) cc_final: 0.7817 (tm-30) REVERT: WA 165 TYR cc_start: 0.7672 (OUTLIER) cc_final: 0.7193 (t80) REVERT: XA 73 ASP cc_start: 0.7103 (m-30) cc_final: 0.6876 (m-30) REVERT: XA 126 ASP cc_start: 0.7737 (m-30) cc_final: 0.7423 (m-30) REVERT: XA 128 GLN cc_start: 0.8734 (tm-30) cc_final: 0.8480 (tt0) REVERT: XA 191 ARG cc_start: 0.8035 (ptp-170) cc_final: 0.7594 (ptp-170) REVERT: ZA 37 GLU cc_start: 0.6676 (tp30) cc_final: 0.6370 (tp30) REVERT: ZA 126 ASP cc_start: 0.7463 (OUTLIER) cc_final: 0.7079 (m-30) REVERT: ZA 128 GLN cc_start: 0.8968 (tt0) cc_final: 0.8756 (tt0) REVERT: BB 73 ASP cc_start: 0.7272 (m-30) cc_final: 0.6932 (m-30) REVERT: CB 34 GLN cc_start: 0.7863 (tm-30) cc_final: 0.7216 (tm-30) REVERT: CB 83 PHE cc_start: 0.8431 (t80) cc_final: 0.8133 (t80) REVERT: CB 87 GLN cc_start: 0.7979 (mt0) cc_final: 0.7325 (mt0) REVERT: CB 120 VAL cc_start: 0.8583 (t) cc_final: 0.8280 (t) REVERT: DB 6 LYS cc_start: 0.8967 (tmmt) cc_final: 0.8590 (tttm) REVERT: DB 121 GLN cc_start: 0.7792 (mt0) cc_final: 0.7521 (mt0) REVERT: DB 126 ASP cc_start: 0.7590 (m-30) cc_final: 0.7249 (m-30) REVERT: DB 132 MET cc_start: 0.7754 (ttp) cc_final: 0.7531 (mtp) REVERT: EB 10 ARG cc_start: 0.8497 (tpt-90) cc_final: 0.8109 (ttt90) REVERT: EB 149 MET cc_start: 0.7939 (mmp) cc_final: 0.7694 (mmp) REVERT: FB 71 ARG cc_start: 0.7422 (mtm180) cc_final: 0.7178 (mtm-85) REVERT: FB 99 MET cc_start: 0.7418 (mmp) cc_final: 0.6981 (mmp) REVERT: FB 131 GLN cc_start: 0.8327 (tp40) cc_final: 0.8012 (tp40) REVERT: HB 64 ASN cc_start: 0.8563 (m-40) cc_final: 0.8352 (m-40) REVERT: HB 80 GLN cc_start: 0.7864 (tp-100) cc_final: 0.7454 (tp-100) REVERT: HB 85 MET cc_start: 0.8152 (mmt) cc_final: 0.7837 (mmm) REVERT: HB 111 ILE cc_start: 0.7764 (OUTLIER) cc_final: 0.7490 (mm) REVERT: HB 117 LYS cc_start: 0.8127 (mmmm) cc_final: 0.7791 (tmtt) REVERT: HB 121 GLN cc_start: 0.7213 (mt0) cc_final: 0.6780 (mt0) REVERT: LB 8 LEU cc_start: 0.8698 (tp) cc_final: 0.8327 (tp) REVERT: LB 42 LYS cc_start: 0.8852 (mtmt) cc_final: 0.8647 (mtmt) REVERT: LB 71 ARG cc_start: 0.7610 (mmt90) cc_final: 0.7257 (mtt-85) REVERT: LB 146 GLN cc_start: 0.8309 (tp40) cc_final: 0.8098 (tp40) REVERT: KB 87 GLN cc_start: 0.8171 (mt0) cc_final: 0.7942 (mm-40) REVERT: NB 54 ASN cc_start: 0.8577 (t0) cc_final: 0.8341 (t0) REVERT: NB 100 ASP cc_start: 0.7997 (t0) cc_final: 0.7636 (m-30) REVERT: NB 132 MET cc_start: 0.7939 (tpt) cc_final: 0.7444 (mmm) REVERT: NB 133 GLU cc_start: 0.7011 (mm-30) cc_final: 0.6781 (mm-30) REVERT: NB 136 MET cc_start: 0.8226 (mpp) cc_final: 0.7995 (mpp) REVERT: OB 118 LYS cc_start: 0.8136 (mmmt) cc_final: 0.7893 (tppp) REVERT: PB 85 MET cc_start: 0.8624 (mmp) cc_final: 0.8302 (mmp) REVERT: PB 122 PHE cc_start: 0.8261 (m-80) cc_final: 0.8045 (m-80) REVERT: PB 155 GLU cc_start: 0.8010 (mm-30) cc_final: 0.7775 (mm-30) REVERT: QB 30 THR cc_start: 0.9199 (m) cc_final: 0.8979 (p) REVERT: QB 59 ILE cc_start: 0.8689 (pt) cc_final: 0.8388 (mt) REVERT: QB 100 VAL cc_start: 0.9388 (t) cc_final: 0.9176 (p) REVERT: RB 110 LYS cc_start: 0.8658 (ttmm) cc_final: 0.8171 (mptt) REVERT: RB 117 LYS cc_start: 0.8817 (OUTLIER) cc_final: 0.8149 (tptm) REVERT: RB 130 GLN cc_start: 0.8342 (tm-30) cc_final: 0.7934 (tm-30) REVERT: SB 20 ASN cc_start: 0.8534 (m-40) cc_final: 0.8084 (m110) REVERT: SB 64 TYR cc_start: 0.6704 (OUTLIER) cc_final: 0.6208 (m-10) REVERT: 02 45 MET cc_start: 0.7972 (mmp) cc_final: 0.7743 (tpp) outliers start: 398 outliers final: 222 residues processed: 4861 average time/residue: 0.9170 time to fit residues: 7472.5367 Evaluate side-chains 4578 residues out of total 11124 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 240 poor density : 4338 time to evaluate : 8.726 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain JB residue 56 ILE Chi-restraints excluded: chain JB residue 66 LEU Chi-restraints excluded: chain JB residue 107 ASN Chi-restraints excluded: chain JB residue 112 SER Chi-restraints excluded: chain JB residue 124 THR Chi-restraints excluded: chain JB residue 192 LEU Chi-restraints excluded: chain MB residue 150 HIS Chi-restraints excluded: chain A residue 61 GLN Chi-restraints excluded: chain B residue 40 ILE Chi-restraints excluded: chain B residue 62 GLU Chi-restraints excluded: chain B residue 66 VAL Chi-restraints excluded: chain B residue 148 LEU Chi-restraints excluded: chain B residue 149 MET Chi-restraints excluded: chain B residue 159 LYS Chi-restraints excluded: chain C residue 17 GLU Chi-restraints excluded: chain C residue 138 SER Chi-restraints excluded: chain D residue 62 GLU Chi-restraints excluded: chain D residue 165 TYR Chi-restraints excluded: chain E residue 36 ILE Chi-restraints excluded: chain E residue 66 LEU Chi-restraints excluded: chain E residue 97 LYS Chi-restraints excluded: chain E residue 190 GLN Chi-restraints excluded: chain F residue 69 MET Chi-restraints excluded: chain F residue 79 LEU Chi-restraints excluded: chain G residue 44 ASN Chi-restraints excluded: chain G residue 61 GLN Chi-restraints excluded: chain G residue 98 SER Chi-restraints excluded: chain H residue 35 LYS Chi-restraints excluded: chain I residue 75 VAL Chi-restraints excluded: chain J residue 28 LYS Chi-restraints excluded: chain J residue 30 THR Chi-restraints excluded: chain J residue 124 LEU Chi-restraints excluded: chain J residue 159 LYS Chi-restraints excluded: chain K residue 12 LYS Chi-restraints excluded: chain K residue 112 SER Chi-restraints excluded: chain K residue 115 MET Chi-restraints excluded: chain K residue 162 LEU Chi-restraints excluded: chain L residue 76 CYS Chi-restraints excluded: chain L residue 165 TYR Chi-restraints excluded: chain M residue 3 ASN Chi-restraints excluded: chain M residue 36 ILE Chi-restraints excluded: chain M residue 127 VAL Chi-restraints excluded: chain M residue 133 GLU Chi-restraints excluded: chain N residue 35 LYS Chi-restraints excluded: chain N residue 40 ILE Chi-restraints excluded: chain N residue 150 HIS Chi-restraints excluded: chain N residue 160 ILE Chi-restraints excluded: chain O residue 53 GLU Chi-restraints excluded: chain O residue 188 LEU Chi-restraints excluded: chain P residue 30 THR Chi-restraints excluded: chain P residue 120 VAL Chi-restraints excluded: chain P residue 154 VAL Chi-restraints excluded: chain P residue 159 LYS Chi-restraints excluded: chain Q residue 117 LYS Chi-restraints excluded: chain R residue 60 ILE Chi-restraints excluded: chain R residue 72 LEU Chi-restraints excluded: chain R residue 89 MET Chi-restraints excluded: chain R residue 165 TYR Chi-restraints excluded: chain S residue 36 ILE Chi-restraints excluded: chain S residue 75 VAL Chi-restraints excluded: chain S residue 81 THR Chi-restraints excluded: chain S residue 111 ILE Chi-restraints excluded: chain S residue 154 GLN Chi-restraints excluded: chain T residue 40 ILE Chi-restraints excluded: chain T residue 72 LEU Chi-restraints excluded: chain V residue 53 GLU Chi-restraints excluded: chain V residue 75 VAL Chi-restraints excluded: chain V residue 84 THR Chi-restraints excluded: chain V residue 110 LYS Chi-restraints excluded: chain V residue 111 ILE Chi-restraints excluded: chain V residue 117 LYS Chi-restraints excluded: chain V residue 138 SER Chi-restraints excluded: chain V residue 142 LEU Chi-restraints excluded: chain W residue 62 GLU Chi-restraints excluded: chain W residue 66 VAL Chi-restraints excluded: chain W residue 79 LEU Chi-restraints excluded: chain W residue 120 VAL Chi-restraints excluded: chain W residue 159 LYS Chi-restraints excluded: chain X residue 65 PHE Chi-restraints excluded: chain X residue 100 ASP Chi-restraints excluded: chain X residue 106 MET Chi-restraints excluded: chain X residue 112 SER Chi-restraints excluded: chain X residue 114 LEU Chi-restraints excluded: chain Y residue 19 ILE Chi-restraints excluded: chain Y residue 65 LEU Chi-restraints excluded: chain Y residue 150 HIS Chi-restraints excluded: chain Z residue 56 ILE Chi-restraints excluded: chain AA residue 60 ILE Chi-restraints excluded: chain AA residue 79 LEU Chi-restraints excluded: chain AA residue 117 LEU Chi-restraints excluded: chain BA residue 36 ILE Chi-restraints excluded: chain BA residue 81 THR Chi-restraints excluded: chain BA residue 89 THR Chi-restraints excluded: chain BA residue 91 SER Chi-restraints excluded: chain BA residue 111 ILE Chi-restraints excluded: chain BA residue 114 LEU Chi-restraints excluded: chain BA residue 117 LYS Chi-restraints excluded: chain BA residue 129 THR Chi-restraints excluded: chain BA residue 142 LEU Chi-restraints excluded: chain BA residue 150 ASP Chi-restraints excluded: chain CA residue 40 ILE Chi-restraints excluded: chain CA residue 66 VAL Chi-restraints excluded: chain CA residue 86 ILE Chi-restraints excluded: chain CA residue 160 ILE Chi-restraints excluded: chain DA residue 65 PHE Chi-restraints excluded: chain DA residue 111 ILE Chi-restraints excluded: chain DA residue 112 SER Chi-restraints excluded: chain EA residue 65 LEU Chi-restraints excluded: chain EA residue 96 LEU Chi-restraints excluded: chain EA residue 153 SER Chi-restraints excluded: chain FA residue 107 ASN Chi-restraints excluded: chain FA residue 124 THR Chi-restraints excluded: chain FA residue 147 ASN Chi-restraints excluded: chain GA residue 17 LEU Chi-restraints excluded: chain GA residue 24 LEU Chi-restraints excluded: chain GA residue 26 GLU Chi-restraints excluded: chain GA residue 154 VAL Chi-restraints excluded: chain GA residue 165 TYR Chi-restraints excluded: chain HA residue 44 ASN Chi-restraints excluded: chain HA residue 53 GLU Chi-restraints excluded: chain HA residue 61 GLN Chi-restraints excluded: chain HA residue 75 VAL Chi-restraints excluded: chain HA residue 89 THR Chi-restraints excluded: chain HA residue 108 LEU Chi-restraints excluded: chain HA residue 111 ILE Chi-restraints excluded: chain HA residue 159 GLU Chi-restraints excluded: chain IA residue 29 LYS Chi-restraints excluded: chain JA residue 111 ILE Chi-restraints excluded: chain KA residue 25 LEU Chi-restraints excluded: chain KA residue 44 LEU Chi-restraints excluded: chain KA residue 154 VAL Chi-restraints excluded: chain KA residue 160 ILE Chi-restraints excluded: chain KA residue 165 TYR Chi-restraints excluded: chain LA residue 99 MET Chi-restraints excluded: chain LA residue 107 ASN Chi-restraints excluded: chain LA residue 142 LEU Chi-restraints excluded: chain LA residue 147 ASN Chi-restraints excluded: chain LA residue 153 LEU Chi-restraints excluded: chain MA residue 69 MET Chi-restraints excluded: chain MA residue 72 LEU Chi-restraints excluded: chain NA residue 61 GLN Chi-restraints excluded: chain NA residue 75 VAL Chi-restraints excluded: chain NA residue 81 THR Chi-restraints excluded: chain NA residue 114 LEU Chi-restraints excluded: chain NA residue 129 THR Chi-restraints excluded: chain NA residue 136 MET Chi-restraints excluded: chain NA residue 164 LEU Chi-restraints excluded: chain OA residue 50 GLU Chi-restraints excluded: chain OA residue 56 VAL Chi-restraints excluded: chain OA residue 79 LEU Chi-restraints excluded: chain OA residue 116 GLU Chi-restraints excluded: chain QA residue 7 LYS Chi-restraints excluded: chain QA residue 44 LEU Chi-restraints excluded: chain QA residue 62 GLU Chi-restraints excluded: chain QA residue 111 GLN Chi-restraints excluded: chain QA residue 148 LEU Chi-restraints excluded: chain QA residue 160 ILE Chi-restraints excluded: chain QA residue 165 TYR Chi-restraints excluded: chain RA residue 12 LYS Chi-restraints excluded: chain RA residue 190 GLN Chi-restraints excluded: chain SA residue 56 VAL Chi-restraints excluded: chain SA residue 76 CYS Chi-restraints excluded: chain SA residue 109 ARG Chi-restraints excluded: chain TA residue 44 ASN Chi-restraints excluded: chain TA residue 129 THR Chi-restraints excluded: chain UA residue 56 VAL Chi-restraints excluded: chain UA residue 120 VAL Chi-restraints excluded: chain UA residue 150 HIS Chi-restraints excluded: chain UA residue 154 VAL Chi-restraints excluded: chain VA residue 88 VAL Chi-restraints excluded: chain VA residue 97 LYS Chi-restraints excluded: chain VA residue 125 LEU Chi-restraints excluded: chain VA residue 188 LEU Chi-restraints excluded: chain WA residue 15 LEU Chi-restraints excluded: chain WA residue 44 LEU Chi-restraints excluded: chain WA residue 62 GLU Chi-restraints excluded: chain WA residue 86 ILE Chi-restraints excluded: chain WA residue 159 LYS Chi-restraints excluded: chain WA residue 165 TYR Chi-restraints excluded: chain XA residue 132 MET Chi-restraints excluded: chain YA residue 25 LEU Chi-restraints excluded: chain YA residue 32 LEU Chi-restraints excluded: chain YA residue 56 VAL Chi-restraints excluded: chain ZA residue 36 ILE Chi-restraints excluded: chain ZA residue 56 ILE Chi-restraints excluded: chain ZA residue 75 VAL Chi-restraints excluded: chain ZA residue 89 THR Chi-restraints excluded: chain ZA residue 106 MET Chi-restraints excluded: chain ZA residue 126 ASP Chi-restraints excluded: chain ZA residue 130 GLN Chi-restraints excluded: chain AB residue 69 MET Chi-restraints excluded: chain AB residue 116 GLU Chi-restraints excluded: chain BB residue 137 SER Chi-restraints excluded: chain CB residue 40 ILE Chi-restraints excluded: chain CB residue 109 ARG Chi-restraints excluded: chain CB residue 154 VAL Chi-restraints excluded: chain CB residue 159 LYS Chi-restraints excluded: chain DB residue 114 LEU Chi-restraints excluded: chain EB residue 18 VAL Chi-restraints excluded: chain EB residue 153 SER Chi-restraints excluded: chain FB residue 61 GLN Chi-restraints excluded: chain FB residue 111 ILE Chi-restraints excluded: chain GB residue 40 ILE Chi-restraints excluded: chain GB residue 50 GLU Chi-restraints excluded: chain HB residue 81 THR Chi-restraints excluded: chain HB residue 111 ILE Chi-restraints excluded: chain HB residue 142 LEU Chi-restraints excluded: chain IB residue 18 VAL Chi-restraints excluded: chain IB residue 63 ASP Chi-restraints excluded: chain LB residue 11 LEU Chi-restraints excluded: chain LB residue 111 ILE Chi-restraints excluded: chain LB residue 141 THR Chi-restraints excluded: chain KB residue 18 VAL Chi-restraints excluded: chain KB residue 26 GLU Chi-restraints excluded: chain KB residue 166 LEU Chi-restraints excluded: chain NB residue 84 THR Chi-restraints excluded: chain NB residue 114 LEU Chi-restraints excluded: chain NB residue 129 THR Chi-restraints excluded: chain NB residue 134 ASP Chi-restraints excluded: chain OB residue 40 ILE Chi-restraints excluded: chain OB residue 62 GLU Chi-restraints excluded: chain OB residue 120 VAL Chi-restraints excluded: chain OB residue 159 LYS Chi-restraints excluded: chain OB residue 160 ILE Chi-restraints excluded: chain PB residue 20 ARG Chi-restraints excluded: chain PB residue 80 GLN Chi-restraints excluded: chain QB residue 43 TYR Chi-restraints excluded: chain QB residue 165 TYR Chi-restraints excluded: chain RB residue 44 ASN Chi-restraints excluded: chain RB residue 53 GLU Chi-restraints excluded: chain RB residue 75 VAL Chi-restraints excluded: chain RB residue 81 THR Chi-restraints excluded: chain RB residue 98 SER Chi-restraints excluded: chain RB residue 111 ILE Chi-restraints excluded: chain RB residue 117 LYS Chi-restraints excluded: chain SB residue 64 TYR Chi-restraints excluded: chain SB residue 66 VAL Chi-restraints excluded: chain SB residue 159 LYS Chi-restraints excluded: chain 01 residue 40 ILE Chi-restraints excluded: chain 01 residue 43 TYR Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1260 random chunks: chunk 751 optimal weight: 2.9990 chunk 484 optimal weight: 20.0000 chunk 725 optimal weight: 0.1980 chunk 365 optimal weight: 6.9990 chunk 238 optimal weight: 0.9990 chunk 235 optimal weight: 2.9990 chunk 772 optimal weight: 5.9990 chunk 827 optimal weight: 1.9990 chunk 600 optimal weight: 4.9990 chunk 113 optimal weight: 5.9990 chunk 954 optimal weight: 6.9990 overall best weight: 1.8388 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** JB 3 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** JB 61 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** JB 80 GLN ** MB 34 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** MB 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 121 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 10 ASN C 121 GLN ** D 20 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 145 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 61 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 80 GLN ** E 131 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 148 GLN ** F 20 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 34 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 121 GLN ** H 123 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 7 HIS I 10 ASN I 154 GLN ** J 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 58 HIS ** K 3 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 61 GLN ** K 80 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 148 GLN ** L 20 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 34 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 61 GLN M 154 GLN ** N 20 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 111 GLN ** O 61 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 80 GLN O 121 GLN P 20 ASN ** P 123 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 121 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 148 GLN ** R 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 41 GLN S 61 GLN S 64 ASN S 148 GLN ** W 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 20 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** W 58 HIS ** X 80 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 131 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 148 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 20 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 3 ASN ** Z 61 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 64 ASN ** AA 123 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BA 190 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** CA 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** DA 121 GLN DA 154 GLN ** EA 20 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** EA 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** FA 3 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** FA 80 GLN ** FA 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** FA 148 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** GA 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** GA 34 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** HA 61 GLN HA 121 GLN ** HA 131 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** IA 123 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** IA 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** JA 80 GLN JA 147 ASN JA 154 GLN ** LA 41 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** LA 80 GLN ** LA 131 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** LA 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** MA 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** MA 34 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** MA 123 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** NA 58 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** OA 14 ASN ** OA 20 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** OA 34 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** OA 123 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** PA 7 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** PA 41 GLN ** RA 3 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** RA 80 GLN RA 128 GLN ** RA 148 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** SA 20 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** SA 145 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** TA 61 GLN ** TA 190 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** UA 34 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** UA 123 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** VA 10 ASN ** WA 145 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** XA 3 ASN ** XA 148 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** YA 123 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** ZA 7 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ZA 41 GLN ZA 130 GLN AB 87 GLN AB 150 HIS BB 10 ASN BB 61 GLN DB 121 GLN DB 148 GLN FB 3 ASN FB 41 GLN ** FB 61 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** LB 44 ASN LB 64 ASN LB 154 GLN ** KB 20 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** OB 14 ASN ** OB 20 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** PB 44 ASN PB 61 GLN ** PB 121 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** PB 148 GLN RB 121 GLN ** RB 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** SB 20 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** SB 145 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** SB 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 02 41 GLN ** 02 61 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 02 121 GLN ** 02 131 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 62 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7833 moved from start: 1.2389 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.059 100080 Z= 0.250 Angle : 0.772 15.180 134424 Z= 0.391 Chirality : 0.038 0.316 15912 Planarity : 0.004 0.065 17244 Dihedral : 3.573 20.592 13788 Min Nonbonded Distance : 2.080 Molprobity Statistics. All-atom Clashscore : 17.47 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.08 % Favored : 98.92 % Rotamer: Outliers : 3.26 % Allowed : 32.37 % Favored : 64.37 % 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: 2.80 (0.07), residues: 12636 helix: 2.24 (0.05), residues: 10908 sheet: None (None), residues: 0 loop : -0.72 (0.14), residues: 1728 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.032 0.002 TRPAB 105 HIS 0.009 0.001 HISUA 150 PHE 0.033 0.002 PHE K 65 TYR 0.030 0.001 TYRAA 165 ARG 0.015 0.001 ARG Q 20 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 25272 Ramachandran restraints generated. 12636 Oldfield, 0 Emsley, 12636 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 25272 Ramachandran restraints generated. 12636 Oldfield, 0 Emsley, 12636 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 4941 residues out of total 11124 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 333 poor density : 4608 time to evaluate : 10.877 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: JB 4 MET cc_start: 0.7744 (tpp) cc_final: 0.7082 (ttt) REVERT: JB 41 GLN cc_start: 0.8059 (pp30) cc_final: 0.7706 (pp30) REVERT: JB 78 ARG cc_start: 0.8151 (tpt90) cc_final: 0.7812 (tpt90) REVERT: JB 115 MET cc_start: 0.8368 (mmm) cc_final: 0.8034 (mmt) REVERT: JB 121 GLN cc_start: 0.8663 (tt0) cc_final: 0.8404 (tt0) REVERT: JB 128 GLN cc_start: 0.8983 (tt0) cc_final: 0.8775 (tt0) REVERT: JB 130 GLN cc_start: 0.8147 (tp40) cc_final: 0.7547 (tp-100) REVERT: JB 136 MET cc_start: 0.7585 (mpp) cc_final: 0.7331 (mpt) REVERT: JB 156 MET cc_start: 0.7306 (mmt) cc_final: 0.6926 (mmm) REVERT: A 90 LYS cc_start: 0.8471 (ttpp) cc_final: 0.8181 (ttpp) REVERT: A 100 ASP cc_start: 0.8035 (t0) cc_final: 0.7775 (m-30) REVERT: B 16 ARG cc_start: 0.8318 (tpp80) cc_final: 0.7798 (mmt90) REVERT: B 34 GLN cc_start: 0.7417 (tm-30) cc_final: 0.7167 (tm-30) REVERT: B 62 GLU cc_start: 0.6777 (OUTLIER) cc_final: 0.6272 (tp30) REVERT: B 171 LYS cc_start: 0.8473 (ptpp) cc_final: 0.8256 (mtmm) REVERT: C 133 GLU cc_start: 0.7709 (mm-30) cc_final: 0.7000 (mm-30) REVERT: D 26 GLU cc_start: 0.8194 (tm-30) cc_final: 0.7993 (pp20) REVERT: E 29 GLU cc_start: 0.8950 (tm-30) cc_final: 0.8655 (tm-30) REVERT: E 71 ARG cc_start: 0.6996 (mtm-85) cc_final: 0.6427 (mtt90) REVERT: E 80 GLN cc_start: 0.8401 (tp40) cc_final: 0.8188 (tp-100) REVERT: F 31 GLU cc_start: 0.7241 (tm-30) cc_final: 0.6931 (tm-30) REVERT: G 57 ARG cc_start: 0.8403 (tmm-80) cc_final: 0.8021 (ttp-170) REVERT: G 67 ARG cc_start: 0.8103 (tpp80) cc_final: 0.7752 (ttm-80) REVERT: H 20 ASN cc_start: 0.8514 (m-40) cc_final: 0.8086 (m110) REVERT: H 57 GLU cc_start: 0.7840 (mm-30) cc_final: 0.7563 (tp30) REVERT: H 63 ASP cc_start: 0.6641 (p0) cc_final: 0.6026 (p0) REVERT: I 78 ARG cc_start: 0.8030 (tpt90) cc_final: 0.7800 (tpt90) REVERT: I 100 ASP cc_start: 0.7847 (OUTLIER) cc_final: 0.7603 (m-30) REVERT: I 109 GLU cc_start: 0.7623 (mm-30) cc_final: 0.7400 (mm-30) REVERT: J 16 ARG cc_start: 0.8569 (tpp80) cc_final: 0.8269 (mtm-85) REVERT: J 23 LYS cc_start: 0.8657 (ttmm) cc_final: 0.8352 (ttmm) REVERT: J 118 LYS cc_start: 0.8503 (tppt) cc_final: 0.8250 (tppt) REVERT: K 32 GLU cc_start: 0.8119 (mm-30) cc_final: 0.7594 (mm-30) REVERT: K 73 ASP cc_start: 0.7660 (m-30) cc_final: 0.7318 (m-30) REVERT: K 159 GLU cc_start: 0.8152 (tm-30) cc_final: 0.7778 (tm-30) REVERT: K 162 LEU cc_start: 0.7510 (OUTLIER) cc_final: 0.7208 (pp) REVERT: M 44 ASN cc_start: 0.7061 (OUTLIER) cc_final: 0.6769 (p0) REVERT: M 67 ARG cc_start: 0.8418 (tpp80) cc_final: 0.8100 (ttm-80) REVERT: M 132 MET cc_start: 0.8492 (tpp) cc_final: 0.8076 (tpp) REVERT: N 34 GLN cc_start: 0.7582 (tm-30) cc_final: 0.7322 (tm-30) REVERT: O 58 GLN cc_start: 0.7972 (mm-40) cc_final: 0.7718 (mm-40) REVERT: O 131 GLN cc_start: 0.8435 (mm110) cc_final: 0.8120 (mm110) REVERT: P 20 ASN cc_start: 0.8346 (m-40) cc_final: 0.7995 (m110) REVERT: Q 109 GLU cc_start: 0.7305 (mt-10) cc_final: 0.7054 (mt-10) REVERT: Q 146 GLN cc_start: 0.7996 (tp40) cc_final: 0.7471 (tp-100) REVERT: R 20 ASN cc_start: 0.8646 (m110) cc_final: 0.8270 (m-40) REVERT: S 71 ARG cc_start: 0.7833 (mmt90) cc_final: 0.7519 (mmt90) REVERT: S 119 GLU cc_start: 0.7461 (tp30) cc_final: 0.7239 (tp30) REVERT: T 20 ASN cc_start: 0.8806 (m-40) cc_final: 0.8329 (m110) REVERT: V 73 ASP cc_start: 0.7347 (m-30) cc_final: 0.7043 (m-30) REVERT: V 115 MET cc_start: 0.8313 (mmp) cc_final: 0.8017 (mmm) REVERT: V 117 LYS cc_start: 0.8827 (OUTLIER) cc_final: 0.8568 (tptm) REVERT: W 28 LYS cc_start: 0.8945 (ttpp) cc_final: 0.8615 (tttm) REVERT: W 178 GLU cc_start: 0.7855 (tp30) cc_final: 0.7492 (tm-30) REVERT: X 8 LEU cc_start: 0.8734 (tp) cc_final: 0.8400 (tp) REVERT: X 68 MET cc_start: 0.8001 (mtm) cc_final: 0.7673 (mtp) REVERT: Y 26 GLU cc_start: 0.7297 (mt-10) cc_final: 0.6767 (mt-10) REVERT: Y 65 LEU cc_start: 0.9060 (OUTLIER) cc_final: 0.8717 (tp) REVERT: Y 111 GLN cc_start: 0.8184 (tp-100) cc_final: 0.7930 (tp40) REVERT: Z 56 ILE cc_start: 0.8971 (OUTLIER) cc_final: 0.8715 (mm) REVERT: Z 78 ARG cc_start: 0.8071 (tpt90) cc_final: 0.7799 (tpt90) REVERT: Z 131 GLN cc_start: 0.8643 (tp40) cc_final: 0.8227 (tp40) REVERT: BA 146 GLN cc_start: 0.6491 (pp30) cc_final: 0.6208 (pp30) REVERT: BA 196 ARG cc_start: 0.7484 (mtm-85) cc_final: 0.6937 (mtm-85) REVERT: CA 31 GLU cc_start: 0.7130 (tp30) cc_final: 0.6690 (tp30) REVERT: CA 34 GLN cc_start: 0.7721 (tm-30) cc_final: 0.7476 (tm-30) REVERT: CA 118 LYS cc_start: 0.8393 (tppp) cc_final: 0.7923 (tppp) REVERT: DA 37 GLU cc_start: 0.4830 (mm-30) cc_final: 0.4539 (mm-30) REVERT: DA 45 MET cc_start: 0.7824 (mmp) cc_final: 0.7517 (tpp) REVERT: DA 71 ARG cc_start: 0.7615 (mmt90) cc_final: 0.7235 (mtt-85) REVERT: EA 14 ASN cc_start: 0.9025 (m110) cc_final: 0.8219 (m-40) REVERT: EA 20 ASN cc_start: 0.8081 (m-40) cc_final: 0.7721 (m-40) REVERT: EA 171 LYS cc_start: 0.8546 (mtmm) cc_final: 0.8314 (mtmm) REVERT: FA 71 ARG cc_start: 0.7219 (mtm180) cc_final: 0.6975 (mtm-85) REVERT: FA 85 MET cc_start: 0.7650 (mmp) cc_final: 0.6911 (mmt) REVERT: FA 130 GLN cc_start: 0.8150 (tp40) cc_final: 0.7517 (tp-100) REVERT: FA 134 ASP cc_start: 0.7228 (m-30) cc_final: 0.6745 (m-30) REVERT: HA 68 MET cc_start: 0.8173 (mtm) cc_final: 0.7947 (mtp) REVERT: HA 108 LEU cc_start: 0.9517 (OUTLIER) cc_final: 0.9278 (mp) REVERT: HA 163 ASP cc_start: 0.7751 (t0) cc_final: 0.7373 (t0) REVERT: IA 31 GLU cc_start: 0.7399 (tp30) cc_final: 0.7120 (tp30) REVERT: JA 42 LYS cc_start: 0.8877 (mtmt) cc_final: 0.8528 (mtmt) REVERT: JA 68 MET cc_start: 0.7347 (mtp) cc_final: 0.7064 (mtp) REVERT: JA 71 ARG cc_start: 0.7778 (mmt90) cc_final: 0.7488 (mtt-85) REVERT: KA 59 ILE cc_start: 0.8954 (pt) cc_final: 0.8713 (mt) REVERT: KA 165 TYR cc_start: 0.8084 (OUTLIER) cc_final: 0.7584 (t80) REVERT: LA 80 GLN cc_start: 0.8387 (tp40) cc_final: 0.8075 (tp-100) REVERT: LA 128 GLN cc_start: 0.9011 (tt0) cc_final: 0.8808 (tt0) REVERT: NA 4 MET cc_start: 0.6738 (ttm) cc_final: 0.6434 (ttp) REVERT: NA 73 ASP cc_start: 0.7621 (m-30) cc_final: 0.7268 (m-30) REVERT: NA 78 ARG cc_start: 0.8011 (tpt90) cc_final: 0.7619 (tpt90) REVERT: NA 130 GLN cc_start: 0.8667 (tm-30) cc_final: 0.8363 (tm-30) REVERT: NA 132 MET cc_start: 0.6435 (mmm) cc_final: 0.6216 (mmm) REVERT: NA 136 MET cc_start: 0.8230 (OUTLIER) cc_final: 0.7346 (mpp) REVERT: PA 154 GLN cc_start: 0.7633 (tm-30) cc_final: 0.7149 (pp30) REVERT: RA 132 MET cc_start: 0.7632 (ttp) cc_final: 0.7143 (mtp) REVERT: TA 45 MET cc_start: 0.6347 (tpp) cc_final: 0.6023 (mmp) REVERT: UA 62 GLU cc_start: 0.7578 (tp30) cc_final: 0.7350 (tp30) REVERT: UA 76 CYS cc_start: 0.7923 (m) cc_final: 0.7659 (m) REVERT: UA 171 LYS cc_start: 0.8025 (ptpp) cc_final: 0.7802 (ptpp) REVERT: WA 26 GLU cc_start: 0.6889 (mt-10) cc_final: 0.6645 (mt-10) REVERT: WA 31 GLU cc_start: 0.8044 (tm-30) cc_final: 0.7763 (tm-30) REVERT: WA 118 LYS cc_start: 0.8172 (tppt) cc_final: 0.6535 (tppt) REVERT: WA 165 TYR cc_start: 0.7694 (OUTLIER) cc_final: 0.7287 (t80) REVERT: XA 73 ASP cc_start: 0.7150 (m-30) cc_final: 0.6931 (m-30) REVERT: XA 128 GLN cc_start: 0.8731 (tm-30) cc_final: 0.8463 (tt0) REVERT: YA 75 TYR cc_start: 0.7920 (m-80) cc_final: 0.7612 (m-10) REVERT: YA 109 ARG cc_start: 0.8637 (OUTLIER) cc_final: 0.8201 (ttm110) REVERT: ZA 35 LYS cc_start: 0.9066 (mttm) cc_final: 0.8776 (mttt) REVERT: ZA 126 ASP cc_start: 0.7549 (OUTLIER) cc_final: 0.7118 (m-30) REVERT: ZA 128 GLN cc_start: 0.9014 (tt0) cc_final: 0.8728 (tt0) REVERT: ZA 131 GLN cc_start: 0.8463 (tp40) cc_final: 0.8088 (tp40) REVERT: ZA 132 MET cc_start: 0.8337 (tpp) cc_final: 0.7887 (tpp) REVERT: BB 73 ASP cc_start: 0.7436 (m-30) cc_final: 0.7038 (m-30) REVERT: CB 31 GLU cc_start: 0.7894 (tp30) cc_final: 0.7638 (tm-30) REVERT: CB 69 MET cc_start: 0.8212 (ptp) cc_final: 0.7978 (mtp) REVERT: CB 87 GLN cc_start: 0.8033 (mt0) cc_final: 0.7381 (mt0) REVERT: CB 120 VAL cc_start: 0.8732 (t) cc_final: 0.8467 (t) REVERT: DB 35 LYS cc_start: 0.8582 (ttmm) cc_final: 0.8362 (tptt) REVERT: EB 111 GLN cc_start: 0.7761 (mm-40) cc_final: 0.7523 (mm110) REVERT: FB 99 MET cc_start: 0.7385 (mmp) cc_final: 0.7146 (mmp) REVERT: FB 131 GLN cc_start: 0.8288 (tp40) cc_final: 0.7972 (tp40) REVERT: FB 132 MET cc_start: 0.8434 (tpp) cc_final: 0.7999 (tpp) REVERT: FB 191 ARG cc_start: 0.8514 (tpp80) cc_final: 0.8297 (tpp80) REVERT: HB 80 GLN cc_start: 0.8077 (tp-100) cc_final: 0.7653 (tp-100) REVERT: HB 85 MET cc_start: 0.8293 (mmt) cc_final: 0.7954 (mmm) REVERT: HB 111 ILE cc_start: 0.7964 (OUTLIER) cc_final: 0.7734 (mm) REVERT: HB 117 LYS cc_start: 0.8325 (mmmm) cc_final: 0.8015 (tmtt) REVERT: HB 121 GLN cc_start: 0.7262 (mt0) cc_final: 0.6970 (mt0) REVERT: HB 130 GLN cc_start: 0.7458 (tm-30) cc_final: 0.7143 (tm-30) REVERT: IB 118 LYS cc_start: 0.7854 (tppp) cc_final: 0.7549 (tppt) REVERT: LB 8 LEU cc_start: 0.8812 (tp) cc_final: 0.8495 (tp) REVERT: LB 35 LYS cc_start: 0.8392 (ttmm) cc_final: 0.7928 (tptt) REVERT: LB 42 LYS cc_start: 0.8888 (mtmt) cc_final: 0.8662 (mtmt) REVERT: LB 71 ARG cc_start: 0.7679 (mmt90) cc_final: 0.7409 (mtt-85) REVERT: LB 146 GLN cc_start: 0.8299 (tp40) cc_final: 0.8084 (tp40) REVERT: KB 78 LEU cc_start: 0.9030 (tp) cc_final: 0.8752 (tp) REVERT: NB 54 ASN cc_start: 0.8619 (t0) cc_final: 0.8402 (t0) REVERT: NB 131 GLN cc_start: 0.8590 (mm110) cc_final: 0.8309 (mm110) REVERT: NB 132 MET cc_start: 0.7656 (tpt) cc_final: 0.7450 (mmm) REVERT: QB 30 THR cc_start: 0.9248 (m) cc_final: 0.9027 (p) REVERT: QB 100 VAL cc_start: 0.9399 (t) cc_final: 0.9197 (p) REVERT: RB 73 ASP cc_start: 0.7492 (m-30) cc_final: 0.7050 (m-30) REVERT: RB 130 GLN cc_start: 0.8342 (tm-30) cc_final: 0.8054 (tm-30) REVERT: RB 136 MET cc_start: 0.8089 (mpp) cc_final: 0.7659 (mtm) REVERT: RB 151 MET cc_start: 0.7593 (mmm) cc_final: 0.7346 (mmp) REVERT: SB 20 ASN cc_start: 0.8496 (m-40) cc_final: 0.8184 (m110) REVERT: SB 26 GLU cc_start: 0.7899 (tm-30) cc_final: 0.7672 (tm-30) REVERT: SB 28 LYS cc_start: 0.8683 (ttpp) cc_final: 0.8411 (ttmm) REVERT: 02 45 MET cc_start: 0.8020 (mmp) cc_final: 0.7781 (tpp) REVERT: 02 109 GLU cc_start: 0.7475 (mp0) cc_final: 0.7202 (mp0) REVERT: 02 154 GLN cc_start: 0.7838 (tm-30) cc_final: 0.7517 (pp30) outliers start: 333 outliers final: 206 residues processed: 4736 average time/residue: 0.9116 time to fit residues: 7243.7031 Evaluate side-chains 4607 residues out of total 11124 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 220 poor density : 4387 time to evaluate : 8.876 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain JB residue 56 ILE Chi-restraints excluded: chain JB residue 107 ASN Chi-restraints excluded: chain JB residue 192 LEU Chi-restraints excluded: chain MB residue 60 ILE Chi-restraints excluded: chain MB residue 150 HIS Chi-restraints excluded: chain A residue 53 GLU Chi-restraints excluded: chain A residue 114 LEU Chi-restraints excluded: chain B residue 40 ILE Chi-restraints excluded: chain B residue 62 GLU Chi-restraints excluded: chain B residue 148 LEU Chi-restraints excluded: chain B residue 149 MET Chi-restraints excluded: chain B residue 159 LYS Chi-restraints excluded: chain B residue 160 ILE Chi-restraints excluded: chain C residue 188 LEU Chi-restraints excluded: chain D residue 62 GLU Chi-restraints excluded: chain E residue 36 ILE Chi-restraints excluded: chain E residue 66 LEU Chi-restraints excluded: chain E residue 97 LYS Chi-restraints excluded: chain F residue 69 MET Chi-restraints excluded: chain F residue 79 LEU Chi-restraints excluded: chain F residue 89 MET Chi-restraints excluded: chain G residue 4 MET Chi-restraints excluded: chain G residue 44 ASN Chi-restraints excluded: chain G residue 61 GLN Chi-restraints excluded: chain G residue 98 SER Chi-restraints excluded: chain G residue 138 SER Chi-restraints excluded: chain G residue 156 MET Chi-restraints excluded: chain H residue 79 LEU Chi-restraints excluded: chain H residue 148 LEU Chi-restraints excluded: chain I residue 75 VAL Chi-restraints excluded: chain I residue 100 ASP Chi-restraints excluded: chain I residue 142 LEU Chi-restraints excluded: chain J residue 28 LYS Chi-restraints excluded: chain J residue 66 VAL Chi-restraints excluded: chain J residue 124 LEU Chi-restraints excluded: chain J residue 159 LYS Chi-restraints excluded: chain K residue 112 SER Chi-restraints excluded: chain K residue 162 LEU Chi-restraints excluded: chain L residue 27 LYS Chi-restraints excluded: chain L residue 165 TYR Chi-restraints excluded: chain M residue 3 ASN Chi-restraints excluded: chain M residue 11 LEU Chi-restraints excluded: chain M residue 36 ILE Chi-restraints excluded: chain M residue 44 ASN Chi-restraints excluded: chain M residue 127 VAL Chi-restraints excluded: chain N residue 35 LYS Chi-restraints excluded: chain N residue 40 ILE Chi-restraints excluded: chain N residue 160 ILE Chi-restraints excluded: chain O residue 27 LYS Chi-restraints excluded: chain O residue 53 GLU Chi-restraints excluded: chain O residue 111 ILE Chi-restraints excluded: chain O residue 195 LEU Chi-restraints excluded: chain P residue 30 THR Chi-restraints excluded: chain P residue 120 VAL Chi-restraints excluded: chain P residue 154 VAL Chi-restraints excluded: chain P residue 159 LYS Chi-restraints excluded: chain Q residue 41 GLN Chi-restraints excluded: chain Q residue 112 SER Chi-restraints excluded: chain Q residue 117 LYS Chi-restraints excluded: chain R residue 60 ILE Chi-restraints excluded: chain R residue 72 LEU Chi-restraints excluded: chain R residue 89 MET Chi-restraints excluded: chain R residue 165 TYR Chi-restraints excluded: chain S residue 36 ILE Chi-restraints excluded: chain S residue 81 THR Chi-restraints excluded: chain S residue 111 ILE Chi-restraints excluded: chain S residue 147 ASN Chi-restraints excluded: chain T residue 40 ILE Chi-restraints excluded: chain T residue 72 LEU Chi-restraints excluded: chain T residue 79 LEU Chi-restraints excluded: chain V residue 53 GLU Chi-restraints excluded: chain V residue 91 SER Chi-restraints excluded: chain V residue 117 LYS Chi-restraints excluded: chain V residue 138 SER Chi-restraints excluded: chain W residue 62 GLU Chi-restraints excluded: chain W residue 159 LYS Chi-restraints excluded: chain X residue 65 PHE Chi-restraints excluded: chain X residue 100 ASP Chi-restraints excluded: chain X residue 106 MET Chi-restraints excluded: chain X residue 112 SER Chi-restraints excluded: chain X residue 114 LEU Chi-restraints excluded: chain Y residue 65 LEU Chi-restraints excluded: chain Y residue 103 LEU Chi-restraints excluded: chain Y residue 150 HIS Chi-restraints excluded: chain Z residue 44 ASN Chi-restraints excluded: chain Z residue 56 ILE Chi-restraints excluded: chain Z residue 97 LYS Chi-restraints excluded: chain AA residue 79 LEU Chi-restraints excluded: chain BA residue 89 THR Chi-restraints excluded: chain BA residue 91 SER Chi-restraints excluded: chain BA residue 111 ILE Chi-restraints excluded: chain BA residue 114 LEU Chi-restraints excluded: chain BA residue 142 LEU Chi-restraints excluded: chain BA residue 159 GLU Chi-restraints excluded: chain CA residue 66 VAL Chi-restraints excluded: chain CA residue 86 ILE Chi-restraints excluded: chain CA residue 116 GLU Chi-restraints excluded: chain CA residue 160 ILE Chi-restraints excluded: chain DA residue 65 PHE Chi-restraints excluded: chain DA residue 97 LYS Chi-restraints excluded: chain DA residue 111 ILE Chi-restraints excluded: chain DA residue 112 SER Chi-restraints excluded: chain DA residue 154 GLN Chi-restraints excluded: chain EA residue 65 LEU Chi-restraints excluded: chain EA residue 96 LEU Chi-restraints excluded: chain EA residue 153 SER Chi-restraints excluded: chain FA residue 124 THR Chi-restraints excluded: chain FA residue 147 ASN Chi-restraints excluded: chain GA residue 24 LEU Chi-restraints excluded: chain GA residue 26 GLU Chi-restraints excluded: chain GA residue 60 ILE Chi-restraints excluded: chain GA residue 154 VAL Chi-restraints excluded: chain HA residue 36 ILE Chi-restraints excluded: chain HA residue 44 ASN Chi-restraints excluded: chain HA residue 53 GLU Chi-restraints excluded: chain HA residue 75 VAL Chi-restraints excluded: chain HA residue 108 LEU Chi-restraints excluded: chain HA residue 111 ILE Chi-restraints excluded: chain HA residue 129 THR Chi-restraints excluded: chain HA residue 159 GLU Chi-restraints excluded: chain IA residue 29 LYS Chi-restraints excluded: chain IA residue 159 LYS Chi-restraints excluded: chain JA residue 111 ILE Chi-restraints excluded: chain KA residue 62 GLU Chi-restraints excluded: chain KA residue 153 SER Chi-restraints excluded: chain KA residue 165 TYR Chi-restraints excluded: chain LA residue 107 ASN Chi-restraints excluded: chain LA residue 132 MET Chi-restraints excluded: chain LA residue 142 LEU Chi-restraints excluded: chain NA residue 61 GLN Chi-restraints excluded: chain NA residue 81 THR Chi-restraints excluded: chain NA residue 129 THR Chi-restraints excluded: chain NA residue 136 MET Chi-restraints excluded: chain NA residue 164 LEU Chi-restraints excluded: chain OA residue 50 GLU Chi-restraints excluded: chain OA residue 56 VAL Chi-restraints excluded: chain OA residue 64 TYR Chi-restraints excluded: chain OA residue 66 VAL Chi-restraints excluded: chain OA residue 116 GLU Chi-restraints excluded: chain OA residue 148 LEU Chi-restraints excluded: chain QA residue 7 LYS Chi-restraints excluded: chain QA residue 44 LEU Chi-restraints excluded: chain QA residue 62 GLU Chi-restraints excluded: chain QA residue 165 TYR Chi-restraints excluded: chain RA residue 12 LYS Chi-restraints excluded: chain RA residue 122 PHE Chi-restraints excluded: chain RA residue 190 GLN Chi-restraints excluded: chain SA residue 32 LEU Chi-restraints excluded: chain SA residue 109 ARG Chi-restraints excluded: chain TA residue 36 ILE Chi-restraints excluded: chain TA residue 44 ASN Chi-restraints excluded: chain TA residue 75 VAL Chi-restraints excluded: chain TA residue 81 THR Chi-restraints excluded: chain TA residue 129 THR Chi-restraints excluded: chain UA residue 56 VAL Chi-restraints excluded: chain UA residue 150 HIS Chi-restraints excluded: chain UA residue 154 VAL Chi-restraints excluded: chain VA residue 97 LYS Chi-restraints excluded: chain VA residue 125 LEU Chi-restraints excluded: chain VA residue 142 LEU Chi-restraints excluded: chain VA residue 188 LEU Chi-restraints excluded: chain WA residue 15 LEU Chi-restraints excluded: chain WA residue 44 LEU Chi-restraints excluded: chain WA residue 159 LYS Chi-restraints excluded: chain WA residue 165 TYR Chi-restraints excluded: chain XA residue 119 GLU Chi-restraints excluded: chain XA residue 132 MET Chi-restraints excluded: chain YA residue 18 VAL Chi-restraints excluded: chain YA residue 25 LEU Chi-restraints excluded: chain YA residue 56 VAL Chi-restraints excluded: chain YA residue 109 ARG Chi-restraints excluded: chain ZA residue 36 ILE Chi-restraints excluded: chain ZA residue 56 ILE Chi-restraints excluded: chain ZA residue 106 MET Chi-restraints excluded: chain ZA residue 126 ASP Chi-restraints excluded: chain ZA residue 129 THR Chi-restraints excluded: chain ZA residue 130 GLN Chi-restraints excluded: chain ZA residue 156 MET Chi-restraints excluded: chain AB residue 69 MET Chi-restraints excluded: chain BB residue 88 VAL Chi-restraints excluded: chain BB residue 111 ILE Chi-restraints excluded: chain BB residue 137 SER Chi-restraints excluded: chain BB residue 142 LEU Chi-restraints excluded: chain CB residue 154 VAL Chi-restraints excluded: chain CB residue 159 LYS Chi-restraints excluded: chain DB residue 112 SER Chi-restraints excluded: chain DB residue 114 LEU Chi-restraints excluded: chain DB residue 148 GLN Chi-restraints excluded: chain EB residue 18 VAL Chi-restraints excluded: chain FB residue 61 GLN Chi-restraints excluded: chain GB residue 50 GLU Chi-restraints excluded: chain GB residue 103 LEU Chi-restraints excluded: chain HB residue 91 SER Chi-restraints excluded: chain HB residue 111 ILE Chi-restraints excluded: chain HB residue 129 THR Chi-restraints excluded: chain HB residue 142 LEU Chi-restraints excluded: chain HB residue 164 LEU Chi-restraints excluded: chain IB residue 18 VAL Chi-restraints excluded: chain IB residue 63 ASP Chi-restraints excluded: chain LB residue 111 ILE Chi-restraints excluded: chain LB residue 141 THR Chi-restraints excluded: chain KB residue 18 VAL Chi-restraints excluded: chain KB residue 26 GLU Chi-restraints excluded: chain NB residue 114 LEU Chi-restraints excluded: chain NB residue 135 THR Chi-restraints excluded: chain OB residue 14 ASN Chi-restraints excluded: chain OB residue 40 ILE Chi-restraints excluded: chain OB residue 62 GLU Chi-restraints excluded: chain OB residue 160 ILE Chi-restraints excluded: chain PB residue 65 PHE Chi-restraints excluded: chain PB residue 80 GLN Chi-restraints excluded: chain PB residue 111 ILE Chi-restraints excluded: chain QB residue 43 TYR Chi-restraints excluded: chain QB residue 165 TYR Chi-restraints excluded: chain RB residue 44 ASN Chi-restraints excluded: chain RB residue 75 VAL Chi-restraints excluded: chain RB residue 111 ILE Chi-restraints excluded: chain SB residue 159 LYS Chi-restraints excluded: chain 01 residue 43 TYR Chi-restraints excluded: chain 01 residue 160 ILE Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1260 random chunks: chunk 1104 optimal weight: 7.9990 chunk 1163 optimal weight: 0.9990 chunk 1061 optimal weight: 2.9990 chunk 1131 optimal weight: 7.9990 chunk 681 optimal weight: 8.9990 chunk 493 optimal weight: 5.9990 chunk 888 optimal weight: 6.9990 chunk 347 optimal weight: 0.9980 chunk 1022 optimal weight: 5.9990 chunk 1070 optimal weight: 8.9990 chunk 1127 optimal weight: 9.9990 overall best weight: 3.3988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** JB 3 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** JB 61 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** MB 34 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** MB 111 GLN A 61 GLN ** A 121 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 190 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 10 ASN C 80 GLN ** C 131 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 20 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 145 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 3 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 64 ASN ** F 20 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 34 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 64 ASN ** H 123 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 7 HIS I 10 ASN I 121 GLN I 154 GLN ** J 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 20 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 80 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 148 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 34 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 154 GLN N 14 ASN ** N 20 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 58 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** O 10 ASN O 60 ASN ** O 61 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 80 GLN O 128 GLN ** O 131 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 147 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 154 GLN ** P 123 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 64 ASN ** Q 80 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 121 GLN ** Q 131 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 148 GLN ** R 20 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 61 GLN S 64 ASN S 154 GLN T 87 GLN V 121 GLN W 14 ASN ** W 20 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 3 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 7 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 131 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 148 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 20 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 61 GLN Z 64 ASN ** AA 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AA 123 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** BA 58 GLN BA 61 GLN ** BA 190 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** CA 58 HIS CA 123 GLN ** CA 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DA 7 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** EA 20 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** EA 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** FA 3 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** FA 80 GLN FA 121 GLN ** FA 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** FA 148 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** HA 61 GLN ** HA 121 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** HA 131 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** HA 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** IA 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** IA 58 HIS ** IA 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** JA 121 GLN LA 131 GLN ** LA 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** NA 58 GLN ** OA 20 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** OA 123 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** PA 7 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** PA 44 ASN QA 20 ASN ** QA 123 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** RA 3 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** RA 80 GLN ** RA 148 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** TA 61 GLN ** TA 190 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** UA 34 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** UA 123 GLN VA 10 ASN VA 121 GLN ** WA 145 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** XA 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** XA 148 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** YA 123 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ZA 41 GLN AB 150 HIS BB 51 HIS ** BB 61 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** BB 80 GLN ** DB 3 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** DB 61 GLN DB 80 GLN DB 148 GLN FB 41 GLN ** FB 61 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** FB 146 GLN ** FB 190 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** HB 61 GLN ** IB 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** LB 41 GLN ** LB 80 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** KB 20 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** OB 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** OB 20 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** OB 58 HIS PB 44 ASN ** PB 121 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** PB 131 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** PB 148 GLN ** QB 174 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** RB 61 GLN ** RB 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** SB 20 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** SB 123 GLN ** SB 145 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** SB 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 02 7 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 02 41 GLN ** 02 61 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 02 80 GLN ** 02 131 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 02 148 GLN ** 01 20 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 01 123 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 65 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7979 moved from start: 1.3360 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.083 100080 Z= 0.301 Angle : 0.833 18.811 134424 Z= 0.425 Chirality : 0.040 0.294 15912 Planarity : 0.004 0.067 17244 Dihedral : 3.776 21.168 13788 Min Nonbonded Distance : 2.058 Molprobity Statistics. All-atom Clashscore : 18.43 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.31 % Favored : 98.69 % Rotamer: Outliers : 3.51 % Allowed : 33.03 % Favored : 63.46 % 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: 2.50 (0.07), residues: 12636 helix: 2.02 (0.05), residues: 10908 sheet: None (None), residues: 0 loop : -0.72 (0.14), residues: 1728 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.037 0.003 TRPGA 105 HIS 0.008 0.001 HISLA 51 PHE 0.037 0.002 PHE K 65 TYR 0.033 0.002 TYRGA 165 ARG 0.018 0.001 ARGLA 191 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 25272 Ramachandran restraints generated. 12636 Oldfield, 0 Emsley, 12636 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 25272 Ramachandran restraints generated. 12636 Oldfield, 0 Emsley, 12636 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 5030 residues out of total 11124 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 359 poor density : 4671 time to evaluate : 8.926 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: JB 78 ARG cc_start: 0.8156 (tpt90) cc_final: 0.7845 (tpt90) REVERT: JB 104 LYS cc_start: 0.8561 (ttpp) cc_final: 0.8281 (mtpp) REVERT: JB 107 ASN cc_start: 0.9089 (OUTLIER) cc_final: 0.8748 (p0) REVERT: JB 115 MET cc_start: 0.8442 (mmm) cc_final: 0.8166 (mmm) REVERT: A 68 MET cc_start: 0.8054 (mmm) cc_final: 0.7716 (mtp) REVERT: B 34 GLN cc_start: 0.7737 (tm-30) cc_final: 0.7469 (tm-30) REVERT: B 62 GLU cc_start: 0.7312 (OUTLIER) cc_final: 0.6895 (tp30) REVERT: B 171 LYS cc_start: 0.8638 (ptpp) cc_final: 0.8360 (mtmm) REVERT: C 45 MET cc_start: 0.7874 (mmm) cc_final: 0.7441 (mmm) REVERT: C 73 ASP cc_start: 0.7659 (m-30) cc_final: 0.7297 (m-30) REVERT: D 31 GLU cc_start: 0.7979 (tm-30) cc_final: 0.7748 (tp30) REVERT: D 118 LYS cc_start: 0.8007 (ttmm) cc_final: 0.7536 (mttm) REVERT: E 80 GLN cc_start: 0.8526 (tp40) cc_final: 0.8279 (tp-100) REVERT: F 31 GLU cc_start: 0.7461 (tm-30) cc_final: 0.7128 (tm-30) REVERT: G 57 ARG cc_start: 0.8160 (tmm-80) cc_final: 0.7911 (ttp80) REVERT: H 20 ASN cc_start: 0.8581 (m-40) cc_final: 0.8310 (m110) REVERT: H 57 GLU cc_start: 0.7996 (mm-30) cc_final: 0.7721 (tp30) REVERT: H 118 LYS cc_start: 0.8402 (tppt) cc_final: 0.8159 (mttp) REVERT: I 78 ARG cc_start: 0.8049 (tpt90) cc_final: 0.7844 (tpt90) REVERT: I 100 ASP cc_start: 0.8026 (OUTLIER) cc_final: 0.7762 (m-30) REVERT: I 146 GLN cc_start: 0.6657 (pp30) cc_final: 0.5982 (pp30) REVERT: J 14 ASN cc_start: 0.8971 (m-40) cc_final: 0.8398 (m-40) REVERT: K 4 MET cc_start: 0.7714 (ttp) cc_final: 0.7331 (ttp) REVERT: K 32 GLU cc_start: 0.8187 (mm-30) cc_final: 0.7684 (mm-30) REVERT: K 73 ASP cc_start: 0.7739 (m-30) cc_final: 0.7443 (m-30) REVERT: K 159 GLU cc_start: 0.8271 (tm-30) cc_final: 0.7955 (tm-30) REVERT: K 162 LEU cc_start: 0.7649 (OUTLIER) cc_final: 0.7324 (pp) REVERT: M 44 ASN cc_start: 0.7344 (OUTLIER) cc_final: 0.6868 (p0) REVERT: M 67 ARG cc_start: 0.8416 (tpp80) cc_final: 0.8169 (ttm-80) REVERT: N 62 GLU cc_start: 0.7393 (OUTLIER) cc_final: 0.7122 (tp30) REVERT: N 173 TYR cc_start: 0.7657 (m-80) cc_final: 0.7396 (m-80) REVERT: O 24 LYS cc_start: 0.8567 (ttpp) cc_final: 0.8294 (ttpp) REVERT: O 131 GLN cc_start: 0.8427 (mm110) cc_final: 0.7910 (mm110) REVERT: O 147 ASN cc_start: 0.8189 (m-40) cc_final: 0.7941 (m-40) REVERT: P 31 GLU cc_start: 0.8042 (tp30) cc_final: 0.7603 (tp30) REVERT: P 35 LYS cc_start: 0.8283 (ttmt) cc_final: 0.7916 (ttmm) REVERT: P 38 LYS cc_start: 0.7940 (tppt) cc_final: 0.7700 (tppt) REVERT: P 118 LYS cc_start: 0.8008 (mmtm) cc_final: 0.7400 (mmtm) REVERT: P 149 MET cc_start: 0.8032 (ppp) cc_final: 0.7750 (ppp) REVERT: Q 3 ASN cc_start: 0.6919 (m-40) cc_final: 0.6479 (t0) REVERT: Q 67 ARG cc_start: 0.8175 (ttp80) cc_final: 0.7969 (ttp-110) REVERT: Q 99 MET cc_start: 0.8164 (mmm) cc_final: 0.7749 (mmp) REVERT: Q 146 GLN cc_start: 0.7980 (tp40) cc_final: 0.7552 (tp-100) REVERT: R 20 ASN cc_start: 0.8722 (m110) cc_final: 0.8446 (m-40) REVERT: R 111 GLN cc_start: 0.8303 (tp40) cc_final: 0.8097 (tp40) REVERT: S 80 GLN cc_start: 0.8657 (tm-30) cc_final: 0.8190 (tm-30) REVERT: S 119 GLU cc_start: 0.7480 (tp30) cc_final: 0.7214 (tp30) REVERT: T 14 ASN cc_start: 0.8847 (m110) cc_final: 0.8567 (m-40) REVERT: T 20 ASN cc_start: 0.8899 (m-40) cc_final: 0.8271 (m110) REVERT: T 24 LEU cc_start: 0.8884 (mt) cc_final: 0.8612 (mm) REVERT: T 118 LYS cc_start: 0.8282 (tppt) cc_final: 0.7762 (mmtp) REVERT: V 71 ARG cc_start: 0.8132 (ttm-80) cc_final: 0.7886 (ttm-80) REVERT: V 73 ASP cc_start: 0.7596 (m-30) cc_final: 0.7274 (m-30) REVERT: V 117 LYS cc_start: 0.8953 (OUTLIER) cc_final: 0.8741 (tttp) REVERT: W 34 GLN cc_start: 0.7825 (tm-30) cc_final: 0.7589 (tm-30) REVERT: W 77 ASP cc_start: 0.8131 (t0) cc_final: 0.7884 (t0) REVERT: W 173 TYR cc_start: 0.7683 (m-80) cc_final: 0.7413 (m-80) REVERT: W 178 GLU cc_start: 0.7849 (tp30) cc_final: 0.7615 (tm-30) REVERT: X 44 ASN cc_start: 0.8241 (m110) cc_final: 0.7856 (m110) REVERT: X 73 ASP cc_start: 0.7773 (m-30) cc_final: 0.7569 (m-30) REVERT: X 191 ARG cc_start: 0.7947 (ptp-170) cc_final: 0.7660 (ptp90) REVERT: Y 26 GLU cc_start: 0.7283 (mt-10) cc_final: 0.6919 (mt-10) REVERT: Y 111 GLN cc_start: 0.8270 (tp-100) cc_final: 0.8056 (tp40) REVERT: Z 56 ILE cc_start: 0.9093 (OUTLIER) cc_final: 0.8805 (mm) REVERT: Z 78 ARG cc_start: 0.8056 (tpt90) cc_final: 0.7719 (tpt90) REVERT: Z 128 GLN cc_start: 0.8969 (tt0) cc_final: 0.8696 (tt0) REVERT: AA 72 LEU cc_start: 0.9075 (OUTLIER) cc_final: 0.8863 (mp) REVERT: BA 196 ARG cc_start: 0.7417 (mtm-85) cc_final: 0.7146 (mtm-85) REVERT: CA 31 GLU cc_start: 0.7412 (tp30) cc_final: 0.7128 (tp30) REVERT: CA 34 GLN cc_start: 0.7964 (tm-30) cc_final: 0.7576 (tm-30) REVERT: CA 104 ILE cc_start: 0.8982 (pt) cc_final: 0.8487 (mm) REVERT: CA 118 LYS cc_start: 0.8545 (tppp) cc_final: 0.8213 (tppp) REVERT: EA 171 LYS cc_start: 0.8528 (mtmm) cc_final: 0.8310 (mtmm) REVERT: FA 21 SER cc_start: 0.9018 (m) cc_final: 0.8775 (m) REVERT: FA 71 ARG cc_start: 0.7178 (mtm180) cc_final: 0.6891 (mtp180) REVERT: FA 130 GLN cc_start: 0.8181 (tp40) cc_final: 0.7599 (tp-100) REVERT: FA 134 ASP cc_start: 0.7288 (m-30) cc_final: 0.6892 (m-30) REVERT: GA 31 GLU cc_start: 0.7067 (tm-30) cc_final: 0.6774 (tm-30) REVERT: GA 123 GLN cc_start: 0.6478 (tm-30) cc_final: 0.5941 (tm-30) REVERT: GA 154 VAL cc_start: 0.8596 (OUTLIER) cc_final: 0.8347 (m) REVERT: HA 68 MET cc_start: 0.8251 (mtm) cc_final: 0.8013 (mtp) REVERT: HA 71 ARG cc_start: 0.8032 (mmt90) cc_final: 0.7755 (mmt90) REVERT: HA 85 MET cc_start: 0.8201 (mmp) cc_final: 0.7620 (mmt) REVERT: HA 108 LEU cc_start: 0.9579 (OUTLIER) cc_final: 0.9349 (mp) REVERT: HA 163 ASP cc_start: 0.7860 (t0) cc_final: 0.7628 (t0) REVERT: IA 75 TYR cc_start: 0.8526 (m-10) cc_final: 0.8271 (m-80) REVERT: JA 42 LYS cc_start: 0.8950 (mtmt) cc_final: 0.8584 (mtmt) REVERT: JA 57 ARG cc_start: 0.8472 (tmm160) cc_final: 0.6534 (mmt180) REVERT: JA 68 MET cc_start: 0.7566 (mtp) cc_final: 0.7332 (mtp) REVERT: JA 71 ARG cc_start: 0.7950 (mmt90) cc_final: 0.7580 (mtt-85) REVERT: JA 132 MET cc_start: 0.7981 (mmm) cc_final: 0.7576 (tmm) REVERT: KA 29 LYS cc_start: 0.9522 (tppt) cc_final: 0.9279 (mttm) REVERT: KA 70 GLU cc_start: 0.7997 (tm-30) cc_final: 0.7791 (tm-30) REVERT: LA 42 LYS cc_start: 0.8851 (mmtp) cc_final: 0.8634 (mttp) REVERT: MA 79 LEU cc_start: 0.9465 (tp) cc_final: 0.9250 (tp) REVERT: MA 149 MET cc_start: 0.7935 (mmm) cc_final: 0.7523 (mmm) REVERT: NA 4 MET cc_start: 0.6952 (ttm) cc_final: 0.6744 (ttp) REVERT: NA 73 ASP cc_start: 0.7664 (m-30) cc_final: 0.7322 (m-30) REVERT: NA 130 GLN cc_start: 0.8607 (tm-30) cc_final: 0.8247 (tm-30) REVERT: NA 136 MET cc_start: 0.8153 (OUTLIER) cc_final: 0.7819 (mpp) REVERT: RA 58 GLN cc_start: 0.8297 (mm-40) cc_final: 0.8053 (tp40) REVERT: TA 45 MET cc_start: 0.6353 (tpp) cc_final: 0.6132 (mmp) REVERT: TA 54 ASN cc_start: 0.8907 (t0) cc_final: 0.8583 (t0) REVERT: TA 71 ARG cc_start: 0.6972 (mtm110) cc_final: 0.6408 (mtm110) REVERT: TA 130 GLN cc_start: 0.8683 (tp40) cc_final: 0.8444 (tm-30) REVERT: TA 132 MET cc_start: 0.8472 (mmm) cc_final: 0.8062 (tmm) REVERT: UA 43 TYR cc_start: 0.6665 (m-10) cc_final: 0.6187 (m-80) REVERT: UA 76 CYS cc_start: 0.8006 (m) cc_final: 0.7793 (m) REVERT: VA 45 MET cc_start: 0.7986 (mmm) cc_final: 0.7737 (mmm) REVERT: VA 71 ARG cc_start: 0.8463 (tpp80) cc_final: 0.7923 (tmt170) REVERT: WA 26 GLU cc_start: 0.7042 (mt-10) cc_final: 0.6752 (mt-10) REVERT: WA 31 GLU cc_start: 0.8093 (tm-30) cc_final: 0.7864 (tm-30) REVERT: WA 63 ASP cc_start: 0.7202 (p0) cc_final: 0.6948 (p0) REVERT: WA 148 LEU cc_start: 0.8972 (tt) cc_final: 0.8745 (tt) REVERT: XA 58 GLN cc_start: 0.8083 (mm-40) cc_final: 0.7614 (mm-40) REVERT: XA 73 ASP cc_start: 0.7175 (m-30) cc_final: 0.6975 (m-30) REVERT: XA 130 GLN cc_start: 0.8190 (tp40) cc_final: 0.7785 (tp40) REVERT: YA 32 LEU cc_start: 0.9225 (OUTLIER) cc_final: 0.9002 (mt) REVERT: YA 75 TYR cc_start: 0.7967 (m-80) cc_final: 0.7361 (m-80) REVERT: YA 109 ARG cc_start: 0.8739 (OUTLIER) cc_final: 0.8334 (ttm110) REVERT: ZA 35 LYS cc_start: 0.9080 (mttm) cc_final: 0.8862 (mttt) REVERT: ZA 85 MET cc_start: 0.7960 (mmp) cc_final: 0.7702 (mmp) REVERT: ZA 128 GLN cc_start: 0.9096 (OUTLIER) cc_final: 0.8859 (tt0) REVERT: ZA 191 ARG cc_start: 0.8402 (ttm110) cc_final: 0.8187 (mtm-85) REVERT: AB 122 ASP cc_start: 0.7396 (t70) cc_final: 0.7043 (t0) REVERT: BB 73 ASP cc_start: 0.7567 (m-30) cc_final: 0.7178 (m-30) REVERT: BB 132 MET cc_start: 0.7617 (mmm) cc_final: 0.6123 (mmm) REVERT: BB 136 MET cc_start: 0.8209 (mpp) cc_final: 0.7692 (mpp) REVERT: BB 156 MET cc_start: 0.6997 (mmm) cc_final: 0.6776 (mmm) REVERT: CB 69 MET cc_start: 0.8282 (ptp) cc_final: 0.8021 (mtp) REVERT: DB 126 ASP cc_start: 0.7521 (m-30) cc_final: 0.7204 (m-30) REVERT: EB 35 LYS cc_start: 0.8656 (tppp) cc_final: 0.8440 (tppp) REVERT: FB 115 MET cc_start: 0.8648 (mmm) cc_final: 0.8246 (mmm) REVERT: FB 131 GLN cc_start: 0.8390 (tp40) cc_final: 0.8096 (tp40) REVERT: FB 136 MET cc_start: 0.8168 (mpt) cc_final: 0.7931 (mpt) REVERT: HB 111 ILE cc_start: 0.8596 (OUTLIER) cc_final: 0.8305 (mm) REVERT: IB 148 LEU cc_start: 0.8456 (tt) cc_final: 0.8175 (tt) REVERT: LB 35 LYS cc_start: 0.8541 (ttmm) cc_final: 0.8125 (tptt) REVERT: LB 44 ASN cc_start: 0.7899 (m-40) cc_final: 0.7534 (m110) REVERT: LB 45 MET cc_start: 0.7889 (mmm) cc_final: 0.7572 (mmm) REVERT: LB 58 GLN cc_start: 0.8117 (mm-40) cc_final: 0.7896 (mm-40) REVERT: LB 71 ARG cc_start: 0.8042 (mmt90) cc_final: 0.7694 (mtt-85) REVERT: LB 73 ASP cc_start: 0.7635 (m-30) cc_final: 0.7145 (m-30) REVERT: LB 78 ARG cc_start: 0.8193 (mmm-85) cc_final: 0.7900 (tpt90) REVERT: LB 146 GLN cc_start: 0.8277 (tp40) cc_final: 0.8067 (tp40) REVERT: NB 6 LYS cc_start: 0.8138 (ptmm) cc_final: 0.7911 (pttp) REVERT: NB 10 ASN cc_start: 0.8267 (m-40) cc_final: 0.8062 (m-40) REVERT: NB 54 ASN cc_start: 0.8760 (t0) cc_final: 0.8534 (t0) REVERT: NB 115 MET cc_start: 0.7922 (tpp) cc_final: 0.7339 (mmt) REVERT: NB 156 MET cc_start: 0.3761 (ttt) cc_final: 0.3438 (ttt) REVERT: OB 75 TYR cc_start: 0.8273 (m-10) cc_final: 0.8059 (m-10) REVERT: OB 118 LYS cc_start: 0.7995 (tppp) cc_final: 0.7725 (tppt) REVERT: PB 49 ARG cc_start: 0.8586 (tpt-90) cc_final: 0.8279 (tpt-90) REVERT: PB 115 MET cc_start: 0.8679 (mmt) cc_final: 0.8267 (mmt) REVERT: QB 59 ILE cc_start: 0.8926 (pt) cc_final: 0.8705 (mt) REVERT: QB 111 GLN cc_start: 0.8317 (tp-100) cc_final: 0.8074 (tp40) REVERT: RB 32 GLU cc_start: 0.7832 (mm-30) cc_final: 0.7512 (mm-30) REVERT: RB 106 MET cc_start: 0.8160 (tmm) cc_final: 0.7918 (tpp) REVERT: RB 130 GLN cc_start: 0.8428 (tm-30) cc_final: 0.8149 (tm-30) REVERT: RB 136 MET cc_start: 0.8194 (mpp) cc_final: 0.7653 (mpp) REVERT: SB 20 ASN cc_start: 0.8660 (m-40) cc_final: 0.8210 (m-40) REVERT: 02 27 LYS cc_start: 0.8785 (ttpt) cc_final: 0.8545 (ttpp) REVERT: 02 73 ASP cc_start: 0.7634 (m-30) cc_final: 0.7195 (m-30) REVERT: 02 96 VAL cc_start: 0.9046 (t) cc_final: 0.8796 (t) REVERT: 02 154 GLN cc_start: 0.7961 (tm-30) cc_final: 0.7533 (pp30) REVERT: 02 192 LEU cc_start: 0.6976 (mp) cc_final: 0.6644 (mt) REVERT: 01 59 ILE cc_start: 0.8950 (pt) cc_final: 0.8713 (mt) REVERT: 01 75 TYR cc_start: 0.8220 (m-10) cc_final: 0.7609 (m-10) outliers start: 359 outliers final: 215 residues processed: 4815 average time/residue: 1.0278 time to fit residues: 8401.4903 Evaluate side-chains 4606 residues out of total 11124 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 231 poor density : 4375 time to evaluate : 8.800 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain JB residue 2 SER Chi-restraints excluded: chain JB residue 56 ILE Chi-restraints excluded: chain JB residue 107 ASN Chi-restraints excluded: chain JB residue 124 THR Chi-restraints excluded: chain JB residue 192 LEU Chi-restraints excluded: chain MB residue 60 ILE Chi-restraints excluded: chain MB residue 150 HIS Chi-restraints excluded: chain MB residue 166 LEU Chi-restraints excluded: chain A residue 21 SER Chi-restraints excluded: chain A residue 61 GLN Chi-restraints excluded: chain A residue 114 LEU Chi-restraints excluded: chain A residue 129 THR Chi-restraints excluded: chain B residue 62 GLU Chi-restraints excluded: chain B residue 66 VAL Chi-restraints excluded: chain B residue 148 LEU Chi-restraints excluded: chain B residue 149 MET Chi-restraints excluded: chain B residue 159 LYS Chi-restraints excluded: chain B residue 160 ILE Chi-restraints excluded: chain C residue 138 SER Chi-restraints excluded: chain D residue 62 GLU Chi-restraints excluded: chain E residue 36 ILE Chi-restraints excluded: chain E residue 44 ASN Chi-restraints excluded: chain E residue 66 LEU Chi-restraints excluded: chain E residue 97 LYS Chi-restraints excluded: chain F residue 69 MET Chi-restraints excluded: chain F residue 79 LEU Chi-restraints excluded: chain F residue 118 LYS Chi-restraints excluded: chain G residue 4 MET Chi-restraints excluded: chain G residue 36 ILE Chi-restraints excluded: chain G residue 44 ASN Chi-restraints excluded: chain G residue 98 SER Chi-restraints excluded: chain G residue 129 THR Chi-restraints excluded: chain G residue 134 ASP Chi-restraints excluded: chain H residue 35 LYS Chi-restraints excluded: chain H residue 79 LEU Chi-restraints excluded: chain I residue 75 VAL Chi-restraints excluded: chain I residue 100 ASP Chi-restraints excluded: chain J residue 30 THR Chi-restraints excluded: chain J residue 159 LYS Chi-restraints excluded: chain K residue 112 SER Chi-restraints excluded: chain K residue 162 LEU Chi-restraints excluded: chain L residue 27 LYS Chi-restraints excluded: chain L residue 165 TYR Chi-restraints excluded: chain M residue 3 ASN Chi-restraints excluded: chain M residue 11 LEU Chi-restraints excluded: chain M residue 36 ILE Chi-restraints excluded: chain M residue 44 ASN Chi-restraints excluded: chain M residue 61 GLN Chi-restraints excluded: chain M residue 122 PHE Chi-restraints excluded: chain M residue 129 THR Chi-restraints excluded: chain M residue 134 ASP Chi-restraints excluded: chain M residue 154 GLN Chi-restraints excluded: chain M residue 155 GLU Chi-restraints excluded: chain N residue 35 LYS Chi-restraints excluded: chain N residue 40 ILE Chi-restraints excluded: chain N residue 62 GLU Chi-restraints excluded: chain N residue 150 HIS Chi-restraints excluded: chain N residue 160 ILE Chi-restraints excluded: chain O residue 159 GLU Chi-restraints excluded: chain O residue 188 LEU Chi-restraints excluded: chain O residue 195 LEU Chi-restraints excluded: chain P residue 30 THR Chi-restraints excluded: chain P residue 120 VAL Chi-restraints excluded: chain P residue 159 LYS Chi-restraints excluded: chain Q residue 41 GLN Chi-restraints excluded: chain Q residue 117 LYS Chi-restraints excluded: chain Q residue 148 GLN Chi-restraints excluded: chain R residue 60 ILE Chi-restraints excluded: chain R residue 72 LEU Chi-restraints excluded: chain R residue 165 TYR Chi-restraints excluded: chain S residue 36 ILE Chi-restraints excluded: chain S residue 81 THR Chi-restraints excluded: chain S residue 111 ILE Chi-restraints excluded: chain S residue 154 GLN Chi-restraints excluded: chain T residue 40 ILE Chi-restraints excluded: chain T residue 79 LEU Chi-restraints excluded: chain T residue 109 ARG Chi-restraints excluded: chain V residue 36 ILE Chi-restraints excluded: chain V residue 75 VAL Chi-restraints excluded: chain V residue 84 THR Chi-restraints excluded: chain V residue 91 SER Chi-restraints excluded: chain V residue 111 ILE Chi-restraints excluded: chain V residue 117 LYS Chi-restraints excluded: chain V residue 164 LEU Chi-restraints excluded: chain W residue 30 THR Chi-restraints excluded: chain W residue 159 LYS Chi-restraints excluded: chain X residue 65 PHE Chi-restraints excluded: chain X residue 106 MET Chi-restraints excluded: chain X residue 114 LEU Chi-restraints excluded: chain Y residue 19 ILE Chi-restraints excluded: chain Y residue 65 LEU Chi-restraints excluded: chain Y residue 79 LEU Chi-restraints excluded: chain Y residue 150 HIS Chi-restraints excluded: chain Z residue 36 ILE Chi-restraints excluded: chain Z residue 56 ILE Chi-restraints excluded: chain AA residue 72 LEU Chi-restraints excluded: chain AA residue 79 LEU Chi-restraints excluded: chain AA residue 148 LEU Chi-restraints excluded: chain BA residue 81 THR Chi-restraints excluded: chain BA residue 91 SER Chi-restraints excluded: chain BA residue 114 LEU Chi-restraints excluded: chain BA residue 129 THR Chi-restraints excluded: chain BA residue 135 THR Chi-restraints excluded: chain BA residue 138 SER Chi-restraints excluded: chain BA residue 150 ASP Chi-restraints excluded: chain CA residue 86 ILE Chi-restraints excluded: chain CA residue 116 GLU Chi-restraints excluded: chain CA residue 160 ILE Chi-restraints excluded: chain DA residue 65 PHE Chi-restraints excluded: chain DA residue 97 LYS Chi-restraints excluded: chain DA residue 111 ILE Chi-restraints excluded: chain EA residue 65 LEU Chi-restraints excluded: chain EA residue 96 LEU Chi-restraints excluded: chain EA residue 153 SER Chi-restraints excluded: chain FA residue 36 ILE Chi-restraints excluded: chain FA residue 112 SER Chi-restraints excluded: chain FA residue 124 THR Chi-restraints excluded: chain FA residue 125 LEU Chi-restraints excluded: chain GA residue 26 GLU Chi-restraints excluded: chain GA residue 60 ILE Chi-restraints excluded: chain GA residue 154 VAL Chi-restraints excluded: chain HA residue 44 ASN Chi-restraints excluded: chain HA residue 53 GLU Chi-restraints excluded: chain HA residue 108 LEU Chi-restraints excluded: chain HA residue 111 ILE Chi-restraints excluded: chain HA residue 129 THR Chi-restraints excluded: chain IA residue 159 LYS Chi-restraints excluded: chain JA residue 111 ILE Chi-restraints excluded: chain KA residue 62 GLU Chi-restraints excluded: chain KA residue 153 SER Chi-restraints excluded: chain KA residue 165 TYR Chi-restraints excluded: chain LA residue 3 ASN Chi-restraints excluded: chain LA residue 36 ILE Chi-restraints excluded: chain LA residue 142 LEU Chi-restraints excluded: chain LA residue 147 ASN Chi-restraints excluded: chain MA residue 32 LEU Chi-restraints excluded: chain MA residue 154 VAL Chi-restraints excluded: chain NA residue 36 ILE Chi-restraints excluded: chain NA residue 61 GLN Chi-restraints excluded: chain NA residue 75 VAL Chi-restraints excluded: chain NA residue 81 THR Chi-restraints excluded: chain NA residue 129 THR Chi-restraints excluded: chain NA residue 136 MET Chi-restraints excluded: chain NA residue 164 LEU Chi-restraints excluded: chain OA residue 50 GLU Chi-restraints excluded: chain OA residue 56 VAL Chi-restraints excluded: chain OA residue 64 TYR Chi-restraints excluded: chain OA residue 116 GLU Chi-restraints excluded: chain OA residue 148 LEU Chi-restraints excluded: chain PA residue 97 LYS Chi-restraints excluded: chain QA residue 7 LYS Chi-restraints excluded: chain QA residue 62 GLU Chi-restraints excluded: chain QA residue 165 TYR Chi-restraints excluded: chain RA residue 12 LYS Chi-restraints excluded: chain RA residue 122 PHE Chi-restraints excluded: chain SA residue 32 LEU Chi-restraints excluded: chain SA residue 109 ARG Chi-restraints excluded: chain TA residue 36 ILE Chi-restraints excluded: chain TA residue 44 ASN Chi-restraints excluded: chain TA residue 75 VAL Chi-restraints excluded: chain TA residue 81 THR Chi-restraints excluded: chain TA residue 129 THR Chi-restraints excluded: chain UA residue 56 VAL Chi-restraints excluded: chain UA residue 73 GLU Chi-restraints excluded: chain UA residue 154 VAL Chi-restraints excluded: chain VA residue 97 LYS Chi-restraints excluded: chain VA residue 121 GLN Chi-restraints excluded: chain VA residue 125 LEU Chi-restraints excluded: chain VA residue 142 LEU Chi-restraints excluded: chain VA residue 188 LEU Chi-restraints excluded: chain WA residue 15 LEU Chi-restraints excluded: chain WA residue 44 LEU Chi-restraints excluded: chain WA residue 165 TYR Chi-restraints excluded: chain XA residue 119 GLU Chi-restraints excluded: chain YA residue 25 LEU Chi-restraints excluded: chain YA residue 32 LEU Chi-restraints excluded: chain YA residue 109 ARG Chi-restraints excluded: chain ZA residue 36 ILE Chi-restraints excluded: chain ZA residue 75 VAL Chi-restraints excluded: chain ZA residue 106 MET Chi-restraints excluded: chain ZA residue 128 GLN Chi-restraints excluded: chain ZA residue 129 THR Chi-restraints excluded: chain ZA residue 156 MET Chi-restraints excluded: chain ZA residue 164 LEU Chi-restraints excluded: chain AB residue 150 HIS Chi-restraints excluded: chain BB residue 111 ILE Chi-restraints excluded: chain BB residue 114 LEU Chi-restraints excluded: chain BB residue 137 SER Chi-restraints excluded: chain CB residue 154 VAL Chi-restraints excluded: chain CB residue 159 LYS Chi-restraints excluded: chain DB residue 114 LEU Chi-restraints excluded: chain DB residue 148 GLN Chi-restraints excluded: chain EB residue 18 VAL Chi-restraints excluded: chain EB residue 89 MET Chi-restraints excluded: chain EB residue 163 GLU Chi-restraints excluded: chain FB residue 36 ILE Chi-restraints excluded: chain FB residue 44 ASN Chi-restraints excluded: chain FB residue 61 GLN Chi-restraints excluded: chain GB residue 50 GLU Chi-restraints excluded: chain GB residue 103 LEU Chi-restraints excluded: chain HB residue 81 THR Chi-restraints excluded: chain HB residue 91 SER Chi-restraints excluded: chain HB residue 111 ILE Chi-restraints excluded: chain HB residue 142 LEU Chi-restraints excluded: chain IB residue 63 ASP Chi-restraints excluded: chain IB residue 66 VAL Chi-restraints excluded: chain IB residue 159 LYS Chi-restraints excluded: chain LB residue 11 LEU Chi-restraints excluded: chain LB residue 110 LYS Chi-restraints excluded: chain LB residue 139 THR Chi-restraints excluded: chain LB residue 141 THR Chi-restraints excluded: chain KB residue 18 VAL Chi-restraints excluded: chain KB residue 166 LEU Chi-restraints excluded: chain NB residue 114 LEU Chi-restraints excluded: chain NB residue 135 THR Chi-restraints excluded: chain OB residue 13 VAL Chi-restraints excluded: chain OB residue 40 ILE Chi-restraints excluded: chain OB residue 62 GLU Chi-restraints excluded: chain OB residue 159 LYS Chi-restraints excluded: chain OB residue 160 ILE Chi-restraints excluded: chain PB residue 65 PHE Chi-restraints excluded: chain QB residue 43 TYR Chi-restraints excluded: chain QB residue 165 TYR Chi-restraints excluded: chain RB residue 61 GLN Chi-restraints excluded: chain RB residue 75 VAL Chi-restraints excluded: chain RB residue 111 ILE Chi-restraints excluded: chain SB residue 159 LYS Chi-restraints excluded: chain SB residue 160 ILE Chi-restraints excluded: chain 02 residue 75 VAL Chi-restraints excluded: chain 01 residue 18 VAL Chi-restraints excluded: chain 01 residue 160 ILE Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1260 random chunks: chunk 743 optimal weight: 5.9990 chunk 1196 optimal weight: 0.9990 chunk 730 optimal weight: 40.0000 chunk 567 optimal weight: 6.9990 chunk 831 optimal weight: 5.9990 chunk 1255 optimal weight: 30.0000 chunk 1155 optimal weight: 10.0000 chunk 999 optimal weight: 10.0000 chunk 103 optimal weight: 8.9990 chunk 772 optimal weight: 5.9990 chunk 612 optimal weight: 4.9990 overall best weight: 4.7990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** JB 61 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** MB 34 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 61 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 121 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 190 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 123 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 44 ASN C 61 GLN C 121 GLN ** D 20 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 145 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 3 ASN ** F 20 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 34 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 61 GLN ** H 20 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 123 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 7 HIS I 10 ASN I 154 GLN ** J 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 3 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 121 GLN ** K 148 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 34 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 20 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 58 HIS N 87 GLN ** O 61 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 80 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 131 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 123 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 3 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 51 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Q 131 GLN Q 148 GLN ** R 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 61 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 64 ASN ** S 154 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 20 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** W 123 GLN ** X 3 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 7 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 131 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 148 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 20 ASN ** Z 61 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 64 ASN Z 146 GLN ** AA 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AA 123 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** BA 61 GLN ** BA 190 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** CA 123 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** CA 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DA 7 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** DA 154 GLN ** EA 20 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** EA 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** FA 80 GLN FA 121 GLN ** FA 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** FA 148 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** GA 34 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** HA 58 GLN HA 61 GLN ** HA 121 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** HA 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** HA 190 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** IA 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** IA 123 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** JA 154 GLN LA 64 ASN ** LA 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** MA 34 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** MA 123 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** OA 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** OA 123 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** PA 7 HIS PA 41 GLN PA 64 ASN ** QA 20 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** QA 123 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** RA 3 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** RA 121 GLN ** RA 148 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** TA 61 GLN ** TA 190 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** UA 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** UA 34 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** VA 10 ASN ** VA 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** WA 34 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** XA 61 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** XA 148 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** YA 58 HIS ** YA 123 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ZA 41 GLN ** ZA 130 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AB 87 GLN AB 123 GLN AB 150 HIS ** BB 61 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** CB 14 ASN ** DB 3 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DB 61 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DB 131 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DB 148 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** EB 58 HIS FB 41 GLN ** FB 61 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** HB 61 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** LB 64 ASN LB 154 GLN ** KB 20 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** NB 154 GLN ** OB 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** OB 20 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** PB 10 ASN PB 44 ASN ** PB 121 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** PB 131 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** QB 174 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** RB 10 ASN ** RB 61 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** RB 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** SB 20 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** SB 123 GLN ** SB 145 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 02 7 HIS ** 02 61 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 02 80 GLN ** 02 131 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 01 20 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 01 123 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 49 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8081 moved from start: 1.4211 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.078 100080 Z= 0.356 Angle : 0.901 18.345 134424 Z= 0.457 Chirality : 0.042 0.326 15912 Planarity : 0.005 0.079 17244 Dihedral : 3.954 26.204 13788 Min Nonbonded Distance : 2.043 Molprobity Statistics. All-atom Clashscore : 20.48 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.53 % Favored : 98.47 % Rotamer: Outliers : 3.05 % Allowed : 34.71 % Favored : 62.24 % 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: 2.22 (0.07), residues: 12636 helix: 1.91 (0.05), residues: 10800 sheet: None (None), residues: 0 loop : -1.19 (0.14), residues: 1836 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.043 0.002 TRPGA 105 HIS 0.030 0.001 HISAB 150 PHE 0.042 0.003 PHE K 65 TYR 0.041 0.002 TYRGA 165 ARG 0.019 0.001 ARG Q 20 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 25272 Ramachandran restraints generated. 12636 Oldfield, 0 Emsley, 12636 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 25272 Ramachandran restraints generated. 12636 Oldfield, 0 Emsley, 12636 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 4939 residues out of total 11124 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 312 poor density : 4627 time to evaluate : 8.916 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: JB 78 ARG cc_start: 0.8081 (tpt90) cc_final: 0.7743 (tpt90) REVERT: JB 107 ASN cc_start: 0.9178 (OUTLIER) cc_final: 0.8846 (p0) REVERT: JB 136 MET cc_start: 0.8163 (mpt) cc_final: 0.7700 (mpt) REVERT: JB 140 THR cc_start: 0.8258 (m) cc_final: 0.7946 (p) REVERT: A 16 LYS cc_start: 0.8732 (mmmt) cc_final: 0.8503 (mmmm) REVERT: A 90 LYS cc_start: 0.8501 (ttpp) cc_final: 0.8247 (tttm) REVERT: A 133 GLU cc_start: 0.7535 (mm-30) cc_final: 0.7233 (mm-30) REVERT: A 196 ARG cc_start: 0.7567 (ttm110) cc_final: 0.7023 (mtm110) REVERT: B 34 GLN cc_start: 0.8025 (tm-30) cc_final: 0.7755 (tm-30) REVERT: B 62 GLU cc_start: 0.7443 (OUTLIER) cc_final: 0.7129 (tp30) REVERT: C 45 MET cc_start: 0.7939 (mmm) cc_final: 0.7489 (mmm) REVERT: C 73 ASP cc_start: 0.7740 (m-30) cc_final: 0.7413 (m-30) REVERT: C 192 LEU cc_start: 0.7085 (mp) cc_final: 0.6855 (mt) REVERT: E 80 GLN cc_start: 0.8586 (tp40) cc_final: 0.8354 (tp-100) REVERT: E 130 GLN cc_start: 0.8094 (tp40) cc_final: 0.7780 (tp40) REVERT: E 191 ARG cc_start: 0.7839 (mtm-85) cc_final: 0.6786 (mtm-85) REVERT: F 23 LYS cc_start: 0.9086 (mtpt) cc_final: 0.8713 (mtmm) REVERT: F 31 GLU cc_start: 0.7527 (tm-30) cc_final: 0.7155 (tm-30) REVERT: G 57 ARG cc_start: 0.8311 (tmm-80) cc_final: 0.8099 (ttp-170) REVERT: G 67 ARG cc_start: 0.8306 (tpp80) cc_final: 0.8035 (ttm-80) REVERT: G 68 MET cc_start: 0.8006 (mmm) cc_final: 0.7461 (mmm) REVERT: H 9 GLU cc_start: 0.7783 (mm-30) cc_final: 0.7550 (tp30) REVERT: H 20 ASN cc_start: 0.8572 (m-40) cc_final: 0.8175 (m-40) REVERT: H 57 GLU cc_start: 0.8102 (mm-30) cc_final: 0.7785 (tp30) REVERT: I 24 LYS cc_start: 0.8484 (pptt) cc_final: 0.8172 (ttpp) REVERT: I 42 LYS cc_start: 0.8741 (mtmt) cc_final: 0.8395 (mtmt) REVERT: I 73 ASP cc_start: 0.7843 (m-30) cc_final: 0.7565 (m-30) REVERT: J 118 LYS cc_start: 0.8664 (tppt) cc_final: 0.8164 (tppt) REVERT: J 149 MET cc_start: 0.7836 (ppp) cc_final: 0.7365 (ppp) REVERT: K 32 GLU cc_start: 0.8301 (mm-30) cc_final: 0.7678 (mm-30) REVERT: K 68 MET cc_start: 0.8273 (ttm) cc_final: 0.7999 (mtt) REVERT: K 73 ASP cc_start: 0.7859 (m-30) cc_final: 0.7571 (m-30) REVERT: K 159 GLU cc_start: 0.8328 (tm-30) cc_final: 0.8070 (tm-30) REVERT: K 162 LEU cc_start: 0.7730 (OUTLIER) cc_final: 0.7423 (pp) REVERT: K 191 ARG cc_start: 0.8298 (ptp-170) cc_final: 0.7743 (ptp90) REVERT: L 111 GLN cc_start: 0.8247 (tp40) cc_final: 0.7914 (mm110) REVERT: M 44 ASN cc_start: 0.7733 (OUTLIER) cc_final: 0.7352 (p0) REVERT: M 128 GLN cc_start: 0.9162 (tm-30) cc_final: 0.8568 (tt0) REVERT: N 38 LYS cc_start: 0.8564 (tppt) cc_final: 0.8102 (tppt) REVERT: N 149 MET cc_start: 0.7675 (mmp) cc_final: 0.7369 (mmp) REVERT: N 173 TYR cc_start: 0.7776 (m-80) cc_final: 0.7438 (m-80) REVERT: O 130 GLN cc_start: 0.7947 (tm-30) cc_final: 0.7618 (tm-30) REVERT: O 133 GLU cc_start: 0.7631 (mm-30) cc_final: 0.7428 (mm-30) REVERT: O 146 GLN cc_start: 0.6365 (pp30) cc_final: 0.6096 (pp30) REVERT: P 31 GLU cc_start: 0.7975 (tp30) cc_final: 0.7658 (tp30) REVERT: P 35 LYS cc_start: 0.8522 (ttmt) cc_final: 0.8141 (ttmm) REVERT: P 38 LYS cc_start: 0.8183 (tppt) cc_final: 0.7607 (tppt) REVERT: P 42 ASP cc_start: 0.7595 (m-30) cc_final: 0.7321 (m-30) REVERT: P 100 VAL cc_start: 0.9313 (t) cc_final: 0.9070 (m) REVERT: P 149 MET cc_start: 0.7708 (ppp) cc_final: 0.7436 (ppp) REVERT: Q 99 MET cc_start: 0.8130 (mmm) cc_final: 0.7497 (mmp) REVERT: Q 191 ARG cc_start: 0.8205 (ptp90) cc_final: 0.7956 (ptp90) REVERT: R 23 LYS cc_start: 0.9004 (ttmt) cc_final: 0.8776 (mtpt) REVERT: R 111 GLN cc_start: 0.8334 (tp40) cc_final: 0.8109 (tp40) REVERT: S 119 GLU cc_start: 0.7485 (tp30) cc_final: 0.7185 (tp30) REVERT: S 130 GLN cc_start: 0.8602 (tp40) cc_final: 0.8335 (tp-100) REVERT: T 14 ASN cc_start: 0.8835 (m110) cc_final: 0.8574 (m-40) REVERT: T 20 ASN cc_start: 0.8950 (m-40) cc_final: 0.8660 (m110) REVERT: V 73 ASP cc_start: 0.7714 (m-30) cc_final: 0.7439 (m-30) REVERT: V 99 MET cc_start: 0.8594 (mmm) cc_final: 0.8178 (mmp) REVERT: V 117 LYS cc_start: 0.9078 (OUTLIER) cc_final: 0.8872 (tttm) REVERT: W 34 GLN cc_start: 0.7958 (tm-30) cc_final: 0.7733 (tm-30) REVERT: W 76 CYS cc_start: 0.8279 (m) cc_final: 0.7872 (m) REVERT: X 44 ASN cc_start: 0.8148 (m110) cc_final: 0.7859 (m110) REVERT: X 71 ARG cc_start: 0.7990 (mmt90) cc_final: 0.7654 (mtt-85) REVERT: Y 26 GLU cc_start: 0.7351 (mt-10) cc_final: 0.7091 (mt-10) REVERT: Y 70 GLU cc_start: 0.7970 (tm-30) cc_final: 0.7713 (tm-30) REVERT: Y 111 GLN cc_start: 0.8346 (tp-100) cc_final: 0.8141 (tp40) REVERT: Z 13 PHE cc_start: 0.8841 (t80) cc_final: 0.8640 (t80) REVERT: Z 56 ILE cc_start: 0.9167 (OUTLIER) cc_final: 0.8939 (mm) REVERT: Z 57 ARG cc_start: 0.8896 (tmm160) cc_final: 0.8645 (ttp80) REVERT: AA 38 LYS cc_start: 0.8557 (mptt) cc_final: 0.8267 (tppt) REVERT: AA 43 TYR cc_start: 0.7652 (m-80) cc_final: 0.7263 (m-80) REVERT: AA 113 GLU cc_start: 0.8025 (pm20) cc_final: 0.7684 (pm20) REVERT: BA 27 LYS cc_start: 0.8692 (mtpt) cc_final: 0.8370 (tttt) REVERT: BA 85 MET cc_start: 0.8452 (mmp) cc_final: 0.8133 (mmp) REVERT: BA 115 MET cc_start: 0.8574 (tpp) cc_final: 0.8228 (tpt) REVERT: BA 154 GLN cc_start: 0.8135 (tt0) cc_final: 0.7825 (tt0) REVERT: CA 31 GLU cc_start: 0.7740 (tp30) cc_final: 0.7540 (tp30) REVERT: CA 38 LYS cc_start: 0.8465 (tppt) cc_final: 0.8182 (tppt) REVERT: CA 118 LYS cc_start: 0.8750 (tppp) cc_final: 0.8215 (tppp) REVERT: DA 115 MET cc_start: 0.8469 (mmt) cc_final: 0.8205 (mmt) REVERT: EA 20 ASN cc_start: 0.8352 (m-40) cc_final: 0.8025 (m-40) REVERT: EA 34 GLN cc_start: 0.8649 (tm-30) cc_final: 0.8441 (tm-30) REVERT: FA 29 GLU cc_start: 0.8931 (tm-30) cc_final: 0.8515 (tm-30) REVERT: FA 45 MET cc_start: 0.6806 (tpp) cc_final: 0.6593 (tpt) REVERT: FA 71 ARG cc_start: 0.7070 (mtm180) cc_final: 0.6818 (mtp180) REVERT: FA 130 GLN cc_start: 0.8037 (tp40) cc_final: 0.7297 (tp-100) REVERT: FA 134 ASP cc_start: 0.7133 (m-30) cc_final: 0.6551 (m-30) REVERT: GA 31 GLU cc_start: 0.7213 (tm-30) cc_final: 0.6974 (tm-30) REVERT: GA 123 GLN cc_start: 0.7018 (tm-30) cc_final: 0.6360 (tm-30) REVERT: GA 154 VAL cc_start: 0.8898 (OUTLIER) cc_final: 0.8690 (m) REVERT: HA 163 ASP cc_start: 0.8006 (t0) cc_final: 0.7624 (t0) REVERT: JA 57 ARG cc_start: 0.8604 (tmm160) cc_final: 0.6469 (mmt180) REVERT: JA 71 ARG cc_start: 0.7814 (mmt90) cc_final: 0.7357 (mtt-85) REVERT: JA 130 GLN cc_start: 0.8249 (tp40) cc_final: 0.7884 (mm-40) REVERT: KA 29 LYS cc_start: 0.9536 (tppt) cc_final: 0.9273 (mttm) REVERT: MA 32 LEU cc_start: 0.9296 (OUTLIER) cc_final: 0.8959 (mt) REVERT: MA 118 LYS cc_start: 0.7980 (tptt) cc_final: 0.7689 (tppt) REVERT: MA 149 MET cc_start: 0.8164 (mmm) cc_final: 0.7684 (mmm) REVERT: NA 9 PHE cc_start: 0.8550 (t80) cc_final: 0.8328 (t80) REVERT: NA 73 ASP cc_start: 0.7837 (m-30) cc_final: 0.7477 (m-30) REVERT: NA 130 GLN cc_start: 0.8464 (tm-30) cc_final: 0.8125 (tm-30) REVERT: OA 118 LYS cc_start: 0.8503 (tppt) cc_final: 0.8043 (mmtt) REVERT: QA 34 GLN cc_start: 0.8652 (tm-30) cc_final: 0.8311 (tm-30) REVERT: RA 61 GLN cc_start: 0.7752 (tm-30) cc_final: 0.7504 (tp40) REVERT: RA 128 GLN cc_start: 0.9077 (tm130) cc_final: 0.8826 (tt0) REVERT: RA 134 ASP cc_start: 0.7570 (m-30) cc_final: 0.7248 (m-30) REVERT: SA 118 LYS cc_start: 0.8504 (ptmm) cc_final: 0.8196 (ttpp) REVERT: SA 149 MET cc_start: 0.7554 (mmp) cc_final: 0.7317 (mmp) REVERT: TA 13 PHE cc_start: 0.8664 (t80) cc_final: 0.8284 (t80) REVERT: TA 32 GLU cc_start: 0.8146 (mm-30) cc_final: 0.7819 (mm-30) REVERT: TA 130 GLN cc_start: 0.8622 (tp40) cc_final: 0.8375 (tm-30) REVERT: TA 147 ASN cc_start: 0.8284 (m-40) cc_final: 0.7807 (m-40) REVERT: UA 62 GLU cc_start: 0.7859 (tp30) cc_final: 0.7626 (tp30) REVERT: UA 122 ASP cc_start: 0.7718 (t70) cc_final: 0.7424 (t0) REVERT: VA 57 ARG cc_start: 0.8702 (tmm160) cc_final: 0.6531 (mmt180) REVERT: VA 71 ARG cc_start: 0.8493 (tpp80) cc_final: 0.8095 (mtp180) REVERT: VA 146 GLN cc_start: 0.6778 (pt0) cc_final: 0.6526 (pt0) REVERT: WA 26 GLU cc_start: 0.7088 (mt-10) cc_final: 0.6730 (mt-10) REVERT: XA 58 GLN cc_start: 0.8218 (mm-40) cc_final: 0.7804 (mm-40) REVERT: XA 112 SER cc_start: 0.8862 (m) cc_final: 0.8653 (p) REVERT: XA 116 ASP cc_start: 0.7847 (m-30) cc_final: 0.7637 (m-30) REVERT: XA 130 GLN cc_start: 0.8228 (tp40) cc_final: 0.7856 (tp40) REVERT: XA 140 THR cc_start: 0.7999 (m) cc_final: 0.7706 (p) REVERT: YA 32 LEU cc_start: 0.9403 (mm) cc_final: 0.9152 (mt) REVERT: YA 109 ARG cc_start: 0.8687 (OUTLIER) cc_final: 0.8212 (ttm110) REVERT: ZA 35 LYS cc_start: 0.9078 (mttm) cc_final: 0.8859 (mttt) REVERT: ZA 69 SER cc_start: 0.8923 (t) cc_final: 0.8486 (m) REVERT: ZA 126 ASP cc_start: 0.7511 (OUTLIER) cc_final: 0.7233 (m-30) REVERT: ZA 128 GLN cc_start: 0.9093 (tt0) cc_final: 0.8883 (tt0) REVERT: ZA 140 THR cc_start: 0.8790 (m) cc_final: 0.8474 (p) REVERT: AB 122 ASP cc_start: 0.7476 (t70) cc_final: 0.7119 (t0) REVERT: BB 73 ASP cc_start: 0.7758 (m-30) cc_final: 0.7335 (m-30) REVERT: CB 59 ILE cc_start: 0.9160 (pt) cc_final: 0.8852 (mt) REVERT: CB 69 MET cc_start: 0.8365 (ptp) cc_final: 0.8108 (mtp) REVERT: DB 126 ASP cc_start: 0.7547 (m-30) cc_final: 0.7224 (m-30) REVERT: DB 131 GLN cc_start: 0.8583 (mm110) cc_final: 0.8238 (mm110) REVERT: FB 131 GLN cc_start: 0.8294 (tp40) cc_final: 0.8045 (tp40) REVERT: FB 136 MET cc_start: 0.8184 (mpt) cc_final: 0.7983 (mpt) REVERT: GB 122 ASP cc_start: 0.7824 (t70) cc_final: 0.7511 (t0) REVERT: HB 117 LYS cc_start: 0.5947 (tmtt) cc_final: 0.5211 (ttpt) REVERT: IB 35 LYS cc_start: 0.8667 (ttmt) cc_final: 0.8421 (ttmm) REVERT: LB 44 ASN cc_start: 0.8068 (m-40) cc_final: 0.7727 (m110) REVERT: LB 73 ASP cc_start: 0.7788 (m-30) cc_final: 0.7425 (m-30) REVERT: LB 78 ARG cc_start: 0.8199 (mmm-85) cc_final: 0.7761 (tpt90) REVERT: LB 146 GLN cc_start: 0.8268 (tp40) cc_final: 0.8068 (tp40) REVERT: NB 42 LYS cc_start: 0.8502 (mtmt) cc_final: 0.8243 (mtmt) REVERT: NB 54 ASN cc_start: 0.8815 (t0) cc_final: 0.8611 (t0) REVERT: NB 130 GLN cc_start: 0.8513 (tm-30) cc_final: 0.8248 (tp-100) REVERT: NB 156 MET cc_start: 0.4096 (ttt) cc_final: 0.3884 (ttt) REVERT: OB 34 GLN cc_start: 0.8242 (tm-30) cc_final: 0.7994 (tm-30) REVERT: OB 77 ASP cc_start: 0.8829 (t70) cc_final: 0.8597 (t0) REVERT: PB 27 LYS cc_start: 0.9012 (ttpt) cc_final: 0.8782 (tttm) REVERT: QB 59 ILE cc_start: 0.9095 (pt) cc_final: 0.8844 (mt) REVERT: QB 90 LYS cc_start: 0.8242 (tmtt) cc_final: 0.8036 (tmtt) REVERT: QB 111 GLN cc_start: 0.8321 (tp-100) cc_final: 0.8110 (tp40) REVERT: SB 20 ASN cc_start: 0.8523 (m-40) cc_final: 0.8101 (m-40) REVERT: 02 73 ASP cc_start: 0.7681 (m-30) cc_final: 0.7318 (m-30) REVERT: 02 96 VAL cc_start: 0.9121 (t) cc_final: 0.8852 (t) REVERT: 01 118 LYS cc_start: 0.8509 (tptt) cc_final: 0.8168 (tppt) outliers start: 312 outliers final: 209 residues processed: 4754 average time/residue: 0.9194 time to fit residues: 7333.8599 Evaluate side-chains 4517 residues out of total 11124 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 219 poor density : 4298 time to evaluate : 8.742 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain JB residue 44 ASN Chi-restraints excluded: chain JB residue 56 ILE Chi-restraints excluded: chain JB residue 107 ASN Chi-restraints excluded: chain JB residue 112 SER Chi-restraints excluded: chain JB residue 124 THR Chi-restraints excluded: chain JB residue 192 LEU Chi-restraints excluded: chain MB residue 150 HIS Chi-restraints excluded: chain MB residue 166 LEU Chi-restraints excluded: chain A residue 61 GLN Chi-restraints excluded: chain A residue 91 SER Chi-restraints excluded: chain A residue 114 LEU Chi-restraints excluded: chain A residue 129 THR Chi-restraints excluded: chain B residue 62 GLU Chi-restraints excluded: chain B residue 80 LEU Chi-restraints excluded: chain B residue 148 LEU Chi-restraints excluded: chain B residue 159 LYS Chi-restraints excluded: chain B residue 160 ILE Chi-restraints excluded: chain C residue 97 LYS Chi-restraints excluded: chain D residue 30 THR Chi-restraints excluded: chain D residue 62 GLU Chi-restraints excluded: chain D residue 165 TYR Chi-restraints excluded: chain E residue 3 ASN Chi-restraints excluded: chain E residue 17 GLU Chi-restraints excluded: chain E residue 36 ILE Chi-restraints excluded: chain E residue 44 ASN Chi-restraints excluded: chain E residue 66 LEU Chi-restraints excluded: chain E residue 96 VAL Chi-restraints excluded: chain E residue 97 LYS Chi-restraints excluded: chain E residue 112 SER Chi-restraints excluded: chain F residue 79 LEU Chi-restraints excluded: chain G residue 36 ILE Chi-restraints excluded: chain G residue 44 ASN Chi-restraints excluded: chain G residue 61 GLN Chi-restraints excluded: chain G residue 81 THR Chi-restraints excluded: chain H residue 35 LYS Chi-restraints excluded: chain H residue 79 LEU Chi-restraints excluded: chain I residue 75 VAL Chi-restraints excluded: chain I residue 100 ASP Chi-restraints excluded: chain I residue 159 GLU Chi-restraints excluded: chain K residue 112 SER Chi-restraints excluded: chain K residue 115 MET Chi-restraints excluded: chain K residue 162 LEU Chi-restraints excluded: chain L residue 27 LYS Chi-restraints excluded: chain L residue 165 TYR Chi-restraints excluded: chain M residue 3 ASN Chi-restraints excluded: chain M residue 11 LEU Chi-restraints excluded: chain M residue 36 ILE Chi-restraints excluded: chain M residue 44 ASN Chi-restraints excluded: chain M residue 61 GLN Chi-restraints excluded: chain M residue 122 PHE Chi-restraints excluded: chain M residue 129 THR Chi-restraints excluded: chain M residue 155 GLU Chi-restraints excluded: chain N residue 160 ILE Chi-restraints excluded: chain O residue 188 LEU Chi-restraints excluded: chain P residue 30 THR Chi-restraints excluded: chain P residue 120 VAL Chi-restraints excluded: chain P residue 159 LYS Chi-restraints excluded: chain Q residue 41 GLN Chi-restraints excluded: chain R residue 60 ILE Chi-restraints excluded: chain R residue 72 LEU Chi-restraints excluded: chain S residue 3 ASN Chi-restraints excluded: chain S residue 36 ILE Chi-restraints excluded: chain S residue 81 THR Chi-restraints excluded: chain S residue 111 ILE Chi-restraints excluded: chain T residue 60 ILE Chi-restraints excluded: chain T residue 79 LEU Chi-restraints excluded: chain V residue 36 ILE Chi-restraints excluded: chain V residue 75 VAL Chi-restraints excluded: chain V residue 81 THR Chi-restraints excluded: chain V residue 91 SER Chi-restraints excluded: chain V residue 117 LYS Chi-restraints excluded: chain W residue 30 THR Chi-restraints excluded: chain W residue 66 VAL Chi-restraints excluded: chain W residue 159 LYS Chi-restraints excluded: chain W residue 160 ILE Chi-restraints excluded: chain X residue 65 PHE Chi-restraints excluded: chain X residue 106 MET Chi-restraints excluded: chain X residue 114 LEU Chi-restraints excluded: chain Y residue 19 ILE Chi-restraints excluded: chain Y residue 65 LEU Chi-restraints excluded: chain Y residue 79 LEU Chi-restraints excluded: chain Y residue 150 HIS Chi-restraints excluded: chain Y residue 153 SER Chi-restraints excluded: chain Z residue 36 ILE Chi-restraints excluded: chain Z residue 56 ILE Chi-restraints excluded: chain Z residue 92 MET Chi-restraints excluded: chain AA residue 79 LEU Chi-restraints excluded: chain BA residue 3 ASN Chi-restraints excluded: chain BA residue 81 THR Chi-restraints excluded: chain BA residue 91 SER Chi-restraints excluded: chain BA residue 114 LEU Chi-restraints excluded: chain BA residue 138 SER Chi-restraints excluded: chain BA residue 150 ASP Chi-restraints excluded: chain BA residue 191 ARG Chi-restraints excluded: chain CA residue 86 ILE Chi-restraints excluded: chain CA residue 116 GLU Chi-restraints excluded: chain CA residue 160 ILE Chi-restraints excluded: chain DA residue 97 LYS Chi-restraints excluded: chain DA residue 111 ILE Chi-restraints excluded: chain DA residue 119 GLU Chi-restraints excluded: chain DA residue 154 GLN Chi-restraints excluded: chain EA residue 65 LEU Chi-restraints excluded: chain EA residue 96 LEU Chi-restraints excluded: chain FA residue 36 ILE Chi-restraints excluded: chain FA residue 107 ASN Chi-restraints excluded: chain FA residue 112 SER Chi-restraints excluded: chain FA residue 124 THR Chi-restraints excluded: chain FA residue 147 ASN Chi-restraints excluded: chain GA residue 26 GLU Chi-restraints excluded: chain GA residue 60 ILE Chi-restraints excluded: chain GA residue 154 VAL Chi-restraints excluded: chain HA residue 36 ILE Chi-restraints excluded: chain HA residue 44 ASN Chi-restraints excluded: chain HA residue 61 GLN Chi-restraints excluded: chain HA residue 111 ILE Chi-restraints excluded: chain HA residue 129 THR Chi-restraints excluded: chain HA residue 159 GLU Chi-restraints excluded: chain IA residue 159 LYS Chi-restraints excluded: chain JA residue 36 ILE Chi-restraints excluded: chain JA residue 111 ILE Chi-restraints excluded: chain JA residue 154 GLN Chi-restraints excluded: chain JA residue 159 GLU Chi-restraints excluded: chain KA residue 62 GLU Chi-restraints excluded: chain KA residue 165 TYR Chi-restraints excluded: chain LA residue 36 ILE Chi-restraints excluded: chain LA residue 142 LEU Chi-restraints excluded: chain LA residue 147 ASN Chi-restraints excluded: chain MA residue 32 LEU Chi-restraints excluded: chain MA residue 152 LEU Chi-restraints excluded: chain MA residue 154 VAL Chi-restraints excluded: chain NA residue 27 LYS Chi-restraints excluded: chain NA residue 36 ILE Chi-restraints excluded: chain NA residue 75 VAL Chi-restraints excluded: chain NA residue 81 THR Chi-restraints excluded: chain NA residue 129 THR Chi-restraints excluded: chain NA residue 164 LEU Chi-restraints excluded: chain OA residue 56 VAL Chi-restraints excluded: chain OA residue 64 TYR Chi-restraints excluded: chain PA residue 97 LYS Chi-restraints excluded: chain QA residue 7 LYS Chi-restraints excluded: chain QA residue 62 GLU Chi-restraints excluded: chain QA residue 86 ILE Chi-restraints excluded: chain QA residue 165 TYR Chi-restraints excluded: chain RA residue 12 LYS Chi-restraints excluded: chain RA residue 36 ILE Chi-restraints excluded: chain RA residue 122 PHE Chi-restraints excluded: chain SA residue 32 LEU Chi-restraints excluded: chain SA residue 109 ARG Chi-restraints excluded: chain TA residue 36 ILE Chi-restraints excluded: chain TA residue 44 ASN Chi-restraints excluded: chain TA residue 81 THR Chi-restraints excluded: chain TA residue 124 THR Chi-restraints excluded: chain TA residue 129 THR Chi-restraints excluded: chain UA residue 18 VAL Chi-restraints excluded: chain UA residue 56 VAL Chi-restraints excluded: chain UA residue 154 VAL Chi-restraints excluded: chain VA residue 36 ILE Chi-restraints excluded: chain VA residue 50 ILE Chi-restraints excluded: chain VA residue 97 LYS Chi-restraints excluded: chain VA residue 125 LEU Chi-restraints excluded: chain VA residue 142 LEU Chi-restraints excluded: chain VA residue 188 LEU Chi-restraints excluded: chain WA residue 15 LEU Chi-restraints excluded: chain WA residue 62 GLU Chi-restraints excluded: chain WA residue 165 TYR Chi-restraints excluded: chain XA residue 119 GLU Chi-restraints excluded: chain YA residue 25 LEU Chi-restraints excluded: chain YA residue 109 ARG Chi-restraints excluded: chain ZA residue 36 ILE Chi-restraints excluded: chain ZA residue 75 VAL Chi-restraints excluded: chain ZA residue 126 ASP Chi-restraints excluded: chain ZA residue 164 LEU Chi-restraints excluded: chain AB residue 9 GLU Chi-restraints excluded: chain AB residue 18 VAL Chi-restraints excluded: chain AB residue 150 HIS Chi-restraints excluded: chain BB residue 111 ILE Chi-restraints excluded: chain BB residue 114 LEU Chi-restraints excluded: chain BB residue 137 SER Chi-restraints excluded: chain CB residue 154 VAL Chi-restraints excluded: chain CB residue 159 LYS Chi-restraints excluded: chain DB residue 114 LEU Chi-restraints excluded: chain EB residue 18 VAL Chi-restraints excluded: chain EB residue 89 MET Chi-restraints excluded: chain EB residue 118 LYS Chi-restraints excluded: chain EB residue 163 GLU Chi-restraints excluded: chain FB residue 36 ILE Chi-restraints excluded: chain FB residue 44 ASN Chi-restraints excluded: chain FB residue 56 ILE Chi-restraints excluded: chain FB residue 61 GLN Chi-restraints excluded: chain FB residue 188 LEU Chi-restraints excluded: chain GB residue 103 LEU Chi-restraints excluded: chain HB residue 81 THR Chi-restraints excluded: chain HB residue 91 SER Chi-restraints excluded: chain HB residue 142 LEU Chi-restraints excluded: chain IB residue 40 ILE Chi-restraints excluded: chain IB residue 66 VAL Chi-restraints excluded: chain IB residue 159 LYS Chi-restraints excluded: chain LB residue 11 LEU Chi-restraints excluded: chain LB residue 131 GLN Chi-restraints excluded: chain LB residue 141 THR Chi-restraints excluded: chain LB residue 154 GLN Chi-restraints excluded: chain KB residue 18 VAL Chi-restraints excluded: chain KB residue 166 LEU Chi-restraints excluded: chain KB residue 173 TYR Chi-restraints excluded: chain NB residue 114 LEU Chi-restraints excluded: chain NB residue 135 THR Chi-restraints excluded: chain OB residue 62 GLU Chi-restraints excluded: chain OB residue 159 LYS Chi-restraints excluded: chain OB residue 160 ILE Chi-restraints excluded: chain PB residue 65 PHE Chi-restraints excluded: chain PB residue 92 MET Chi-restraints excluded: chain QB residue 43 TYR Chi-restraints excluded: chain QB residue 165 TYR Chi-restraints excluded: chain RB residue 44 ASN Chi-restraints excluded: chain RB residue 75 VAL Chi-restraints excluded: chain SB residue 159 LYS Chi-restraints excluded: chain 02 residue 75 VAL Chi-restraints excluded: chain 01 residue 62 GLU Chi-restraints excluded: chain 01 residue 160 ILE Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1260 random chunks: chunk 793 optimal weight: 6.9990 chunk 1064 optimal weight: 0.6980 chunk 306 optimal weight: 10.0000 chunk 921 optimal weight: 3.9990 chunk 147 optimal weight: 4.9990 chunk 277 optimal weight: 5.9990 chunk 1001 optimal weight: 8.9990 chunk 418 optimal weight: 0.0020 chunk 1028 optimal weight: 0.9980 chunk 126 optimal weight: 7.9990 chunk 184 optimal weight: 1.9990 overall best weight: 1.5392 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** JB 61 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** MB 34 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 61 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 121 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 20 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 111 GLN ** B 123 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 121 GLN C 154 GLN ** D 20 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 145 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 3 ASN ** E 131 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 148 GLN ** F 20 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 34 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 61 GLN H 14 ASN ** H 20 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 111 GLN ** H 123 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 154 GLN J 14 ASN J 87 GLN ** K 3 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 58 GLN K 121 GLN ** K 148 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 20 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 34 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 41 GLN M 154 GLN ** N 20 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 80 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 14 ASN ** P 123 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 7 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Q 80 GLN Q 148 GLN ** R 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 64 ASN S 154 GLN ** T 34 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 20 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** W 123 GLN X 10 ASN X 131 GLN ** X 148 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 61 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 64 ASN Z 146 GLN ** AA 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AA 20 ASN ** AA 123 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** BA 61 GLN BA 121 GLN ** BA 190 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** CA 172 ASN DA 7 HIS ** DA 80 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** DA 154 GLN EA 20 ASN ** EA 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** FA 61 GLN ** FA 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** FA 148 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** GA 34 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** GA 111 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** GA 172 ASN HA 61 GLN ** HA 190 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** IA 14 ASN ** IA 20 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** IA 123 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** IA 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** JA 147 ASN JA 154 GLN ** KA 20 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** LA 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** MA 34 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** MA 123 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** OA 14 ASN ** OA 34 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** OA 123 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** PA 7 HIS PA 61 GLN PA 154 GLN QA 20 ASN ** QA 123 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** RA 3 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** RA 121 GLN ** RA 148 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** UA 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** UA 34 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** VA 10 ASN ** VA 61 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** VA 80 GLN VA 121 GLN ** VA 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** WA 34 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** WA 111 GLN ** XA 3 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** XA 148 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** YA 123 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ZA 41 GLN ZA 64 ASN ** AB 34 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** BB 61 GLN BB 80 GLN CB 14 ASN ** DB 3 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** DB 61 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** DB 148 GLN FB 41 GLN ** FB 61 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** FB 190 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** GB 123 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** HB 44 ASN ** HB 61 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** HB 80 GLN IB 123 GLN LB 61 GLN LB 121 GLN LB 154 GLN NB 80 GLN ** OB 20 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** OB 123 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** PB 10 ASN PB 44 ASN PB 121 GLN PB 131 GLN PB 147 ASN ** QB 174 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** RB 61 GLN ** RB 146 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** SB 20 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** SB 145 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 02 10 ASN 02 41 GLN ** 02 61 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 02 80 GLN ** 02 131 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 01 14 ASN 01 20 ASN ** 01 123 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 73 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3706 r_free = 0.3706 target = 0.106217 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 38)----------------| | r_work = 0.3424 r_free = 0.3424 target = 0.090590 restraints weight = 241335.824| |-----------------------------------------------------------------------------| r_work (start): 0.3420 rms_B_bonded: 3.32 r_work: 0.3251 rms_B_bonded: 4.20 restraints_weight: 0.5000 r_work (final): 0.3251 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8292 moved from start: 1.4365 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.057 100080 Z= 0.280 Angle : 0.902 17.451 134424 Z= 0.455 Chirality : 0.040 0.333 15912 Planarity : 0.004 0.080 17244 Dihedral : 3.928 23.568 13788 Min Nonbonded Distance : 2.088 Molprobity Statistics. All-atom Clashscore : 19.64 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.21 % Favored : 98.79 % Rotamer: Outliers : 2.24 % Allowed : 36.57 % Favored : 61.19 % 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: 2.42 (0.07), residues: 12636 helix: 2.00 (0.05), residues: 10836 sheet: None (None), residues: 0 loop : -0.83 (0.15), residues: 1800 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.038 0.002 TRPGA 105 HIS 0.008 0.001 HISAB 150 PHE 0.028 0.002 PHEPB 118 TYR 0.044 0.002 TYR T 165 ARG 0.020 0.001 ARG C 20 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 81705.32 seconds wall clock time: 1402 minutes 18.64 seconds (84138.64 seconds total)