Starting phenix.real_space_refine on Sun Aug 11 06:58:35 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7uap_26429/08_2024/7uap_26429.cif Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7uap_26429/08_2024/7uap_26429.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=2.8 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7uap_26429/08_2024/7uap_26429.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7uap_26429/08_2024/7uap_26429.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7uap_26429/08_2024/7uap_26429.cif" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7uap_26429/08_2024/7uap_26429.cif" } resolution = 2.8 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= -0.002 sd= 0.106 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 138 5.16 5 C 20083 2.51 5 N 5243 2.21 5 O 6193 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "A TYR 37": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 58": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 106": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 135": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 144": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 160": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A ASP 178": "OD1" <-> "OD2" Residue "A GLU 180": "OE1" <-> "OE2" Residue "A GLU 191": "OE1" <-> "OE2" Residue "A ASP 215": "OD1" <-> "OD2" Residue "A ASP 228": "OD1" <-> "OD2" Residue "A TYR 266": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 269": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A ASP 294": "OD1" <-> "OD2" Residue "A TYR 396": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A ASP 405": "OD1" <-> "OD2" Residue "A GLU 465": "OE1" <-> "OE2" Residue "A PHE 541": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 562": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 612": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 674": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A ASP 775": "OD1" <-> "OD2" Residue "A PHE 800": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 823": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A GLU 868": "OE1" <-> "OE2" Residue "A ASP 979": "OD1" <-> "OD2" Residue "A ASP 985": "OD1" <-> "OD2" Residue "B TYR 37": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 43": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 135": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 140": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 160": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B GLU 191": "OE1" <-> "OE2" Residue "B PHE 194": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 220": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 275": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 306": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 313": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 392": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B GLU 406": "OE1" <-> "OE2" Residue "B TYR 421": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ASP 442": "OD1" <-> "OD2" Residue "B TYR 449": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 473": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ASP 578": "OD1" <-> "OD2" Residue "B TYR 612": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 674": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 789": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 800": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ASP 867": "OD1" <-> "OD2" Residue "B GLU 868": "OE1" <-> "OE2" Residue "B PHE 906": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 927": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ASP 936": "OD1" <-> "OD2" Residue "B ASP 950": "OD1" <-> "OD2" Residue "B GLU 990": "OE1" <-> "OE2" Residue "B GLU 1017": "OE1" <-> "OE2" Residue "B ASP 1041": "OD1" <-> "OD2" Residue "B GLU 1072": "OE1" <-> "OE2" Residue "B PHE 1075": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ASP 1084": "OD1" <-> "OD2" Residue "C TYR 38": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 55": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 58": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 106": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 135": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 140": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 160": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 170": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 194": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 266": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 269": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 279": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 347": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 456": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 464": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 473": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 508": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 541": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 643": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 718": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C ASP 737": "OD1" <-> "OD2" Residue "C GLU 748": "OE1" <-> "OE2" Residue "C PHE 759": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C ASP 775": "OD1" <-> "OD2" Residue "C ASP 796": "OD1" <-> "OD2" Residue "C PHE 800": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C ASP 867": "OD1" <-> "OD2" Residue "C PHE 927": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C ASP 1041": "OD1" <-> "OD2" Residue "C PHE 1075": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H GLU 46": "OE1" <-> "OE2" Residue "H TYR 50": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H ASP 61": "OD1" <-> "OD2" Residue "H ASP 72": "OD1" <-> "OD2" Residue "H TYR 99": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H TYR 100": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M PHE 29": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M TYR 32": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M PHE 67": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N ASP 56": "OD1" <-> "OD2" Residue "N TYR 87": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O PHE 27": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O PHE 29": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O ASP 72": "OD1" <-> "OD2" Residue "O TYR 108": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O ASP 111": "OD1" <-> "OD2" Time to flip residues: 0.08s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5409/modules/chem_data/mon_lib" Total number of atoms: 31657 Number of models: 1 Model: "" Number of chains: 27 Chain: "A" Number of atoms: 8447 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1081, 8447 Classifications: {'peptide': 1081} Incomplete info: {'truncation_to_alanine': 4} Link IDs: {'PTRANS': 58, 'TRANS': 1022} Chain breaks: 4 Unresolved non-hydrogen bonds: 13 Unresolved non-hydrogen angles: 17 Unresolved non-hydrogen dihedrals: 9 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLN:plan1': 2, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 11 Chain: "B" Number of atoms: 8447 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1081, 8447 Classifications: {'peptide': 1081} Incomplete info: {'truncation_to_alanine': 4} Link IDs: {'PTRANS': 58, 'TRANS': 1022} Chain breaks: 4 Unresolved non-hydrogen bonds: 13 Unresolved non-hydrogen angles: 17 Unresolved non-hydrogen dihedrals: 9 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLN:plan1': 2, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 11 Chain: "C" Number of atoms: 8447 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1081, 8447 Classifications: {'peptide': 1081} Incomplete info: {'truncation_to_alanine': 4} Link IDs: {'PTRANS': 58, 'TRANS': 1022} Chain breaks: 4 Unresolved non-hydrogen bonds: 13 Unresolved non-hydrogen angles: 17 Unresolved non-hydrogen dihedrals: 9 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLN:plan1': 2, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 11 Chain: "H" Number of atoms: 997 Number of conformers: 1 Conformer: "" Number of residues, atoms: 126, 997 Classifications: {'peptide': 126} Link IDs: {'PTRANS': 3, 'TRANS': 122} Chain: "L" Number of atoms: 833 Number of conformers: 1 Conformer: "" Number of residues, atoms: 112, 833 Classifications: {'peptide': 112} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 4, 'TRANS': 107} Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 5 Unresolved non-hydrogen dihedrals: 3 Planarities with less than four sites: {'GLN:plan1': 1} Unresolved non-hydrogen planarities: 4 Chain: "M" Number of atoms: 997 Number of conformers: 1 Conformer: "" Number of residues, atoms: 126, 997 Classifications: {'peptide': 126} Link IDs: {'PTRANS': 3, 'TRANS': 122} Chain: "N" Number of atoms: 833 Number of conformers: 1 Conformer: "" Number of residues, atoms: 112, 833 Classifications: {'peptide': 112} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 4, 'TRANS': 107} Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 5 Unresolved non-hydrogen dihedrals: 3 Planarities with less than four sites: {'GLN:plan1': 1} Unresolved non-hydrogen planarities: 4 Chain: "O" Number of atoms: 997 Number of conformers: 1 Conformer: "" Number of residues, atoms: 126, 997 Classifications: {'peptide': 126} Link IDs: {'PTRANS': 3, 'TRANS': 122} Chain: "P" Number of atoms: 833 Number of conformers: 1 Conformer: "" Number of residues, atoms: 112, 833 Classifications: {'peptide': 112} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 4, 'TRANS': 107} Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 5 Unresolved non-hydrogen dihedrals: 3 Planarities with less than four sites: {'GLN:plan1': 1} Unresolved non-hydrogen planarities: 4 Chain: "D" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "E" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "F" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "G" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "I" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "J" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "K" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "Q" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "R" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "S" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "T" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "U" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "A" Number of atoms: 154 Number of conformers: 1 Conformer: "" Number of residues, atoms: 11, 154 Unusual residues: {'NAG': 11} Classifications: {'undetermined': 11} Link IDs: {None: 10} Unresolved non-hydrogen bonds: 11 Unresolved non-hydrogen angles: 22 Unresolved non-hydrogen dihedrals: 33 Unresolved non-hydrogen chiralities: 11 Chain: "B" Number of atoms: 140 Number of conformers: 1 Conformer: "" Number of residues, atoms: 10, 140 Unusual residues: {'NAG': 10} Classifications: {'undetermined': 10} Link IDs: {None: 9} Unresolved non-hydrogen bonds: 10 Unresolved non-hydrogen angles: 20 Unresolved non-hydrogen dihedrals: 30 Unresolved non-hydrogen chiralities: 10 Chain: "C" Number of atoms: 154 Number of conformers: 1 Conformer: "" Number of residues, atoms: 11, 154 Unusual residues: {'NAG': 11} Classifications: {'undetermined': 11} Link IDs: {None: 10} Unresolved non-hydrogen bonds: 11 Unresolved non-hydrogen angles: 22 Unresolved non-hydrogen dihedrals: 33 Unresolved non-hydrogen chiralities: 11 Chain: "L" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 14 Unusual residues: {'NAG': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Chain: "N" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 14 Unusual residues: {'NAG': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Chain: "P" Number of atoms: 14 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 14 Unusual residues: {'NAG': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Time building chain proxies: 15.34, per 1000 atoms: 0.48 Number of scatterers: 31657 At special positions: 0 Unit cell: (182.31, 168.92, 168.92, 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 138 16.00 O 6193 8.00 N 5243 7.00 C 20083 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=48, symmetry=0 Simple disulfide: pdb=" SG CYS A 15 " - pdb=" SG CYS A 136 " distance=2.03 Simple disulfide: pdb=" SG CYS A 131 " - pdb=" SG CYS A 166 " distance=2.05 Simple disulfide: pdb=" SG CYS A 291 " - pdb=" SG CYS A 301 " distance=2.03 Simple disulfide: pdb=" SG CYS A 336 " - pdb=" SG CYS A 361 " distance=2.03 Simple disulfide: pdb=" SG CYS A 379 " - pdb=" SG CYS A 432 " distance=2.03 Simple disulfide: pdb=" SG CYS A 391 " - pdb=" SG CYS A 525 " distance=2.09 Simple disulfide: pdb=" SG CYS A 480 " - pdb=" SG CYS A 488 " distance=2.03 Simple disulfide: pdb=" SG CYS A 538 " - pdb=" SG CYS A 590 " distance=2.04 Simple disulfide: pdb=" SG CYS A 617 " - pdb=" SG CYS A 649 " distance=2.03 Simple disulfide: pdb=" SG CYS A 662 " - pdb=" SG CYS A 671 " distance=2.03 Simple disulfide: pdb=" SG CYS A 738 " - pdb=" SG CYS A 760 " distance=2.01 Simple disulfide: pdb=" SG CYS A 743 " - pdb=" SG CYS A 749 " distance=2.05 Simple disulfide: pdb=" SG CYS A1032 " - pdb=" SG CYS A1043 " distance=2.02 Simple disulfide: pdb=" SG CYS A1082 " - pdb=" SG CYS A1126 " distance=2.04 Simple disulfide: pdb=" SG CYS B 15 " - pdb=" SG CYS B 136 " distance=2.04 Simple disulfide: pdb=" SG CYS B 131 " - pdb=" SG CYS B 166 " distance=2.03 Simple disulfide: pdb=" SG CYS B 291 " - pdb=" SG CYS B 301 " distance=2.04 Simple disulfide: pdb=" SG CYS B 336 " - pdb=" SG CYS B 361 " distance=2.03 Simple disulfide: pdb=" SG CYS B 379 " - pdb=" SG CYS B 432 " distance=2.07 Simple disulfide: pdb=" SG CYS B 391 " - pdb=" SG CYS B 525 " distance=2.03 Simple disulfide: pdb=" SG CYS B 480 " - pdb=" SG CYS B 488 " distance=2.03 Simple disulfide: pdb=" SG CYS B 538 " - pdb=" SG CYS B 590 " distance=2.05 Simple disulfide: pdb=" SG CYS B 617 " - pdb=" SG CYS B 649 " distance=2.01 Simple disulfide: pdb=" SG CYS B 662 " - pdb=" SG CYS B 671 " distance=2.03 Simple disulfide: pdb=" SG CYS B 738 " - pdb=" SG CYS B 760 " distance=2.02 Simple disulfide: pdb=" SG CYS B 743 " - pdb=" SG CYS B 749 " distance=2.04 Simple disulfide: pdb=" SG CYS B1032 " - pdb=" SG CYS B1043 " distance=2.03 Simple disulfide: pdb=" SG CYS B1082 " - pdb=" SG CYS B1126 " distance=2.04 Simple disulfide: pdb=" SG CYS C 15 " - pdb=" SG CYS C 136 " distance=2.04 Simple disulfide: pdb=" SG CYS C 131 " - pdb=" SG CYS C 166 " distance=2.03 Simple disulfide: pdb=" SG CYS C 291 " - pdb=" SG CYS C 301 " distance=2.03 Simple disulfide: pdb=" SG CYS C 336 " - pdb=" SG CYS C 361 " distance=2.03 Simple disulfide: pdb=" SG CYS C 379 " - pdb=" SG CYS C 432 " distance=2.06 Simple disulfide: pdb=" SG CYS C 391 " - pdb=" SG CYS C 525 " distance=2.03 Simple disulfide: pdb=" SG CYS C 480 " - pdb=" SG CYS C 488 " distance=2.03 Simple disulfide: pdb=" SG CYS C 538 " - pdb=" SG CYS C 590 " distance=2.04 Simple disulfide: pdb=" SG CYS C 617 " - pdb=" SG CYS C 649 " distance=2.04 Simple disulfide: pdb=" SG CYS C 662 " - pdb=" SG CYS C 671 " distance=2.03 Simple disulfide: pdb=" SG CYS C 738 " - pdb=" SG CYS C 760 " distance=2.03 Simple disulfide: pdb=" SG CYS C 743 " - pdb=" SG CYS C 749 " distance=2.04 Simple disulfide: pdb=" SG CYS C1032 " - pdb=" SG CYS C1043 " distance=2.02 Simple disulfide: pdb=" SG CYS C1082 " - pdb=" SG CYS C1126 " distance=2.03 Simple disulfide: pdb=" SG CYS H 22 " - pdb=" SG CYS H 92 " distance=2.03 Simple disulfide: pdb=" SG CYS L 23 " - pdb=" SG CYS L 88 " distance=2.04 Simple disulfide: pdb=" SG CYS M 22 " - pdb=" SG CYS M 92 " distance=2.03 Simple disulfide: pdb=" SG CYS N 23 " - pdb=" SG CYS N 88 " distance=2.03 Simple disulfide: pdb=" SG CYS O 22 " - pdb=" SG CYS O 92 " distance=2.03 Simple disulfide: pdb=" SG CYS P 23 " - pdb=" SG CYS P 88 " distance=2.04 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 Links applied BETA1-4 " NAG D 1 " - " NAG D 2 " " NAG E 1 " - " NAG E 2 " " NAG F 1 " - " NAG F 2 " " NAG G 1 " - " NAG G 2 " " NAG I 1 " - " NAG I 2 " " NAG J 1 " - " NAG J 2 " " NAG K 1 " - " NAG K 2 " " NAG Q 1 " - " NAG Q 2 " " NAG R 1 " - " NAG R 2 " " NAG S 1 " - " NAG S 2 " " NAG T 1 " - " NAG T 2 " " NAG U 1 " - " NAG U 2 " NAG-ASN " NAG A1301 " - " ASN A 61 " " NAG A1302 " - " ASN A 165 " " NAG A1303 " - " ASN A 282 " " NAG A1304 " - " ASN A 331 " " NAG A1305 " - " ASN A 343 " " NAG A1306 " - " ASN A 616 " " NAG A1307 " - " ASN A 709 " " NAG A1308 " - " ASN A 717 " " NAG A1309 " - " ASN A 801 " " NAG A1310 " - " ASN A1074 " " NAG A1311 " - " ASN A1134 " " NAG B1301 " - " ASN B 61 " " NAG B1302 " - " ASN B 165 " " NAG B1303 " - " ASN B 282 " " NAG B1304 " - " ASN B 331 " " NAG B1305 " - " ASN B 343 " " NAG B1306 " - " ASN B 616 " " NAG B1307 " - " ASN B 709 " " NAG B1308 " - " ASN B 717 " " NAG B1309 " - " ASN B 801 " " NAG B1310 " - " ASN B1134 " " NAG C1301 " - " ASN C 61 " " NAG C1302 " - " ASN C 165 " " NAG C1303 " - " ASN C 282 " " NAG C1304 " - " ASN C 331 " " NAG C1305 " - " ASN C 343 " " NAG C1306 " - " ASN C 616 " " NAG C1307 " - " ASN C 709 " " NAG C1308 " - " ASN C 717 " " NAG C1309 " - " ASN C 801 " " NAG C1310 " - " ASN C1074 " " NAG C1311 " - " ASN C1134 " " NAG D 1 " - " ASN A 122 " " NAG E 1 " - " ASN A 149 " " NAG F 1 " - " ASN A 234 " " NAG G 1 " - " ASN A1098 " " NAG I 1 " - " ASN B 122 " " NAG J 1 " - " ASN B 149 " " NAG K 1 " - " ASN B 234 " " NAG L 301 " - " ASN L 20 " " NAG N 301 " - " ASN N 20 " " NAG P 301 " - " ASN P 20 " " NAG Q 1 " - " ASN B1098 " " NAG R 1 " - " ASN C 122 " " NAG S 1 " - " ASN C 149 " " NAG T 1 " - " ASN C 234 " " NAG U 1 " - " ASN C1098 " Time building additional restraints: 10.89 Conformation dependent library (CDL) restraints added in 4.8 seconds 7830 Ramachandran restraints generated. 3915 Oldfield, 0 Emsley, 3915 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 7350 Finding SS restraints... Secondary structure from input PDB file: 76 helices and 73 sheets defined 21.0% alpha, 24.1% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 4.28 Creating SS restraints... Processing helix chain 'A' and resid 294 through 304 Processing helix chain 'A' and resid 337 through 343 Processing helix chain 'A' and resid 364 through 369 removed outlier: 4.191A pdb=" N LEU A 368 " --> pdb=" O ASP A 364 " (cutoff:3.500A) removed outlier: 3.901A pdb=" N TYR A 369 " --> pdb=" O TYR A 365 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 364 through 369' Processing helix chain 'A' and resid 384 through 388 removed outlier: 3.535A pdb=" N LEU A 387 " --> pdb=" O PRO A 384 " (cutoff:3.500A) removed outlier: 4.189A pdb=" N ASN A 388 " --> pdb=" O THR A 385 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 384 through 388' Processing helix chain 'A' and resid 405 through 410 removed outlier: 4.402A pdb=" N ARG A 408 " --> pdb=" O ASP A 405 " (cutoff:3.500A) Processing helix chain 'A' and resid 438 through 443 removed outlier: 3.524A pdb=" N SER A 443 " --> pdb=" O ASN A 439 " (cutoff:3.500A) Processing helix chain 'A' and resid 616 through 618 No H-bonds generated for 'chain 'A' and resid 616 through 618' Processing helix chain 'A' and resid 619 through 625 Processing helix chain 'A' and resid 626 through 629 Processing helix chain 'A' and resid 630 through 638 removed outlier: 4.165A pdb=" N TYR A 636 " --> pdb=" O THR A 632 " (cutoff:3.500A) Processing helix chain 'A' and resid 737 through 743 Processing helix chain 'A' and resid 748 through 754 Processing helix chain 'A' and resid 756 through 783 removed outlier: 4.168A pdb=" N CYS A 760 " --> pdb=" O TYR A 756 " (cutoff:3.500A) Processing helix chain 'A' and resid 816 through 826 Processing helix chain 'A' and resid 866 through 884 Processing helix chain 'A' and resid 897 through 907 Processing helix chain 'A' and resid 912 through 919 removed outlier: 4.251A pdb=" N LEU A 916 " --> pdb=" O THR A 912 " (cutoff:3.500A) Processing helix chain 'A' and resid 919 through 938 Processing helix chain 'A' and resid 945 through 967 removed outlier: 3.942A pdb=" N VAL A 951 " --> pdb=" O LYS A 947 " (cutoff:3.500A) removed outlier: 4.008A pdb=" N VAL A 952 " --> pdb=" O LEU A 948 " (cutoff:3.500A) Processing helix chain 'A' and resid 976 through 981 removed outlier: 3.807A pdb=" N ILE A 980 " --> pdb=" O VAL A 976 " (cutoff:3.500A) Processing helix chain 'A' and resid 985 through 1032 removed outlier: 5.248A pdb=" N VAL A 991 " --> pdb=" O PRO A 987 " (cutoff:3.500A) removed outlier: 4.366A pdb=" N GLN A 992 " --> pdb=" O GLU A 988 " (cutoff:3.500A) Processing helix chain 'A' and resid 1140 through 1145 removed outlier: 3.948A pdb=" N GLU A1144 " --> pdb=" O PRO A1140 " (cutoff:3.500A) Processing helix chain 'B' and resid 294 through 304 Processing helix chain 'B' and resid 337 through 343 Processing helix chain 'B' and resid 364 through 366 No H-bonds generated for 'chain 'B' and resid 364 through 366' Processing helix chain 'B' and resid 367 through 372 removed outlier: 4.235A pdb=" N SER B 371 " --> pdb=" O VAL B 367 " (cutoff:3.500A) Processing helix chain 'B' and resid 384 through 388 removed outlier: 3.534A pdb=" N LEU B 387 " --> pdb=" O PRO B 384 " (cutoff:3.500A) removed outlier: 4.180A pdb=" N ASN B 388 " --> pdb=" O THR B 385 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 384 through 388' Processing helix chain 'B' and resid 403 through 407 removed outlier: 3.737A pdb=" N VAL B 407 " --> pdb=" O GLY B 404 " (cutoff:3.500A) Processing helix chain 'B' and resid 438 through 443 removed outlier: 3.532A pdb=" N SER B 443 " --> pdb=" O ASN B 439 " (cutoff:3.500A) Processing helix chain 'B' and resid 619 through 625 Processing helix chain 'B' and resid 626 through 629 Processing helix chain 'B' and resid 630 through 638 removed outlier: 3.899A pdb=" N TYR B 636 " --> pdb=" O THR B 632 " (cutoff:3.500A) Processing helix chain 'B' and resid 737 through 743 Processing helix chain 'B' and resid 748 through 783 removed outlier: 6.221A pdb=" N SER B 758 " --> pdb=" O LEU B 754 " (cutoff:3.500A) removed outlier: 6.548A pdb=" N PHE B 759 " --> pdb=" O GLN B 755 " (cutoff:3.500A) removed outlier: 3.915A pdb=" N CYS B 760 " --> pdb=" O TYR B 756 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N THR B 778 " --> pdb=" O GLN B 774 " (cutoff:3.500A) Processing helix chain 'B' and resid 816 through 826 Processing helix chain 'B' and resid 866 through 883 Processing helix chain 'B' and resid 897 through 907 Processing helix chain 'B' and resid 908 through 910 No H-bonds generated for 'chain 'B' and resid 908 through 910' Processing helix chain 'B' and resid 912 through 919 removed outlier: 4.404A pdb=" N LEU B 916 " --> pdb=" O THR B 912 " (cutoff:3.500A) Processing helix chain 'B' and resid 919 through 938 Processing helix chain 'B' and resid 945 through 967 removed outlier: 3.970A pdb=" N VAL B 951 " --> pdb=" O LYS B 947 " (cutoff:3.500A) removed outlier: 3.887A pdb=" N VAL B 952 " --> pdb=" O LEU B 948 " (cutoff:3.500A) Processing helix chain 'B' and resid 976 through 981 removed outlier: 3.757A pdb=" N ILE B 980 " --> pdb=" O VAL B 976 " (cutoff:3.500A) Processing helix chain 'B' and resid 985 through 1032 removed outlier: 5.318A pdb=" N VAL B 991 " --> pdb=" O PRO B 987 " (cutoff:3.500A) removed outlier: 4.351A pdb=" N GLN B 992 " --> pdb=" O GLU B 988 " (cutoff:3.500A) Processing helix chain 'C' and resid 294 through 304 Processing helix chain 'C' and resid 337 through 343 Processing helix chain 'C' and resid 364 through 369 removed outlier: 4.241A pdb=" N LEU C 368 " --> pdb=" O ASP C 364 " (cutoff:3.500A) removed outlier: 3.883A pdb=" N TYR C 369 " --> pdb=" O TYR C 365 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 364 through 369' Processing helix chain 'C' and resid 384 through 388 removed outlier: 3.737A pdb=" N LEU C 387 " --> pdb=" O PRO C 384 " (cutoff:3.500A) removed outlier: 4.413A pdb=" N ASN C 388 " --> pdb=" O THR C 385 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 384 through 388' Processing helix chain 'C' and resid 403 through 410 removed outlier: 3.752A pdb=" N VAL C 407 " --> pdb=" O GLY C 404 " (cutoff:3.500A) removed outlier: 4.417A pdb=" N ARG C 408 " --> pdb=" O ASP C 405 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N ILE C 410 " --> pdb=" O VAL C 407 " (cutoff:3.500A) Processing helix chain 'C' and resid 438 through 443 Processing helix chain 'C' and resid 502 through 506 removed outlier: 3.830A pdb=" N GLN C 506 " --> pdb=" O VAL C 503 " (cutoff:3.500A) Processing helix chain 'C' and resid 619 through 625 Processing helix chain 'C' and resid 626 through 629 Processing helix chain 'C' and resid 630 through 638 removed outlier: 3.621A pdb=" N VAL C 635 " --> pdb=" O PRO C 631 " (cutoff:3.500A) removed outlier: 3.975A pdb=" N TYR C 636 " --> pdb=" O THR C 632 " (cutoff:3.500A) Processing helix chain 'C' and resid 737 through 742 Processing helix chain 'C' and resid 748 through 783 removed outlier: 4.111A pdb=" N GLN C 755 " --> pdb=" O ASN C 751 " (cutoff:3.500A) removed outlier: 6.171A pdb=" N SER C 758 " --> pdb=" O LEU C 754 " (cutoff:3.500A) removed outlier: 6.318A pdb=" N PHE C 759 " --> pdb=" O GLN C 755 " (cutoff:3.500A) removed outlier: 4.009A pdb=" N CYS C 760 " --> pdb=" O TYR C 756 " (cutoff:3.500A) Processing helix chain 'C' and resid 816 through 826 Processing helix chain 'C' and resid 866 through 885 removed outlier: 3.517A pdb=" N GLY C 885 " --> pdb=" O THR C 881 " (cutoff:3.500A) Processing helix chain 'C' and resid 886 through 891 removed outlier: 3.562A pdb=" N GLY C 889 " --> pdb=" O TRP C 886 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N ALA C 890 " --> pdb=" O THR C 887 " (cutoff:3.500A) removed outlier: 4.176A pdb=" N GLY C 891 " --> pdb=" O PHE C 888 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 886 through 891' Processing helix chain 'C' and resid 897 through 907 Processing helix chain 'C' and resid 908 through 910 No H-bonds generated for 'chain 'C' and resid 908 through 910' Processing helix chain 'C' and resid 913 through 919 removed outlier: 3.500A pdb=" N TYR C 917 " --> pdb=" O GLN C 913 " (cutoff:3.500A) Processing helix chain 'C' and resid 919 through 938 Processing helix chain 'C' and resid 945 through 967 removed outlier: 4.148A pdb=" N VAL C 951 " --> pdb=" O LYS C 947 " (cutoff:3.500A) removed outlier: 3.981A pdb=" N VAL C 952 " --> pdb=" O LEU C 948 " (cutoff:3.500A) Processing helix chain 'C' and resid 976 through 981 removed outlier: 3.701A pdb=" N ILE C 980 " --> pdb=" O VAL C 976 " (cutoff:3.500A) Processing helix chain 'C' and resid 985 through 1029 removed outlier: 5.222A pdb=" N VAL C 991 " --> pdb=" O PRO C 987 " (cutoff:3.500A) removed outlier: 4.002A pdb=" N GLN C 992 " --> pdb=" O GLU C 988 " (cutoff:3.500A) Processing helix chain 'C' and resid 1140 through 1145 removed outlier: 3.859A pdb=" N GLU C1144 " --> pdb=" O PRO C1140 " (cutoff:3.500A) Processing helix chain 'H' and resid 83 through 87 removed outlier: 3.652A pdb=" N THR H 87 " --> pdb=" O ALA H 84 " (cutoff:3.500A) Processing helix chain 'L' and resid 26 through 29 removed outlier: 3.714A pdb=" N ASN L 29 " --> pdb=" O SER L 27 " (cutoff:3.500A) Processing helix chain 'L' and resid 79 through 83 removed outlier: 3.613A pdb=" N ASP L 82 " --> pdb=" O GLN L 79 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N GLU L 83 " --> pdb=" O SER L 80 " (cutoff:3.500A) No H-bonds generated for 'chain 'L' and resid 79 through 83' Processing helix chain 'M' and resid 83 through 87 removed outlier: 3.788A pdb=" N THR M 87 " --> pdb=" O ALA M 84 " (cutoff:3.500A) Processing helix chain 'N' and resid 26 through 29 removed outlier: 3.755A pdb=" N ASN N 29 " --> pdb=" O SER N 27 " (cutoff:3.500A) Processing helix chain 'N' and resid 79 through 83 removed outlier: 3.579A pdb=" N ASP N 82 " --> pdb=" O GLN N 79 " (cutoff:3.500A) removed outlier: 3.659A pdb=" N GLU N 83 " --> pdb=" O SER N 80 " (cutoff:3.500A) No H-bonds generated for 'chain 'N' and resid 79 through 83' Processing helix chain 'O' and resid 28 through 32 removed outlier: 3.938A pdb=" N ILE O 31 " --> pdb=" O THR O 28 " (cutoff:3.500A) Processing helix chain 'O' and resid 83 through 87 removed outlier: 3.648A pdb=" N THR O 87 " --> pdb=" O ALA O 84 " (cutoff:3.500A) Processing helix chain 'P' and resid 26 through 29 removed outlier: 3.503A pdb=" N HIS P 28 " --> pdb=" O SER P 26 " (cutoff:3.500A) removed outlier: 3.874A pdb=" N ASN P 29 " --> pdb=" O SER P 27 " (cutoff:3.500A) No H-bonds generated for 'chain 'P' and resid 26 through 29' Processing helix chain 'P' and resid 79 through 83 removed outlier: 4.196A pdb=" N ASP P 82 " --> pdb=" O GLN P 79 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N GLU P 83 " --> pdb=" O SER P 80 " (cutoff:3.500A) No H-bonds generated for 'chain 'P' and resid 79 through 83' Processing sheet with id=AA1, first strand: chain 'A' and resid 27 through 30 removed outlier: 4.307A pdb=" N ALA A 27 " --> pdb=" O TRP A 64 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N TRP A 64 " --> pdb=" O ALA A 27 " (cutoff:3.500A) removed outlier: 8.169A pdb=" N ASN A 61 " --> pdb=" O TYR A 269 " (cutoff:3.500A) removed outlier: 5.796A pdb=" N TYR A 269 " --> pdb=" O ASN A 61 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N VAL A 227 " --> pdb=" O ILE A 203 " (cutoff:3.500A) removed outlier: 6.013A pdb=" N SER A 205 " --> pdb=" O PRO A 225 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'A' and resid 50 through 55 removed outlier: 4.281A pdb=" N ASP A 287 " --> pdb=" O LYS A 278 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'A' and resid 101 through 104 removed outlier: 6.343A pdb=" N ILE A 101 " --> pdb=" O ALA A 243 " (cutoff:3.500A) removed outlier: 6.386A pdb=" N ALA A 243 " --> pdb=" O ILE A 101 " (cutoff:3.500A) removed outlier: 3.880A pdb=" N GLY A 103 " --> pdb=" O LEU A 241 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'A' and resid 116 through 117 Processing sheet with id=AA5, first strand: chain 'A' and resid 116 through 117 Processing sheet with id=AA6, first strand: chain 'A' and resid 144 through 145 Processing sheet with id=AA7, first strand: chain 'A' and resid 311 through 314 removed outlier: 3.549A pdb=" N THR A 599 " --> pdb=" O GLY A 311 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'A' and resid 354 through 358 removed outlier: 4.496A pdb=" N VAL A 395 " --> pdb=" O ILE A 358 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'A' and resid 361 through 362 removed outlier: 6.413A pdb=" N CYS A 361 " --> pdb=" O CYS A 525 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain 'A' and resid 452 through 454 Processing sheet with id=AB2, first strand: chain 'A' and resid 473 through 474 removed outlier: 3.822A pdb=" N TYR A 473 " --> pdb=" O TYR A 489 " (cutoff:3.500A) removed outlier: 3.685A pdb=" N TYR A 489 " --> pdb=" O TYR A 473 " (cutoff:3.500A) No H-bonds generated for sheet with id=AB2 Processing sheet with id=AB3, first strand: chain 'A' and resid 539 through 543 removed outlier: 3.522A pdb=" N GLY A 550 " --> pdb=" O VAL A 539 " (cutoff:3.500A) removed outlier: 3.620A pdb=" N ASP A 586 " --> pdb=" O THR A 553 " (cutoff:3.500A) Processing sheet with id=AB4, first strand: chain 'A' and resid 565 through 566 removed outlier: 3.520A pdb=" N ALA A 575 " --> pdb=" O GLY A 566 " (cutoff:3.500A) Processing sheet with id=AB5, first strand: chain 'A' and resid 653 through 659 removed outlier: 6.052A pdb=" N GLU A 654 " --> pdb=" O ALA A 694 " (cutoff:3.500A) removed outlier: 8.461A pdb=" N THR A 696 " --> pdb=" O GLU A 654 " (cutoff:3.500A) removed outlier: 8.519A pdb=" N VAL A 656 " --> pdb=" O THR A 696 " (cutoff:3.500A) removed outlier: 4.167A pdb=" N ILE A 664 " --> pdb=" O ALA A 672 " (cutoff:3.500A) Processing sheet with id=AB6, first strand: chain 'A' and resid 701 through 703 Processing sheet with id=AB7, first strand: chain 'A' and resid 711 through 727 removed outlier: 6.593A pdb=" N SER A 711 " --> pdb=" O THR A1076 " (cutoff:3.500A) removed outlier: 6.528A pdb=" N THR A1076 " --> pdb=" O SER A 711 " (cutoff:3.500A) removed outlier: 6.551A pdb=" N ALA A 713 " --> pdb=" O ASN A1074 " (cutoff:3.500A) removed outlier: 7.157A pdb=" N ASN A1074 " --> pdb=" O ALA A 713 " (cutoff:3.500A) removed outlier: 6.481A pdb=" N GLU A1072 " --> pdb=" O PRO A 715 " (cutoff:3.500A) removed outlier: 3.675A pdb=" N ASN A 717 " --> pdb=" O ALA A1070 " (cutoff:3.500A) removed outlier: 7.026A pdb=" N GLY A1059 " --> pdb=" O SER A1055 " (cutoff:3.500A) removed outlier: 5.438A pdb=" N SER A1055 " --> pdb=" O GLY A1059 " (cutoff:3.500A) removed outlier: 6.809A pdb=" N VAL A1061 " --> pdb=" O PRO A1053 " (cutoff:3.500A) removed outlier: 6.088A pdb=" N LEU A1063 " --> pdb=" O SER A1051 " (cutoff:3.500A) removed outlier: 4.371A pdb=" N SER A1051 " --> pdb=" O LEU A1063 " (cutoff:3.500A) removed outlier: 7.404A pdb=" N VAL A1065 " --> pdb=" O LEU A1049 " (cutoff:3.500A) Processing sheet with id=AB8, first strand: chain 'A' and resid 711 through 727 removed outlier: 6.593A pdb=" N SER A 711 " --> pdb=" O THR A1076 " (cutoff:3.500A) removed outlier: 6.528A pdb=" N THR A1076 " --> pdb=" O SER A 711 " (cutoff:3.500A) removed outlier: 6.551A pdb=" N ALA A 713 " --> pdb=" O ASN A1074 " (cutoff:3.500A) removed outlier: 7.157A pdb=" N ASN A1074 " --> pdb=" O ALA A 713 " (cutoff:3.500A) removed outlier: 6.481A pdb=" N GLU A1072 " --> pdb=" O PRO A 715 " (cutoff:3.500A) removed outlier: 3.675A pdb=" N ASN A 717 " --> pdb=" O ALA A1070 " (cutoff:3.500A) Processing sheet with id=AB9, first strand: chain 'A' and resid 735 through 736 Processing sheet with id=AC1, first strand: chain 'A' and resid 787 through 789 removed outlier: 6.656A pdb=" N ILE A 788 " --> pdb=" O ASN B 703 " (cutoff:3.500A) No H-bonds generated for sheet with id=AC1 Processing sheet with id=AC2, first strand: chain 'A' and resid 1081 through 1083 Processing sheet with id=AC3, first strand: chain 'B' and resid 27 through 30 removed outlier: 3.866A pdb=" N ALA B 27 " --> pdb=" O TRP B 64 " (cutoff:3.500A) Processing sheet with id=AC4, first strand: chain 'B' and resid 50 through 55 removed outlier: 3.540A pdb=" N GLN B 271 " --> pdb=" O PHE B 55 " (cutoff:3.500A) removed outlier: 7.731A pdb=" N THR B 274 " --> pdb=" O ASP B 290 " (cutoff:3.500A) removed outlier: 5.552A pdb=" N ASP B 290 " --> pdb=" O THR B 274 " (cutoff:3.500A) removed outlier: 6.455A pdb=" N LEU B 276 " --> pdb=" O ALA B 288 " (cutoff:3.500A) removed outlier: 4.605A pdb=" N ALA B 288 " --> pdb=" O LEU B 276 " (cutoff:3.500A) removed outlier: 7.078A pdb=" N LYS B 278 " --> pdb=" O THR B 286 " (cutoff:3.500A) Processing sheet with id=AC5, first strand: chain 'B' and resid 224 through 229 removed outlier: 5.730A pdb=" N SER B 205 " --> pdb=" O PRO B 225 " (cutoff:3.500A) Processing sheet with id=AC6, first strand: chain 'B' and resid 101 through 104 removed outlier: 6.451A pdb=" N ILE B 101 " --> pdb=" O ALA B 243 " (cutoff:3.500A) removed outlier: 6.452A pdb=" N ALA B 243 " --> pdb=" O ILE B 101 " (cutoff:3.500A) removed outlier: 3.979A pdb=" N GLY B 103 " --> pdb=" O LEU B 241 " (cutoff:3.500A) removed outlier: 5.756A pdb=" N LEU B 141 " --> pdb=" O LEU B 244 " (cutoff:3.500A) removed outlier: 4.172A pdb=" N TYR B 144 " --> pdb=" O MET B 153 " (cutoff:3.500A) removed outlier: 3.972A pdb=" N MET B 153 " --> pdb=" O TYR B 144 " (cutoff:3.500A) Processing sheet with id=AC7, first strand: chain 'B' and resid 116 through 117 removed outlier: 3.555A pdb=" N VAL B 120 " --> pdb=" O VAL B 127 " (cutoff:3.500A) Processing sheet with id=AC8, first strand: chain 'B' and resid 116 through 117 Processing sheet with id=AC9, first strand: chain 'B' and resid 311 through 314 Processing sheet with id=AD1, first strand: chain 'B' and resid 354 through 358 removed outlier: 3.515A pdb=" N ILE B 358 " --> pdb=" O VAL B 395 " (cutoff:3.500A) removed outlier: 4.209A pdb=" N VAL B 395 " --> pdb=" O ILE B 358 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N ILE B 402 " --> pdb=" O TYR B 508 " (cutoff:3.500A) Processing sheet with id=AD2, first strand: chain 'B' and resid 361 through 362 removed outlier: 6.685A pdb=" N CYS B 361 " --> pdb=" O CYS B 525 " (cutoff:3.500A) No H-bonds generated for sheet with id=AD2 Processing sheet with id=AD3, first strand: chain 'B' and resid 452 through 454 Processing sheet with id=AD4, first strand: chain 'B' and resid 473 through 474 Processing sheet with id=AD5, first strand: chain 'B' and resid 538 through 543 removed outlier: 3.578A pdb=" N THR B 553 " --> pdb=" O ASP B 586 " (cutoff:3.500A) removed outlier: 3.661A pdb=" N ASP B 586 " --> pdb=" O THR B 553 " (cutoff:3.500A) removed outlier: 4.061A pdb=" N VAL B 576 " --> pdb=" O LEU B 585 " (cutoff:3.500A) Processing sheet with id=AD6, first strand: chain 'B' and resid 654 through 660 removed outlier: 6.151A pdb=" N GLU B 654 " --> pdb=" O ALA B 694 " (cutoff:3.500A) removed outlier: 8.498A pdb=" N THR B 696 " --> pdb=" O GLU B 654 " (cutoff:3.500A) removed outlier: 8.527A pdb=" N VAL B 656 " --> pdb=" O THR B 696 " (cutoff:3.500A) removed outlier: 4.088A pdb=" N ALA B 672 " --> pdb=" O ILE B 664 " (cutoff:3.500A) removed outlier: 4.616A pdb=" N ILE B 664 " --> pdb=" O ALA B 672 " (cutoff:3.500A) Processing sheet with id=AD7, first strand: chain 'B' and resid 712 through 727 removed outlier: 6.371A pdb=" N ALA B 713 " --> pdb=" O ASN B1074 " (cutoff:3.500A) removed outlier: 6.767A pdb=" N ASN B1074 " --> pdb=" O ALA B 713 " (cutoff:3.500A) removed outlier: 6.616A pdb=" N GLU B1072 " --> pdb=" O PRO B 715 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N SER B 721 " --> pdb=" O THR B1066 " (cutoff:3.500A) removed outlier: 7.134A pdb=" N GLY B1059 " --> pdb=" O SER B1055 " (cutoff:3.500A) removed outlier: 5.505A pdb=" N SER B1055 " --> pdb=" O GLY B1059 " (cutoff:3.500A) removed outlier: 6.809A pdb=" N VAL B1061 " --> pdb=" O PRO B1053 " (cutoff:3.500A) removed outlier: 5.917A pdb=" N LEU B1063 " --> pdb=" O SER B1051 " (cutoff:3.500A) removed outlier: 4.092A pdb=" N SER B1051 " --> pdb=" O LEU B1063 " (cutoff:3.500A) removed outlier: 6.959A pdb=" N VAL B1065 " --> pdb=" O LEU B1049 " (cutoff:3.500A) Processing sheet with id=AD8, first strand: chain 'B' and resid 712 through 727 removed outlier: 6.371A pdb=" N ALA B 713 " --> pdb=" O ASN B1074 " (cutoff:3.500A) removed outlier: 6.767A pdb=" N ASN B1074 " --> pdb=" O ALA B 713 " (cutoff:3.500A) removed outlier: 6.616A pdb=" N GLU B1072 " --> pdb=" O PRO B 715 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N SER B 721 " --> pdb=" O THR B1066 " (cutoff:3.500A) Processing sheet with id=AD9, first strand: chain 'B' and resid 735 through 736 Processing sheet with id=AE1, first strand: chain 'B' and resid 787 through 789 Processing sheet with id=AE2, first strand: chain 'B' and resid 1120 through 1125 removed outlier: 4.718A pdb=" N ALA B1087 " --> pdb=" O SER B1123 " (cutoff:3.500A) Processing sheet with id=AE3, first strand: chain 'C' and resid 28 through 30 removed outlier: 8.674A pdb=" N ASN C 61 " --> pdb=" O TYR C 269 " (cutoff:3.500A) removed outlier: 6.407A pdb=" N TYR C 269 " --> pdb=" O ASN C 61 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N VAL C 267 " --> pdb=" O THR C 63 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N ALA C 263 " --> pdb=" O ALA C 67 " (cutoff:3.500A) removed outlier: 3.613A pdb=" N LYS C 195 " --> pdb=" O LYS C 202 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N LYS C 202 " --> pdb=" O LYS C 195 " (cutoff:3.500A) removed outlier: 6.090A pdb=" N SER C 205 " --> pdb=" O PRO C 225 " (cutoff:3.500A) Processing sheet with id=AE4, first strand: chain 'C' and resid 50 through 55 removed outlier: 3.560A pdb=" N ARG C 273 " --> pdb=" O ASP C 53 " (cutoff:3.500A) removed outlier: 3.674A pdb=" N LYS C 278 " --> pdb=" O ASP C 287 " (cutoff:3.500A) removed outlier: 4.691A pdb=" N ASP C 287 " --> pdb=" O LYS C 278 " (cutoff:3.500A) Processing sheet with id=AE5, first strand: chain 'C' and resid 101 through 104 removed outlier: 6.554A pdb=" N ILE C 101 " --> pdb=" O ALA C 243 " (cutoff:3.500A) removed outlier: 6.377A pdb=" N ALA C 243 " --> pdb=" O ILE C 101 " (cutoff:3.500A) removed outlier: 3.975A pdb=" N GLY C 103 " --> pdb=" O LEU C 241 " (cutoff:3.500A) removed outlier: 5.964A pdb=" N LEU C 141 " --> pdb=" O LEU C 244 " (cutoff:3.500A) Processing sheet with id=AE6, first strand: chain 'C' and resid 116 through 117 Processing sheet with id=AE7, first strand: chain 'C' and resid 120 through 121 removed outlier: 3.530A pdb=" N SER C 172 " --> pdb=" O VAL C 126 " (cutoff:3.500A) Processing sheet with id=AE8, first strand: chain 'C' and resid 144 through 145 removed outlier: 4.051A pdb=" N TYR C 144 " --> pdb=" O MET C 153 " (cutoff:3.500A) removed outlier: 3.924A pdb=" N MET C 153 " --> pdb=" O TYR C 144 " (cutoff:3.500A) No H-bonds generated for sheet with id=AE8 Processing sheet with id=AE9, first strand: chain 'C' and resid 311 through 313 removed outlier: 3.577A pdb=" N CYS C 649 " --> pdb=" O TYR C 612 " (cutoff:3.500A) Processing sheet with id=AF1, first strand: chain 'C' and resid 327 through 328 removed outlier: 7.984A pdb=" N ARG C 328 " --> pdb=" O ASN C 542 " (cutoff:3.500A) removed outlier: 3.709A pdb=" N LYS C 537 " --> pdb=" O LEU C 552 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N LEU C 552 " --> pdb=" O LYS C 537 " (cutoff:3.500A) Processing sheet with id=AF2, first strand: chain 'C' and resid 356 through 358 removed outlier: 3.637A pdb=" N LYS C 356 " --> pdb=" O ALA C 397 " (cutoff:3.500A) removed outlier: 4.028A pdb=" N VAL C 395 " --> pdb=" O ILE C 358 " (cutoff:3.500A) removed outlier: 3.882A pdb=" N LYS C 378 " --> pdb=" O VAL C 433 " (cutoff:3.500A) removed outlier: 3.683A pdb=" N ALA C 435 " --> pdb=" O THR C 376 " (cutoff:3.500A) Processing sheet with id=AF3, first strand: chain 'C' and resid 361 through 362 removed outlier: 5.991A pdb=" N CYS C 361 " --> pdb=" O CYS C 525 " (cutoff:3.500A) No H-bonds generated for sheet with id=AF3 Processing sheet with id=AF4, first strand: chain 'C' and resid 452 through 454 Processing sheet with id=AF5, first strand: chain 'C' and resid 473 through 474 removed outlier: 3.764A pdb=" N TYR C 489 " --> pdb=" O TYR C 473 " (cutoff:3.500A) Processing sheet with id=AF6, first strand: chain 'C' and resid 565 through 566 Processing sheet with id=AF7, first strand: chain 'C' and resid 654 through 660 removed outlier: 5.959A pdb=" N GLU C 654 " --> pdb=" O ALA C 694 " (cutoff:3.500A) removed outlier: 8.254A pdb=" N THR C 696 " --> pdb=" O GLU C 654 " (cutoff:3.500A) removed outlier: 8.373A pdb=" N VAL C 656 " --> pdb=" O THR C 696 " (cutoff:3.500A) removed outlier: 3.748A pdb=" N ALA C 672 " --> pdb=" O ILE C 664 " (cutoff:3.500A) removed outlier: 4.327A pdb=" N ILE C 664 " --> pdb=" O ALA C 672 " (cutoff:3.500A) Processing sheet with id=AF8, first strand: chain 'C' and resid 712 through 727 removed outlier: 6.503A pdb=" N ALA C 713 " --> pdb=" O ASN C1074 " (cutoff:3.500A) removed outlier: 7.172A pdb=" N ASN C1074 " --> pdb=" O ALA C 713 " (cutoff:3.500A) removed outlier: 6.340A pdb=" N GLU C1072 " --> pdb=" O PRO C 715 " (cutoff:3.500A) removed outlier: 7.175A pdb=" N GLY C1059 " --> pdb=" O SER C1055 " (cutoff:3.500A) removed outlier: 5.608A pdb=" N SER C1055 " --> pdb=" O GLY C1059 " (cutoff:3.500A) removed outlier: 6.944A pdb=" N VAL C1061 " --> pdb=" O PRO C1053 " (cutoff:3.500A) removed outlier: 5.910A pdb=" N LEU C1063 " --> pdb=" O SER C1051 " (cutoff:3.500A) removed outlier: 4.030A pdb=" N SER C1051 " --> pdb=" O LEU C1063 " (cutoff:3.500A) removed outlier: 6.999A pdb=" N VAL C1065 " --> pdb=" O LEU C1049 " (cutoff:3.500A) Processing sheet with id=AF9, first strand: chain 'C' and resid 712 through 727 removed outlier: 6.503A pdb=" N ALA C 713 " --> pdb=" O ASN C1074 " (cutoff:3.500A) removed outlier: 7.172A pdb=" N ASN C1074 " --> pdb=" O ALA C 713 " (cutoff:3.500A) removed outlier: 6.340A pdb=" N GLU C1072 " --> pdb=" O PRO C 715 " (cutoff:3.500A) Processing sheet with id=AG1, first strand: chain 'C' and resid 735 through 736 Processing sheet with id=AG2, first strand: chain 'C' and resid 1120 through 1125 removed outlier: 4.463A pdb=" N ALA C1087 " --> pdb=" O SER C1123 " (cutoff:3.500A) Processing sheet with id=AG3, first strand: chain 'H' and resid 3 through 7 removed outlier: 3.768A pdb=" N GLN H 3 " --> pdb=" O SER H 25 " (cutoff:3.500A) removed outlier: 3.698A pdb=" N SER H 25 " --> pdb=" O GLN H 3 " (cutoff:3.500A) removed outlier: 4.219A pdb=" N LEU H 20 " --> pdb=" O LEU H 80 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N LEU H 80 " --> pdb=" O LEU H 20 " (cutoff:3.500A) Processing sheet with id=AG4, first strand: chain 'H' and resid 56 through 57 removed outlier: 7.064A pdb=" N TRP H 36 " --> pdb=" O VAL H 48 " (cutoff:3.500A) removed outlier: 4.812A pdb=" N TYR H 50 " --> pdb=" O MET H 34 " (cutoff:3.500A) removed outlier: 7.156A pdb=" N MET H 34 " --> pdb=" O TYR H 50 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N ASN H 35 " --> pdb=" O ALA H 93 " (cutoff:3.500A) removed outlier: 3.927A pdb=" N ALA H 93 " --> pdb=" O ASN H 35 " (cutoff:3.500A) removed outlier: 4.044A pdb=" N ILE H 112 " --> pdb=" O ARG H 94 " (cutoff:3.500A) Processing sheet with id=AG5, first strand: chain 'H' and resid 88 through 89 removed outlier: 3.514A pdb=" N ALA H 88 " --> pdb=" O VAL H 119 " (cutoff:3.500A) Processing sheet with id=AG6, first strand: chain 'L' and resid 18 through 23 Processing sheet with id=AG7, first strand: chain 'L' and resid 44 through 50 removed outlier: 6.803A pdb=" N TRP L 35 " --> pdb=" O LEU L 47 " (cutoff:3.500A) removed outlier: 4.704A pdb=" N SER L 49 " --> pdb=" O ILE L 33 " (cutoff:3.500A) removed outlier: 6.409A pdb=" N ILE L 33 " --> pdb=" O SER L 49 " (cutoff:3.500A) Processing sheet with id=AG8, first strand: chain 'M' and resid 3 through 7 removed outlier: 3.871A pdb=" N GLN M 3 " --> pdb=" O SER M 25 " (cutoff:3.500A) removed outlier: 4.004A pdb=" N SER M 25 " --> pdb=" O GLN M 3 " (cutoff:3.500A) removed outlier: 3.809A pdb=" N VAL M 5 " --> pdb=" O VAL M 23 " (cutoff:3.500A) removed outlier: 3.863A pdb=" N SER M 7 " --> pdb=" O ALA M 21 " (cutoff:3.500A) removed outlier: 4.312A pdb=" N ALA M 21 " --> pdb=" O SER M 7 " (cutoff:3.500A) removed outlier: 3.627A pdb=" N LEU M 20 " --> pdb=" O LEU M 80 " (cutoff:3.500A) Processing sheet with id=AG9, first strand: chain 'M' and resid 16 through 17 removed outlier: 5.000A pdb=" N GLY M 16 " --> pdb=" O SER M 82B" (cutoff:3.500A) Processing sheet with id=AH1, first strand: chain 'M' and resid 46 through 51 removed outlier: 5.682A pdb=" N TRP M 47 " --> pdb=" O ARG M 38 " (cutoff:3.500A) removed outlier: 6.608A pdb=" N ARG M 38 " --> pdb=" O TRP M 47 " (cutoff:3.500A) removed outlier: 4.000A pdb=" N SER M 49 " --> pdb=" O TRP M 36 " (cutoff:3.500A) removed outlier: 3.688A pdb=" N ASN M 35 " --> pdb=" O ALA M 93 " (cutoff:3.500A) removed outlier: 3.878A pdb=" N ALA M 93 " --> pdb=" O ASN M 35 " (cutoff:3.500A) removed outlier: 3.715A pdb=" N ILE M 112 " --> pdb=" O ARG M 94 " (cutoff:3.500A) Processing sheet with id=AH2, first strand: chain 'N' and resid 19 through 24 Processing sheet with id=AH3, first strand: chain 'N' and resid 44 through 46 Processing sheet with id=AH4, first strand: chain 'O' and resid 3 through 7 removed outlier: 3.701A pdb=" N GLN O 3 " --> pdb=" O SER O 25 " (cutoff:3.500A) removed outlier: 3.551A pdb=" N SER O 25 " --> pdb=" O GLN O 3 " (cutoff:3.500A) removed outlier: 4.049A pdb=" N LEU O 20 " --> pdb=" O LEU O 80 " (cutoff:3.500A) Processing sheet with id=AH5, first strand: chain 'O' and resid 34 through 35 removed outlier: 3.578A pdb=" N ILE O 51 " --> pdb=" O MET O 34 " (cutoff:3.500A) Processing sheet with id=AH6, first strand: chain 'O' and resid 88 through 89 Processing sheet with id=AH7, first strand: chain 'O' and resid 93 through 95 removed outlier: 4.451A pdb=" N ILE O 112 " --> pdb=" O ARG O 94 " (cutoff:3.500A) Processing sheet with id=AH8, first strand: chain 'P' and resid 5 through 6 Processing sheet with id=AH9, first strand: chain 'P' and resid 33 through 38 removed outlier: 6.440A pdb=" N ILE P 33 " --> pdb=" O SER P 49 " (cutoff:3.500A) removed outlier: 4.878A pdb=" N SER P 49 " --> pdb=" O ILE P 33 " (cutoff:3.500A) removed outlier: 6.759A pdb=" N TRP P 35 " --> pdb=" O LEU P 47 " (cutoff:3.500A) removed outlier: 4.044A pdb=" N LEU P 47 " --> pdb=" O TRP P 35 " (cutoff:3.500A) Processing sheet with id=AI1, first strand: chain 'P' and resid 62 through 64 1003 hydrogen bonds defined for protein. 2718 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: 13.10 Time building geometry restraints manager: 12.09 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.06 - 1.24: 4367 1.24 - 1.42: 9374 1.42 - 1.60: 18473 1.60 - 1.78: 21 1.78 - 1.96: 160 Bond restraints: 32395 Sorted by residual: bond pdb=" C PRO B 897 " pdb=" O PRO B 897 " ideal model delta sigma weight residual 1.233 1.061 0.172 1.24e-02 6.50e+03 1.92e+02 bond pdb=" C PRO A 897 " pdb=" O PRO A 897 " ideal model delta sigma weight residual 1.233 1.085 0.148 1.23e-02 6.61e+03 1.44e+02 bond pdb=" C MET A 902 " pdb=" O MET A 902 " ideal model delta sigma weight residual 1.237 1.116 0.121 1.19e-02 7.06e+03 1.03e+02 bond pdb=" C PRO C 899 " pdb=" O PRO C 899 " ideal model delta sigma weight residual 1.237 1.104 0.133 1.32e-02 5.74e+03 1.02e+02 bond pdb=" C PRO C 897 " pdb=" O PRO C 897 " ideal model delta sigma weight residual 1.233 1.110 0.122 1.24e-02 6.50e+03 9.75e+01 ... (remaining 32390 not shown) Histogram of bond angle deviations from ideal: 72.58 - 88.29: 2 88.29 - 104.00: 502 104.00 - 119.71: 27443 119.71 - 135.41: 16142 135.41 - 151.12: 4 Bond angle restraints: 44093 Sorted by residual: angle pdb=" CA CYS A 391 " pdb=" CB CYS A 391 " pdb=" SG CYS A 391 " ideal model delta sigma weight residual 114.40 151.12 -36.72 2.30e+00 1.89e-01 2.55e+02 angle pdb=" N PRO A 897 " pdb=" CA PRO A 897 " pdb=" CB PRO A 897 " ideal model delta sigma weight residual 103.32 90.00 13.32 8.40e-01 1.42e+00 2.51e+02 angle pdb=" CA CYS A 525 " pdb=" CB CYS A 525 " pdb=" SG CYS A 525 " ideal model delta sigma weight residual 114.40 149.56 -35.16 2.30e+00 1.89e-01 2.34e+02 angle pdb=" C THR C 941 " pdb=" N PRO C 942 " pdb=" CD PRO C 942 " ideal model delta sigma weight residual 125.00 72.58 52.42 4.10e+00 5.95e-02 1.63e+02 angle pdb=" C THR B 941 " pdb=" N PRO B 942 " pdb=" CD PRO B 942 " ideal model delta sigma weight residual 125.00 75.15 49.85 4.10e+00 5.95e-02 1.48e+02 ... (remaining 44088 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 24.94: 18890 24.94 - 49.88: 887 49.88 - 74.82: 149 74.82 - 99.76: 41 99.76 - 124.70: 10 Dihedral angle restraints: 19977 sinusoidal: 8502 harmonic: 11475 Sorted by residual: dihedral pdb=" CA ASN P 20 " pdb=" C ASN P 20 " pdb=" N LEU P 21 " pdb=" CA LEU P 21 " ideal model delta harmonic sigma weight residual -180.00 -124.13 -55.87 0 5.00e+00 4.00e-02 1.25e+02 dihedral pdb=" CA VAL P 19 " pdb=" C VAL P 19 " pdb=" N ASN P 20 " pdb=" CA ASN P 20 " ideal model delta harmonic sigma weight residual 180.00 125.38 54.62 0 5.00e+00 4.00e-02 1.19e+02 dihedral pdb=" CB CYS A 391 " pdb=" SG CYS A 391 " pdb=" SG CYS A 525 " pdb=" CB CYS A 525 " ideal model delta sinusoidal sigma weight residual -86.00 -8.53 -77.47 1 1.00e+01 1.00e-02 7.52e+01 ... (remaining 19974 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.315: 5084 0.315 - 0.630: 19 0.630 - 0.945: 5 0.945 - 1.260: 1 1.260 - 1.576: 1 Chirality restraints: 5110 Sorted by residual: chirality pdb=" C1 NAG A1303 " pdb=" ND2 ASN A 282 " pdb=" C2 NAG A1303 " pdb=" O5 NAG A1303 " both_signs ideal model delta sigma weight residual False -2.40 -0.82 -1.58 2.00e-01 2.50e+01 6.21e+01 chirality pdb=" C1 NAG A1311 " pdb=" ND2 ASN A1134 " pdb=" C2 NAG A1311 " pdb=" O5 NAG A1311 " both_signs ideal model delta sigma weight residual False -2.40 -1.39 -1.01 2.00e-01 2.50e+01 2.57e+01 chirality pdb=" C1 NAG T 1 " pdb=" ND2 ASN C 234 " pdb=" C2 NAG T 1 " pdb=" O5 NAG T 1 " both_signs ideal model delta sigma weight residual False -2.40 -1.46 -0.94 2.00e-01 2.50e+01 2.21e+01 ... (remaining 5107 not shown) Planarity restraints: 5683 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C THR B 941 " 0.171 5.00e-02 4.00e+02 2.48e-01 9.84e+01 pdb=" N PRO B 942 " -0.423 5.00e-02 4.00e+02 pdb=" CA PRO B 942 " 0.183 5.00e-02 4.00e+02 pdb=" CD PRO B 942 " 0.069 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C THR C 941 " 0.168 5.00e-02 4.00e+02 2.43e-01 9.45e+01 pdb=" N PRO C 942 " -0.413 5.00e-02 4.00e+02 pdb=" CA PRO C 942 " 0.182 5.00e-02 4.00e+02 pdb=" CD PRO C 942 " 0.063 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C GLY A 891 " 0.121 5.00e-02 4.00e+02 1.85e-01 5.46e+01 pdb=" N PRO A 892 " -0.319 5.00e-02 4.00e+02 pdb=" CA PRO A 892 " 0.114 5.00e-02 4.00e+02 pdb=" CD PRO A 892 " 0.084 5.00e-02 4.00e+02 ... (remaining 5680 not shown) Histogram of nonbonded interaction distances: 2.04 - 2.61: 477 2.61 - 3.18: 27924 3.18 - 3.76: 48118 3.76 - 4.33: 68124 4.33 - 4.90: 109729 Nonbonded interactions: 254372 Sorted by model distance: nonbonded pdb=" NE2 GLN A 804 " pdb=" OE1 GLN A 935 " model vdw 2.041 3.120 nonbonded pdb=" OG1 THR C 393 " pdb=" O PRO C 521 " model vdw 2.072 3.040 nonbonded pdb=" OG SER A 383 " pdb=" OE2 GLU C 988 " model vdw 2.105 3.040 nonbonded pdb=" O LYS C 97 " pdb=" OH TYR O 105 " model vdw 2.105 3.040 nonbonded pdb=" O SER B 967 " pdb=" OG SER B 975 " model vdw 2.112 3.040 ... (remaining 254367 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Time spend for trying shortcut: 0.00 Found NCS groups: ncs_group { reference = (chain 'A' and (resid 14 through 1145 or resid 1301 through 1310)) selection = chain 'B' selection = (chain 'C' and (resid 14 through 1145 or resid 1301 through 1310)) } ncs_group { reference = chain 'D' selection = chain 'E' selection = chain 'F' selection = chain 'G' selection = chain 'I' selection = chain 'J' selection = chain 'K' selection = chain 'Q' selection = chain 'R' selection = chain 'S' selection = chain 'T' selection = chain 'U' } ncs_group { reference = chain 'H' selection = chain 'M' selection = chain 'O' } ncs_group { reference = chain 'L' selection = chain 'N' selection = chain 'P' } 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: 2.350 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: 0.020 Extract box with map and model: 1.050 Check model and map are aligned: 0.220 Set scattering table: 0.280 Process input model: 76.610 Find NCS groups from input model: 1.670 Set up NCS constraints: 0.180 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: 0.010 Load rotamer database and sin/cos tables:11.220 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 93.610 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6281 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 : 0.007 0.172 32395 Z= 0.465 Angle : 1.267 52.416 44093 Z= 0.688 Chirality : 0.075 1.576 5110 Planarity : 0.009 0.248 5636 Dihedral : 14.621 124.697 12483 Min Nonbonded Distance : 2.041 Molprobity Statistics. All-atom Clashscore : 19.84 Ramachandran Plot: Outliers : 0.56 % Allowed : 7.08 % Favored : 92.36 % Rotamer: Outliers : 0.29 % Allowed : 1.20 % Favored : 98.51 % Cbeta Deviations : 0.33 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.11 % 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: -2.28 (0.12), residues: 3915 helix: -0.94 (0.18), residues: 723 sheet: -0.68 (0.19), residues: 738 loop : -2.07 (0.11), residues: 2454 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.102 0.003 TRP C 64 HIS 0.012 0.002 HIS A 655 PHE 0.035 0.003 PHE C 194 TYR 0.055 0.003 TYR A 873 ARG 0.014 0.001 ARG C 577 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7830 Ramachandran restraints generated. 3915 Oldfield, 0 Emsley, 3915 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7830 Ramachandran restraints generated. 3915 Oldfield, 0 Emsley, 3915 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 481 residues out of total 3432 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 10 poor density : 471 time to evaluate : 3.220 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: H 82 MET cc_start: 0.2574 (tpp) cc_final: 0.2347 (mmm) outliers start: 10 outliers final: 5 residues processed: 477 average time/residue: 1.1064 time to fit residues: 649.5140 Evaluate side-chains 297 residues out of total 3432 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 5 poor density : 292 time to evaluate : 3.230 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 897 PRO Chi-restraints excluded: chain A residue 900 MET Chi-restraints excluded: chain B residue 900 MET Chi-restraints excluded: chain B residue 1074 ASN Chi-restraints excluded: chain C residue 900 MET Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 393 random chunks: chunk 331 optimal weight: 0.0870 chunk 297 optimal weight: 0.9990 chunk 165 optimal weight: 2.9990 chunk 101 optimal weight: 0.8980 chunk 200 optimal weight: 0.4980 chunk 159 optimal weight: 0.9980 chunk 308 optimal weight: 1.9990 chunk 119 optimal weight: 9.9990 chunk 187 optimal weight: 2.9990 chunk 229 optimal weight: 5.9990 chunk 356 optimal weight: 10.0000 overall best weight: 0.6960 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 121 ASN A 207 HIS A 655 HIS A1010 GLN B 580 GLN B 784 GLN B 804 GLN ** B 901 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 907 ASN ** B 965 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B1074 ASN B1101 HIS C 69 HIS ** C 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 271 GLN ** C 580 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 804 GLN C 856 ASN C 907 ASN ** C 965 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 992 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C1036 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C1135 ASN ** H 35 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 55 HIS L 54BHIS M 96 GLN O 81 GLN ** P 6 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 54BHIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 20 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6396 moved from start: 0.1718 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.080 32395 Z= 0.256 Angle : 0.803 15.270 44093 Z= 0.403 Chirality : 0.055 0.716 5110 Planarity : 0.006 0.173 5636 Dihedral : 10.828 108.096 5525 Min Nonbonded Distance : 2.361 Molprobity Statistics. All-atom Clashscore : 11.81 Ramachandran Plot: Outliers : 0.28 % Allowed : 6.28 % Favored : 93.44 % Rotamer: Outliers : 2.34 % Allowed : 10.16 % Favored : 87.50 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 1.03 % Twisted General : 0.08 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.81 (0.13), residues: 3915 helix: -0.01 (0.19), residues: 717 sheet: -0.51 (0.18), residues: 796 loop : -1.92 (0.11), residues: 2402 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.049 0.002 TRP C 64 HIS 0.008 0.002 HIS O 106 PHE 0.030 0.002 PHE C 168 TYR 0.025 0.002 TYR A1067 ARG 0.007 0.001 ARG B 995 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7830 Ramachandran restraints generated. 3915 Oldfield, 0 Emsley, 3915 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7830 Ramachandran restraints generated. 3915 Oldfield, 0 Emsley, 3915 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 424 residues out of total 3432 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 80 poor density : 344 time to evaluate : 3.306 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 373 SER cc_start: 0.7446 (p) cc_final: 0.7233 (p) REVERT: A 723 THR cc_start: 0.8332 (OUTLIER) cc_final: 0.8119 (p) REVERT: A 725 GLU cc_start: 0.7506 (OUTLIER) cc_final: 0.7209 (tt0) REVERT: B 493 GLN cc_start: 0.6778 (OUTLIER) cc_final: 0.6500 (mm-40) REVERT: P 48 MET cc_start: 0.1550 (mpt) cc_final: 0.0464 (tpp) outliers start: 80 outliers final: 24 residues processed: 393 average time/residue: 1.0144 time to fit residues: 500.5164 Evaluate side-chains 298 residues out of total 3432 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 27 poor density : 271 time to evaluate : 3.186 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 143 VAL Chi-restraints excluded: chain A residue 277 LEU Chi-restraints excluded: chain A residue 608 VAL Chi-restraints excluded: chain A residue 664 ILE Chi-restraints excluded: chain A residue 723 THR Chi-restraints excluded: chain A residue 725 GLU Chi-restraints excluded: chain A residue 859 THR Chi-restraints excluded: chain A residue 900 MET Chi-restraints excluded: chain A residue 1040 VAL Chi-restraints excluded: chain A residue 1114 ILE Chi-restraints excluded: chain B residue 267 VAL Chi-restraints excluded: chain B residue 493 GLN Chi-restraints excluded: chain B residue 645 THR Chi-restraints excluded: chain B residue 722 VAL Chi-restraints excluded: chain B residue 859 THR Chi-restraints excluded: chain B residue 1101 HIS Chi-restraints excluded: chain C residue 238 PHE Chi-restraints excluded: chain C residue 276 LEU Chi-restraints excluded: chain C residue 289 VAL Chi-restraints excluded: chain C residue 389 ASP Chi-restraints excluded: chain C residue 433 VAL Chi-restraints excluded: chain C residue 515 PHE Chi-restraints excluded: chain C residue 615 VAL Chi-restraints excluded: chain C residue 724 THR Chi-restraints excluded: chain O residue 30 SER Chi-restraints excluded: chain O residue 34 MET Chi-restraints excluded: chain P residue 62 PHE Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 393 random chunks: chunk 198 optimal weight: 2.9990 chunk 110 optimal weight: 2.9990 chunk 297 optimal weight: 1.9990 chunk 243 optimal weight: 7.9990 chunk 98 optimal weight: 0.2980 chunk 357 optimal weight: 4.9990 chunk 386 optimal weight: 0.9990 chunk 318 optimal weight: 0.9990 chunk 354 optimal weight: 9.9990 chunk 121 optimal weight: 5.9990 chunk 286 optimal weight: 1.9990 overall best weight: 1.2588 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 422 ASN A 655 HIS A1010 GLN B 271 GLN B 544 ASN B 901 GLN B 965 GLN B1002 GLN ** C 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 271 GLN ** C 506 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 580 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 856 ASN ** C 965 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 992 GLN C1135 ASN H 35 ASN O 82AASN P 6 GLN Total number of N/Q/H flips: 15 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6531 moved from start: 0.2414 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.075 32395 Z= 0.284 Angle : 0.758 12.352 44093 Z= 0.378 Chirality : 0.054 0.687 5110 Planarity : 0.005 0.152 5636 Dihedral : 9.510 95.921 5514 Min Nonbonded Distance : 2.391 Molprobity Statistics. All-atom Clashscore : 10.84 Ramachandran Plot: Outliers : 0.28 % Allowed : 6.51 % Favored : 93.21 % Rotamer: Outliers : 3.42 % Allowed : 13.49 % Favored : 83.08 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 1.03 % Twisted General : 0.08 % 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: -1.60 (0.13), residues: 3915 helix: 0.43 (0.20), residues: 695 sheet: -0.55 (0.18), residues: 786 loop : -1.78 (0.12), residues: 2434 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.041 0.002 TRP C 64 HIS 0.027 0.002 HIS B1101 PHE 0.023 0.002 PHE C1062 TYR 0.025 0.002 TYR C 351 ARG 0.008 0.001 ARG C 567 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7830 Ramachandran restraints generated. 3915 Oldfield, 0 Emsley, 3915 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7830 Ramachandran restraints generated. 3915 Oldfield, 0 Emsley, 3915 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 418 residues out of total 3432 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 117 poor density : 301 time to evaluate : 3.443 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 373 SER cc_start: 0.7675 (p) cc_final: 0.7436 (p) REVERT: A 725 GLU cc_start: 0.7508 (OUTLIER) cc_final: 0.7172 (tt0) REVERT: B 493 GLN cc_start: 0.6809 (OUTLIER) cc_final: 0.6551 (mm-40) REVERT: B 742 ILE cc_start: 0.8436 (OUTLIER) cc_final: 0.8163 (mm) REVERT: C 18 LEU cc_start: 0.2771 (OUTLIER) cc_final: 0.2270 (pp) REVERT: C 351 TYR cc_start: 0.6108 (p90) cc_final: 0.5714 (p90) REVERT: H 38 ARG cc_start: 0.4687 (OUTLIER) cc_final: 0.4388 (mmm-85) REVERT: H 46 GLU cc_start: 0.5848 (OUTLIER) cc_final: 0.5582 (pt0) REVERT: M 82 MET cc_start: 0.0775 (tpt) cc_final: -0.0184 (tpt) REVERT: O 30 SER cc_start: 0.3638 (OUTLIER) cc_final: 0.2992 (t) outliers start: 117 outliers final: 41 residues processed: 378 average time/residue: 1.0117 time to fit residues: 482.4445 Evaluate side-chains 296 residues out of total 3432 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 48 poor density : 248 time to evaluate : 3.207 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 143 VAL Chi-restraints excluded: chain A residue 277 LEU Chi-restraints excluded: chain A residue 392 PHE Chi-restraints excluded: chain A residue 461 LEU Chi-restraints excluded: chain A residue 581 THR Chi-restraints excluded: chain A residue 608 VAL Chi-restraints excluded: chain A residue 664 ILE Chi-restraints excluded: chain A residue 725 GLU Chi-restraints excluded: chain A residue 900 MET Chi-restraints excluded: chain A residue 975 SER Chi-restraints excluded: chain A residue 1040 VAL Chi-restraints excluded: chain A residue 1096 VAL Chi-restraints excluded: chain A residue 1114 ILE Chi-restraints excluded: chain A residue 1120 THR Chi-restraints excluded: chain A residue 1121 PHE Chi-restraints excluded: chain A residue 1128 VAL Chi-restraints excluded: chain B residue 267 VAL Chi-restraints excluded: chain B residue 493 GLN Chi-restraints excluded: chain B residue 645 THR Chi-restraints excluded: chain B residue 699 LEU Chi-restraints excluded: chain B residue 722 VAL Chi-restraints excluded: chain B residue 742 ILE Chi-restraints excluded: chain B residue 859 THR Chi-restraints excluded: chain B residue 1001 LEU Chi-restraints excluded: chain B residue 1065 VAL Chi-restraints excluded: chain B residue 1094 VAL Chi-restraints excluded: chain B residue 1129 VAL Chi-restraints excluded: chain B residue 1130 ILE Chi-restraints excluded: chain C residue 18 LEU Chi-restraints excluded: chain C residue 238 PHE Chi-restraints excluded: chain C residue 265 TYR Chi-restraints excluded: chain C residue 289 VAL Chi-restraints excluded: chain C residue 424 LYS Chi-restraints excluded: chain C residue 433 VAL Chi-restraints excluded: chain C residue 595 VAL Chi-restraints excluded: chain C residue 598 ILE Chi-restraints excluded: chain C residue 724 THR Chi-restraints excluded: chain C residue 778 THR Chi-restraints excluded: chain C residue 900 MET Chi-restraints excluded: chain C residue 1040 VAL Chi-restraints excluded: chain C residue 1134 ASN Chi-restraints excluded: chain H residue 37 VAL Chi-restraints excluded: chain H residue 38 ARG Chi-restraints excluded: chain H residue 46 GLU Chi-restraints excluded: chain H residue 78 PHE Chi-restraints excluded: chain M residue 52 THR Chi-restraints excluded: chain O residue 30 SER Chi-restraints excluded: chain P residue 62 PHE Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 393 random chunks: chunk 353 optimal weight: 30.0000 chunk 268 optimal weight: 3.9990 chunk 185 optimal weight: 2.9990 chunk 39 optimal weight: 1.9990 chunk 170 optimal weight: 5.9990 chunk 240 optimal weight: 2.9990 chunk 358 optimal weight: 7.9990 chunk 379 optimal weight: 40.0000 chunk 187 optimal weight: 0.0870 chunk 340 optimal weight: 0.8980 chunk 102 optimal weight: 2.9990 overall best weight: 1.7964 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 125 ASN A 644 GLN A 655 HIS A1010 GLN B 148 ASN B 703 ASN B 804 GLN B 965 GLN ** C 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 271 GLN ** C 439 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 580 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 779 GLN C 856 ASN ** C 965 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 35 ASN H 55 HIS Total number of N/Q/H flips: 13 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6631 moved from start: 0.3067 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.090 32395 Z= 0.350 Angle : 0.780 12.584 44093 Z= 0.389 Chirality : 0.054 0.654 5110 Planarity : 0.005 0.066 5636 Dihedral : 9.477 121.590 5514 Min Nonbonded Distance : 2.381 Molprobity Statistics. All-atom Clashscore : 11.34 Ramachandran Plot: Outliers : 0.31 % Allowed : 6.72 % Favored : 92.98 % Rotamer: Outliers : 4.45 % Allowed : 14.69 % Favored : 80.86 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 1.03 % Twisted General : 0.11 % 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: -1.58 (0.13), residues: 3915 helix: 0.45 (0.20), residues: 701 sheet: -0.52 (0.18), residues: 792 loop : -1.78 (0.12), residues: 2422 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.058 0.002 TRP C 64 HIS 0.007 0.002 HIS A1088 PHE 0.027 0.002 PHE M 78 TYR 0.023 0.002 TYR A1067 ARG 0.008 0.001 ARG C 567 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7830 Ramachandran restraints generated. 3915 Oldfield, 0 Emsley, 3915 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7830 Ramachandran restraints generated. 3915 Oldfield, 0 Emsley, 3915 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 431 residues out of total 3432 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 152 poor density : 279 time to evaluate : 3.373 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: A 347 PHE cc_start: 0.7319 (OUTLIER) cc_final: 0.5673 (t80) REVERT: A 373 SER cc_start: 0.7716 (p) cc_final: 0.7472 (p) REVERT: A 725 GLU cc_start: 0.7548 (OUTLIER) cc_final: 0.7254 (tt0) REVERT: A 819 GLU cc_start: 0.8539 (OUTLIER) cc_final: 0.7948 (mt-10) REVERT: B 458 LYS cc_start: 0.7897 (OUTLIER) cc_final: 0.7569 (mttp) REVERT: B 493 GLN cc_start: 0.6694 (OUTLIER) cc_final: 0.6403 (mm-40) REVERT: B 742 ILE cc_start: 0.8629 (OUTLIER) cc_final: 0.8367 (mm) REVERT: C 351 TYR cc_start: 0.6171 (p90) cc_final: 0.5869 (p90) REVERT: C 392 PHE cc_start: 0.6759 (OUTLIER) cc_final: 0.5780 (m-80) REVERT: C 1031 GLU cc_start: 0.8112 (OUTLIER) cc_final: 0.7555 (pt0) REVERT: M 34 MET cc_start: 0.4512 (OUTLIER) cc_final: 0.4208 (ttt) REVERT: M 82 MET cc_start: 0.0779 (tpt) cc_final: -0.0279 (tpt) REVERT: O 30 SER cc_start: 0.3722 (OUTLIER) cc_final: 0.3004 (t) outliers start: 152 outliers final: 59 residues processed: 394 average time/residue: 0.9690 time to fit residues: 486.0310 Evaluate side-chains 313 residues out of total 3432 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 69 poor density : 244 time to evaluate : 3.213 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 143 VAL Chi-restraints excluded: chain A residue 156 GLU Chi-restraints excluded: chain A residue 226 LEU Chi-restraints excluded: chain A residue 277 LEU Chi-restraints excluded: chain A residue 312 ILE Chi-restraints excluded: chain A residue 347 PHE Chi-restraints excluded: chain A residue 392 PHE Chi-restraints excluded: chain A residue 393 THR Chi-restraints excluded: chain A residue 434 ILE Chi-restraints excluded: chain A residue 461 LEU Chi-restraints excluded: chain A residue 565 PHE Chi-restraints excluded: chain A residue 581 THR Chi-restraints excluded: chain A residue 608 VAL Chi-restraints excluded: chain A residue 664 ILE Chi-restraints excluded: chain A residue 719 THR Chi-restraints excluded: chain A residue 723 THR Chi-restraints excluded: chain A residue 725 GLU Chi-restraints excluded: chain A residue 819 GLU Chi-restraints excluded: chain A residue 900 MET Chi-restraints excluded: chain A residue 976 VAL Chi-restraints excluded: chain A residue 1040 VAL Chi-restraints excluded: chain A residue 1065 VAL Chi-restraints excluded: chain A residue 1096 VAL Chi-restraints excluded: chain A residue 1114 ILE Chi-restraints excluded: chain A residue 1120 THR Chi-restraints excluded: chain A residue 1121 PHE Chi-restraints excluded: chain A residue 1128 VAL Chi-restraints excluded: chain B residue 42 VAL Chi-restraints excluded: chain B residue 127 VAL Chi-restraints excluded: chain B residue 267 VAL Chi-restraints excluded: chain B residue 386 LYS Chi-restraints excluded: chain B residue 458 LYS Chi-restraints excluded: chain B residue 493 GLN Chi-restraints excluded: chain B residue 645 THR Chi-restraints excluded: chain B residue 722 VAL Chi-restraints excluded: chain B residue 742 ILE Chi-restraints excluded: chain B residue 859 THR Chi-restraints excluded: chain B residue 934 ILE Chi-restraints excluded: chain B residue 1001 LEU Chi-restraints excluded: chain B residue 1040 VAL Chi-restraints excluded: chain B residue 1065 VAL Chi-restraints excluded: chain B residue 1094 VAL Chi-restraints excluded: chain B residue 1121 PHE Chi-restraints excluded: chain B residue 1129 VAL Chi-restraints excluded: chain B residue 1130 ILE Chi-restraints excluded: chain C residue 212 LEU Chi-restraints excluded: chain C residue 238 PHE Chi-restraints excluded: chain C residue 265 TYR Chi-restraints excluded: chain C residue 277 LEU Chi-restraints excluded: chain C residue 289 VAL Chi-restraints excluded: chain C residue 315 THR Chi-restraints excluded: chain C residue 392 PHE Chi-restraints excluded: chain C residue 424 LYS Chi-restraints excluded: chain C residue 433 VAL Chi-restraints excluded: chain C residue 696 THR Chi-restraints excluded: chain C residue 724 THR Chi-restraints excluded: chain C residue 778 THR Chi-restraints excluded: chain C residue 859 THR Chi-restraints excluded: chain C residue 1031 GLU Chi-restraints excluded: chain C residue 1040 VAL Chi-restraints excluded: chain C residue 1096 VAL Chi-restraints excluded: chain C residue 1134 ASN Chi-restraints excluded: chain H residue 37 VAL Chi-restraints excluded: chain H residue 78 PHE Chi-restraints excluded: chain M residue 34 MET Chi-restraints excluded: chain M residue 52 THR Chi-restraints excluded: chain M residue 104 THR Chi-restraints excluded: chain O residue 28 THR Chi-restraints excluded: chain O residue 30 SER Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 393 random chunks: chunk 316 optimal weight: 0.5980 chunk 215 optimal weight: 7.9990 chunk 5 optimal weight: 2.9990 chunk 282 optimal weight: 4.9990 chunk 156 optimal weight: 2.9990 chunk 324 optimal weight: 0.4980 chunk 262 optimal weight: 7.9990 chunk 0 optimal weight: 9.9990 chunk 193 optimal weight: 0.9990 chunk 340 optimal weight: 7.9990 chunk 95 optimal weight: 0.9990 overall best weight: 1.2186 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 125 ASN A 655 HIS A1010 GLN B 703 ASN B1002 GLN ** C 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 439 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 580 GLN C 856 ASN ** C 965 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 35 ASN H 55 HIS ** P 54BHIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 9 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6620 moved from start: 0.3367 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.085 32395 Z= 0.273 Angle : 0.736 13.861 44093 Z= 0.364 Chirality : 0.052 0.643 5110 Planarity : 0.005 0.061 5636 Dihedral : 9.040 114.289 5514 Min Nonbonded Distance : 2.398 Molprobity Statistics. All-atom Clashscore : 10.86 Ramachandran Plot: Outliers : 0.28 % Allowed : 6.23 % Favored : 93.49 % Rotamer: Outliers : 4.01 % Allowed : 16.59 % Favored : 79.40 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 1.03 % Twisted General : 0.13 % 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: -1.49 (0.13), residues: 3915 helix: 0.59 (0.20), residues: 700 sheet: -0.53 (0.18), residues: 776 loop : -1.71 (0.12), residues: 2439 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.049 0.002 TRP C 64 HIS 0.006 0.001 HIS A1048 PHE 0.016 0.002 PHE C 106 TYR 0.021 0.002 TYR A1067 ARG 0.011 0.001 ARG C 995 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7830 Ramachandran restraints generated. 3915 Oldfield, 0 Emsley, 3915 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7830 Ramachandran restraints generated. 3915 Oldfield, 0 Emsley, 3915 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 409 residues out of total 3432 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 137 poor density : 272 time to evaluate : 3.485 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 347 PHE cc_start: 0.7148 (OUTLIER) cc_final: 0.5727 (t80) REVERT: A 373 SER cc_start: 0.7759 (p) cc_final: 0.7521 (p) REVERT: A 725 GLU cc_start: 0.7438 (OUTLIER) cc_final: 0.7075 (tt0) REVERT: A 819 GLU cc_start: 0.8491 (OUTLIER) cc_final: 0.7950 (mt-10) REVERT: B 458 LYS cc_start: 0.7905 (OUTLIER) cc_final: 0.7598 (mttp) REVERT: B 493 GLN cc_start: 0.6715 (OUTLIER) cc_final: 0.6461 (mm-40) REVERT: B 606 ASN cc_start: 0.6619 (t0) cc_final: 0.6320 (m-40) REVERT: B 722 VAL cc_start: 0.8433 (OUTLIER) cc_final: 0.8222 (t) REVERT: B 742 ILE cc_start: 0.8430 (OUTLIER) cc_final: 0.8040 (mm) REVERT: C 18 LEU cc_start: 0.2856 (OUTLIER) cc_final: 0.2434 (pp) REVERT: C 351 TYR cc_start: 0.6333 (p90) cc_final: 0.6083 (p90) REVERT: C 392 PHE cc_start: 0.6759 (OUTLIER) cc_final: 0.5955 (m-80) REVERT: C 577 ARG cc_start: 0.4384 (OUTLIER) cc_final: 0.3921 (tpp-160) REVERT: C 1031 GLU cc_start: 0.8018 (OUTLIER) cc_final: 0.7531 (pt0) REVERT: M 82 MET cc_start: 0.1123 (tpt) cc_final: -0.0041 (tpt) outliers start: 137 outliers final: 63 residues processed: 375 average time/residue: 0.9369 time to fit residues: 448.6252 Evaluate side-chains 322 residues out of total 3432 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 74 poor density : 248 time to evaluate : 3.037 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 18 LEU Chi-restraints excluded: chain A residue 143 VAL Chi-restraints excluded: chain A residue 226 LEU Chi-restraints excluded: chain A residue 277 LEU Chi-restraints excluded: chain A residue 347 PHE Chi-restraints excluded: chain A residue 391 CYS Chi-restraints excluded: chain A residue 392 PHE Chi-restraints excluded: chain A residue 433 VAL Chi-restraints excluded: chain A residue 461 LEU Chi-restraints excluded: chain A residue 581 THR Chi-restraints excluded: chain A residue 608 VAL Chi-restraints excluded: chain A residue 661 GLU Chi-restraints excluded: chain A residue 664 ILE Chi-restraints excluded: chain A residue 719 THR Chi-restraints excluded: chain A residue 725 GLU Chi-restraints excluded: chain A residue 819 GLU Chi-restraints excluded: chain A residue 900 MET Chi-restraints excluded: chain A residue 976 VAL Chi-restraints excluded: chain A residue 1040 VAL Chi-restraints excluded: chain A residue 1049 LEU Chi-restraints excluded: chain A residue 1065 VAL Chi-restraints excluded: chain A residue 1096 VAL Chi-restraints excluded: chain A residue 1114 ILE Chi-restraints excluded: chain A residue 1120 THR Chi-restraints excluded: chain A residue 1121 PHE Chi-restraints excluded: chain A residue 1128 VAL Chi-restraints excluded: chain B residue 42 VAL Chi-restraints excluded: chain B residue 47 VAL Chi-restraints excluded: chain B residue 127 VAL Chi-restraints excluded: chain B residue 267 VAL Chi-restraints excluded: chain B residue 441 LEU Chi-restraints excluded: chain B residue 458 LYS Chi-restraints excluded: chain B residue 493 GLN Chi-restraints excluded: chain B residue 645 THR Chi-restraints excluded: chain B residue 722 VAL Chi-restraints excluded: chain B residue 742 ILE Chi-restraints excluded: chain B residue 859 THR Chi-restraints excluded: chain B residue 1001 LEU Chi-restraints excluded: chain B residue 1040 VAL Chi-restraints excluded: chain B residue 1065 VAL Chi-restraints excluded: chain B residue 1094 VAL Chi-restraints excluded: chain B residue 1121 PHE Chi-restraints excluded: chain B residue 1130 ILE Chi-restraints excluded: chain C residue 18 LEU Chi-restraints excluded: chain C residue 189 LEU Chi-restraints excluded: chain C residue 212 LEU Chi-restraints excluded: chain C residue 238 PHE Chi-restraints excluded: chain C residue 277 LEU Chi-restraints excluded: chain C residue 289 VAL Chi-restraints excluded: chain C residue 315 THR Chi-restraints excluded: chain C residue 392 PHE Chi-restraints excluded: chain C residue 395 VAL Chi-restraints excluded: chain C residue 410 ILE Chi-restraints excluded: chain C residue 424 LYS Chi-restraints excluded: chain C residue 433 VAL Chi-restraints excluded: chain C residue 577 ARG Chi-restraints excluded: chain C residue 595 VAL Chi-restraints excluded: chain C residue 649 CYS Chi-restraints excluded: chain C residue 724 THR Chi-restraints excluded: chain C residue 729 VAL Chi-restraints excluded: chain C residue 760 CYS Chi-restraints excluded: chain C residue 778 THR Chi-restraints excluded: chain C residue 780 GLU Chi-restraints excluded: chain C residue 859 THR Chi-restraints excluded: chain C residue 916 LEU Chi-restraints excluded: chain C residue 1031 GLU Chi-restraints excluded: chain C residue 1040 VAL Chi-restraints excluded: chain C residue 1134 ASN Chi-restraints excluded: chain H residue 37 VAL Chi-restraints excluded: chain H residue 78 PHE Chi-restraints excluded: chain M residue 52 THR Chi-restraints excluded: chain M residue 104 THR Chi-restraints excluded: chain O residue 28 THR Chi-restraints excluded: chain O residue 30 SER Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 393 random chunks: chunk 127 optimal weight: 0.9980 chunk 342 optimal weight: 40.0000 chunk 75 optimal weight: 0.0980 chunk 223 optimal weight: 2.9990 chunk 93 optimal weight: 1.9990 chunk 380 optimal weight: 10.0000 chunk 315 optimal weight: 0.9980 chunk 176 optimal weight: 0.6980 chunk 31 optimal weight: 10.0000 chunk 125 optimal weight: 6.9990 chunk 199 optimal weight: 3.9990 overall best weight: 0.9582 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 655 HIS ** A 804 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A1010 GLN B 703 ASN B1002 GLN ** C 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 439 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 856 ASN ** C 965 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C1005 GLN H 35 ASN H 55 HIS ** P 54BHIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 8 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6613 moved from start: 0.3624 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.076 32395 Z= 0.242 Angle : 0.708 12.819 44093 Z= 0.350 Chirality : 0.051 0.616 5110 Planarity : 0.005 0.062 5636 Dihedral : 8.812 116.215 5514 Min Nonbonded Distance : 2.371 Molprobity Statistics. All-atom Clashscore : 10.56 Ramachandran Plot: Outliers : 0.26 % Allowed : 6.10 % Favored : 93.64 % Rotamer: Outliers : 3.80 % Allowed : 17.71 % Favored : 78.49 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 1.03 % Twisted General : 0.08 % 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: -1.38 (0.13), residues: 3915 helix: 0.68 (0.20), residues: 700 sheet: -0.43 (0.19), residues: 747 loop : -1.63 (0.12), residues: 2468 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.043 0.001 TRP C 64 HIS 0.005 0.001 HIS A1048 PHE 0.023 0.001 PHE M 78 TYR 0.021 0.002 TYR A1067 ARG 0.008 0.000 ARG C 567 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7830 Ramachandran restraints generated. 3915 Oldfield, 0 Emsley, 3915 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7830 Ramachandran restraints generated. 3915 Oldfield, 0 Emsley, 3915 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 411 residues out of total 3432 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 130 poor density : 281 time to evaluate : 3.240 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: A 347 PHE cc_start: 0.7046 (OUTLIER) cc_final: 0.5728 (t80) REVERT: A 373 SER cc_start: 0.7746 (p) cc_final: 0.7534 (p) REVERT: A 819 GLU cc_start: 0.8457 (OUTLIER) cc_final: 0.7812 (mt-10) REVERT: B 493 GLN cc_start: 0.6692 (OUTLIER) cc_final: 0.6449 (mm-40) REVERT: B 606 ASN cc_start: 0.6638 (m-40) cc_final: 0.6350 (m-40) REVERT: B 742 ILE cc_start: 0.8686 (OUTLIER) cc_final: 0.8332 (mm) REVERT: C 18 LEU cc_start: 0.2865 (OUTLIER) cc_final: 0.2450 (pp) REVERT: C 50 SER cc_start: 0.6855 (OUTLIER) cc_final: 0.6362 (m) REVERT: C 314 GLN cc_start: 0.6951 (OUTLIER) cc_final: 0.6521 (mm110) REVERT: C 778 THR cc_start: 0.9098 (OUTLIER) cc_final: 0.8821 (m) REVERT: C 923 ILE cc_start: 0.8356 (mm) cc_final: 0.7950 (mm) REVERT: C 1031 GLU cc_start: 0.8040 (OUTLIER) cc_final: 0.7243 (pt0) REVERT: L 48 MET cc_start: 0.4842 (OUTLIER) cc_final: 0.4100 (tpp) REVERT: M 82 MET cc_start: 0.0998 (tpt) cc_final: -0.0161 (tpt) outliers start: 130 outliers final: 74 residues processed: 380 average time/residue: 0.9712 time to fit residues: 470.3992 Evaluate side-chains 331 residues out of total 3432 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 84 poor density : 247 time to evaluate : 3.092 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 18 LEU Chi-restraints excluded: chain A residue 143 VAL Chi-restraints excluded: chain A residue 277 LEU Chi-restraints excluded: chain A residue 282 ASN Chi-restraints excluded: chain A residue 312 ILE Chi-restraints excluded: chain A residue 347 PHE Chi-restraints excluded: chain A residue 391 CYS Chi-restraints excluded: chain A residue 392 PHE Chi-restraints excluded: chain A residue 433 VAL Chi-restraints excluded: chain A residue 434 ILE Chi-restraints excluded: chain A residue 461 LEU Chi-restraints excluded: chain A residue 581 THR Chi-restraints excluded: chain A residue 608 VAL Chi-restraints excluded: chain A residue 661 GLU Chi-restraints excluded: chain A residue 664 ILE Chi-restraints excluded: chain A residue 719 THR Chi-restraints excluded: chain A residue 819 GLU Chi-restraints excluded: chain A residue 859 THR Chi-restraints excluded: chain A residue 900 MET Chi-restraints excluded: chain A residue 976 VAL Chi-restraints excluded: chain A residue 1040 VAL Chi-restraints excluded: chain A residue 1049 LEU Chi-restraints excluded: chain A residue 1065 VAL Chi-restraints excluded: chain A residue 1120 THR Chi-restraints excluded: chain A residue 1121 PHE Chi-restraints excluded: chain A residue 1128 VAL Chi-restraints excluded: chain B residue 42 VAL Chi-restraints excluded: chain B residue 47 VAL Chi-restraints excluded: chain B residue 127 VAL Chi-restraints excluded: chain B residue 267 VAL Chi-restraints excluded: chain B residue 282 ASN Chi-restraints excluded: chain B residue 308 VAL Chi-restraints excluded: chain B residue 441 LEU Chi-restraints excluded: chain B residue 493 GLN Chi-restraints excluded: chain B residue 645 THR Chi-restraints excluded: chain B residue 723 THR Chi-restraints excluded: chain B residue 742 ILE Chi-restraints excluded: chain B residue 859 THR Chi-restraints excluded: chain B residue 994 ASP Chi-restraints excluded: chain B residue 1001 LEU Chi-restraints excluded: chain B residue 1040 VAL Chi-restraints excluded: chain B residue 1065 VAL Chi-restraints excluded: chain B residue 1094 VAL Chi-restraints excluded: chain B residue 1121 PHE Chi-restraints excluded: chain B residue 1129 VAL Chi-restraints excluded: chain B residue 1130 ILE Chi-restraints excluded: chain C residue 18 LEU Chi-restraints excluded: chain C residue 50 SER Chi-restraints excluded: chain C residue 189 LEU Chi-restraints excluded: chain C residue 238 PHE Chi-restraints excluded: chain C residue 276 LEU Chi-restraints excluded: chain C residue 277 LEU Chi-restraints excluded: chain C residue 289 VAL Chi-restraints excluded: chain C residue 314 GLN Chi-restraints excluded: chain C residue 338 PHE Chi-restraints excluded: chain C residue 395 VAL Chi-restraints excluded: chain C residue 407 VAL Chi-restraints excluded: chain C residue 410 ILE Chi-restraints excluded: chain C residue 424 LYS Chi-restraints excluded: chain C residue 430 THR Chi-restraints excluded: chain C residue 433 VAL Chi-restraints excluded: chain C residue 549 THR Chi-restraints excluded: chain C residue 598 ILE Chi-restraints excluded: chain C residue 608 VAL Chi-restraints excluded: chain C residue 615 VAL Chi-restraints excluded: chain C residue 646 ARG Chi-restraints excluded: chain C residue 649 CYS Chi-restraints excluded: chain C residue 724 THR Chi-restraints excluded: chain C residue 760 CYS Chi-restraints excluded: chain C residue 778 THR Chi-restraints excluded: chain C residue 859 THR Chi-restraints excluded: chain C residue 916 LEU Chi-restraints excluded: chain C residue 1031 GLU Chi-restraints excluded: chain C residue 1040 VAL Chi-restraints excluded: chain C residue 1096 VAL Chi-restraints excluded: chain C residue 1120 THR Chi-restraints excluded: chain C residue 1134 ASN Chi-restraints excluded: chain H residue 78 PHE Chi-restraints excluded: chain L residue 48 MET Chi-restraints excluded: chain M residue 52 THR Chi-restraints excluded: chain M residue 104 THR Chi-restraints excluded: chain O residue 28 THR Chi-restraints excluded: chain O residue 30 SER Chi-restraints excluded: chain O residue 63 VAL Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 393 random chunks: chunk 366 optimal weight: 20.0000 chunk 42 optimal weight: 6.9990 chunk 216 optimal weight: 30.0000 chunk 277 optimal weight: 7.9990 chunk 215 optimal weight: 4.9990 chunk 320 optimal weight: 0.9980 chunk 212 optimal weight: 1.9990 chunk 378 optimal weight: 9.9990 chunk 237 optimal weight: 4.9990 chunk 230 optimal weight: 8.9990 chunk 174 optimal weight: 5.9990 overall best weight: 3.7988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 125 ASN A 314 GLN A 774 GLN ** A 804 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A1010 GLN B 69 HIS B 146 HIS B 196 ASN B 703 ASN B 914 ASN B1002 GLN B1071 GLN C 99 ASN ** C 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 439 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 762 GLN C 856 ASN ** C 965 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 35 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 55 HIS H 81 GLN ** P 54BHIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 16 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6797 moved from start: 0.4356 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.009 0.140 32395 Z= 0.598 Angle : 0.921 15.127 44093 Z= 0.459 Chirality : 0.060 0.634 5110 Planarity : 0.006 0.062 5636 Dihedral : 9.281 108.688 5514 Min Nonbonded Distance : 2.358 Molprobity Statistics. All-atom Clashscore : 13.56 Ramachandran Plot: Outliers : 0.26 % Allowed : 7.46 % Favored : 92.29 % Rotamer: Outliers : 4.59 % Allowed : 18.12 % Favored : 77.29 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 1.03 % Twisted General : 0.16 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.76 (0.13), residues: 3915 helix: 0.07 (0.19), residues: 692 sheet: -0.74 (0.18), residues: 793 loop : -1.76 (0.12), residues: 2430 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.033 0.002 TRP C 64 HIS 0.012 0.002 HIS A1048 PHE 0.031 0.003 PHE B 543 TYR 0.028 0.003 TYR C 266 ARG 0.011 0.001 ARG C 34 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7830 Ramachandran restraints generated. 3915 Oldfield, 0 Emsley, 3915 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7830 Ramachandran restraints generated. 3915 Oldfield, 0 Emsley, 3915 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 442 residues out of total 3432 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 157 poor density : 285 time to evaluate : 3.385 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: A 44 ARG cc_start: 0.8280 (OUTLIER) cc_final: 0.7571 (mtp85) REVERT: A 347 PHE cc_start: 0.7626 (OUTLIER) cc_final: 0.6060 (t80) REVERT: A 725 GLU cc_start: 0.7683 (OUTLIER) cc_final: 0.7426 (tt0) REVERT: A 774 GLN cc_start: 0.8522 (OUTLIER) cc_final: 0.8261 (mp10) REVERT: A 819 GLU cc_start: 0.8538 (OUTLIER) cc_final: 0.8072 (mt-10) REVERT: B 347 PHE cc_start: 0.8328 (OUTLIER) cc_final: 0.6719 (t80) REVERT: B 493 GLN cc_start: 0.6688 (OUTLIER) cc_final: 0.6322 (mm-40) REVERT: B 515 PHE cc_start: 0.8583 (OUTLIER) cc_final: 0.7773 (m-80) REVERT: B 516 GLU cc_start: 0.7352 (OUTLIER) cc_final: 0.7090 (mt-10) REVERT: B 606 ASN cc_start: 0.6878 (m-40) cc_final: 0.6667 (m-40) REVERT: B 786 LYS cc_start: 0.7083 (OUTLIER) cc_final: 0.6820 (mppt) REVERT: B 902 MET cc_start: 0.8112 (tpp) cc_final: 0.7911 (mmt) REVERT: C 378 LYS cc_start: 0.7459 (pttt) cc_final: 0.7137 (pttm) REVERT: C 392 PHE cc_start: 0.6857 (OUTLIER) cc_final: 0.6216 (m-80) REVERT: C 455 LEU cc_start: 0.7782 (OUTLIER) cc_final: 0.7419 (mp) REVERT: C 646 ARG cc_start: 0.7463 (OUTLIER) cc_final: 0.7261 (mmt180) REVERT: C 697 MET cc_start: 0.6435 (mtt) cc_final: 0.6223 (mtt) REVERT: C 1000 ARG cc_start: 0.8914 (OUTLIER) cc_final: 0.8261 (mmt90) REVERT: C 1031 GLU cc_start: 0.8357 (OUTLIER) cc_final: 0.7518 (pt0) REVERT: O 30 SER cc_start: 0.3986 (OUTLIER) cc_final: 0.3346 (t) REVERT: O 50 TYR cc_start: 0.3274 (OUTLIER) cc_final: 0.2351 (m-10) outliers start: 157 outliers final: 74 residues processed: 405 average time/residue: 1.0377 time to fit residues: 538.5920 Evaluate side-chains 341 residues out of total 3432 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 91 poor density : 250 time to evaluate : 3.011 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 44 ARG Chi-restraints excluded: chain A residue 143 VAL Chi-restraints excluded: chain A residue 312 ILE Chi-restraints excluded: chain A residue 347 PHE Chi-restraints excluded: chain A residue 391 CYS Chi-restraints excluded: chain A residue 433 VAL Chi-restraints excluded: chain A residue 461 LEU Chi-restraints excluded: chain A residue 565 PHE Chi-restraints excluded: chain A residue 581 THR Chi-restraints excluded: chain A residue 608 VAL Chi-restraints excluded: chain A residue 661 GLU Chi-restraints excluded: chain A residue 664 ILE Chi-restraints excluded: chain A residue 719 THR Chi-restraints excluded: chain A residue 725 GLU Chi-restraints excluded: chain A residue 729 VAL Chi-restraints excluded: chain A residue 774 GLN Chi-restraints excluded: chain A residue 819 GLU Chi-restraints excluded: chain A residue 900 MET Chi-restraints excluded: chain A residue 976 VAL Chi-restraints excluded: chain A residue 1012 LEU Chi-restraints excluded: chain A residue 1040 VAL Chi-restraints excluded: chain A residue 1065 VAL Chi-restraints excluded: chain A residue 1092 GLU Chi-restraints excluded: chain A residue 1096 VAL Chi-restraints excluded: chain A residue 1114 ILE Chi-restraints excluded: chain A residue 1120 THR Chi-restraints excluded: chain A residue 1128 VAL Chi-restraints excluded: chain B residue 42 VAL Chi-restraints excluded: chain B residue 47 VAL Chi-restraints excluded: chain B residue 48 LEU Chi-restraints excluded: chain B residue 127 VAL Chi-restraints excluded: chain B residue 267 VAL Chi-restraints excluded: chain B residue 282 ASN Chi-restraints excluded: chain B residue 320 VAL Chi-restraints excluded: chain B residue 347 PHE Chi-restraints excluded: chain B residue 376 THR Chi-restraints excluded: chain B residue 386 LYS Chi-restraints excluded: chain B residue 441 LEU Chi-restraints excluded: chain B residue 493 GLN Chi-restraints excluded: chain B residue 515 PHE Chi-restraints excluded: chain B residue 516 GLU Chi-restraints excluded: chain B residue 645 THR Chi-restraints excluded: chain B residue 670 ILE Chi-restraints excluded: chain B residue 729 VAL Chi-restraints excluded: chain B residue 786 LYS Chi-restraints excluded: chain B residue 859 THR Chi-restraints excluded: chain B residue 994 ASP Chi-restraints excluded: chain B residue 1001 LEU Chi-restraints excluded: chain B residue 1040 VAL Chi-restraints excluded: chain B residue 1065 VAL Chi-restraints excluded: chain B residue 1094 VAL Chi-restraints excluded: chain B residue 1129 VAL Chi-restraints excluded: chain B residue 1130 ILE Chi-restraints excluded: chain C residue 50 SER Chi-restraints excluded: chain C residue 189 LEU Chi-restraints excluded: chain C residue 238 PHE Chi-restraints excluded: chain C residue 277 LEU Chi-restraints excluded: chain C residue 289 VAL Chi-restraints excluded: chain C residue 306 PHE Chi-restraints excluded: chain C residue 315 THR Chi-restraints excluded: chain C residue 392 PHE Chi-restraints excluded: chain C residue 395 VAL Chi-restraints excluded: chain C residue 407 VAL Chi-restraints excluded: chain C residue 424 LYS Chi-restraints excluded: chain C residue 430 THR Chi-restraints excluded: chain C residue 433 VAL Chi-restraints excluded: chain C residue 455 LEU Chi-restraints excluded: chain C residue 468 ILE Chi-restraints excluded: chain C residue 489 TYR Chi-restraints excluded: chain C residue 549 THR Chi-restraints excluded: chain C residue 598 ILE Chi-restraints excluded: chain C residue 608 VAL Chi-restraints excluded: chain C residue 615 VAL Chi-restraints excluded: chain C residue 646 ARG Chi-restraints excluded: chain C residue 649 CYS Chi-restraints excluded: chain C residue 724 THR Chi-restraints excluded: chain C residue 729 VAL Chi-restraints excluded: chain C residue 778 THR Chi-restraints excluded: chain C residue 780 GLU Chi-restraints excluded: chain C residue 916 LEU Chi-restraints excluded: chain C residue 1000 ARG Chi-restraints excluded: chain C residue 1031 GLU Chi-restraints excluded: chain C residue 1040 VAL Chi-restraints excluded: chain C residue 1096 VAL Chi-restraints excluded: chain C residue 1134 ASN Chi-restraints excluded: chain H residue 78 PHE Chi-restraints excluded: chain M residue 52 THR Chi-restraints excluded: chain M residue 102 THR Chi-restraints excluded: chain O residue 28 THR Chi-restraints excluded: chain O residue 30 SER Chi-restraints excluded: chain O residue 50 TYR Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 393 random chunks: chunk 234 optimal weight: 0.9990 chunk 151 optimal weight: 0.8980 chunk 226 optimal weight: 5.9990 chunk 114 optimal weight: 5.9990 chunk 74 optimal weight: 0.9990 chunk 73 optimal weight: 0.6980 chunk 240 optimal weight: 4.9990 chunk 258 optimal weight: 8.9990 chunk 187 optimal weight: 0.8980 chunk 35 optimal weight: 5.9990 chunk 297 optimal weight: 0.6980 overall best weight: 0.8382 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 394 ASN A 655 HIS A1010 GLN B 703 ASN B1002 GLN ** C 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 439 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 856 ASN ** C 965 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C1036 GLN H 35 ASN H 55 HIS ** P 54BHIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 9 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6704 moved from start: 0.4369 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.102 32395 Z= 0.259 Angle : 0.846 53.914 44093 Z= 0.436 Chirality : 0.053 0.612 5110 Planarity : 0.005 0.062 5636 Dihedral : 9.057 107.860 5514 Min Nonbonded Distance : 2.343 Molprobity Statistics. All-atom Clashscore : 11.54 Ramachandran Plot: Outliers : 0.26 % Allowed : 6.28 % Favored : 93.46 % Rotamer: Outliers : 3.48 % Allowed : 19.90 % Favored : 76.62 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 1.03 % Twisted General : 0.19 % 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: -1.61 (0.13), residues: 3915 helix: 0.36 (0.19), residues: 705 sheet: -0.63 (0.19), residues: 746 loop : -1.72 (0.12), residues: 2464 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.064 0.002 TRP B 258 HIS 0.006 0.001 HIS A1048 PHE 0.021 0.002 PHE A1121 TYR 0.031 0.002 TYR C 351 ARG 0.008 0.001 ARG C 34 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7830 Ramachandran restraints generated. 3915 Oldfield, 0 Emsley, 3915 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7830 Ramachandran restraints generated. 3915 Oldfield, 0 Emsley, 3915 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 389 residues out of total 3432 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 119 poor density : 270 time to evaluate : 3.273 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: A 44 ARG cc_start: 0.8064 (OUTLIER) cc_final: 0.7406 (mtp85) REVERT: A 347 PHE cc_start: 0.7311 (OUTLIER) cc_final: 0.5985 (t80) REVERT: A 725 GLU cc_start: 0.7494 (OUTLIER) cc_final: 0.7249 (tt0) REVERT: A 819 GLU cc_start: 0.8470 (OUTLIER) cc_final: 0.7949 (mt-10) REVERT: A 869 MET cc_start: 0.7944 (mtp) cc_final: 0.7530 (mtp) REVERT: B 493 GLN cc_start: 0.6665 (OUTLIER) cc_final: 0.6324 (mm-40) REVERT: B 515 PHE cc_start: 0.8460 (OUTLIER) cc_final: 0.7626 (m-80) REVERT: B 606 ASN cc_start: 0.6782 (m-40) cc_final: 0.6578 (m-40) REVERT: B 661 GLU cc_start: 0.6826 (OUTLIER) cc_final: 0.6363 (pm20) REVERT: B 739 THR cc_start: 0.7152 (m) cc_final: 0.6947 (p) REVERT: B 902 MET cc_start: 0.8024 (tpp) cc_final: 0.7755 (mmm) REVERT: C 392 PHE cc_start: 0.6779 (OUTLIER) cc_final: 0.6237 (m-80) REVERT: C 455 LEU cc_start: 0.7621 (OUTLIER) cc_final: 0.7304 (mp) REVERT: C 646 ARG cc_start: 0.7433 (OUTLIER) cc_final: 0.7225 (mmt180) REVERT: C 778 THR cc_start: 0.9184 (t) cc_final: 0.8868 (m) REVERT: C 923 ILE cc_start: 0.8401 (mm) cc_final: 0.8013 (mm) REVERT: C 1031 GLU cc_start: 0.8184 (OUTLIER) cc_final: 0.7487 (pt0) REVERT: L 48 MET cc_start: 0.4949 (OUTLIER) cc_final: 0.4147 (tpp) REVERT: O 30 SER cc_start: 0.4065 (OUTLIER) cc_final: 0.3408 (t) outliers start: 119 outliers final: 70 residues processed: 362 average time/residue: 0.9526 time to fit residues: 437.8809 Evaluate side-chains 338 residues out of total 3432 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 83 poor density : 255 time to evaluate : 3.082 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 44 ARG Chi-restraints excluded: chain A residue 143 VAL Chi-restraints excluded: chain A residue 226 LEU Chi-restraints excluded: chain A residue 282 ASN Chi-restraints excluded: chain A residue 347 PHE Chi-restraints excluded: chain A residue 391 CYS Chi-restraints excluded: chain A residue 392 PHE Chi-restraints excluded: chain A residue 433 VAL Chi-restraints excluded: chain A residue 461 LEU Chi-restraints excluded: chain A residue 581 THR Chi-restraints excluded: chain A residue 608 VAL Chi-restraints excluded: chain A residue 661 GLU Chi-restraints excluded: chain A residue 664 ILE Chi-restraints excluded: chain A residue 719 THR Chi-restraints excluded: chain A residue 725 GLU Chi-restraints excluded: chain A residue 729 VAL Chi-restraints excluded: chain A residue 819 GLU Chi-restraints excluded: chain A residue 900 MET Chi-restraints excluded: chain A residue 976 VAL Chi-restraints excluded: chain A residue 1040 VAL Chi-restraints excluded: chain A residue 1065 VAL Chi-restraints excluded: chain A residue 1096 VAL Chi-restraints excluded: chain A residue 1114 ILE Chi-restraints excluded: chain A residue 1120 THR Chi-restraints excluded: chain B residue 42 VAL Chi-restraints excluded: chain B residue 127 VAL Chi-restraints excluded: chain B residue 267 VAL Chi-restraints excluded: chain B residue 282 ASN Chi-restraints excluded: chain B residue 308 VAL Chi-restraints excluded: chain B residue 320 VAL Chi-restraints excluded: chain B residue 441 LEU Chi-restraints excluded: chain B residue 493 GLN Chi-restraints excluded: chain B residue 515 PHE Chi-restraints excluded: chain B residue 551 VAL Chi-restraints excluded: chain B residue 645 THR Chi-restraints excluded: chain B residue 661 GLU Chi-restraints excluded: chain B residue 670 ILE Chi-restraints excluded: chain B residue 729 VAL Chi-restraints excluded: chain B residue 752 LEU Chi-restraints excluded: chain B residue 859 THR Chi-restraints excluded: chain B residue 934 ILE Chi-restraints excluded: chain B residue 1001 LEU Chi-restraints excluded: chain B residue 1040 VAL Chi-restraints excluded: chain B residue 1065 VAL Chi-restraints excluded: chain B residue 1094 VAL Chi-restraints excluded: chain B residue 1129 VAL Chi-restraints excluded: chain B residue 1130 ILE Chi-restraints excluded: chain C residue 189 LEU Chi-restraints excluded: chain C residue 238 PHE Chi-restraints excluded: chain C residue 276 LEU Chi-restraints excluded: chain C residue 277 LEU Chi-restraints excluded: chain C residue 289 VAL Chi-restraints excluded: chain C residue 299 THR Chi-restraints excluded: chain C residue 338 PHE Chi-restraints excluded: chain C residue 392 PHE Chi-restraints excluded: chain C residue 410 ILE Chi-restraints excluded: chain C residue 424 LYS Chi-restraints excluded: chain C residue 430 THR Chi-restraints excluded: chain C residue 433 VAL Chi-restraints excluded: chain C residue 455 LEU Chi-restraints excluded: chain C residue 468 ILE Chi-restraints excluded: chain C residue 549 THR Chi-restraints excluded: chain C residue 595 VAL Chi-restraints excluded: chain C residue 598 ILE Chi-restraints excluded: chain C residue 608 VAL Chi-restraints excluded: chain C residue 615 VAL Chi-restraints excluded: chain C residue 646 ARG Chi-restraints excluded: chain C residue 649 CYS Chi-restraints excluded: chain C residue 710 ASN Chi-restraints excluded: chain C residue 724 THR Chi-restraints excluded: chain C residue 729 VAL Chi-restraints excluded: chain C residue 760 CYS Chi-restraints excluded: chain C residue 780 GLU Chi-restraints excluded: chain C residue 916 LEU Chi-restraints excluded: chain C residue 1031 GLU Chi-restraints excluded: chain C residue 1040 VAL Chi-restraints excluded: chain C residue 1096 VAL Chi-restraints excluded: chain C residue 1134 ASN Chi-restraints excluded: chain H residue 78 PHE Chi-restraints excluded: chain L residue 48 MET Chi-restraints excluded: chain M residue 52 THR Chi-restraints excluded: chain M residue 98 HIS Chi-restraints excluded: chain O residue 30 SER Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 393 random chunks: chunk 344 optimal weight: 30.0000 chunk 362 optimal weight: 9.9990 chunk 331 optimal weight: 9.9990 chunk 352 optimal weight: 0.9980 chunk 212 optimal weight: 1.9990 chunk 153 optimal weight: 20.0000 chunk 277 optimal weight: 7.9990 chunk 108 optimal weight: 20.0000 chunk 318 optimal weight: 0.9990 chunk 333 optimal weight: 9.9990 chunk 351 optimal weight: 4.9990 overall best weight: 3.3988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 125 ASN A1010 GLN B 703 ASN B1002 GLN ** C 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 439 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 856 ASN ** C 965 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 35 ASN H 55 HIS ** M 98 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 54BHIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 7 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6795 moved from start: 0.4578 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.008 0.119 32395 Z= 0.537 Angle : 0.937 53.537 44093 Z= 0.481 Chirality : 0.058 0.619 5110 Planarity : 0.006 0.062 5636 Dihedral : 9.194 107.055 5514 Min Nonbonded Distance : 2.389 Molprobity Statistics. All-atom Clashscore : 12.92 Ramachandran Plot: Outliers : 0.26 % Allowed : 7.56 % Favored : 92.18 % Rotamer: Outliers : 3.86 % Allowed : 19.67 % Favored : 76.47 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 1.03 % Twisted General : 0.16 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.78 (0.13), residues: 3915 helix: 0.21 (0.19), residues: 696 sheet: -0.83 (0.18), residues: 798 loop : -1.80 (0.12), residues: 2421 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.054 0.003 TRP C 64 HIS 0.008 0.002 HIS A1048 PHE 0.031 0.003 PHE A1121 TYR 0.028 0.003 TYR C 351 ARG 0.010 0.001 ARG C 319 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7830 Ramachandran restraints generated. 3915 Oldfield, 0 Emsley, 3915 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7830 Ramachandran restraints generated. 3915 Oldfield, 0 Emsley, 3915 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 392 residues out of total 3432 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 132 poor density : 260 time to evaluate : 4.970 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: A 44 ARG cc_start: 0.8267 (OUTLIER) cc_final: 0.7556 (mtp85) REVERT: A 347 PHE cc_start: 0.7446 (OUTLIER) cc_final: 0.6010 (t80) REVERT: A 725 GLU cc_start: 0.7607 (OUTLIER) cc_final: 0.7343 (tt0) REVERT: A 774 GLN cc_start: 0.8502 (OUTLIER) cc_final: 0.8200 (mp10) REVERT: A 819 GLU cc_start: 0.8509 (OUTLIER) cc_final: 0.8062 (mt-10) REVERT: B 347 PHE cc_start: 0.8318 (OUTLIER) cc_final: 0.6681 (t80) REVERT: B 493 GLN cc_start: 0.6663 (OUTLIER) cc_final: 0.6300 (mm-40) REVERT: B 515 PHE cc_start: 0.8521 (OUTLIER) cc_final: 0.7702 (m-80) REVERT: B 661 GLU cc_start: 0.6858 (OUTLIER) cc_final: 0.6392 (pm20) REVERT: B 902 MET cc_start: 0.8097 (tpp) cc_final: 0.7871 (mmt) REVERT: C 338 PHE cc_start: 0.5200 (OUTLIER) cc_final: 0.4440 (m-80) REVERT: C 351 TYR cc_start: 0.6330 (p90) cc_final: 0.5777 (p90) REVERT: C 378 LYS cc_start: 0.7456 (pttt) cc_final: 0.7177 (pttm) REVERT: C 455 LEU cc_start: 0.7725 (OUTLIER) cc_final: 0.7400 (mp) REVERT: C 646 ARG cc_start: 0.7455 (OUTLIER) cc_final: 0.7240 (mmt180) REVERT: C 1000 ARG cc_start: 0.8781 (OUTLIER) cc_final: 0.8143 (mmt90) REVERT: C 1031 GLU cc_start: 0.8329 (OUTLIER) cc_final: 0.7506 (pt0) REVERT: L 48 MET cc_start: 0.5080 (OUTLIER) cc_final: 0.4329 (tpp) REVERT: O 30 SER cc_start: 0.4355 (OUTLIER) cc_final: 0.3877 (t) REVERT: O 31 ILE cc_start: 0.5356 (OUTLIER) cc_final: 0.4952 (tp) REVERT: O 82 MET cc_start: 0.1923 (mmm) cc_final: 0.1637 (ttt) outliers start: 132 outliers final: 83 residues processed: 362 average time/residue: 1.0083 time to fit residues: 471.7890 Evaluate side-chains 338 residues out of total 3432 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 100 poor density : 238 time to evaluate : 3.260 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 44 ARG Chi-restraints excluded: chain A residue 143 VAL Chi-restraints excluded: chain A residue 226 LEU Chi-restraints excluded: chain A residue 282 ASN Chi-restraints excluded: chain A residue 312 ILE Chi-restraints excluded: chain A residue 347 PHE Chi-restraints excluded: chain A residue 391 CYS Chi-restraints excluded: chain A residue 392 PHE Chi-restraints excluded: chain A residue 433 VAL Chi-restraints excluded: chain A residue 461 LEU Chi-restraints excluded: chain A residue 565 PHE Chi-restraints excluded: chain A residue 581 THR Chi-restraints excluded: chain A residue 608 VAL Chi-restraints excluded: chain A residue 661 GLU Chi-restraints excluded: chain A residue 664 ILE Chi-restraints excluded: chain A residue 719 THR Chi-restraints excluded: chain A residue 725 GLU Chi-restraints excluded: chain A residue 729 VAL Chi-restraints excluded: chain A residue 740 MET Chi-restraints excluded: chain A residue 774 GLN Chi-restraints excluded: chain A residue 819 GLU Chi-restraints excluded: chain A residue 900 MET Chi-restraints excluded: chain A residue 976 VAL Chi-restraints excluded: chain A residue 1040 VAL Chi-restraints excluded: chain A residue 1065 VAL Chi-restraints excluded: chain A residue 1096 VAL Chi-restraints excluded: chain A residue 1114 ILE Chi-restraints excluded: chain A residue 1120 THR Chi-restraints excluded: chain B residue 42 VAL Chi-restraints excluded: chain B residue 47 VAL Chi-restraints excluded: chain B residue 127 VAL Chi-restraints excluded: chain B residue 267 VAL Chi-restraints excluded: chain B residue 305 SER Chi-restraints excluded: chain B residue 308 VAL Chi-restraints excluded: chain B residue 320 VAL Chi-restraints excluded: chain B residue 347 PHE Chi-restraints excluded: chain B residue 376 THR Chi-restraints excluded: chain B residue 386 LYS Chi-restraints excluded: chain B residue 441 LEU Chi-restraints excluded: chain B residue 493 GLN Chi-restraints excluded: chain B residue 515 PHE Chi-restraints excluded: chain B residue 551 VAL Chi-restraints excluded: chain B residue 645 THR Chi-restraints excluded: chain B residue 661 GLU Chi-restraints excluded: chain B residue 729 VAL Chi-restraints excluded: chain B residue 752 LEU Chi-restraints excluded: chain B residue 859 THR Chi-restraints excluded: chain B residue 916 LEU Chi-restraints excluded: chain B residue 934 ILE Chi-restraints excluded: chain B residue 952 VAL Chi-restraints excluded: chain B residue 1001 LEU Chi-restraints excluded: chain B residue 1040 VAL Chi-restraints excluded: chain B residue 1065 VAL Chi-restraints excluded: chain B residue 1094 VAL Chi-restraints excluded: chain B residue 1129 VAL Chi-restraints excluded: chain B residue 1130 ILE Chi-restraints excluded: chain C residue 50 SER Chi-restraints excluded: chain C residue 90 VAL Chi-restraints excluded: chain C residue 189 LEU Chi-restraints excluded: chain C residue 238 PHE Chi-restraints excluded: chain C residue 276 LEU Chi-restraints excluded: chain C residue 277 LEU Chi-restraints excluded: chain C residue 289 VAL Chi-restraints excluded: chain C residue 299 THR Chi-restraints excluded: chain C residue 306 PHE Chi-restraints excluded: chain C residue 315 THR Chi-restraints excluded: chain C residue 338 PHE Chi-restraints excluded: chain C residue 398 ASP Chi-restraints excluded: chain C residue 407 VAL Chi-restraints excluded: chain C residue 424 LYS Chi-restraints excluded: chain C residue 430 THR Chi-restraints excluded: chain C residue 433 VAL Chi-restraints excluded: chain C residue 455 LEU Chi-restraints excluded: chain C residue 468 ILE Chi-restraints excluded: chain C residue 489 TYR Chi-restraints excluded: chain C residue 549 THR Chi-restraints excluded: chain C residue 595 VAL Chi-restraints excluded: chain C residue 598 ILE Chi-restraints excluded: chain C residue 608 VAL Chi-restraints excluded: chain C residue 615 VAL Chi-restraints excluded: chain C residue 646 ARG Chi-restraints excluded: chain C residue 649 CYS Chi-restraints excluded: chain C residue 724 THR Chi-restraints excluded: chain C residue 729 VAL Chi-restraints excluded: chain C residue 735 SER Chi-restraints excluded: chain C residue 760 CYS Chi-restraints excluded: chain C residue 780 GLU Chi-restraints excluded: chain C residue 911 VAL Chi-restraints excluded: chain C residue 916 LEU Chi-restraints excluded: chain C residue 1000 ARG Chi-restraints excluded: chain C residue 1031 GLU Chi-restraints excluded: chain C residue 1040 VAL Chi-restraints excluded: chain C residue 1096 VAL Chi-restraints excluded: chain C residue 1134 ASN Chi-restraints excluded: chain H residue 78 PHE Chi-restraints excluded: chain L residue 48 MET Chi-restraints excluded: chain M residue 52 THR Chi-restraints excluded: chain O residue 28 THR Chi-restraints excluded: chain O residue 30 SER Chi-restraints excluded: chain O residue 31 ILE Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 393 random chunks: chunk 231 optimal weight: 10.0000 chunk 373 optimal weight: 7.9990 chunk 227 optimal weight: 0.9980 chunk 177 optimal weight: 1.9990 chunk 259 optimal weight: 6.9990 chunk 391 optimal weight: 6.9990 chunk 360 optimal weight: 9.9990 chunk 311 optimal weight: 0.6980 chunk 32 optimal weight: 5.9990 chunk 240 optimal weight: 5.9990 chunk 191 optimal weight: 0.7980 overall best weight: 2.0984 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 125 ASN ** A 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A1010 GLN B 613 GLN B1002 GLN ** C 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 422 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 439 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 856 ASN ** C 965 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 55 HIS ** M 98 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 54BHIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6763 moved from start: 0.4637 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.093 32395 Z= 0.387 Angle : 0.887 50.130 44093 Z= 0.454 Chirality : 0.055 0.637 5110 Planarity : 0.005 0.062 5636 Dihedral : 9.236 108.130 5514 Min Nonbonded Distance : 2.408 Molprobity Statistics. All-atom Clashscore : 12.23 Ramachandran Plot: Outliers : 0.20 % Allowed : 7.15 % Favored : 92.64 % Rotamer: Outliers : 3.37 % Allowed : 20.46 % Favored : 76.18 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 1.03 % Twisted General : 0.19 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.72 (0.13), residues: 3915 helix: 0.31 (0.20), residues: 698 sheet: -0.76 (0.18), residues: 779 loop : -1.80 (0.12), residues: 2438 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.074 0.002 TRP C 64 HIS 0.008 0.001 HIS A1048 PHE 0.021 0.002 PHE A1121 TYR 0.030 0.002 TYR C 351 ARG 0.009 0.001 ARG C 319 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7830 Ramachandran restraints generated. 3915 Oldfield, 0 Emsley, 3915 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7830 Ramachandran restraints generated. 3915 Oldfield, 0 Emsley, 3915 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 363 residues out of total 3432 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 115 poor density : 248 time to evaluate : 3.270 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: A 44 ARG cc_start: 0.8207 (OUTLIER) cc_final: 0.7506 (mtp85) REVERT: A 224 GLU cc_start: 0.6493 (OUTLIER) cc_final: 0.5040 (mm-30) REVERT: A 347 PHE cc_start: 0.7370 (OUTLIER) cc_final: 0.6065 (t80) REVERT: A 725 GLU cc_start: 0.7542 (OUTLIER) cc_final: 0.7277 (tt0) REVERT: A 819 GLU cc_start: 0.8516 (OUTLIER) cc_final: 0.8076 (mt-10) REVERT: B 493 GLN cc_start: 0.6633 (OUTLIER) cc_final: 0.6289 (mm-40) REVERT: B 515 PHE cc_start: 0.8464 (OUTLIER) cc_final: 0.7584 (m-80) REVERT: B 580 GLN cc_start: 0.8009 (OUTLIER) cc_final: 0.7753 (mp10) REVERT: B 661 GLU cc_start: 0.6851 (OUTLIER) cc_final: 0.6403 (pm20) REVERT: B 902 MET cc_start: 0.8052 (tpp) cc_final: 0.7783 (mmm) REVERT: C 338 PHE cc_start: 0.5239 (OUTLIER) cc_final: 0.4495 (m-80) REVERT: C 351 TYR cc_start: 0.6395 (p90) cc_final: 0.5838 (p90) REVERT: C 378 LYS cc_start: 0.7386 (pttt) cc_final: 0.7097 (pttm) REVERT: C 455 LEU cc_start: 0.7686 (OUTLIER) cc_final: 0.7389 (mp) REVERT: C 1000 ARG cc_start: 0.8764 (OUTLIER) cc_final: 0.8332 (mmt180) REVERT: C 1031 GLU cc_start: 0.8261 (OUTLIER) cc_final: 0.7452 (pt0) REVERT: O 30 SER cc_start: 0.4463 (OUTLIER) cc_final: 0.4009 (t) REVERT: O 31 ILE cc_start: 0.5448 (OUTLIER) cc_final: 0.5081 (tp) outliers start: 115 outliers final: 83 residues processed: 339 average time/residue: 0.9661 time to fit residues: 418.0773 Evaluate side-chains 335 residues out of total 3432 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 98 poor density : 237 time to evaluate : 3.458 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 44 ARG Chi-restraints excluded: chain A residue 143 VAL Chi-restraints excluded: chain A residue 224 GLU Chi-restraints excluded: chain A residue 226 LEU Chi-restraints excluded: chain A residue 282 ASN Chi-restraints excluded: chain A residue 312 ILE Chi-restraints excluded: chain A residue 347 PHE Chi-restraints excluded: chain A residue 391 CYS Chi-restraints excluded: chain A residue 392 PHE Chi-restraints excluded: chain A residue 433 VAL Chi-restraints excluded: chain A residue 455 LEU Chi-restraints excluded: chain A residue 461 LEU Chi-restraints excluded: chain A residue 565 PHE Chi-restraints excluded: chain A residue 581 THR Chi-restraints excluded: chain A residue 608 VAL Chi-restraints excluded: chain A residue 661 GLU Chi-restraints excluded: chain A residue 664 ILE Chi-restraints excluded: chain A residue 719 THR Chi-restraints excluded: chain A residue 725 GLU Chi-restraints excluded: chain A residue 729 VAL Chi-restraints excluded: chain A residue 819 GLU Chi-restraints excluded: chain A residue 900 MET Chi-restraints excluded: chain A residue 976 VAL Chi-restraints excluded: chain A residue 1040 VAL Chi-restraints excluded: chain A residue 1065 VAL Chi-restraints excluded: chain A residue 1096 VAL Chi-restraints excluded: chain A residue 1114 ILE Chi-restraints excluded: chain A residue 1120 THR Chi-restraints excluded: chain B residue 42 VAL Chi-restraints excluded: chain B residue 47 VAL Chi-restraints excluded: chain B residue 127 VAL Chi-restraints excluded: chain B residue 177 MET Chi-restraints excluded: chain B residue 267 VAL Chi-restraints excluded: chain B residue 308 VAL Chi-restraints excluded: chain B residue 376 THR Chi-restraints excluded: chain B residue 441 LEU Chi-restraints excluded: chain B residue 493 GLN Chi-restraints excluded: chain B residue 515 PHE Chi-restraints excluded: chain B residue 551 VAL Chi-restraints excluded: chain B residue 580 GLN Chi-restraints excluded: chain B residue 645 THR Chi-restraints excluded: chain B residue 651 ILE Chi-restraints excluded: chain B residue 661 GLU Chi-restraints excluded: chain B residue 729 VAL Chi-restraints excluded: chain B residue 751 ASN Chi-restraints excluded: chain B residue 752 LEU Chi-restraints excluded: chain B residue 859 THR Chi-restraints excluded: chain B residue 916 LEU Chi-restraints excluded: chain B residue 934 ILE Chi-restraints excluded: chain B residue 994 ASP Chi-restraints excluded: chain B residue 1001 LEU Chi-restraints excluded: chain B residue 1040 VAL Chi-restraints excluded: chain B residue 1065 VAL Chi-restraints excluded: chain B residue 1094 VAL Chi-restraints excluded: chain B residue 1129 VAL Chi-restraints excluded: chain B residue 1130 ILE Chi-restraints excluded: chain C residue 50 SER Chi-restraints excluded: chain C residue 238 PHE Chi-restraints excluded: chain C residue 276 LEU Chi-restraints excluded: chain C residue 277 LEU Chi-restraints excluded: chain C residue 289 VAL Chi-restraints excluded: chain C residue 299 THR Chi-restraints excluded: chain C residue 315 THR Chi-restraints excluded: chain C residue 338 PHE Chi-restraints excluded: chain C residue 395 VAL Chi-restraints excluded: chain C residue 398 ASP Chi-restraints excluded: chain C residue 424 LYS Chi-restraints excluded: chain C residue 430 THR Chi-restraints excluded: chain C residue 433 VAL Chi-restraints excluded: chain C residue 455 LEU Chi-restraints excluded: chain C residue 468 ILE Chi-restraints excluded: chain C residue 489 TYR Chi-restraints excluded: chain C residue 549 THR Chi-restraints excluded: chain C residue 595 VAL Chi-restraints excluded: chain C residue 598 ILE Chi-restraints excluded: chain C residue 608 VAL Chi-restraints excluded: chain C residue 615 VAL Chi-restraints excluded: chain C residue 649 CYS Chi-restraints excluded: chain C residue 724 THR Chi-restraints excluded: chain C residue 729 VAL Chi-restraints excluded: chain C residue 735 SER Chi-restraints excluded: chain C residue 760 CYS Chi-restraints excluded: chain C residue 780 GLU Chi-restraints excluded: chain C residue 911 VAL Chi-restraints excluded: chain C residue 916 LEU Chi-restraints excluded: chain C residue 1000 ARG Chi-restraints excluded: chain C residue 1031 GLU Chi-restraints excluded: chain C residue 1040 VAL Chi-restraints excluded: chain C residue 1096 VAL Chi-restraints excluded: chain C residue 1122 VAL Chi-restraints excluded: chain C residue 1134 ASN Chi-restraints excluded: chain H residue 78 PHE Chi-restraints excluded: chain L residue 20 ASN Chi-restraints excluded: chain M residue 52 THR Chi-restraints excluded: chain O residue 28 THR Chi-restraints excluded: chain O residue 30 SER Chi-restraints excluded: chain O residue 31 ILE Chi-restraints excluded: chain P residue 3 VAL Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 393 random chunks: chunk 247 optimal weight: 2.9990 chunk 332 optimal weight: 1.9990 chunk 95 optimal weight: 1.9990 chunk 287 optimal weight: 0.1980 chunk 46 optimal weight: 0.0030 chunk 86 optimal weight: 0.8980 chunk 312 optimal weight: 1.9990 chunk 130 optimal weight: 5.9990 chunk 320 optimal weight: 0.5980 chunk 39 optimal weight: 5.9990 chunk 57 optimal weight: 0.9990 overall best weight: 0.5392 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 125 ASN ** A 183 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 703 ASN B 914 ASN B1002 GLN B1071 GLN ** C 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 439 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 856 ASN ** C 965 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C1106 GLN H 55 HIS ** P 54BHIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 8 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4576 r_free = 0.4576 target = 0.227206 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 52)----------------| | r_work = 0.4065 r_free = 0.4065 target = 0.172041 restraints weight = 39791.661| |-----------------------------------------------------------------------------| r_work (start): 0.4000 rms_B_bonded: 2.32 r_work: 0.3597 rms_B_bonded: 2.97 restraints_weight: 0.5000 r_work: 0.3449 rms_B_bonded: 4.80 restraints_weight: 0.2500 r_work (final): 0.3449 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7791 moved from start: 0.4649 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.103 32395 Z= 0.222 Angle : 0.757 20.100 44093 Z= 0.379 Chirality : 0.054 1.305 5110 Planarity : 0.005 0.108 5636 Dihedral : 8.836 110.066 5514 Min Nonbonded Distance : 2.313 Molprobity Statistics. All-atom Clashscore : 11.15 Ramachandran Plot: Outliers : 0.23 % Allowed : 6.90 % Favored : 92.87 % Rotamer: Outliers : 2.69 % Allowed : 21.28 % Favored : 76.03 % Cbeta Deviations : 0.03 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 1.03 % Twisted General : 0.13 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.52 (0.13), residues: 3915 helix: 0.58 (0.20), residues: 705 sheet: -0.64 (0.18), residues: 772 loop : -1.69 (0.12), residues: 2438 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.076 0.002 TRP C 64 HIS 0.008 0.001 HIS B 245 PHE 0.023 0.001 PHE A 456 TYR 0.042 0.002 TYR B 248 ARG 0.021 0.001 ARG B 246 Origin is already at (0, 0, 0), no shifts will be applied Sorry: Reduce crashed with command 'molprobity.reduce -quiet -trim -'. Dumping stdin to file 'reduce_fail.pdb'. Return code: -15 Dumping stderr: