Starting phenix.real_space_refine on Sat Mar 16 11:36:58 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6vrw_21372/03_2024/6vrw_21372.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6vrw_21372/03_2024/6vrw_21372.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.71 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6vrw_21372/03_2024/6vrw_21372.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6vrw_21372/03_2024/6vrw_21372.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6vrw_21372/03_2024/6vrw_21372.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6vrw_21372/03_2024/6vrw_21372.pdb" } resolution = 3.71 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= 0.011 sd= 0.079 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 99 5.16 5 C 9117 2.51 5 N 2370 2.21 5 O 2982 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "G ARG 46": "NH1" <-> "NH2" Residue "G GLU 64": "OE1" <-> "OE2" Residue "G GLU 91": "OE1" <-> "OE2" Residue "G PHE 93": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G ASP 113": "OD1" <-> "OD2" Residue "G ASP 133": "OD1" <-> "OD2" Residue "G PHE 159": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G ASP 167": "OD1" <-> "OD2" Residue "G ARG 171": "NH1" <-> "NH2" Residue "G GLU 172": "OE1" <-> "OE2" Residue "G TYR 173": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G TYR 177": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G GLU 190": "OE1" <-> "OE2" Residue "G TYR 191": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G ASP 211": "OD1" <-> "OD2" Residue "G ARG 308": "NH1" <-> "NH2" Residue "G TYR 318": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G ASP 321": "OD1" <-> "OD2" Residue "G ARG 344": "NH1" <-> "NH2" Residue "G GLU 351": "OE1" <-> "OE2" Residue "G PHE 361": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G GLU 370": "OE1" <-> "OE2" Residue "G PHE 382": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G ARG 432": "NH1" <-> "NH2" Residue "G ARG 469": "NH1" <-> "NH2" Residue "G GLU 482": "OE1" <-> "OE2" Residue "G GLU 490": "OE1" <-> "OE2" Residue "G ARG 503": "NH1" <-> "NH2" Residue "B PHE 573": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ARG 633": "NH1" <-> "NH2" Residue "A ARG 46": "NH1" <-> "NH2" Residue "A GLU 64": "OE1" <-> "OE2" Residue "A GLU 91": "OE1" <-> "OE2" Residue "A PHE 93": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A ASP 113": "OD1" <-> "OD2" Residue "A ASP 133": "OD1" <-> "OD2" Residue "A PHE 159": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A ASP 167": "OD1" <-> "OD2" Residue "A ARG 171": "NH1" <-> "NH2" Residue "A GLU 172": "OE1" <-> "OE2" Residue "A TYR 173": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 177": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A GLU 190": "OE1" <-> "OE2" Residue "A TYR 191": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A ASP 211": "OD1" <-> "OD2" Residue "A ARG 308": "NH1" <-> "NH2" Residue "A TYR 318": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A ASP 321": "OD1" <-> "OD2" Residue "A ARG 344": "NH1" <-> "NH2" Residue "A GLU 351": "OE1" <-> "OE2" Residue "A PHE 361": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A GLU 370": "OE1" <-> "OE2" Residue "A PHE 382": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A ARG 432": "NH1" <-> "NH2" Residue "A ARG 469": "NH1" <-> "NH2" Residue "A GLU 482": "OE1" <-> "OE2" Residue "A GLU 490": "OE1" <-> "OE2" Residue "A ARG 503": "NH1" <-> "NH2" Residue "C PHE 573": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C ARG 633": "NH1" <-> "NH2" Residue "D ARG 46": "NH1" <-> "NH2" Residue "D GLU 64": "OE1" <-> "OE2" Residue "D GLU 91": "OE1" <-> "OE2" Residue "D PHE 93": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D ASP 113": "OD1" <-> "OD2" Residue "D ASP 133": "OD1" <-> "OD2" Residue "D PHE 159": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D ASP 167": "OD1" <-> "OD2" Residue "D ARG 171": "NH1" <-> "NH2" Residue "D GLU 172": "OE1" <-> "OE2" Residue "D TYR 173": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 177": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D GLU 190": "OE1" <-> "OE2" Residue "D TYR 191": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D ASP 211": "OD1" <-> "OD2" Residue "D ARG 308": "NH1" <-> "NH2" Residue "D TYR 318": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D ASP 321": "OD1" <-> "OD2" Residue "D ARG 344": "NH1" <-> "NH2" Residue "D GLU 351": "OE1" <-> "OE2" Residue "D PHE 361": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D GLU 370": "OE1" <-> "OE2" Residue "D PHE 382": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D ARG 432": "NH1" <-> "NH2" Residue "D ARG 469": "NH1" <-> "NH2" Residue "D GLU 482": "OE1" <-> "OE2" Residue "D GLU 490": "OE1" <-> "OE2" Residue "D ARG 503": "NH1" <-> "NH2" Residue "E PHE 573": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E ARG 633": "NH1" <-> "NH2" Time to flip residues: 0.04s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/chem_data/mon_lib" Total number of atoms: 14568 Number of models: 1 Model: "" Number of chains: 36 Chain: "G" Number of atoms: 3430 Number of conformers: 1 Conformer: "" Number of residues, atoms: 433, 3430 Classifications: {'peptide': 433} Link IDs: {'PTRANS': 22, 'TRANS': 410} Chain breaks: 5 Chain: "B" Number of atoms: 987 Number of conformers: 1 Conformer: "" Number of residues, atoms: 124, 987 Classifications: {'peptide': 124} Link IDs: {'PTRANS': 1, 'TRANS': 122} Chain breaks: 1 Chain: "A" Number of atoms: 3430 Number of conformers: 1 Conformer: "" Number of residues, atoms: 433, 3430 Classifications: {'peptide': 433} Link IDs: {'PTRANS': 22, 'TRANS': 410} Chain breaks: 5 Chain: "C" Number of atoms: 987 Number of conformers: 1 Conformer: "" Number of residues, atoms: 124, 987 Classifications: {'peptide': 124} Link IDs: {'PTRANS': 1, 'TRANS': 122} Chain breaks: 1 Chain: "D" Number of atoms: 3430 Number of conformers: 1 Conformer: "" Number of residues, atoms: 433, 3430 Classifications: {'peptide': 433} Link IDs: {'PTRANS': 22, 'TRANS': 410} Chain breaks: 5 Chain: "E" Number of atoms: 987 Number of conformers: 1 Conformer: "" Number of residues, atoms: 124, 987 Classifications: {'peptide': 124} Link IDs: {'PTRANS': 1, 'TRANS': 122} Chain breaks: 1 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: "H" 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: "L" 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: "M" Number of atoms: 61 Number of conformers: 1 Conformer: "" Number of residues, atoms: 5, 61 Unusual residues: {'BMA': 1, 'MAN': 2, 'NAG': 2} Classifications: {'undetermined': 5} Link IDs: {None: 4} Unresolved non-hydrogen bonds: 5 Unresolved non-hydrogen angles: 10 Unresolved non-hydrogen dihedrals: 15 Unresolved non-hydrogen chiralities: 5 Chain: "N" 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: "O" 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: "P" 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: 61 Number of conformers: 1 Conformer: "" Number of residues, atoms: 5, 61 Unusual residues: {'BMA': 1, 'MAN': 2, 'NAG': 2} Classifications: {'undetermined': 5} Link IDs: {None: 4} Unresolved non-hydrogen bonds: 5 Unresolved non-hydrogen angles: 10 Unresolved non-hydrogen dihedrals: 15 Unresolved non-hydrogen chiralities: 5 Chain: "V" 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: "W" 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: "X" 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: "Y" 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: "Z" 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: 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: "b" 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: "c" Number of atoms: 61 Number of conformers: 1 Conformer: "" Number of residues, atoms: 5, 61 Unusual residues: {'BMA': 1, 'MAN': 2, 'NAG': 2} Classifications: {'undetermined': 5} Link IDs: {None: 4} Unresolved non-hydrogen bonds: 5 Unresolved non-hydrogen angles: 10 Unresolved non-hydrogen dihedrals: 15 Unresolved non-hydrogen chiralities: 5 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: "G" 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: 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: "C" 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: "D" 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: "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 Time building chain proxies: 7.34, per 1000 atoms: 0.50 Number of scatterers: 14568 At special positions: 0 Unit cell: (119.893, 130.503, 124.137, 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 99 16.00 O 2982 8.00 N 2370 7.00 C 9117 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=33, symmetry=0 Simple disulfide: pdb=" SG CYS G 54 " - pdb=" SG CYS G 74 " distance=2.03 Simple disulfide: pdb=" SG CYS G 119 " - pdb=" SG CYS G 205 " distance=2.03 Simple disulfide: pdb=" SG CYS G 126 " - pdb=" SG CYS G 196 " distance=2.03 Simple disulfide: pdb=" SG CYS G 131 " - pdb=" SG CYS G 157 " distance=2.02 Simple disulfide: pdb=" SG CYS G 218 " - pdb=" SG CYS G 247 " distance=2.05 Simple disulfide: pdb=" SG CYS G 228 " - pdb=" SG CYS G 239 " distance=2.03 Simple disulfide: pdb=" SG CYS G 296 " - pdb=" SG CYS G 331 " distance=2.03 Simple disulfide: pdb=" SG CYS G 378 " - pdb=" SG CYS G 445 " distance=2.03 Simple disulfide: pdb=" SG CYS G 385 " - pdb=" SG CYS G 418 " distance=2.04 Simple disulfide: pdb=" SG CYS G 501 " - pdb=" SG CYS B 605 " distance=2.04 Simple disulfide: pdb=" SG CYS B 598 " - pdb=" SG CYS B 604 " distance=2.03 Simple disulfide: pdb=" SG CYS A 54 " - pdb=" SG CYS A 74 " distance=2.03 Simple disulfide: pdb=" SG CYS A 119 " - pdb=" SG CYS A 205 " distance=2.03 Simple disulfide: pdb=" SG CYS A 126 " - pdb=" SG CYS A 196 " distance=2.03 Simple disulfide: pdb=" SG CYS A 131 " - pdb=" SG CYS A 157 " distance=2.03 Simple disulfide: pdb=" SG CYS A 218 " - pdb=" SG CYS A 247 " distance=2.05 Simple disulfide: pdb=" SG CYS A 228 " - pdb=" SG CYS A 239 " distance=2.03 Simple disulfide: pdb=" SG CYS A 296 " - pdb=" SG CYS A 331 " distance=2.03 Simple disulfide: pdb=" SG CYS A 378 " - pdb=" SG CYS A 445 " distance=2.03 Simple disulfide: pdb=" SG CYS A 385 " - pdb=" SG CYS A 418 " distance=2.04 Simple disulfide: pdb=" SG CYS A 501 " - pdb=" SG CYS C 605 " distance=1.98 Simple disulfide: pdb=" SG CYS C 598 " - pdb=" SG CYS C 604 " distance=2.03 Simple disulfide: pdb=" SG CYS D 54 " - pdb=" SG CYS D 74 " distance=2.03 Simple disulfide: pdb=" SG CYS D 119 " - pdb=" SG CYS D 205 " distance=2.03 Simple disulfide: pdb=" SG CYS D 126 " - pdb=" SG CYS D 196 " distance=2.03 Simple disulfide: pdb=" SG CYS D 131 " - pdb=" SG CYS D 157 " distance=2.03 Simple disulfide: pdb=" SG CYS D 218 " - pdb=" SG CYS D 247 " distance=2.05 Simple disulfide: pdb=" SG CYS D 228 " - pdb=" SG CYS D 239 " distance=2.03 Simple disulfide: pdb=" SG CYS D 296 " - pdb=" SG CYS D 331 " distance=2.03 Simple disulfide: pdb=" SG CYS D 378 " - pdb=" SG CYS D 445 " distance=2.03 Simple disulfide: pdb=" SG CYS D 385 " - pdb=" SG CYS D 418 " distance=2.04 Simple disulfide: pdb=" SG CYS D 501 " - pdb=" SG CYS E 605 " distance=2.07 Simple disulfide: pdb=" SG CYS E 598 " - pdb=" SG CYS E 604 " distance=2.03 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 ALPHA1-3 " BMA M 3 " - " MAN M 4 " " BMA U 3 " - " MAN U 4 " " BMA c 3 " - " MAN c 4 " ALPHA1-6 " BMA M 3 " - " MAN M 5 " " BMA U 3 " - " MAN U 5 " " BMA c 3 " - " MAN c 5 " BETA1-4 " NAG F 1 " - " NAG F 2 " " NAG H 1 " - " NAG H 2 " " NAG I 1 " - " NAG I 2 " " NAG J 1 " - " NAG J 2 " " NAG K 1 " - " NAG K 2 " " NAG L 1 " - " NAG L 2 " " NAG M 1 " - " NAG M 2 " " NAG M 2 " - " BMA M 3 " " NAG N 1 " - " NAG N 2 " " NAG O 1 " - " NAG O 2 " " NAG P 1 " - " NAG P 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 U 2 " - " BMA U 3 " " NAG V 1 " - " NAG V 2 " " NAG W 1 " - " NAG W 2 " " NAG X 1 " - " NAG X 2 " " NAG Y 1 " - " NAG Y 2 " " NAG Z 1 " - " NAG Z 2 " " NAG a 1 " - " NAG a 2 " " NAG b 1 " - " NAG b 2 " " NAG c 1 " - " NAG c 2 " " NAG c 2 " - " BMA c 3 " " NAG d 1 " - " NAG d 2 " NAG-ASN " NAG A1088 " - " ASN A 88 " " NAG A1156 " - " ASN A 156 " " NAG A1234 " - " ASN A 234 " " NAG A1276 " - " ASN A 276 " " NAG A1301 " - " ASN A 301 " " NAG A1356 " - " ASN A 356 " " NAG A1362 " - " ASN A 362 " " NAG A1386 " - " ASN A 386 " " NAG A1442 " - " ASN A 442 " " NAG A1448 " - " ASN A 448 " " NAG A1502 " - " ASN A 502 " " NAG B1611 " - " ASN B 611 " " NAG B1637 " - " ASN B 637 " " NAG C1611 " - " ASN C 611 " " NAG C1637 " - " ASN C 637 " " NAG D1088 " - " ASN D 88 " " NAG D1156 " - " ASN D 156 " " NAG D1234 " - " ASN D 234 " " NAG D1276 " - " ASN D 276 " " NAG D1301 " - " ASN D 301 " " NAG D1356 " - " ASN D 356 " " NAG D1362 " - " ASN D 362 " " NAG D1386 " - " ASN D 386 " " NAG D1442 " - " ASN D 442 " " NAG D1448 " - " ASN D 448 " " NAG D1502 " - " ASN D 502 " " NAG E1611 " - " ASN E 611 " " NAG E1637 " - " ASN E 637 " " NAG F 1 " - " ASN G 160 " " NAG G1088 " - " ASN G 88 " " NAG G1156 " - " ASN G 156 " " NAG G1234 " - " ASN G 234 " " NAG G1276 " - " ASN G 276 " " NAG G1301 " - " ASN G 301 " " NAG G1356 " - " ASN G 356 " " NAG G1362 " - " ASN G 362 " " NAG G1386 " - " ASN G 386 " " NAG G1442 " - " ASN G 442 " " NAG G1448 " - " ASN G 448 " " NAG G1502 " - " ASN G 502 " " NAG H 1 " - " ASN G 130 " " NAG I 1 " - " ASN G 197 " " NAG J 1 " - " ASN G 230 " " NAG K 1 " - " ASN G 241 " " NAG L 1 " - " ASN G 332 " " NAG M 1 " - " ASN G 262 " " NAG N 1 " - " ASN G 289 " " NAG O 1 " - " ASN A 160 " " NAG P 1 " - " ASN A 130 " " NAG Q 1 " - " ASN A 197 " " NAG R 1 " - " ASN A 230 " " NAG S 1 " - " ASN A 241 " " NAG T 1 " - " ASN A 332 " " NAG U 1 " - " ASN A 262 " " NAG V 1 " - " ASN A 289 " " NAG W 1 " - " ASN D 160 " " NAG X 1 " - " ASN D 130 " " NAG Y 1 " - " ASN D 197 " " NAG Z 1 " - " ASN D 230 " " NAG a 1 " - " ASN D 241 " " NAG b 1 " - " ASN D 332 " " NAG c 1 " - " ASN D 262 " " NAG d 1 " - " ASN D 289 " Time building additional restraints: 6.87 Conformation dependent library (CDL) restraints added in 2.6 seconds 3246 Ramachandran restraints generated. 1623 Oldfield, 0 Emsley, 1623 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 3126 Finding SS restraints... Secondary structure from input PDB file: 30 helices and 30 sheets defined 21.5% alpha, 22.4% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 1.52 Creating SS restraints... Processing helix chain 'G' and resid 101 through 116 removed outlier: 3.661A pdb=" N HIS G 105 " --> pdb=" O VAL G 101 " (cutoff:3.500A) removed outlier: 3.616A pdb=" N GLU G 106 " --> pdb=" O ASP G 102 " (cutoff:3.500A) removed outlier: 4.143A pdb=" N ASP G 107 " --> pdb=" O GLN G 103 " (cutoff:3.500A) removed outlier: 3.620A pdb=" N ILE G 108 " --> pdb=" O MET G 104 " (cutoff:3.500A) removed outlier: 3.826A pdb=" N ILE G 109 " --> pdb=" O HIS G 105 " (cutoff:3.500A) Processing helix chain 'G' and resid 335 through 351 removed outlier: 3.904A pdb=" N LYS G 340 " --> pdb=" O ILE G 336 " (cutoff:3.500A) removed outlier: 4.302A pdb=" N THR G 341 " --> pdb=" O LYS G 337 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N GLU G 351 " --> pdb=" O GLU G 347 " (cutoff:3.500A) Processing helix chain 'G' and resid 425 through 429 removed outlier: 3.690A pdb=" N GLN G 428 " --> pdb=" O ASN G 425 " (cutoff:3.500A) removed outlier: 4.016A pdb=" N GLU G 429 " --> pdb=" O MET G 426 " (cutoff:3.500A) No H-bonds generated for 'chain 'G' and resid 425 through 429' Processing helix chain 'G' and resid 475 through 480 removed outlier: 3.698A pdb=" N TRP G 479 " --> pdb=" O MET G 475 " (cutoff:3.500A) Processing helix chain 'B' and resid 516 through 522 Processing helix chain 'B' and resid 529 through 534 removed outlier: 4.338A pdb=" N SER B 534 " --> pdb=" O MET B 530 " (cutoff:3.500A) Processing helix chain 'B' and resid 570 through 595 removed outlier: 3.821A pdb=" N LEU B 576 " --> pdb=" O GLY B 572 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N LEU B 581 " --> pdb=" O GLN B 577 " (cutoff:3.500A) removed outlier: 3.595A pdb=" N TYR B 586 " --> pdb=" O ALA B 582 " (cutoff:3.500A) removed outlier: 3.699A pdb=" N VAL B 589 " --> pdb=" O ARG B 585 " (cutoff:3.500A) Processing helix chain 'B' and resid 618 through 625 removed outlier: 3.799A pdb=" N ASP B 624 " --> pdb=" O ASN B 620 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N ASN B 625 " --> pdb=" O GLU B 621 " (cutoff:3.500A) Processing helix chain 'B' and resid 627 through 635 removed outlier: 3.967A pdb=" N ASP B 632 " --> pdb=" O TRP B 628 " (cutoff:3.500A) removed outlier: 4.296A pdb=" N ARG B 633 " --> pdb=" O MET B 629 " (cutoff:3.500A) removed outlier: 4.100A pdb=" N GLU B 634 " --> pdb=" O GLN B 630 " (cutoff:3.500A) Processing helix chain 'B' and resid 638 through 657 removed outlier: 3.605A pdb=" N LEU B 645 " --> pdb=" O THR B 641 " (cutoff:3.500A) removed outlier: 3.958A pdb=" N GLN B 653 " --> pdb=" O SER B 649 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N GLU B 654 " --> pdb=" O GLN B 650 " (cutoff:3.500A) removed outlier: 3.720A pdb=" N GLU B 657 " --> pdb=" O GLN B 653 " (cutoff:3.500A) Processing helix chain 'A' and resid 101 through 116 removed outlier: 3.662A pdb=" N HIS A 105 " --> pdb=" O VAL A 101 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N GLU A 106 " --> pdb=" O ASP A 102 " (cutoff:3.500A) removed outlier: 4.142A pdb=" N ASP A 107 " --> pdb=" O GLN A 103 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N ILE A 108 " --> pdb=" O MET A 104 " (cutoff:3.500A) removed outlier: 3.826A pdb=" N ILE A 109 " --> pdb=" O HIS A 105 " (cutoff:3.500A) Processing helix chain 'A' and resid 335 through 351 removed outlier: 3.903A pdb=" N LYS A 340 " --> pdb=" O ILE A 336 " (cutoff:3.500A) removed outlier: 4.302A pdb=" N THR A 341 " --> pdb=" O LYS A 337 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N GLU A 351 " --> pdb=" O GLU A 347 " (cutoff:3.500A) Processing helix chain 'A' and resid 425 through 429 removed outlier: 3.690A pdb=" N GLN A 428 " --> pdb=" O ASN A 425 " (cutoff:3.500A) removed outlier: 4.017A pdb=" N GLU A 429 " --> pdb=" O MET A 426 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 425 through 429' Processing helix chain 'A' and resid 475 through 480 removed outlier: 3.699A pdb=" N TRP A 479 " --> pdb=" O MET A 475 " (cutoff:3.500A) Processing helix chain 'C' and resid 516 through 522 Processing helix chain 'C' and resid 529 through 534 removed outlier: 4.338A pdb=" N SER C 534 " --> pdb=" O MET C 530 " (cutoff:3.500A) Processing helix chain 'C' and resid 570 through 595 removed outlier: 3.821A pdb=" N LEU C 576 " --> pdb=" O GLY C 572 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N LEU C 581 " --> pdb=" O GLN C 577 " (cutoff:3.500A) removed outlier: 3.596A pdb=" N TYR C 586 " --> pdb=" O ALA C 582 " (cutoff:3.500A) removed outlier: 3.699A pdb=" N VAL C 589 " --> pdb=" O ARG C 585 " (cutoff:3.500A) Processing helix chain 'C' and resid 618 through 625 removed outlier: 3.799A pdb=" N ASP C 624 " --> pdb=" O ASN C 620 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N ASN C 625 " --> pdb=" O GLU C 621 " (cutoff:3.500A) Processing helix chain 'C' and resid 627 through 635 removed outlier: 3.966A pdb=" N ASP C 632 " --> pdb=" O TRP C 628 " (cutoff:3.500A) removed outlier: 4.296A pdb=" N ARG C 633 " --> pdb=" O MET C 629 " (cutoff:3.500A) removed outlier: 4.102A pdb=" N GLU C 634 " --> pdb=" O GLN C 630 " (cutoff:3.500A) Processing helix chain 'C' and resid 638 through 657 removed outlier: 3.606A pdb=" N LEU C 645 " --> pdb=" O THR C 641 " (cutoff:3.500A) removed outlier: 3.959A pdb=" N GLN C 653 " --> pdb=" O SER C 649 " (cutoff:3.500A) removed outlier: 3.564A pdb=" N GLU C 654 " --> pdb=" O GLN C 650 " (cutoff:3.500A) removed outlier: 3.720A pdb=" N GLU C 657 " --> pdb=" O GLN C 653 " (cutoff:3.500A) Processing helix chain 'D' and resid 101 through 116 removed outlier: 3.662A pdb=" N HIS D 105 " --> pdb=" O VAL D 101 " (cutoff:3.500A) removed outlier: 3.616A pdb=" N GLU D 106 " --> pdb=" O ASP D 102 " (cutoff:3.500A) removed outlier: 4.143A pdb=" N ASP D 107 " --> pdb=" O GLN D 103 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N ILE D 108 " --> pdb=" O MET D 104 " (cutoff:3.500A) removed outlier: 3.826A pdb=" N ILE D 109 " --> pdb=" O HIS D 105 " (cutoff:3.500A) Processing helix chain 'D' and resid 335 through 351 removed outlier: 3.902A pdb=" N LYS D 340 " --> pdb=" O ILE D 336 " (cutoff:3.500A) removed outlier: 4.302A pdb=" N THR D 341 " --> pdb=" O LYS D 337 " (cutoff:3.500A) removed outlier: 3.800A pdb=" N GLU D 351 " --> pdb=" O GLU D 347 " (cutoff:3.500A) Processing helix chain 'D' and resid 425 through 429 removed outlier: 3.690A pdb=" N GLN D 428 " --> pdb=" O ASN D 425 " (cutoff:3.500A) removed outlier: 4.017A pdb=" N GLU D 429 " --> pdb=" O MET D 426 " (cutoff:3.500A) No H-bonds generated for 'chain 'D' and resid 425 through 429' Processing helix chain 'D' and resid 475 through 480 removed outlier: 3.699A pdb=" N TRP D 479 " --> pdb=" O MET D 475 " (cutoff:3.500A) Processing helix chain 'E' and resid 516 through 522 Processing helix chain 'E' and resid 529 through 534 removed outlier: 4.339A pdb=" N SER E 534 " --> pdb=" O MET E 530 " (cutoff:3.500A) Processing helix chain 'E' and resid 570 through 595 removed outlier: 3.822A pdb=" N LEU E 576 " --> pdb=" O GLY E 572 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N LEU E 581 " --> pdb=" O GLN E 577 " (cutoff:3.500A) removed outlier: 3.594A pdb=" N TYR E 586 " --> pdb=" O ALA E 582 " (cutoff:3.500A) removed outlier: 3.700A pdb=" N VAL E 589 " --> pdb=" O ARG E 585 " (cutoff:3.500A) Processing helix chain 'E' and resid 618 through 625 removed outlier: 3.799A pdb=" N ASP E 624 " --> pdb=" O ASN E 620 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N ASN E 625 " --> pdb=" O GLU E 621 " (cutoff:3.500A) Processing helix chain 'E' and resid 627 through 635 removed outlier: 3.968A pdb=" N ASP E 632 " --> pdb=" O TRP E 628 " (cutoff:3.500A) removed outlier: 4.295A pdb=" N ARG E 633 " --> pdb=" O MET E 629 " (cutoff:3.500A) removed outlier: 4.102A pdb=" N GLU E 634 " --> pdb=" O GLN E 630 " (cutoff:3.500A) Processing helix chain 'E' and resid 638 through 657 removed outlier: 3.605A pdb=" N LEU E 645 " --> pdb=" O THR E 641 " (cutoff:3.500A) removed outlier: 3.958A pdb=" N GLN E 653 " --> pdb=" O SER E 649 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N GLU E 654 " --> pdb=" O GLN E 650 " (cutoff:3.500A) removed outlier: 3.720A pdb=" N GLU E 657 " --> pdb=" O GLN E 653 " (cutoff:3.500A) Processing sheet with id=AA1, first strand: chain 'G' and resid 494 through 499 removed outlier: 4.910A pdb=" N VAL B 608 " --> pdb=" O VAL G 36 " (cutoff:3.500A) removed outlier: 7.236A pdb=" N VAL G 38 " --> pdb=" O THR B 606 " (cutoff:3.500A) removed outlier: 7.174A pdb=" N THR B 606 " --> pdb=" O VAL G 38 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'G' and resid 45 through 47 removed outlier: 3.554A pdb=" N LYS G 487 " --> pdb=" O LEU G 226 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'G' and resid 75 through 76 removed outlier: 3.934A pdb=" N VAL G 75 " --> pdb=" O CYS G 54 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'G' and resid 91 through 93 removed outlier: 3.722A pdb=" N GLU G 91 " --> pdb=" O CYS G 239 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N CYS G 239 " --> pdb=" O GLU G 91 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N PHE G 93 " --> pdb=" O GLY G 237 " (cutoff:3.500A) removed outlier: 3.729A pdb=" N GLY G 237 " --> pdb=" O PHE G 93 " (cutoff:3.500A) No H-bonds generated for sheet with id=AA4 Processing sheet with id=AA5, first strand: chain 'G' and resid 130 through 131 Processing sheet with id=AA6, first strand: chain 'G' and resid 181 through 183 Processing sheet with id=AA7, first strand: chain 'G' and resid 202 through 203 removed outlier: 7.225A pdb=" N THR G 202 " --> pdb=" O TYR G 435 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'G' and resid 272 through 273 removed outlier: 3.558A pdb=" N VAL G 286 " --> pdb=" O LEU G 452 " (cutoff:3.500A) removed outlier: 7.448A pdb=" N ILE G 360 " --> pdb=" O PHE G 468 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'G' and resid 374 through 378 removed outlier: 3.518A pdb=" N PHE G 376 " --> pdb=" O PHE G 383 " (cutoff:3.500A) removed outlier: 4.707A pdb=" N PHE G 382 " --> pdb=" O LYS G 421 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N LYS G 421 " --> pdb=" O PHE G 382 " (cutoff:3.500A) removed outlier: 3.718A pdb=" N VAL G 292 " --> pdb=" O ILE G 449 " (cutoff:3.500A) removed outlier: 3.785A pdb=" N ILE G 443 " --> pdb=" O ARG G 298 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain 'G' and resid 301 through 312 removed outlier: 6.986A pdb=" N ASN G 301 " --> pdb=" O ILE G 322 " (cutoff:3.500A) removed outlier: 5.332A pdb=" N ILE G 322 " --> pdb=" O ASN G 301 " (cutoff:3.500A) removed outlier: 5.990A pdb=" N THR G 303 " --> pdb=" O GLY G 321 " (cutoff:3.500A) removed outlier: 6.711A pdb=" N GLN G 315 " --> pdb=" O ILE G 309 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain 'A' and resid 494 through 499 removed outlier: 4.805A pdb=" N VAL C 608 " --> pdb=" O VAL A 36 " (cutoff:3.500A) removed outlier: 7.223A pdb=" N VAL A 38 " --> pdb=" O THR C 606 " (cutoff:3.500A) removed outlier: 7.143A pdb=" N THR C 606 " --> pdb=" O VAL A 38 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'A' and resid 45 through 47 removed outlier: 3.554A pdb=" N LYS A 487 " --> pdb=" O LEU A 226 " (cutoff:3.500A) Processing sheet with id=AB4, first strand: chain 'A' and resid 75 through 76 removed outlier: 3.934A pdb=" N VAL A 75 " --> pdb=" O CYS A 54 " (cutoff:3.500A) Processing sheet with id=AB5, first strand: chain 'A' and resid 91 through 93 removed outlier: 3.722A pdb=" N GLU A 91 " --> pdb=" O CYS A 239 " (cutoff:3.500A) removed outlier: 3.611A pdb=" N CYS A 239 " --> pdb=" O GLU A 91 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N PHE A 93 " --> pdb=" O GLY A 237 " (cutoff:3.500A) removed outlier: 3.729A pdb=" N GLY A 237 " --> pdb=" O PHE A 93 " (cutoff:3.500A) No H-bonds generated for sheet with id=AB5 Processing sheet with id=AB6, first strand: chain 'A' and resid 130 through 131 Processing sheet with id=AB7, first strand: chain 'A' and resid 181 through 183 Processing sheet with id=AB8, first strand: chain 'A' and resid 202 through 203 removed outlier: 7.225A pdb=" N THR A 202 " --> pdb=" O TYR A 435 " (cutoff:3.500A) Processing sheet with id=AB9, first strand: chain 'A' and resid 272 through 273 removed outlier: 3.558A pdb=" N VAL A 286 " --> pdb=" O LEU A 452 " (cutoff:3.500A) removed outlier: 7.448A pdb=" N ILE A 360 " --> pdb=" O PHE A 468 " (cutoff:3.500A) Processing sheet with id=AC1, first strand: chain 'A' and resid 374 through 378 removed outlier: 3.517A pdb=" N PHE A 376 " --> pdb=" O PHE A 383 " (cutoff:3.500A) removed outlier: 4.706A pdb=" N PHE A 382 " --> pdb=" O LYS A 421 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N LYS A 421 " --> pdb=" O PHE A 382 " (cutoff:3.500A) removed outlier: 3.716A pdb=" N VAL A 292 " --> pdb=" O ILE A 449 " (cutoff:3.500A) removed outlier: 3.784A pdb=" N ILE A 443 " --> pdb=" O ARG A 298 " (cutoff:3.500A) Processing sheet with id=AC2, first strand: chain 'A' and resid 301 through 312 removed outlier: 6.987A pdb=" N ASN A 301 " --> pdb=" O ILE A 322 " (cutoff:3.500A) removed outlier: 5.333A pdb=" N ILE A 322 " --> pdb=" O ASN A 301 " (cutoff:3.500A) removed outlier: 5.990A pdb=" N THR A 303 " --> pdb=" O GLY A 321 " (cutoff:3.500A) removed outlier: 6.710A pdb=" N GLN A 315 " --> pdb=" O ILE A 309 " (cutoff:3.500A) Processing sheet with id=AC3, first strand: chain 'D' and resid 494 through 499 removed outlier: 4.924A pdb=" N VAL E 608 " --> pdb=" O VAL D 36 " (cutoff:3.500A) removed outlier: 7.272A pdb=" N VAL D 38 " --> pdb=" O THR E 606 " (cutoff:3.500A) removed outlier: 7.196A pdb=" N THR E 606 " --> pdb=" O VAL D 38 " (cutoff:3.500A) Processing sheet with id=AC4, first strand: chain 'D' and resid 45 through 47 removed outlier: 3.553A pdb=" N LYS D 487 " --> pdb=" O LEU D 226 " (cutoff:3.500A) Processing sheet with id=AC5, first strand: chain 'D' and resid 75 through 76 removed outlier: 3.934A pdb=" N VAL D 75 " --> pdb=" O CYS D 54 " (cutoff:3.500A) Processing sheet with id=AC6, first strand: chain 'D' and resid 91 through 93 removed outlier: 3.723A pdb=" N GLU D 91 " --> pdb=" O CYS D 239 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N CYS D 239 " --> pdb=" O GLU D 91 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N PHE D 93 " --> pdb=" O GLY D 237 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N GLY D 237 " --> pdb=" O PHE D 93 " (cutoff:3.500A) No H-bonds generated for sheet with id=AC6 Processing sheet with id=AC7, first strand: chain 'D' and resid 130 through 131 Processing sheet with id=AC8, first strand: chain 'D' and resid 181 through 183 Processing sheet with id=AC9, first strand: chain 'D' and resid 202 through 203 removed outlier: 7.224A pdb=" N THR D 202 " --> pdb=" O TYR D 435 " (cutoff:3.500A) Processing sheet with id=AD1, first strand: chain 'D' and resid 272 through 273 removed outlier: 3.558A pdb=" N VAL D 286 " --> pdb=" O LEU D 452 " (cutoff:3.500A) removed outlier: 7.448A pdb=" N ILE D 360 " --> pdb=" O PHE D 468 " (cutoff:3.500A) Processing sheet with id=AD2, first strand: chain 'D' and resid 374 through 378 removed outlier: 3.518A pdb=" N PHE D 376 " --> pdb=" O PHE D 383 " (cutoff:3.500A) removed outlier: 4.706A pdb=" N PHE D 382 " --> pdb=" O LYS D 421 " (cutoff:3.500A) removed outlier: 3.564A pdb=" N LYS D 421 " --> pdb=" O PHE D 382 " (cutoff:3.500A) removed outlier: 3.717A pdb=" N VAL D 292 " --> pdb=" O ILE D 449 " (cutoff:3.500A) removed outlier: 3.785A pdb=" N ILE D 443 " --> pdb=" O ARG D 298 " (cutoff:3.500A) Processing sheet with id=AD3, first strand: chain 'D' and resid 301 through 312 removed outlier: 6.986A pdb=" N ASN D 301 " --> pdb=" O ILE D 322 " (cutoff:3.500A) removed outlier: 5.334A pdb=" N ILE D 322 " --> pdb=" O ASN D 301 " (cutoff:3.500A) removed outlier: 5.989A pdb=" N THR D 303 " --> pdb=" O GLY D 321 " (cutoff:3.500A) removed outlier: 6.711A pdb=" N GLN D 315 " --> pdb=" O ILE D 309 " (cutoff:3.500A) 381 hydrogen bonds defined for protein. 1044 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: 4.26 Time building geometry restraints manager: 7.33 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.22 - 1.36: 4532 1.36 - 1.49: 4010 1.49 - 1.62: 6164 1.62 - 1.75: 0 1.75 - 1.88: 132 Bond restraints: 14838 Sorted by residual: bond pdb=" C5 MAN U 4 " pdb=" O5 MAN U 4 " ideal model delta sigma weight residual 1.418 1.481 -0.063 2.00e-02 2.50e+03 9.90e+00 bond pdb=" C5 MAN M 4 " pdb=" O5 MAN M 4 " ideal model delta sigma weight residual 1.418 1.480 -0.062 2.00e-02 2.50e+03 9.71e+00 bond pdb=" C5 MAN c 4 " pdb=" O5 MAN c 4 " ideal model delta sigma weight residual 1.418 1.480 -0.062 2.00e-02 2.50e+03 9.54e+00 bond pdb=" C1 NAG G1442 " pdb=" O5 NAG G1442 " ideal model delta sigma weight residual 1.406 1.456 -0.050 2.00e-02 2.50e+03 6.36e+00 bond pdb=" C1 NAG D1442 " pdb=" O5 NAG D1442 " ideal model delta sigma weight residual 1.406 1.456 -0.050 2.00e-02 2.50e+03 6.24e+00 ... (remaining 14833 not shown) Histogram of bond angle deviations from ideal: 98.87 - 105.96: 277 105.96 - 113.05: 8728 113.05 - 120.14: 4989 120.14 - 127.23: 5946 127.23 - 134.32: 196 Bond angle restraints: 20136 Sorted by residual: angle pdb=" C TRP G 427 " pdb=" N GLN G 428 " pdb=" CA GLN G 428 " ideal model delta sigma weight residual 121.54 129.64 -8.10 1.91e+00 2.74e-01 1.80e+01 angle pdb=" C TRP D 427 " pdb=" N GLN D 428 " pdb=" CA GLN D 428 " ideal model delta sigma weight residual 121.54 129.56 -8.02 1.91e+00 2.74e-01 1.76e+01 angle pdb=" C TRP A 427 " pdb=" N GLN A 428 " pdb=" CA GLN A 428 " ideal model delta sigma weight residual 121.54 129.52 -7.98 1.91e+00 2.74e-01 1.75e+01 angle pdb=" C ASN D 386 " pdb=" N THR D 387 " pdb=" CA THR D 387 " ideal model delta sigma weight residual 122.61 128.52 -5.91 1.56e+00 4.11e-01 1.44e+01 angle pdb=" C ASN A 386 " pdb=" N THR A 387 " pdb=" CA THR A 387 " ideal model delta sigma weight residual 122.61 128.50 -5.89 1.56e+00 4.11e-01 1.43e+01 ... (remaining 20131 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 23.71: 9377 23.71 - 47.43: 619 47.43 - 71.14: 129 71.14 - 94.85: 18 94.85 - 118.56: 12 Dihedral angle restraints: 10155 sinusoidal: 5334 harmonic: 4821 Sorted by residual: dihedral pdb=" CB CYS G 228 " pdb=" SG CYS G 228 " pdb=" SG CYS G 239 " pdb=" CB CYS G 239 " ideal model delta sinusoidal sigma weight residual 93.00 152.78 -59.78 1 1.00e+01 1.00e-02 4.77e+01 dihedral pdb=" CB CYS D 228 " pdb=" SG CYS D 228 " pdb=" SG CYS D 239 " pdb=" CB CYS D 239 " ideal model delta sinusoidal sigma weight residual 93.00 152.76 -59.76 1 1.00e+01 1.00e-02 4.77e+01 dihedral pdb=" CB CYS A 228 " pdb=" SG CYS A 228 " pdb=" SG CYS A 239 " pdb=" CB CYS A 239 " ideal model delta sinusoidal sigma weight residual 93.00 152.75 -59.75 1 1.00e+01 1.00e-02 4.76e+01 ... (remaining 10152 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.090: 2195 0.090 - 0.180: 304 0.180 - 0.270: 33 0.270 - 0.360: 6 0.360 - 0.450: 15 Chirality restraints: 2553 Sorted by residual: chirality pdb=" C1 NAG A1088 " pdb=" ND2 ASN A 88 " pdb=" C2 NAG A1088 " pdb=" O5 NAG A1088 " both_signs ideal model delta sigma weight residual False -2.40 -1.95 -0.45 2.00e-01 2.50e+01 5.06e+00 chirality pdb=" C1 NAG D1088 " pdb=" ND2 ASN D 88 " pdb=" C2 NAG D1088 " pdb=" O5 NAG D1088 " both_signs ideal model delta sigma weight residual False -2.40 -1.95 -0.45 2.00e-01 2.50e+01 5.06e+00 chirality pdb=" C1 NAG G1088 " pdb=" ND2 ASN G 88 " pdb=" C2 NAG G1088 " pdb=" O5 NAG G1088 " both_signs ideal model delta sigma weight residual False -2.40 -1.96 -0.44 2.00e-01 2.50e+01 4.95e+00 ... (remaining 2550 not shown) Planarity restraints: 2496 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CA VAL A 245 " -0.008 2.00e-02 2.50e+03 1.61e-02 2.60e+00 pdb=" C VAL A 245 " 0.028 2.00e-02 2.50e+03 pdb=" O VAL A 245 " -0.011 2.00e-02 2.50e+03 pdb=" N GLN A 246 " -0.009 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA ARG D 171 " -0.008 2.00e-02 2.50e+03 1.61e-02 2.59e+00 pdb=" C ARG D 171 " 0.028 2.00e-02 2.50e+03 pdb=" O ARG D 171 " -0.011 2.00e-02 2.50e+03 pdb=" N GLU D 172 " -0.009 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA ARG G 171 " -0.008 2.00e-02 2.50e+03 1.60e-02 2.56e+00 pdb=" C ARG G 171 " 0.028 2.00e-02 2.50e+03 pdb=" O ARG G 171 " -0.011 2.00e-02 2.50e+03 pdb=" N GLU G 172 " -0.009 2.00e-02 2.50e+03 ... (remaining 2493 not shown) Histogram of nonbonded interaction distances: 2.30 - 2.82: 4364 2.82 - 3.34: 12263 3.34 - 3.86: 22752 3.86 - 4.38: 24118 4.38 - 4.90: 42790 Nonbonded interactions: 106287 Sorted by model distance: nonbonded pdb=" OG1 THR A 37 " pdb=" O CYS C 604 " model vdw 2.301 2.440 nonbonded pdb=" O THR G 450 " pdb=" OG1 THR G 450 " model vdw 2.304 2.440 nonbonded pdb=" O THR A 450 " pdb=" OG1 THR A 450 " model vdw 2.306 2.440 nonbonded pdb=" O THR D 450 " pdb=" OG1 THR D 450 " model vdw 2.306 2.440 nonbonded pdb=" OG1 THR G 37 " pdb=" O CYS B 604 " model vdw 2.309 2.440 ... (remaining 106282 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Found NCS groups: ncs_group { reference = chain 'A' selection = chain 'D' selection = chain 'G' } ncs_group { reference = chain 'B' selection = chain 'C' selection = chain 'E' } ncs_group { reference = chain 'F' selection = chain 'H' selection = chain 'I' selection = chain 'J' selection = chain 'K' selection = chain 'L' selection = chain 'N' selection = chain 'O' selection = chain 'P' selection = chain 'Q' selection = chain 'R' selection = chain 'S' selection = chain 'T' selection = chain 'V' selection = chain 'W' selection = chain 'X' selection = chain 'Y' selection = chain 'Z' selection = chain 'a' selection = chain 'b' selection = chain 'd' } ncs_group { reference = chain 'M' selection = chain 'U' selection = chain 'c' } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as group one per residue Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 2.290 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: 7.790 Check model and map are aligned: 0.250 Set scattering table: 0.140 Process input model: 40.110 Find NCS groups from input model: 0.980 Set up NCS constraints: 0.220 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: 0.000 Load rotamer database and sin/cos tables:3.000 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 54.800 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8025 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 0.076 14838 Z= 0.441 Angle : 0.931 9.756 20136 Z= 0.455 Chirality : 0.068 0.450 2553 Planarity : 0.005 0.039 2433 Dihedral : 15.783 118.563 6930 Min Nonbonded Distance : 2.301 Molprobity Statistics. All-atom Clashscore : 4.29 Ramachandran Plot: Outliers : 0.00 % Allowed : 7.76 % Favored : 92.24 % Rotamer: Outliers : 0.40 % Allowed : 8.20 % Favored : 91.40 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -4.95 (0.15), residues: 1623 helix: -3.68 (0.15), residues: 330 sheet: -2.87 (0.20), residues: 453 loop : -3.37 (0.16), residues: 840 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.002 TRP A 45 HIS 0.004 0.001 HIS A 330 PHE 0.016 0.002 PHE D 317 TYR 0.009 0.001 TYR A 191 ARG 0.002 0.000 ARG D 171 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3246 Ramachandran restraints generated. 1623 Oldfield, 0 Emsley, 1623 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3246 Ramachandran restraints generated. 1623 Oldfield, 0 Emsley, 1623 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 117 residues out of total 1488 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 6 poor density : 111 time to evaluate : 1.858 Fit side-chains revert: symmetry clash REVERT: B 575 GLN cc_start: 0.8867 (tt0) cc_final: 0.8496 (tm-30) REVERT: B 626 MET cc_start: 0.8388 (tpp) cc_final: 0.8132 (tpp) REVERT: A 104 MET cc_start: 0.8825 (ttt) cc_final: 0.8605 (ttt) REVERT: C 575 GLN cc_start: 0.8662 (tt0) cc_final: 0.8429 (tm-30) REVERT: C 603 ILE cc_start: 0.9252 (mt) cc_final: 0.8984 (mp) REVERT: C 634 GLU cc_start: 0.8834 (mp0) cc_final: 0.8501 (mp0) REVERT: C 635 ILE cc_start: 0.9143 (tp) cc_final: 0.8822 (tp) REVERT: D 104 MET cc_start: 0.9008 (ttt) cc_final: 0.8785 (ttt) REVERT: D 195 ASN cc_start: 0.8541 (p0) cc_final: 0.8148 (p0) REVERT: D 449 ILE cc_start: 0.8211 (mt) cc_final: 0.7959 (pt) REVERT: E 575 GLN cc_start: 0.8765 (tt0) cc_final: 0.8384 (tm-30) REVERT: E 603 ILE cc_start: 0.9057 (mt) cc_final: 0.8710 (mp) REVERT: E 626 MET cc_start: 0.8504 (tpp) cc_final: 0.8191 (tpp) REVERT: E 654 GLU cc_start: 0.8739 (mm-30) cc_final: 0.8498 (mm-30) outliers start: 6 outliers final: 3 residues processed: 117 average time/residue: 0.3043 time to fit residues: 50.7065 Evaluate side-chains 73 residues out of total 1488 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 3 poor density : 70 time to evaluate : 1.484 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 513 VAL Chi-restraints excluded: chain C residue 513 VAL Chi-restraints excluded: chain E residue 513 VAL Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 165 random chunks: chunk 139 optimal weight: 0.9990 chunk 125 optimal weight: 3.9990 chunk 69 optimal weight: 4.9990 chunk 42 optimal weight: 0.9980 chunk 84 optimal weight: 0.9980 chunk 66 optimal weight: 3.9990 chunk 129 optimal weight: 1.9990 chunk 50 optimal weight: 0.4980 chunk 78 optimal weight: 4.9990 chunk 96 optimal weight: 0.9990 chunk 149 optimal weight: 4.9990 overall best weight: 0.8984 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8003 moved from start: 0.1127 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.034 14838 Z= 0.178 Angle : 0.632 10.372 20136 Z= 0.299 Chirality : 0.052 0.438 2553 Planarity : 0.003 0.029 2433 Dihedral : 12.684 101.197 3768 Min Nonbonded Distance : 2.230 Molprobity Statistics. All-atom Clashscore : 6.14 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.79 % Favored : 94.21 % Rotamer: Outliers : 1.08 % Allowed : 12.03 % Favored : 86.90 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -4.05 (0.17), residues: 1623 helix: -2.06 (0.22), residues: 348 sheet: -2.63 (0.20), residues: 450 loop : -3.00 (0.18), residues: 825 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.007 0.001 TRP D 427 HIS 0.003 0.001 HIS G 105 PHE 0.011 0.001 PHE E 651 TYR 0.008 0.001 TYR G 223 ARG 0.003 0.000 ARG D 432 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3246 Ramachandran restraints generated. 1623 Oldfield, 0 Emsley, 1623 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3246 Ramachandran restraints generated. 1623 Oldfield, 0 Emsley, 1623 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 96 residues out of total 1488 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 16 poor density : 80 time to evaluate : 1.763 Fit side-chains revert: symmetry clash REVERT: B 575 GLN cc_start: 0.8829 (tt0) cc_final: 0.8429 (tm-30) REVERT: B 626 MET cc_start: 0.8460 (tpp) cc_final: 0.8116 (tpp) REVERT: B 634 GLU cc_start: 0.8950 (mp0) cc_final: 0.8592 (mp0) REVERT: A 104 MET cc_start: 0.8737 (ttt) cc_final: 0.8522 (ttt) REVERT: C 575 GLN cc_start: 0.8665 (tt0) cc_final: 0.8413 (tm-30) REVERT: C 634 GLU cc_start: 0.8753 (mp0) cc_final: 0.8426 (mp0) REVERT: D 195 ASN cc_start: 0.8491 (p0) cc_final: 0.8225 (p0) REVERT: E 575 GLN cc_start: 0.8743 (tt0) cc_final: 0.8390 (tm-30) REVERT: E 626 MET cc_start: 0.8499 (tpp) cc_final: 0.7949 (tpp) REVERT: E 634 GLU cc_start: 0.9012 (mp0) cc_final: 0.8500 (mp0) outliers start: 16 outliers final: 9 residues processed: 93 average time/residue: 0.2558 time to fit residues: 36.6754 Evaluate side-chains 78 residues out of total 1488 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 9 poor density : 69 time to evaluate : 1.767 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain G residue 434 MET Chi-restraints excluded: chain B residue 513 VAL Chi-restraints excluded: chain B residue 660 ASN Chi-restraints excluded: chain C residue 513 VAL Chi-restraints excluded: chain C residue 620 ASN Chi-restraints excluded: chain C residue 660 ASN Chi-restraints excluded: chain D residue 52 LEU Chi-restraints excluded: chain E residue 513 VAL Chi-restraints excluded: chain E residue 659 ASP Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 165 random chunks: chunk 83 optimal weight: 2.9990 chunk 46 optimal weight: 0.0770 chunk 124 optimal weight: 1.9990 chunk 102 optimal weight: 3.9990 chunk 41 optimal weight: 0.9990 chunk 150 optimal weight: 6.9990 chunk 162 optimal weight: 7.9990 chunk 133 optimal weight: 3.9990 chunk 148 optimal weight: 4.9990 chunk 51 optimal weight: 2.9990 chunk 120 optimal weight: 6.9990 overall best weight: 1.8146 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8055 moved from start: 0.1539 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.042 14838 Z= 0.279 Angle : 0.671 10.457 20136 Z= 0.319 Chirality : 0.052 0.388 2553 Planarity : 0.003 0.031 2433 Dihedral : 11.657 90.821 3768 Min Nonbonded Distance : 2.224 Molprobity Statistics. All-atom Clashscore : 7.54 Ramachandran Plot: Outliers : 0.00 % Allowed : 8.01 % Favored : 91.99 % Rotamer: Outliers : 1.81 % Allowed : 14.72 % Favored : 83.47 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % 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: -3.46 (0.18), residues: 1623 helix: -0.95 (0.26), residues: 348 sheet: -2.56 (0.20), residues: 444 loop : -2.75 (0.19), residues: 831 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP A 112 HIS 0.006 0.001 HIS A 330 PHE 0.013 0.002 PHE A 382 TYR 0.008 0.001 TYR D 223 ARG 0.002 0.000 ARG D 476 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3246 Ramachandran restraints generated. 1623 Oldfield, 0 Emsley, 1623 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3246 Ramachandran restraints generated. 1623 Oldfield, 0 Emsley, 1623 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 106 residues out of total 1488 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 27 poor density : 79 time to evaluate : 1.753 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: B 575 GLN cc_start: 0.8879 (tt0) cc_final: 0.8445 (tm-30) REVERT: B 626 MET cc_start: 0.8315 (tpp) cc_final: 0.7938 (tpp) REVERT: B 634 GLU cc_start: 0.8935 (mp0) cc_final: 0.8464 (mp0) REVERT: C 634 GLU cc_start: 0.8712 (mp0) cc_final: 0.8382 (mp0) REVERT: C 654 GLU cc_start: 0.8524 (mm-30) cc_final: 0.8295 (mm-30) REVERT: D 195 ASN cc_start: 0.8572 (p0) cc_final: 0.8340 (p0) REVERT: E 575 GLN cc_start: 0.8785 (tt0) cc_final: 0.8424 (tm-30) REVERT: E 626 MET cc_start: 0.8523 (tpp) cc_final: 0.8147 (tpp) REVERT: E 634 GLU cc_start: 0.8949 (mp0) cc_final: 0.8411 (mp0) outliers start: 27 outliers final: 17 residues processed: 104 average time/residue: 0.2496 time to fit residues: 40.5099 Evaluate side-chains 83 residues out of total 1488 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 17 poor density : 66 time to evaluate : 1.643 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain G residue 85 VAL Chi-restraints excluded: chain G residue 89 VAL Chi-restraints excluded: chain G residue 248 THR Chi-restraints excluded: chain B residue 513 VAL Chi-restraints excluded: chain B residue 660 ASN Chi-restraints excluded: chain A residue 52 LEU Chi-restraints excluded: chain A residue 85 VAL Chi-restraints excluded: chain A residue 89 VAL Chi-restraints excluded: chain C residue 513 VAL Chi-restraints excluded: chain C residue 660 ASN Chi-restraints excluded: chain D residue 52 LEU Chi-restraints excluded: chain D residue 85 VAL Chi-restraints excluded: chain D residue 89 VAL Chi-restraints excluded: chain D residue 248 THR Chi-restraints excluded: chain D residue 434 MET Chi-restraints excluded: chain E residue 513 VAL Chi-restraints excluded: chain E residue 659 ASP Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 165 random chunks: chunk 148 optimal weight: 3.9990 chunk 112 optimal weight: 9.9990 chunk 77 optimal weight: 6.9990 chunk 16 optimal weight: 3.9990 chunk 71 optimal weight: 1.9990 chunk 100 optimal weight: 10.0000 chunk 150 optimal weight: 3.9990 chunk 159 optimal weight: 3.9990 chunk 78 optimal weight: 4.9990 chunk 142 optimal weight: 1.9990 chunk 42 optimal weight: 5.9990 overall best weight: 3.1990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8113 moved from start: 0.2040 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.068 14838 Z= 0.435 Angle : 0.765 11.013 20136 Z= 0.366 Chirality : 0.054 0.409 2553 Planarity : 0.004 0.037 2433 Dihedral : 11.448 86.787 3768 Min Nonbonded Distance : 2.177 Molprobity Statistics. All-atom Clashscore : 9.66 Ramachandran Plot: Outliers : 0.00 % Allowed : 8.93 % Favored : 91.07 % Rotamer: Outliers : 3.09 % Allowed : 17.14 % Favored : 79.77 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % 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: -3.22 (0.19), residues: 1623 helix: -0.38 (0.28), residues: 348 sheet: -2.51 (0.20), residues: 450 loop : -2.72 (0.19), residues: 825 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.002 TRP A 112 HIS 0.009 0.002 HIS A 330 PHE 0.017 0.002 PHE D 93 TYR 0.011 0.001 TYR D 223 ARG 0.006 0.001 ARG C 579 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3246 Ramachandran restraints generated. 1623 Oldfield, 0 Emsley, 1623 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3246 Ramachandran restraints generated. 1623 Oldfield, 0 Emsley, 1623 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 112 residues out of total 1488 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 46 poor density : 66 time to evaluate : 1.769 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 575 GLN cc_start: 0.8883 (tt0) cc_final: 0.8492 (tm-30) REVERT: B 626 MET cc_start: 0.8550 (tpp) cc_final: 0.8183 (tpp) REVERT: B 634 GLU cc_start: 0.8927 (mp0) cc_final: 0.8440 (mp0) REVERT: C 634 GLU cc_start: 0.8693 (mp0) cc_final: 0.8302 (mp0) REVERT: E 575 GLN cc_start: 0.8831 (tt0) cc_final: 0.8453 (tm-30) REVERT: E 626 MET cc_start: 0.8618 (tpp) cc_final: 0.8290 (tpp) REVERT: E 634 GLU cc_start: 0.8961 (mp0) cc_final: 0.8401 (mp0) outliers start: 46 outliers final: 37 residues processed: 110 average time/residue: 0.2765 time to fit residues: 47.9997 Evaluate side-chains 96 residues out of total 1488 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 37 poor density : 59 time to evaluate : 1.739 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain G residue 42 VAL Chi-restraints excluded: chain G residue 54 CYS Chi-restraints excluded: chain G residue 85 VAL Chi-restraints excluded: chain G residue 88 ASN Chi-restraints excluded: chain G residue 89 VAL Chi-restraints excluded: chain G residue 201 ILE Chi-restraints excluded: chain G residue 205 CYS Chi-restraints excluded: chain G residue 372 THR Chi-restraints excluded: chain G residue 488 VAL Chi-restraints excluded: chain B residue 513 VAL Chi-restraints excluded: chain B residue 660 ASN Chi-restraints excluded: chain A residue 38 VAL Chi-restraints excluded: chain A residue 42 VAL Chi-restraints excluded: chain A residue 47 GLU Chi-restraints excluded: chain A residue 52 LEU Chi-restraints excluded: chain A residue 85 VAL Chi-restraints excluded: chain A residue 89 VAL Chi-restraints excluded: chain A residue 201 ILE Chi-restraints excluded: chain A residue 205 CYS Chi-restraints excluded: chain A residue 248 THR Chi-restraints excluded: chain A residue 372 THR Chi-restraints excluded: chain A residue 488 VAL Chi-restraints excluded: chain C residue 513 VAL Chi-restraints excluded: chain C residue 620 ASN Chi-restraints excluded: chain C residue 627 THR Chi-restraints excluded: chain C residue 660 ASN Chi-restraints excluded: chain D residue 42 VAL Chi-restraints excluded: chain D residue 52 LEU Chi-restraints excluded: chain D residue 54 CYS Chi-restraints excluded: chain D residue 85 VAL Chi-restraints excluded: chain D residue 89 VAL Chi-restraints excluded: chain D residue 201 ILE Chi-restraints excluded: chain D residue 205 CYS Chi-restraints excluded: chain D residue 372 THR Chi-restraints excluded: chain D residue 488 VAL Chi-restraints excluded: chain E residue 513 VAL Chi-restraints excluded: chain E residue 659 ASP Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 165 random chunks: chunk 132 optimal weight: 2.9990 chunk 90 optimal weight: 0.9980 chunk 2 optimal weight: 10.0000 chunk 118 optimal weight: 10.0000 chunk 65 optimal weight: 2.9990 chunk 136 optimal weight: 2.9990 chunk 110 optimal weight: 4.9990 chunk 0 optimal weight: 4.9990 chunk 81 optimal weight: 2.9990 chunk 143 optimal weight: 0.4980 chunk 40 optimal weight: 2.9990 overall best weight: 2.0986 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: G 374 HIS A 374 HIS D 374 HIS Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8091 moved from start: 0.2156 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.047 14838 Z= 0.300 Angle : 0.680 10.599 20136 Z= 0.321 Chirality : 0.053 0.424 2553 Planarity : 0.003 0.036 2433 Dihedral : 10.859 82.200 3768 Min Nonbonded Distance : 2.201 Molprobity Statistics. All-atom Clashscore : 9.11 Ramachandran Plot: Outliers : 0.00 % Allowed : 7.39 % Favored : 92.61 % Rotamer: Outliers : 3.70 % Allowed : 18.55 % Favored : 77.76 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.06 % 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: -2.97 (0.19), residues: 1623 helix: -0.01 (0.29), residues: 348 sheet: -2.38 (0.21), residues: 456 loop : -2.62 (0.20), residues: 819 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP B 631 HIS 0.008 0.001 HIS D 105 PHE 0.013 0.002 PHE A 317 TYR 0.007 0.001 TYR D 223 ARG 0.003 0.000 ARG A 298 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3246 Ramachandran restraints generated. 1623 Oldfield, 0 Emsley, 1623 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3246 Ramachandran restraints generated. 1623 Oldfield, 0 Emsley, 1623 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 120 residues out of total 1488 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 55 poor density : 65 time to evaluate : 1.702 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: G 217 TYR cc_start: 0.8249 (OUTLIER) cc_final: 0.7744 (m-10) REVERT: G 426 MET cc_start: 0.8279 (ttp) cc_final: 0.7890 (ttp) REVERT: B 575 GLN cc_start: 0.8850 (tt0) cc_final: 0.8417 (tm-30) REVERT: B 626 MET cc_start: 0.8556 (tpp) cc_final: 0.8164 (tpp) REVERT: B 634 GLU cc_start: 0.8929 (mp0) cc_final: 0.8415 (mp0) REVERT: C 634 GLU cc_start: 0.8658 (mp0) cc_final: 0.8357 (mp0) REVERT: E 575 GLN cc_start: 0.8793 (tt0) cc_final: 0.8373 (tm-30) REVERT: E 626 MET cc_start: 0.8672 (tpp) cc_final: 0.8370 (tpp) REVERT: E 634 GLU cc_start: 0.8934 (mp0) cc_final: 0.8351 (mp0) outliers start: 55 outliers final: 39 residues processed: 118 average time/residue: 0.2249 time to fit residues: 41.7846 Evaluate side-chains 100 residues out of total 1488 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 40 poor density : 60 time to evaluate : 1.543 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain G residue 38 VAL Chi-restraints excluded: chain G residue 54 CYS Chi-restraints excluded: chain G residue 85 VAL Chi-restraints excluded: chain G residue 88 ASN Chi-restraints excluded: chain G residue 89 VAL Chi-restraints excluded: chain G residue 108 ILE Chi-restraints excluded: chain G residue 201 ILE Chi-restraints excluded: chain G residue 205 CYS Chi-restraints excluded: chain G residue 217 TYR Chi-restraints excluded: chain G residue 248 THR Chi-restraints excluded: chain G residue 372 THR Chi-restraints excluded: chain G residue 374 HIS Chi-restraints excluded: chain G residue 488 VAL Chi-restraints excluded: chain B residue 513 VAL Chi-restraints excluded: chain B residue 660 ASN Chi-restraints excluded: chain A residue 42 VAL Chi-restraints excluded: chain A residue 47 GLU Chi-restraints excluded: chain A residue 52 LEU Chi-restraints excluded: chain A residue 54 CYS Chi-restraints excluded: chain A residue 85 VAL Chi-restraints excluded: chain A residue 88 ASN Chi-restraints excluded: chain A residue 89 VAL Chi-restraints excluded: chain A residue 248 THR Chi-restraints excluded: chain A residue 374 HIS Chi-restraints excluded: chain A residue 488 VAL Chi-restraints excluded: chain C residue 513 VAL Chi-restraints excluded: chain C residue 627 THR Chi-restraints excluded: chain C residue 660 ASN Chi-restraints excluded: chain D residue 42 VAL Chi-restraints excluded: chain D residue 52 LEU Chi-restraints excluded: chain D residue 85 VAL Chi-restraints excluded: chain D residue 88 ASN Chi-restraints excluded: chain D residue 89 VAL Chi-restraints excluded: chain D residue 205 CYS Chi-restraints excluded: chain D residue 248 THR Chi-restraints excluded: chain D residue 372 THR Chi-restraints excluded: chain D residue 374 HIS Chi-restraints excluded: chain D residue 434 MET Chi-restraints excluded: chain E residue 513 VAL Chi-restraints excluded: chain E residue 659 ASP Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 165 random chunks: chunk 53 optimal weight: 0.9980 chunk 143 optimal weight: 3.9990 chunk 31 optimal weight: 5.9990 chunk 93 optimal weight: 3.9990 chunk 39 optimal weight: 0.3980 chunk 159 optimal weight: 0.9990 chunk 132 optimal weight: 0.0770 chunk 73 optimal weight: 5.9990 chunk 13 optimal weight: 0.5980 chunk 52 optimal weight: 5.9990 chunk 83 optimal weight: 0.9980 overall best weight: 0.6138 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: G 374 HIS A 374 HIS A 425 ASN D 374 HIS Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8051 moved from start: 0.2213 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.038 14838 Z= 0.164 Angle : 0.631 10.276 20136 Z= 0.294 Chirality : 0.051 0.422 2553 Planarity : 0.003 0.033 2433 Dihedral : 10.277 76.503 3768 Min Nonbonded Distance : 2.192 Molprobity Statistics. All-atom Clashscore : 8.37 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.10 % Favored : 93.90 % Rotamer: Outliers : 2.82 % Allowed : 19.96 % Favored : 77.22 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.70 (0.20), residues: 1623 helix: 0.26 (0.29), residues: 348 sheet: -2.11 (0.22), residues: 435 loop : -2.55 (0.19), residues: 840 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRP B 631 HIS 0.012 0.001 HIS A 374 PHE 0.010 0.001 PHE G 317 TYR 0.006 0.001 TYR D 486 ARG 0.002 0.000 ARG B 633 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3246 Ramachandran restraints generated. 1623 Oldfield, 0 Emsley, 1623 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3246 Ramachandran restraints generated. 1623 Oldfield, 0 Emsley, 1623 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 109 residues out of total 1488 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 42 poor density : 67 time to evaluate : 1.756 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: G 217 TYR cc_start: 0.8031 (OUTLIER) cc_final: 0.7581 (m-10) REVERT: G 426 MET cc_start: 0.8235 (ttp) cc_final: 0.7849 (ttp) REVERT: B 575 GLN cc_start: 0.8820 (tt0) cc_final: 0.8327 (tm-30) REVERT: B 626 MET cc_start: 0.8507 (tpp) cc_final: 0.8112 (tpp) REVERT: B 634 GLU cc_start: 0.8870 (mp0) cc_final: 0.8404 (mp0) REVERT: B 647 GLU cc_start: 0.8833 (tm-30) cc_final: 0.8548 (tm-30) REVERT: C 634 GLU cc_start: 0.8631 (mp0) cc_final: 0.8352 (mp0) REVERT: E 575 GLN cc_start: 0.8755 (tt0) cc_final: 0.8357 (tm-30) REVERT: E 626 MET cc_start: 0.8609 (tpp) cc_final: 0.8254 (tpp) REVERT: E 634 GLU cc_start: 0.8893 (mp0) cc_final: 0.8379 (mp0) outliers start: 42 outliers final: 33 residues processed: 107 average time/residue: 0.2322 time to fit residues: 39.3704 Evaluate side-chains 96 residues out of total 1488 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 34 poor density : 62 time to evaluate : 1.731 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain G residue 38 VAL Chi-restraints excluded: chain G residue 54 CYS Chi-restraints excluded: chain G residue 85 VAL Chi-restraints excluded: chain G residue 205 CYS Chi-restraints excluded: chain G residue 217 TYR Chi-restraints excluded: chain G residue 247 CYS Chi-restraints excluded: chain G residue 248 THR Chi-restraints excluded: chain G residue 488 VAL Chi-restraints excluded: chain B residue 513 VAL Chi-restraints excluded: chain B residue 660 ASN Chi-restraints excluded: chain A residue 47 GLU Chi-restraints excluded: chain A residue 52 LEU Chi-restraints excluded: chain A residue 54 CYS Chi-restraints excluded: chain A residue 85 VAL Chi-restraints excluded: chain A residue 88 ASN Chi-restraints excluded: chain A residue 205 CYS Chi-restraints excluded: chain A residue 248 THR Chi-restraints excluded: chain A residue 369 LEU Chi-restraints excluded: chain A residue 425 ASN Chi-restraints excluded: chain A residue 488 VAL Chi-restraints excluded: chain C residue 513 VAL Chi-restraints excluded: chain C residue 627 THR Chi-restraints excluded: chain C residue 660 ASN Chi-restraints excluded: chain D residue 52 LEU Chi-restraints excluded: chain D residue 54 CYS Chi-restraints excluded: chain D residue 85 VAL Chi-restraints excluded: chain D residue 88 ASN Chi-restraints excluded: chain D residue 205 CYS Chi-restraints excluded: chain D residue 247 CYS Chi-restraints excluded: chain D residue 248 THR Chi-restraints excluded: chain D residue 430 VAL Chi-restraints excluded: chain D residue 434 MET Chi-restraints excluded: chain E residue 513 VAL Chi-restraints excluded: chain E residue 659 ASP Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 165 random chunks: chunk 153 optimal weight: 7.9990 chunk 17 optimal weight: 5.9990 chunk 90 optimal weight: 0.9980 chunk 116 optimal weight: 5.9990 chunk 134 optimal weight: 5.9990 chunk 89 optimal weight: 2.9990 chunk 159 optimal weight: 4.9990 chunk 99 optimal weight: 3.9990 chunk 96 optimal weight: 2.9990 chunk 73 optimal weight: 6.9990 chunk 98 optimal weight: 0.5980 overall best weight: 2.3186 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: G 374 HIS A 374 HIS D 374 HIS Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8092 moved from start: 0.2326 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.047 14838 Z= 0.321 Angle : 0.682 10.654 20136 Z= 0.321 Chirality : 0.052 0.409 2553 Planarity : 0.003 0.039 2433 Dihedral : 10.309 74.425 3768 Min Nonbonded Distance : 2.198 Molprobity Statistics. All-atom Clashscore : 9.45 Ramachandran Plot: Outliers : 0.00 % Allowed : 8.63 % Favored : 91.37 % Rotamer: Outliers : 3.43 % Allowed : 20.09 % Favored : 76.48 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.06 % 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: -2.57 (0.20), residues: 1623 helix: 0.63 (0.30), residues: 330 sheet: -2.14 (0.22), residues: 435 loop : -2.47 (0.19), residues: 858 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP D 427 HIS 0.005 0.001 HIS A 330 PHE 0.013 0.002 PHE G 317 TYR 0.007 0.001 TYR A 223 ARG 0.003 0.000 ARG A 298 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3246 Ramachandran restraints generated. 1623 Oldfield, 0 Emsley, 1623 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3246 Ramachandran restraints generated. 1623 Oldfield, 0 Emsley, 1623 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 111 residues out of total 1488 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 51 poor density : 60 time to evaluate : 1.523 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: G 217 TYR cc_start: 0.8145 (OUTLIER) cc_final: 0.7670 (m-10) REVERT: G 426 MET cc_start: 0.8247 (ttp) cc_final: 0.7869 (ttp) REVERT: B 575 GLN cc_start: 0.8863 (tt0) cc_final: 0.8420 (tm-30) REVERT: B 626 MET cc_start: 0.8572 (tpp) cc_final: 0.8100 (tpp) REVERT: B 634 GLU cc_start: 0.8895 (mp0) cc_final: 0.8463 (mp0) REVERT: A 426 MET cc_start: 0.8301 (ttp) cc_final: 0.8046 (ttp) REVERT: C 634 GLU cc_start: 0.8744 (mp0) cc_final: 0.8405 (mp0) REVERT: E 575 GLN cc_start: 0.8785 (tt0) cc_final: 0.8397 (tm-30) REVERT: E 626 MET cc_start: 0.8699 (tpp) cc_final: 0.8388 (tpp) REVERT: E 634 GLU cc_start: 0.8895 (mp0) cc_final: 0.8338 (mp0) outliers start: 51 outliers final: 46 residues processed: 110 average time/residue: 0.2229 time to fit residues: 38.7075 Evaluate side-chains 105 residues out of total 1488 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 47 poor density : 58 time to evaluate : 1.511 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain G residue 38 VAL Chi-restraints excluded: chain G residue 54 CYS Chi-restraints excluded: chain G residue 85 VAL Chi-restraints excluded: chain G residue 88 ASN Chi-restraints excluded: chain G residue 201 ILE Chi-restraints excluded: chain G residue 205 CYS Chi-restraints excluded: chain G residue 217 TYR Chi-restraints excluded: chain G residue 247 CYS Chi-restraints excluded: chain G residue 248 THR Chi-restraints excluded: chain G residue 369 LEU Chi-restraints excluded: chain G residue 374 HIS Chi-restraints excluded: chain G residue 430 VAL Chi-restraints excluded: chain G residue 488 VAL Chi-restraints excluded: chain B residue 513 VAL Chi-restraints excluded: chain B residue 660 ASN Chi-restraints excluded: chain A residue 38 VAL Chi-restraints excluded: chain A residue 42 VAL Chi-restraints excluded: chain A residue 47 GLU Chi-restraints excluded: chain A residue 52 LEU Chi-restraints excluded: chain A residue 54 CYS Chi-restraints excluded: chain A residue 85 VAL Chi-restraints excluded: chain A residue 88 ASN Chi-restraints excluded: chain A residue 205 CYS Chi-restraints excluded: chain A residue 247 CYS Chi-restraints excluded: chain A residue 248 THR Chi-restraints excluded: chain A residue 369 LEU Chi-restraints excluded: chain A residue 372 THR Chi-restraints excluded: chain A residue 374 HIS Chi-restraints excluded: chain A residue 425 ASN Chi-restraints excluded: chain A residue 430 VAL Chi-restraints excluded: chain A residue 488 VAL Chi-restraints excluded: chain C residue 513 VAL Chi-restraints excluded: chain C residue 627 THR Chi-restraints excluded: chain C residue 660 ASN Chi-restraints excluded: chain D residue 38 VAL Chi-restraints excluded: chain D residue 42 VAL Chi-restraints excluded: chain D residue 51 THR Chi-restraints excluded: chain D residue 52 LEU Chi-restraints excluded: chain D residue 54 CYS Chi-restraints excluded: chain D residue 85 VAL Chi-restraints excluded: chain D residue 88 ASN Chi-restraints excluded: chain D residue 205 CYS Chi-restraints excluded: chain D residue 247 CYS Chi-restraints excluded: chain D residue 248 THR Chi-restraints excluded: chain D residue 430 VAL Chi-restraints excluded: chain E residue 513 VAL Chi-restraints excluded: chain E residue 659 ASP Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 165 random chunks: chunk 63 optimal weight: 2.9990 chunk 94 optimal weight: 4.9990 chunk 47 optimal weight: 4.9990 chunk 31 optimal weight: 4.9990 chunk 30 optimal weight: 3.9990 chunk 101 optimal weight: 3.9990 chunk 108 optimal weight: 2.9990 chunk 78 optimal weight: 3.9990 chunk 14 optimal weight: 0.8980 chunk 125 optimal weight: 2.9990 chunk 144 optimal weight: 2.9990 overall best weight: 2.5788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: G 374 HIS ** A 374 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 425 ASN D 374 HIS Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8100 moved from start: 0.2422 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.055 14838 Z= 0.353 Angle : 0.698 10.692 20136 Z= 0.330 Chirality : 0.053 0.418 2553 Planarity : 0.003 0.037 2433 Dihedral : 10.326 73.496 3768 Min Nonbonded Distance : 2.187 Molprobity Statistics. All-atom Clashscore : 9.84 Ramachandran Plot: Outliers : 0.00 % Allowed : 8.56 % Favored : 91.44 % Rotamer: Outliers : 3.83 % Allowed : 20.03 % Favored : 76.14 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.06 % 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: -2.52 (0.20), residues: 1623 helix: 0.74 (0.31), residues: 324 sheet: -2.20 (0.22), residues: 456 loop : -2.38 (0.20), residues: 843 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP C 623 HIS 0.011 0.001 HIS G 374 PHE 0.014 0.002 PHE G 317 TYR 0.008 0.001 TYR D 223 ARG 0.003 0.000 ARG A 298 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3246 Ramachandran restraints generated. 1623 Oldfield, 0 Emsley, 1623 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3246 Ramachandran restraints generated. 1623 Oldfield, 0 Emsley, 1623 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 116 residues out of total 1488 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 57 poor density : 59 time to evaluate : 1.892 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: G 217 TYR cc_start: 0.8201 (OUTLIER) cc_final: 0.7734 (m-10) REVERT: G 426 MET cc_start: 0.8304 (ttp) cc_final: 0.7873 (ttp) REVERT: B 575 GLN cc_start: 0.8857 (tt0) cc_final: 0.8440 (tm-30) REVERT: B 626 MET cc_start: 0.8640 (tpp) cc_final: 0.8229 (tpp) REVERT: B 634 GLU cc_start: 0.8931 (mp0) cc_final: 0.8403 (mp0) REVERT: A 426 MET cc_start: 0.8247 (ttp) cc_final: 0.8018 (ttp) REVERT: C 634 GLU cc_start: 0.8741 (mp0) cc_final: 0.8432 (mp0) REVERT: E 575 GLN cc_start: 0.8795 (tt0) cc_final: 0.8399 (tm-30) REVERT: E 626 MET cc_start: 0.8722 (tpp) cc_final: 0.8310 (tpp) REVERT: E 633 ARG cc_start: 0.9038 (mmm-85) cc_final: 0.8656 (mtm110) REVERT: E 634 GLU cc_start: 0.8863 (mp0) cc_final: 0.8085 (mp0) outliers start: 57 outliers final: 52 residues processed: 115 average time/residue: 0.2270 time to fit residues: 41.5679 Evaluate side-chains 109 residues out of total 1488 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 53 poor density : 56 time to evaluate : 1.699 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain G residue 38 VAL Chi-restraints excluded: chain G residue 54 CYS Chi-restraints excluded: chain G residue 85 VAL Chi-restraints excluded: chain G residue 88 ASN Chi-restraints excluded: chain G residue 89 VAL Chi-restraints excluded: chain G residue 108 ILE Chi-restraints excluded: chain G residue 201 ILE Chi-restraints excluded: chain G residue 205 CYS Chi-restraints excluded: chain G residue 217 TYR Chi-restraints excluded: chain G residue 234 ASN Chi-restraints excluded: chain G residue 247 CYS Chi-restraints excluded: chain G residue 248 THR Chi-restraints excluded: chain G residue 369 LEU Chi-restraints excluded: chain G residue 374 HIS Chi-restraints excluded: chain G residue 430 VAL Chi-restraints excluded: chain B residue 513 VAL Chi-restraints excluded: chain B residue 660 ASN Chi-restraints excluded: chain A residue 38 VAL Chi-restraints excluded: chain A residue 42 VAL Chi-restraints excluded: chain A residue 47 GLU Chi-restraints excluded: chain A residue 52 LEU Chi-restraints excluded: chain A residue 54 CYS Chi-restraints excluded: chain A residue 85 VAL Chi-restraints excluded: chain A residue 88 ASN Chi-restraints excluded: chain A residue 89 VAL Chi-restraints excluded: chain A residue 202 THR Chi-restraints excluded: chain A residue 205 CYS Chi-restraints excluded: chain A residue 247 CYS Chi-restraints excluded: chain A residue 248 THR Chi-restraints excluded: chain A residue 369 LEU Chi-restraints excluded: chain A residue 372 THR Chi-restraints excluded: chain A residue 374 HIS Chi-restraints excluded: chain A residue 425 ASN Chi-restraints excluded: chain A residue 430 VAL Chi-restraints excluded: chain A residue 488 VAL Chi-restraints excluded: chain C residue 513 VAL Chi-restraints excluded: chain C residue 627 THR Chi-restraints excluded: chain C residue 660 ASN Chi-restraints excluded: chain D residue 38 VAL Chi-restraints excluded: chain D residue 42 VAL Chi-restraints excluded: chain D residue 51 THR Chi-restraints excluded: chain D residue 52 LEU Chi-restraints excluded: chain D residue 54 CYS Chi-restraints excluded: chain D residue 85 VAL Chi-restraints excluded: chain D residue 88 ASN Chi-restraints excluded: chain D residue 89 VAL Chi-restraints excluded: chain D residue 201 ILE Chi-restraints excluded: chain D residue 205 CYS Chi-restraints excluded: chain D residue 247 CYS Chi-restraints excluded: chain D residue 248 THR Chi-restraints excluded: chain D residue 430 VAL Chi-restraints excluded: chain E residue 513 VAL Chi-restraints excluded: chain E residue 659 ASP Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 165 random chunks: chunk 152 optimal weight: 0.9980 chunk 139 optimal weight: 0.9990 chunk 148 optimal weight: 2.9990 chunk 89 optimal weight: 4.9990 chunk 64 optimal weight: 0.0070 chunk 116 optimal weight: 2.9990 chunk 45 optimal weight: 8.9990 chunk 133 optimal weight: 2.9990 chunk 140 optimal weight: 0.8980 chunk 147 optimal weight: 0.8980 chunk 97 optimal weight: 0.7980 overall best weight: 0.7198 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** G 374 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 374 HIS A 425 ASN D 374 HIS Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8056 moved from start: 0.2431 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.038 14838 Z= 0.170 Angle : 0.629 10.278 20136 Z= 0.293 Chirality : 0.051 0.422 2553 Planarity : 0.003 0.033 2433 Dihedral : 9.852 67.670 3768 Min Nonbonded Distance : 2.174 Molprobity Statistics. All-atom Clashscore : 9.07 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.16 % Favored : 93.84 % Rotamer: Outliers : 3.23 % Allowed : 21.03 % Favored : 75.74 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.34 (0.20), residues: 1623 helix: 0.92 (0.31), residues: 324 sheet: -1.97 (0.23), residues: 435 loop : -2.36 (0.19), residues: 864 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRP E 631 HIS 0.008 0.001 HIS G 374 PHE 0.010 0.001 PHE G 317 TYR 0.006 0.001 TYR D 486 ARG 0.002 0.000 ARG D 298 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3246 Ramachandran restraints generated. 1623 Oldfield, 0 Emsley, 1623 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3246 Ramachandran restraints generated. 1623 Oldfield, 0 Emsley, 1623 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 117 residues out of total 1488 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 48 poor density : 69 time to evaluate : 1.724 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: G 217 TYR cc_start: 0.7978 (OUTLIER) cc_final: 0.7597 (m-10) REVERT: G 426 MET cc_start: 0.8302 (ttp) cc_final: 0.7889 (ttp) REVERT: B 575 GLN cc_start: 0.8822 (tt0) cc_final: 0.8353 (tm-30) REVERT: B 626 MET cc_start: 0.8565 (tpp) cc_final: 0.8087 (tpp) REVERT: B 634 GLU cc_start: 0.8849 (mp0) cc_final: 0.8387 (mp0) REVERT: C 634 GLU cc_start: 0.8671 (mp0) cc_final: 0.8399 (mp0) REVERT: E 575 GLN cc_start: 0.8776 (tt0) cc_final: 0.8391 (tm-30) REVERT: E 626 MET cc_start: 0.8675 (tpp) cc_final: 0.8194 (tpp) REVERT: E 633 ARG cc_start: 0.9017 (mmm-85) cc_final: 0.8706 (mtm110) REVERT: E 634 GLU cc_start: 0.8836 (mp0) cc_final: 0.8169 (mp0) outliers start: 48 outliers final: 44 residues processed: 115 average time/residue: 0.2373 time to fit residues: 43.0622 Evaluate side-chains 108 residues out of total 1488 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 45 poor density : 63 time to evaluate : 1.500 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain G residue 38 VAL Chi-restraints excluded: chain G residue 54 CYS Chi-restraints excluded: chain G residue 85 VAL Chi-restraints excluded: chain G residue 88 ASN Chi-restraints excluded: chain G residue 89 VAL Chi-restraints excluded: chain G residue 201 ILE Chi-restraints excluded: chain G residue 205 CYS Chi-restraints excluded: chain G residue 217 TYR Chi-restraints excluded: chain G residue 234 ASN Chi-restraints excluded: chain G residue 247 CYS Chi-restraints excluded: chain G residue 248 THR Chi-restraints excluded: chain G residue 369 LEU Chi-restraints excluded: chain B residue 513 VAL Chi-restraints excluded: chain B residue 660 ASN Chi-restraints excluded: chain A residue 47 GLU Chi-restraints excluded: chain A residue 52 LEU Chi-restraints excluded: chain A residue 54 CYS Chi-restraints excluded: chain A residue 85 VAL Chi-restraints excluded: chain A residue 88 ASN Chi-restraints excluded: chain A residue 89 VAL Chi-restraints excluded: chain A residue 205 CYS Chi-restraints excluded: chain A residue 247 CYS Chi-restraints excluded: chain A residue 248 THR Chi-restraints excluded: chain A residue 369 LEU Chi-restraints excluded: chain A residue 372 THR Chi-restraints excluded: chain A residue 374 HIS Chi-restraints excluded: chain A residue 425 ASN Chi-restraints excluded: chain A residue 430 VAL Chi-restraints excluded: chain A residue 488 VAL Chi-restraints excluded: chain C residue 513 VAL Chi-restraints excluded: chain C residue 627 THR Chi-restraints excluded: chain C residue 660 ASN Chi-restraints excluded: chain D residue 38 VAL Chi-restraints excluded: chain D residue 51 THR Chi-restraints excluded: chain D residue 52 LEU Chi-restraints excluded: chain D residue 54 CYS Chi-restraints excluded: chain D residue 85 VAL Chi-restraints excluded: chain D residue 88 ASN Chi-restraints excluded: chain D residue 89 VAL Chi-restraints excluded: chain D residue 205 CYS Chi-restraints excluded: chain D residue 247 CYS Chi-restraints excluded: chain D residue 248 THR Chi-restraints excluded: chain D residue 430 VAL Chi-restraints excluded: chain E residue 513 VAL Chi-restraints excluded: chain E residue 659 ASP Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 165 random chunks: chunk 156 optimal weight: 8.9990 chunk 95 optimal weight: 2.9990 chunk 74 optimal weight: 3.9990 chunk 108 optimal weight: 0.9990 chunk 164 optimal weight: 7.9990 chunk 151 optimal weight: 3.9990 chunk 130 optimal weight: 0.4980 chunk 13 optimal weight: 3.9990 chunk 101 optimal weight: 6.9990 chunk 80 optimal weight: 0.9980 chunk 103 optimal weight: 3.9990 overall best weight: 1.8986 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: G 374 HIS A 374 HIS A 425 ASN D 374 HIS Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8081 moved from start: 0.2480 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.041 14838 Z= 0.275 Angle : 0.658 10.512 20136 Z= 0.308 Chirality : 0.052 0.411 2553 Planarity : 0.003 0.037 2433 Dihedral : 9.869 65.703 3768 Min Nonbonded Distance : 2.187 Molprobity Statistics. All-atom Clashscore : 9.73 Ramachandran Plot: Outliers : 0.00 % Allowed : 7.89 % Favored : 92.11 % Rotamer: Outliers : 3.63 % Allowed : 20.83 % Favored : 75.54 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.28 (0.20), residues: 1623 helix: 0.99 (0.31), residues: 324 sheet: -1.97 (0.23), residues: 435 loop : -2.31 (0.20), residues: 864 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.007 0.001 TRP C 623 HIS 0.014 0.001 HIS A 374 PHE 0.013 0.001 PHE G 317 TYR 0.007 0.001 TYR D 223 ARG 0.002 0.000 ARG A 298 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 3246 Ramachandran restraints generated. 1623 Oldfield, 0 Emsley, 1623 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 3246 Ramachandran restraints generated. 1623 Oldfield, 0 Emsley, 1623 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 116 residues out of total 1488 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 54 poor density : 62 time to evaluate : 1.753 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: G 217 TYR cc_start: 0.8048 (OUTLIER) cc_final: 0.7679 (m-10) REVERT: G 426 MET cc_start: 0.8316 (ttp) cc_final: 0.7879 (ttp) REVERT: B 575 GLN cc_start: 0.8839 (tt0) cc_final: 0.8381 (tm-30) REVERT: B 626 MET cc_start: 0.8635 (tpp) cc_final: 0.8166 (tpp) REVERT: B 634 GLU cc_start: 0.8897 (mp0) cc_final: 0.8437 (mp0) REVERT: C 634 GLU cc_start: 0.8739 (mp0) cc_final: 0.8426 (mp0) REVERT: E 575 GLN cc_start: 0.8803 (tt0) cc_final: 0.8414 (tm-30) REVERT: E 626 MET cc_start: 0.8727 (tpp) cc_final: 0.8258 (tpp) REVERT: E 633 ARG cc_start: 0.9027 (mmm-85) cc_final: 0.8673 (mtm110) REVERT: E 634 GLU cc_start: 0.8834 (mp0) cc_final: 0.8145 (mp0) outliers start: 54 outliers final: 50 residues processed: 114 average time/residue: 0.2249 time to fit residues: 40.9507 Evaluate side-chains 112 residues out of total 1488 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 51 poor density : 61 time to evaluate : 1.286 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain G residue 38 VAL Chi-restraints excluded: chain G residue 54 CYS Chi-restraints excluded: chain G residue 85 VAL Chi-restraints excluded: chain G residue 88 ASN Chi-restraints excluded: chain G residue 89 VAL Chi-restraints excluded: chain G residue 201 ILE Chi-restraints excluded: chain G residue 202 THR Chi-restraints excluded: chain G residue 205 CYS Chi-restraints excluded: chain G residue 217 TYR Chi-restraints excluded: chain G residue 234 ASN Chi-restraints excluded: chain G residue 247 CYS Chi-restraints excluded: chain G residue 248 THR Chi-restraints excluded: chain G residue 369 LEU Chi-restraints excluded: chain G residue 374 HIS Chi-restraints excluded: chain G residue 430 VAL Chi-restraints excluded: chain B residue 513 VAL Chi-restraints excluded: chain B residue 660 ASN Chi-restraints excluded: chain A residue 47 GLU Chi-restraints excluded: chain A residue 52 LEU Chi-restraints excluded: chain A residue 54 CYS Chi-restraints excluded: chain A residue 85 VAL Chi-restraints excluded: chain A residue 88 ASN Chi-restraints excluded: chain A residue 89 VAL Chi-restraints excluded: chain A residue 202 THR Chi-restraints excluded: chain A residue 205 CYS Chi-restraints excluded: chain A residue 247 CYS Chi-restraints excluded: chain A residue 248 THR Chi-restraints excluded: chain A residue 369 LEU Chi-restraints excluded: chain A residue 372 THR Chi-restraints excluded: chain A residue 425 ASN Chi-restraints excluded: chain A residue 430 VAL Chi-restraints excluded: chain A residue 488 VAL Chi-restraints excluded: chain C residue 513 VAL Chi-restraints excluded: chain C residue 627 THR Chi-restraints excluded: chain C residue 660 ASN Chi-restraints excluded: chain D residue 38 VAL Chi-restraints excluded: chain D residue 51 THR Chi-restraints excluded: chain D residue 52 LEU Chi-restraints excluded: chain D residue 54 CYS Chi-restraints excluded: chain D residue 85 VAL Chi-restraints excluded: chain D residue 88 ASN Chi-restraints excluded: chain D residue 89 VAL Chi-restraints excluded: chain D residue 201 ILE Chi-restraints excluded: chain D residue 205 CYS Chi-restraints excluded: chain D residue 247 CYS Chi-restraints excluded: chain D residue 248 THR Chi-restraints excluded: chain D residue 372 THR Chi-restraints excluded: chain D residue 425 ASN Chi-restraints excluded: chain D residue 430 VAL Chi-restraints excluded: chain E residue 513 VAL Chi-restraints excluded: chain E residue 659 ASP Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 165 random chunks: chunk 139 optimal weight: 0.7980 chunk 40 optimal weight: 0.6980 chunk 120 optimal weight: 0.9980 chunk 19 optimal weight: 0.8980 chunk 36 optimal weight: 0.2980 chunk 131 optimal weight: 0.7980 chunk 54 optimal weight: 1.9990 chunk 134 optimal weight: 2.9990 chunk 16 optimal weight: 0.8980 chunk 24 optimal weight: 0.8980 chunk 115 optimal weight: 4.9990 overall best weight: 0.6980 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: G 374 HIS A 374 HIS A 425 ASN D 374 HIS Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3348 r_free = 0.3348 target = 0.067814 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 32)----------------| | r_work = 0.3086 r_free = 0.3086 target = 0.055626 restraints weight = 53074.615| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 30)----------------| | r_work = 0.3131 r_free = 0.3131 target = 0.057594 restraints weight = 29387.366| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 35)----------------| | r_work = 0.3161 r_free = 0.3161 target = 0.058911 restraints weight = 20209.064| |-----------------------------------------------------------------------------| r_work (final): 0.3147 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8200 moved from start: 0.2515 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.038 14838 Z= 0.169 Angle : 0.623 10.250 20136 Z= 0.290 Chirality : 0.051 0.411 2553 Planarity : 0.003 0.033 2433 Dihedral : 9.577 60.475 3768 Min Nonbonded Distance : 2.171 Molprobity Statistics. All-atom Clashscore : 9.00 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.10 % Favored : 93.90 % Rotamer: Outliers : 3.56 % Allowed : 21.10 % Favored : 75.34 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.16 (0.20), residues: 1623 helix: 1.09 (0.31), residues: 324 sheet: -1.87 (0.23), residues: 435 loop : -2.25 (0.20), residues: 864 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP E 631 HIS 0.018 0.001 HIS G 374 PHE 0.011 0.001 PHE G 391 TYR 0.007 0.001 TYR G 384 ARG 0.002 0.000 ARG B 633 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 2246.30 seconds wall clock time: 42 minutes 18.89 seconds (2538.89 seconds total)