Starting phenix.real_space_refine on Sun Mar 24 05:41:58 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7v83_31788/03_2024/7v83_31788.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7v83_31788/03_2024/7v83_31788.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=2.8 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7v83_31788/03_2024/7v83_31788.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7v83_31788/03_2024/7v83_31788.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7v83_31788/03_2024/7v83_31788.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7v83_31788/03_2024/7v83_31788.pdb" } resolution = 2.8 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= -0.002 sd= 0.062 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 198 5.16 5 C 25606 2.51 5 N 6530 2.21 5 O 7828 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "A PHE 238": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 313": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 464": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 505": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 562": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 1067": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A GLU 1092": "OE1" <-> "OE2" Residue "A PHE 1121": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 38": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 91": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 157": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 718": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 1121": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 342": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 718": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 1075": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 369": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F TYR 202": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F TYR 381": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F ASP 471": "OD1" <-> "OD2" Residue "F TYR 587": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F TYR 613": "CD1" <-> "CD2" "CE1" <-> "CE2" Time to flip residues: 0.10s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/chem_data/mon_lib" Total number of atoms: 40162 Number of models: 1 Model: "" Number of chains: 40 Chain: "A" Number of atoms: 8110 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1038, 8110 Classifications: {'peptide': 1038} Link IDs: {'PTRANS': 52, 'TRANS': 985} Chain breaks: 7 Chain: "B" Number of atoms: 8110 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1038, 8110 Classifications: {'peptide': 1038} Link IDs: {'PTRANS': 52, 'TRANS': 985} Chain breaks: 7 Chain: "C" Number of atoms: 8110 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1038, 8110 Classifications: {'peptide': 1038} Link IDs: {'PTRANS': 52, 'TRANS': 985} Chain breaks: 7 Chain: "D" Number of atoms: 4862 Number of conformers: 1 Conformer: "" Number of residues, atoms: 596, 4862 Classifications: {'peptide': 596} Link IDs: {'PTRANS': 27, 'TRANS': 568} Chain: "E" Number of atoms: 4862 Number of conformers: 1 Conformer: "" Number of residues, atoms: 596, 4862 Classifications: {'peptide': 596} Link IDs: {'PTRANS': 27, 'TRANS': 568} Chain: "F" Number of atoms: 4862 Number of conformers: 1 Conformer: "" Number of residues, atoms: 596, 4862 Classifications: {'peptide': 596} Link IDs: {'PTRANS': 27, 'TRANS': 568} Chain: "G" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "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: 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: "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: 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: "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: 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: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "e" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "f" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "g" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "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: "A" Number of atoms: 112 Number of conformers: 1 Conformer: "" Number of residues, atoms: 8, 112 Unusual residues: {'NAG': 8} Classifications: {'undetermined': 8} Link IDs: {None: 7} Unresolved non-hydrogen bonds: 8 Unresolved non-hydrogen angles: 16 Unresolved non-hydrogen dihedrals: 24 Unresolved non-hydrogen chiralities: 8 Chain: "B" Number of atoms: 98 Number of conformers: 1 Conformer: "" Number of residues, atoms: 7, 98 Unusual residues: {'NAG': 7} Classifications: {'undetermined': 7} Link IDs: {None: 6} Unresolved non-hydrogen bonds: 7 Unresolved non-hydrogen angles: 14 Unresolved non-hydrogen dihedrals: 21 Unresolved non-hydrogen chiralities: 7 Chain: "C" Number of atoms: 112 Number of conformers: 1 Conformer: "" Number of residues, atoms: 8, 112 Unusual residues: {'NAG': 8} Classifications: {'undetermined': 8} Link IDs: {None: 7} Unresolved non-hydrogen bonds: 8 Unresolved non-hydrogen angles: 16 Unresolved non-hydrogen dihedrals: 24 Unresolved non-hydrogen chiralities: 8 Chain: "D" Number of atoms: 84 Number of conformers: 1 Conformer: "" Number of residues, atoms: 6, 84 Unusual residues: {'NAG': 6} Classifications: {'undetermined': 6} Link IDs: {None: 5} Unresolved non-hydrogen bonds: 6 Unresolved non-hydrogen angles: 12 Unresolved non-hydrogen dihedrals: 18 Unresolved non-hydrogen chiralities: 6 Time building chain proxies: 18.71, per 1000 atoms: 0.47 Number of scatterers: 40162 At special positions: 0 Unit cell: (183.7, 157.3, 242, 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 198 16.00 O 7828 8.00 N 6530 7.00 C 25606 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=48, symmetry=0 Simple disulfide: pdb=" SG CYS A 15 " - pdb=" SG CYS A 136 " distance=2.03 Simple disulfide: pdb=" SG CYS A 131 " - pdb=" SG CYS A 166 " distance=2.04 Simple disulfide: pdb=" SG CYS A 291 " - pdb=" SG CYS A 301 " distance=2.03 Simple disulfide: pdb=" SG CYS A 336 " - pdb=" SG CYS A 361 " distance=2.03 Simple disulfide: pdb=" SG CYS A 379 " - pdb=" SG CYS A 432 " distance=2.04 Simple disulfide: pdb=" SG CYS A 391 " - pdb=" SG CYS A 525 " distance=2.04 Simple disulfide: pdb=" SG CYS A 480 " - pdb=" SG CYS A 488 " distance=2.03 Simple disulfide: pdb=" SG CYS A 538 " - pdb=" SG CYS A 590 " distance=2.04 Simple disulfide: pdb=" SG CYS A 662 " - pdb=" SG CYS A 671 " distance=2.03 Simple disulfide: pdb=" SG CYS A 738 " - pdb=" SG CYS A 760 " distance=2.03 Simple disulfide: pdb=" SG CYS A 743 " - pdb=" SG CYS A 749 " distance=2.03 Simple disulfide: pdb=" SG CYS A1032 " - pdb=" SG CYS A1043 " distance=2.03 Simple disulfide: pdb=" SG CYS A1082 " - pdb=" SG CYS A1126 " distance=2.03 Simple disulfide: pdb=" SG CYS B 15 " - pdb=" SG CYS B 136 " distance=2.03 Simple disulfide: pdb=" SG CYS B 131 " - pdb=" SG CYS B 166 " distance=2.04 Simple disulfide: pdb=" SG CYS B 291 " - pdb=" SG CYS B 301 " distance=2.03 Simple disulfide: pdb=" SG CYS B 336 " - pdb=" SG CYS B 361 " distance=2.03 Simple disulfide: pdb=" SG CYS B 379 " - pdb=" SG CYS B 432 " distance=2.03 Simple disulfide: pdb=" SG CYS B 391 " - pdb=" SG CYS B 525 " distance=2.03 Simple disulfide: pdb=" SG CYS B 480 " - pdb=" SG CYS B 488 " distance=2.03 Simple disulfide: pdb=" SG CYS B 538 " - pdb=" SG CYS B 590 " distance=2.04 Simple disulfide: pdb=" SG CYS B 662 " - pdb=" SG CYS B 671 " distance=2.04 Simple disulfide: pdb=" SG CYS B 738 " - pdb=" SG CYS B 760 " distance=2.02 Simple disulfide: pdb=" SG CYS B 743 " - pdb=" SG CYS B 749 " distance=2.03 Simple disulfide: pdb=" SG CYS B1032 " - pdb=" SG CYS B1043 " distance=2.03 Simple disulfide: pdb=" SG CYS B1082 " - pdb=" SG CYS B1126 " distance=2.03 Simple disulfide: pdb=" SG CYS C 15 " - pdb=" SG CYS C 136 " distance=2.03 Simple disulfide: pdb=" SG CYS C 131 " - pdb=" SG CYS C 166 " distance=2.03 Simple disulfide: pdb=" SG CYS C 291 " - pdb=" SG CYS C 301 " distance=2.03 Simple disulfide: pdb=" SG CYS C 336 " - pdb=" SG CYS C 361 " distance=2.03 Simple disulfide: pdb=" SG CYS C 379 " - pdb=" SG CYS C 432 " distance=2.03 Simple disulfide: pdb=" SG CYS C 391 " - pdb=" SG CYS C 525 " distance=2.04 Simple disulfide: pdb=" SG CYS C 480 " - pdb=" SG CYS C 488 " distance=2.03 Simple disulfide: pdb=" SG CYS C 538 " - pdb=" SG CYS C 590 " distance=2.04 Simple disulfide: pdb=" SG CYS C 662 " - pdb=" SG CYS C 671 " distance=2.03 Simple disulfide: pdb=" SG CYS C 738 " - pdb=" SG CYS C 760 " distance=2.03 Simple disulfide: pdb=" SG CYS C 743 " - pdb=" SG CYS C 749 " distance=2.03 Simple disulfide: pdb=" SG CYS C1032 " - pdb=" SG CYS C1043 " distance=2.03 Simple disulfide: pdb=" SG CYS C1082 " - pdb=" SG CYS C1126 " distance=2.04 Simple disulfide: pdb=" SG CYS D 133 " - pdb=" SG CYS D 141 " distance=2.02 Simple disulfide: pdb=" SG CYS D 344 " - pdb=" SG CYS D 361 " distance=2.03 Simple disulfide: pdb=" SG CYS D 530 " - pdb=" SG CYS D 542 " distance=2.03 Simple disulfide: pdb=" SG CYS E 133 " - pdb=" SG CYS E 141 " distance=2.03 Simple disulfide: pdb=" SG CYS E 344 " - pdb=" SG CYS E 361 " distance=2.03 Simple disulfide: pdb=" SG CYS E 530 " - pdb=" SG CYS E 542 " distance=2.03 Simple disulfide: pdb=" SG CYS F 133 " - pdb=" SG CYS F 141 " distance=2.03 Simple disulfide: pdb=" SG CYS F 344 " - pdb=" SG CYS F 361 " distance=2.03 Simple disulfide: pdb=" SG CYS F 530 " - pdb=" SG CYS F 542 " 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=3, symmetry=0 Links applied BETA1-4 " NAG G 1 " - " NAG G 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 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 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 d 1 " - " NAG d 2 " " NAG e 1 " - " NAG e 2 " " NAG f 1 " - " NAG f 2 " " NAG g 1 " - " NAG g 2 " " NAG h 1 " - " NAG h 2 " " NAG i 1 " - " NAG i 2 " " NAG j 1 " - " NAG j 2 " NAG-ASN " NAG A2001 " - " ASN A 61 " " NAG A2003 " - " ASN A 165 " " NAG A2004 " - " ASN A 234 " " NAG A2005 " - " ASN A 603 " " NAG A2006 " - " ASN A 657 " " NAG A2007 " - " ASN A 20 " " NAG A2008 " - " ASN A 188 " " NAG B2001 " - " ASN B 61 " " NAG B2002 " - " ASN B 234 " " NAG B2003 " - " ASN B 343 " " NAG B2004 " - " ASN B 603 " " NAG B2005 " - " ASN B 657 " " NAG B2006 " - " ASN B 20 " " NAG B2007 " - " ASN B 188 " " NAG C2001 " - " ASN C 61 " " NAG C2002 " - " ASN C 122 " " NAG C2003 " - " ASN C 165 " " NAG C2004 " - " ASN C 234 " " NAG C2005 " - " ASN C 343 " " NAG C2006 " - " ASN C 603 " " NAG C2007 " - " ASN C 657 " " NAG C2008 " - " ASN C 188 " " NAG D1001 " - " ASN D 53 " " NAG D1002 " - " ASN D 90 " " NAG D1003 " - " ASN D 103 " " NAG D1004 " - " ASN D 322 " " NAG D1005 " - " ASN D 432 " " NAG D1006 " - " ASN D 546 " " NAG G 1 " - " ASN A 282 " " NAG H 1 " - " ASN A 331 " " NAG I 1 " - " ASN A 343 " " NAG J 1 " - " ASN A 616 " " NAG K 1 " - " ASN A 709 " " NAG L 1 " - " ASN A 717 " " NAG M 1 " - " ASN A 801 " " NAG N 1 " - " ASN A1074 " " NAG O 1 " - " ASN A1098 " " NAG P 1 " - " ASN A1134 " " NAG Q 1 " - " ASN B 122 " " NAG R 1 " - " ASN B 165 " " NAG S 1 " - " ASN B 282 " " NAG T 1 " - " ASN B 331 " " NAG U 1 " - " ASN B 616 " " NAG V 1 " - " ASN B 709 " " NAG W 1 " - " ASN B 717 " " NAG X 1 " - " ASN B 801 " " NAG Y 1 " - " ASN B1074 " " NAG Z 1 " - " ASN B1098 " " NAG a 1 " - " ASN B1134 " " NAG b 1 " - " ASN C 282 " " NAG c 1 " - " ASN C 331 " " NAG d 1 " - " ASN C 616 " " NAG e 1 " - " ASN C 709 " " NAG f 1 " - " ASN C 717 " " NAG g 1 " - " ASN C 801 " " NAG h 1 " - " ASN C1074 " " NAG i 1 " - " ASN C1098 " " NAG j 1 " - " ASN C1134 " Number of additional bonds: simple=3, symmetry=0 Coordination: Other bonds: Time building additional restraints: 16.19 Conformation dependent library (CDL) restraints added in 7.4 seconds 9696 Ramachandran restraints generated. 4848 Oldfield, 0 Emsley, 4848 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 9210 Finding SS restraints... Secondary structure from input PDB file: 159 helices and 56 sheets defined 38.8% alpha, 16.0% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 4.98 Creating SS restraints... Processing helix chain 'A' and resid 294 through 304 Processing helix chain 'A' and resid 338 through 343 Processing helix chain 'A' and resid 349 through 353 Processing helix chain 'A' and resid 365 through 371 Processing helix chain 'A' and resid 383 through 389 removed outlier: 4.187A pdb=" N ASN A 388 " --> pdb=" O THR A 385 " (cutoff:3.500A) Processing helix chain 'A' and resid 405 through 410 removed outlier: 3.542A pdb=" N ARG A 408 " --> pdb=" O ASP A 405 " (cutoff:3.500A) Processing helix chain 'A' and resid 416 through 422 removed outlier: 3.533A pdb=" N ASN A 422 " --> pdb=" O ILE A 418 " (cutoff:3.500A) Processing helix chain 'A' and resid 438 through 443 Processing helix chain 'A' and resid 737 through 743 Processing helix chain 'A' and resid 746 through 755 removed outlier: 4.052A pdb=" N GLN A 755 " --> pdb=" O ASN A 751 " (cutoff:3.500A) Processing helix chain 'A' and resid 759 through 783 Processing helix chain 'A' and resid 816 through 826 Processing helix chain 'A' and resid 866 through 884 Processing helix chain 'A' and resid 886 through 890 Processing helix chain 'A' and resid 897 through 908 Processing helix chain 'A' and resid 912 through 919 removed outlier: 4.364A pdb=" N LEU A 916 " --> pdb=" O THR A 912 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N GLU A 918 " --> pdb=" O ASN A 914 " (cutoff:3.500A) Processing helix chain 'A' and resid 919 through 941 Processing helix chain 'A' and resid 945 through 965 Processing helix chain 'A' and resid 966 through 968 No H-bonds generated for 'chain 'A' and resid 966 through 968' Processing helix chain 'A' and resid 976 through 984 removed outlier: 3.721A pdb=" N ILE A 980 " --> pdb=" O VAL A 976 " (cutoff:3.500A) removed outlier: 4.163A pdb=" N LEU A 984 " --> pdb=" O ILE A 980 " (cutoff:3.500A) Processing helix chain 'A' and resid 985 through 1033 removed outlier: 4.420A pdb=" N VAL A 991 " --> pdb=" O PRO A 987 " (cutoff:3.500A) Processing helix chain 'A' and resid 1140 through 1146 Processing helix chain 'B' and resid 294 through 304 Processing helix chain 'B' and resid 338 through 343 Processing helix chain 'B' and resid 349 through 353 removed outlier: 3.691A pdb=" N TRP B 353 " --> pdb=" O VAL B 350 " (cutoff:3.500A) Processing helix chain 'B' and resid 364 through 370 removed outlier: 4.106A pdb=" N LEU B 368 " --> pdb=" O ASP B 364 " (cutoff:3.500A) Processing helix chain 'B' and resid 405 through 407 No H-bonds generated for 'chain 'B' and resid 405 through 407' Processing helix chain 'B' and resid 416 through 422 Processing helix chain 'B' and resid 438 through 443 removed outlier: 3.545A pdb=" N SER B 443 " --> pdb=" O ASN B 439 " (cutoff:3.500A) Processing helix chain 'B' and resid 737 through 743 Processing helix chain 'B' and resid 746 through 754 Processing helix chain 'B' and resid 755 through 757 No H-bonds generated for 'chain 'B' and resid 755 through 757' Processing helix chain 'B' and resid 758 through 783 removed outlier: 3.872A pdb=" N GLN B 762 " --> pdb=" O SER B 758 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N LEU B 767 " --> pdb=" O LEU B 763 " (cutoff:3.500A) Processing helix chain 'B' and resid 816 through 826 removed outlier: 3.532A pdb=" N VAL B 826 " --> pdb=" O LEU B 822 " (cutoff:3.500A) Processing helix chain 'B' and resid 866 through 884 Processing helix chain 'B' and resid 886 through 890 Processing helix chain 'B' and resid 897 through 908 Processing helix chain 'B' and resid 913 through 918 removed outlier: 3.569A pdb=" N TYR B 917 " --> pdb=" O GLN B 913 " (cutoff:3.500A) Processing helix chain 'B' and resid 919 through 940 removed outlier: 3.644A pdb=" N ASP B 936 " --> pdb=" O GLY B 932 " (cutoff:3.500A) Processing helix chain 'B' and resid 945 through 965 Processing helix chain 'B' and resid 966 through 968 No H-bonds generated for 'chain 'B' and resid 966 through 968' Processing helix chain 'B' and resid 976 through 984 removed outlier: 3.520A pdb=" N ILE B 980 " --> pdb=" O VAL B 976 " (cutoff:3.500A) removed outlier: 3.579A pdb=" N LEU B 984 " --> pdb=" O ILE B 980 " (cutoff:3.500A) Processing helix chain 'B' and resid 985 through 1033 removed outlier: 4.176A pdb=" N VAL B 991 " --> pdb=" O PRO B 987 " (cutoff:3.500A) Processing helix chain 'B' and resid 1140 through 1146 Processing helix chain 'C' and resid 294 through 304 Processing helix chain 'C' and resid 338 through 343 Processing helix chain 'C' and resid 364 through 371 removed outlier: 4.263A pdb=" N LEU C 368 " --> pdb=" O ASP C 364 " (cutoff:3.500A) Processing helix chain 'C' and resid 383 through 389 removed outlier: 4.294A pdb=" N ASN C 388 " --> pdb=" O THR C 385 " (cutoff:3.500A) Processing helix chain 'C' and resid 406 through 410 Processing helix chain 'C' and resid 416 through 422 Processing helix chain 'C' and resid 737 through 743 Processing helix chain 'C' and resid 746 through 755 removed outlier: 3.797A pdb=" N GLN C 755 " --> pdb=" O ASN C 751 " (cutoff:3.500A) Processing helix chain 'C' and resid 760 through 783 Processing helix chain 'C' and resid 816 through 826 removed outlier: 3.617A pdb=" N VAL C 826 " --> pdb=" O LEU C 822 " (cutoff:3.500A) Processing helix chain 'C' and resid 866 through 884 Processing helix chain 'C' and resid 886 through 890 Processing helix chain 'C' and resid 897 through 908 removed outlier: 3.527A pdb=" N TYR C 904 " --> pdb=" O MET C 900 " (cutoff:3.500A) Processing helix chain 'C' and resid 913 through 918 removed outlier: 3.514A pdb=" N TYR C 917 " --> pdb=" O GLN C 913 " (cutoff:3.500A) Processing helix chain 'C' and resid 919 through 940 Processing helix chain 'C' and resid 945 through 965 Processing helix chain 'C' and resid 966 through 968 No H-bonds generated for 'chain 'C' and resid 966 through 968' Processing helix chain 'C' and resid 976 through 984 removed outlier: 3.722A pdb=" N ILE C 980 " --> pdb=" O VAL C 976 " (cutoff:3.500A) removed outlier: 3.993A pdb=" N LEU C 984 " --> pdb=" O ILE C 980 " (cutoff:3.500A) Processing helix chain 'C' and resid 985 through 1033 removed outlier: 4.340A pdb=" N VAL C 991 " --> pdb=" O PRO C 987 " (cutoff:3.500A) Processing helix chain 'C' and resid 1141 through 1146 Processing helix chain 'D' and resid 23 through 53 removed outlier: 3.703A pdb=" N GLU D 35 " --> pdb=" O LYS D 31 " (cutoff:3.500A) removed outlier: 4.345A pdb=" N ASP D 38 " --> pdb=" O HIS D 34 " (cutoff:3.500A) Processing helix chain 'D' and resid 55 through 58 Processing helix chain 'D' and resid 59 through 80 removed outlier: 3.674A pdb=" N ASN D 63 " --> pdb=" O VAL D 59 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N ASP D 67 " --> pdb=" O ASN D 63 " (cutoff:3.500A) removed outlier: 3.984A pdb=" N LYS D 68 " --> pdb=" O ASN D 64 " (cutoff:3.500A) removed outlier: 5.063A pdb=" N GLU D 75 " --> pdb=" O ALA D 71 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N GLN D 76 " --> pdb=" O PHE D 72 " (cutoff:3.500A) Processing helix chain 'D' and resid 90 through 102 removed outlier: 3.524A pdb=" N GLN D 102 " --> pdb=" O GLN D 98 " (cutoff:3.500A) Processing helix chain 'D' and resid 104 through 108 removed outlier: 3.895A pdb=" N VAL D 107 " --> pdb=" O GLY D 104 " (cutoff:3.500A) removed outlier: 4.107A pdb=" N LEU D 108 " --> pdb=" O SER D 105 " (cutoff:3.500A) No H-bonds generated for 'chain 'D' and resid 104 through 108' Processing helix chain 'D' and resid 109 through 128 Processing helix chain 'D' and resid 147 through 154 Processing helix chain 'D' and resid 158 through 172 Processing helix chain 'D' and resid 175 through 194 removed outlier: 4.365A pdb=" N LEU D 179 " --> pdb=" O GLN D 175 " (cutoff:3.500A) removed outlier: 3.605A pdb=" N GLU D 182 " --> pdb=" O PRO D 178 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N VAL D 185 " --> pdb=" O GLU D 181 " (cutoff:3.500A) Processing helix chain 'D' and resid 198 through 203 Processing helix chain 'D' and resid 218 through 229 removed outlier: 4.111A pdb=" N GLU D 227 " --> pdb=" O ILE D 223 " (cutoff:3.500A) Processing helix chain 'D' and resid 230 through 232 No H-bonds generated for 'chain 'D' and resid 230 through 232' Processing helix chain 'D' and resid 233 through 252 Processing helix chain 'D' and resid 277 through 282 removed outlier: 4.490A pdb=" N LEU D 281 " --> pdb=" O ASN D 277 " (cutoff:3.500A) Processing helix chain 'D' and resid 293 through 300 Processing helix chain 'D' and resid 303 through 319 Processing helix chain 'D' and resid 326 through 331 Processing helix chain 'D' and resid 365 through 385 Processing helix chain 'D' and resid 389 through 393 removed outlier: 3.835A pdb=" N ARG D 393 " --> pdb=" O PHE D 390 " (cutoff:3.500A) Processing helix chain 'D' and resid 397 through 413 removed outlier: 4.409A pdb=" N HIS D 401 " --> pdb=" O ASN D 397 " (cutoff:3.500A) removed outlier: 4.688A pdb=" N GLU D 402 " --> pdb=" O GLU D 398 " (cutoff:3.500A) removed outlier: 3.804A pdb=" N MET D 408 " --> pdb=" O VAL D 404 " (cutoff:3.500A) removed outlier: 3.903A pdb=" N SER D 409 " --> pdb=" O GLY D 405 " (cutoff:3.500A) Processing helix chain 'D' and resid 414 through 421 Processing helix chain 'D' and resid 431 through 447 removed outlier: 3.656A pdb=" N THR D 445 " --> pdb=" O LYS D 441 " (cutoff:3.500A) Processing helix chain 'D' and resid 449 through 466 Processing helix chain 'D' and resid 474 through 486 Processing helix chain 'D' and resid 503 through 507 removed outlier: 3.562A pdb=" N VAL D 506 " --> pdb=" O LEU D 503 " (cutoff:3.500A) removed outlier: 3.627A pdb=" N SER D 507 " --> pdb=" O PHE D 504 " (cutoff:3.500A) No H-bonds generated for 'chain 'D' and resid 503 through 507' Processing helix chain 'D' and resid 512 through 532 removed outlier: 4.415A pdb=" N TYR D 516 " --> pdb=" O PHE D 512 " (cutoff:3.500A) removed outlier: 3.626A pdb=" N LEU D 520 " --> pdb=" O TYR D 516 " (cutoff:3.500A) removed outlier: 3.616A pdb=" N PHE D 523 " --> pdb=" O THR D 519 " (cutoff:3.500A) Processing helix chain 'D' and resid 547 through 559 removed outlier: 3.591A pdb=" N GLY D 551 " --> pdb=" O SER D 547 " (cutoff:3.500A) removed outlier: 3.961A pdb=" N MET D 557 " --> pdb=" O LYS D 553 " (cutoff:3.500A) removed outlier: 3.640A pdb=" N ARG D 559 " --> pdb=" O PHE D 555 " (cutoff:3.500A) Processing helix chain 'D' and resid 565 through 570 Processing helix chain 'D' and resid 582 through 588 removed outlier: 3.897A pdb=" N ASN D 586 " --> pdb=" O ARG D 582 " (cutoff:3.500A) Processing helix chain 'D' and resid 588 through 597 removed outlier: 3.899A pdb=" N ASP D 597 " --> pdb=" O THR D 593 " (cutoff:3.500A) Processing helix chain 'E' and resid 21 through 53 removed outlier: 3.624A pdb=" N LYS E 26 " --> pdb=" O GLU E 22 " (cutoff:3.500A) removed outlier: 3.560A pdb=" N THR E 27 " --> pdb=" O GLU E 23 " (cutoff:3.500A) removed outlier: 3.938A pdb=" N GLU E 35 " --> pdb=" O LYS E 31 " (cutoff:3.500A) removed outlier: 3.793A pdb=" N ASP E 38 " --> pdb=" O HIS E 34 " (cutoff:3.500A) Processing helix chain 'E' and resid 55 through 58 Processing helix chain 'E' and resid 59 through 80 removed outlier: 3.777A pdb=" N ASN E 63 " --> pdb=" O VAL E 59 " (cutoff:3.500A) removed outlier: 4.718A pdb=" N LYS E 68 " --> pdb=" O ASN E 64 " (cutoff:3.500A) removed outlier: 5.182A pdb=" N GLU E 75 " --> pdb=" O ALA E 71 " (cutoff:3.500A) removed outlier: 3.639A pdb=" N GLN E 76 " --> pdb=" O PHE E 72 " (cutoff:3.500A) Processing helix chain 'E' and resid 90 through 101 removed outlier: 3.904A pdb=" N ALA E 99 " --> pdb=" O LEU E 95 " (cutoff:3.500A) removed outlier: 3.935A pdb=" N LEU E 100 " --> pdb=" O GLN E 96 " (cutoff:3.500A) Processing helix chain 'E' and resid 109 through 128 removed outlier: 3.794A pdb=" N ARG E 115 " --> pdb=" O ASP E 111 " (cutoff:3.500A) removed outlier: 3.867A pdb=" N SER E 128 " --> pdb=" O SER E 124 " (cutoff:3.500A) Processing helix chain 'E' and resid 147 through 152 removed outlier: 3.784A pdb=" N MET E 152 " --> pdb=" O LEU E 148 " (cutoff:3.500A) Processing helix chain 'E' and resid 158 through 172 removed outlier: 3.894A pdb=" N ALA E 164 " --> pdb=" O GLU E 160 " (cutoff:3.500A) Processing helix chain 'E' and resid 175 through 194 removed outlier: 4.513A pdb=" N LEU E 179 " --> pdb=" O GLN E 175 " (cutoff:3.500A) Processing helix chain 'E' and resid 198 through 204 Processing helix chain 'E' and resid 218 through 229 removed outlier: 3.755A pdb=" N LEU E 222 " --> pdb=" O SER E 218 " (cutoff:3.500A) removed outlier: 3.970A pdb=" N ILE E 223 " --> pdb=" O ARG E 219 " (cutoff:3.500A) removed outlier: 3.992A pdb=" N GLU E 224 " --> pdb=" O GLY E 220 " (cutoff:3.500A) removed outlier: 4.544A pdb=" N GLU E 227 " --> pdb=" O ILE E 223 " (cutoff:3.500A) Processing helix chain 'E' and resid 230 through 232 No H-bonds generated for 'chain 'E' and resid 230 through 232' Processing helix chain 'E' and resid 233 through 250 removed outlier: 3.887A pdb=" N LEU E 240 " --> pdb=" O LEU E 236 " (cutoff:3.500A) Processing helix chain 'E' and resid 275 through 280 removed outlier: 4.240A pdb=" N SER E 280 " --> pdb=" O THR E 276 " (cutoff:3.500A) Processing helix chain 'E' and resid 293 through 301 Processing helix chain 'E' and resid 303 through 319 Processing helix chain 'E' and resid 326 through 331 Processing helix chain 'E' and resid 365 through 385 removed outlier: 3.680A pdb=" N TYR E 385 " --> pdb=" O TYR E 381 " (cutoff:3.500A) Processing helix chain 'E' and resid 389 through 393 removed outlier: 3.603A pdb=" N ARG E 393 " --> pdb=" O PHE E 390 " (cutoff:3.500A) Processing helix chain 'E' and resid 398 through 412 removed outlier: 4.332A pdb=" N GLU E 402 " --> pdb=" O GLU E 398 " (cutoff:3.500A) removed outlier: 4.361A pdb=" N MET E 408 " --> pdb=" O VAL E 404 " (cutoff:3.500A) removed outlier: 4.372A pdb=" N SER E 409 " --> pdb=" O GLY E 405 " (cutoff:3.500A) Processing helix chain 'E' and resid 414 through 421 removed outlier: 3.774A pdb=" N ILE E 421 " --> pdb=" O HIS E 417 " (cutoff:3.500A) Processing helix chain 'E' and resid 431 through 447 removed outlier: 3.588A pdb=" N GLU E 435 " --> pdb=" O ASP E 431 " (cutoff:3.500A) removed outlier: 3.940A pdb=" N THR E 445 " --> pdb=" O LYS E 441 " (cutoff:3.500A) Processing helix chain 'E' and resid 449 through 466 Processing helix chain 'E' and resid 473 through 485 Processing helix chain 'E' and resid 503 through 508 removed outlier: 4.219A pdb=" N SER E 507 " --> pdb=" O LEU E 503 " (cutoff:3.500A) removed outlier: 3.879A pdb=" N ASN E 508 " --> pdb=" O PHE E 504 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 503 through 508' Processing helix chain 'E' and resid 512 through 532 removed outlier: 3.950A pdb=" N TYR E 516 " --> pdb=" O PHE E 512 " (cutoff:3.500A) removed outlier: 4.178A pdb=" N THR E 519 " --> pdb=" O TYR E 515 " (cutoff:3.500A) removed outlier: 4.643A pdb=" N LEU E 520 " --> pdb=" O TYR E 516 " (cutoff:3.500A) Processing helix chain 'E' and resid 538 through 542 Processing helix chain 'E' and resid 548 through 559 removed outlier: 3.787A pdb=" N GLN E 552 " --> pdb=" O THR E 548 " (cutoff:3.500A) removed outlier: 4.460A pdb=" N LYS E 553 " --> pdb=" O GLU E 549 " (cutoff:3.500A) removed outlier: 4.047A pdb=" N LEU E 554 " --> pdb=" O ALA E 550 " (cutoff:3.500A) removed outlier: 3.592A pdb=" N MET E 557 " --> pdb=" O LYS E 553 " (cutoff:3.500A) removed outlier: 4.140A pdb=" N ARG E 559 " --> pdb=" O PHE E 555 " (cutoff:3.500A) Processing helix chain 'E' and resid 565 through 570 Processing helix chain 'E' and resid 582 through 588 removed outlier: 3.681A pdb=" N ASN E 586 " --> pdb=" O ARG E 582 " (cutoff:3.500A) Processing helix chain 'E' and resid 588 through 597 removed outlier: 3.529A pdb=" N ASP E 597 " --> pdb=" O THR E 593 " (cutoff:3.500A) Processing helix chain 'F' and resid 21 through 53 removed outlier: 3.662A pdb=" N GLU F 35 " --> pdb=" O LYS F 31 " (cutoff:3.500A) removed outlier: 3.982A pdb=" N ASP F 38 " --> pdb=" O HIS F 34 " (cutoff:3.500A) Processing helix chain 'F' and resid 55 through 58 Processing helix chain 'F' and resid 59 through 74 removed outlier: 3.761A pdb=" N LYS F 68 " --> pdb=" O ASN F 64 " (cutoff:3.500A) Processing helix chain 'F' and resid 74 through 80 Processing helix chain 'F' and resid 90 through 101 Processing helix chain 'F' and resid 109 through 128 Processing helix chain 'F' and resid 147 through 154 Processing helix chain 'F' and resid 158 through 172 Processing helix chain 'F' and resid 175 through 194 removed outlier: 4.289A pdb=" N LEU F 179 " --> pdb=" O GLN F 175 " (cutoff:3.500A) removed outlier: 3.830A pdb=" N GLU F 182 " --> pdb=" O PRO F 178 " (cutoff:3.500A) removed outlier: 3.899A pdb=" N VAL F 185 " --> pdb=" O GLU F 181 " (cutoff:3.500A) Processing helix chain 'F' and resid 198 through 204 Processing helix chain 'F' and resid 220 through 228 removed outlier: 3.851A pdb=" N GLU F 224 " --> pdb=" O GLY F 220 " (cutoff:3.500A) removed outlier: 4.709A pdb=" N GLU F 227 " --> pdb=" O ILE F 223 " (cutoff:3.500A) removed outlier: 4.108A pdb=" N HIS F 228 " --> pdb=" O GLU F 224 " (cutoff:3.500A) Processing helix chain 'F' and resid 233 through 252 Processing helix chain 'F' and resid 265 through 268 removed outlier: 3.668A pdb=" N GLY F 268 " --> pdb=" O HIS F 265 " (cutoff:3.500A) No H-bonds generated for 'chain 'F' and resid 265 through 268' Processing helix chain 'F' and resid 275 through 279 Processing helix chain 'F' and resid 293 through 301 Processing helix chain 'F' and resid 303 through 319 removed outlier: 3.976A pdb=" N PHE F 314 " --> pdb=" O GLU F 310 " (cutoff:3.500A) removed outlier: 3.819A pdb=" N PHE F 315 " --> pdb=" O ALA F 311 " (cutoff:3.500A) Processing helix chain 'F' and resid 326 through 331 Processing helix chain 'F' and resid 365 through 385 removed outlier: 3.533A pdb=" N TYR F 385 " --> pdb=" O TYR F 381 " (cutoff:3.500A) Processing helix chain 'F' and resid 386 through 388 No H-bonds generated for 'chain 'F' and resid 386 through 388' Processing helix chain 'F' and resid 389 through 393 removed outlier: 3.714A pdb=" N ARG F 393 " --> pdb=" O PHE F 390 " (cutoff:3.500A) Processing helix chain 'F' and resid 400 through 412 removed outlier: 3.956A pdb=" N MET F 408 " --> pdb=" O VAL F 404 " (cutoff:3.500A) removed outlier: 3.773A pdb=" N SER F 409 " --> pdb=" O GLY F 405 " (cutoff:3.500A) Processing helix chain 'F' and resid 414 through 421 removed outlier: 3.706A pdb=" N ILE F 421 " --> pdb=" O HIS F 417 " (cutoff:3.500A) Processing helix chain 'F' and resid 431 through 444 removed outlier: 3.593A pdb=" N GLU F 435 " --> pdb=" O ASP F 431 " (cutoff:3.500A) Processing helix chain 'F' and resid 446 through 448 No H-bonds generated for 'chain 'F' and resid 446 through 448' Processing helix chain 'F' and resid 449 through 466 Processing helix chain 'F' and resid 473 through 484 removed outlier: 3.569A pdb=" N GLU F 483 " --> pdb=" O GLU F 479 " (cutoff:3.500A) Processing helix chain 'F' and resid 498 through 502 Processing helix chain 'F' and resid 503 through 507 removed outlier: 3.973A pdb=" N SER F 507 " --> pdb=" O PHE F 504 " (cutoff:3.500A) Processing helix chain 'F' and resid 513 through 532 removed outlier: 3.548A pdb=" N THR F 519 " --> pdb=" O TYR F 515 " (cutoff:3.500A) removed outlier: 3.663A pdb=" N LEU F 520 " --> pdb=" O TYR F 516 " (cutoff:3.500A) Processing helix chain 'F' and resid 538 through 542 removed outlier: 3.909A pdb=" N CYS F 542 " --> pdb=" O LEU F 539 " (cutoff:3.500A) Processing helix chain 'F' and resid 547 through 559 removed outlier: 3.523A pdb=" N GLN F 552 " --> pdb=" O THR F 548 " (cutoff:3.500A) removed outlier: 3.710A pdb=" N LYS F 553 " --> pdb=" O GLU F 549 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N LEU F 554 " --> pdb=" O ALA F 550 " (cutoff:3.500A) removed outlier: 4.275A pdb=" N MET F 557 " --> pdb=" O LYS F 553 " (cutoff:3.500A) Processing helix chain 'F' and resid 560 through 564 removed outlier: 4.305A pdb=" N GLU F 564 " --> pdb=" O GLY F 561 " (cutoff:3.500A) Processing helix chain 'F' and resid 565 through 570 Processing helix chain 'F' and resid 583 through 588 removed outlier: 3.687A pdb=" N PHE F 588 " --> pdb=" O LEU F 584 " (cutoff:3.500A) Processing helix chain 'F' and resid 588 through 596 Processing sheet with id=AA1, first strand: chain 'A' and resid 27 through 30 removed outlier: 8.659A pdb=" N ASN A 61 " --> pdb=" O TYR A 269 " (cutoff:3.500A) removed outlier: 6.658A pdb=" N TYR A 269 " --> pdb=" O ASN A 61 " (cutoff:3.500A) removed outlier: 5.615A pdb=" N SER A 205 " --> pdb=" O PRO A 225 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'A' and resid 42 through 43 removed outlier: 6.133A pdb=" N PHE A 43 " --> pdb=" O ARG C 567 " (cutoff:3.500A) removed outlier: 6.680A pdb=" N GLY C 566 " --> pdb=" O ASP C 574 " (cutoff:3.500A) removed outlier: 5.869A pdb=" N ASP C 574 " --> pdb=" O ILE C 587 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'A' and resid 47 through 55 removed outlier: 3.972A pdb=" N ASP A 287 " --> pdb=" O LYS A 278 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'A' and resid 84 through 85 removed outlier: 4.004A pdb=" N PHE A 168 " --> pdb=" O VAL A 130 " (cutoff:3.500A) removed outlier: 7.633A pdb=" N GLU A 132 " --> pdb=" O CYS A 166 " (cutoff:3.500A) removed outlier: 7.589A pdb=" N CYS A 166 " --> pdb=" O GLU A 132 " (cutoff:3.500A) removed outlier: 10.402A pdb=" N GLN A 134 " --> pdb=" O ASN A 164 " (cutoff:3.500A) removed outlier: 9.555A pdb=" N ASN A 164 " --> pdb=" O GLN A 134 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'A' and resid 311 through 319 removed outlier: 7.113A pdb=" N VAL A 595 " --> pdb=" O THR A 315 " (cutoff:3.500A) removed outlier: 4.988A pdb=" N ASN A 317 " --> pdb=" O GLY A 593 " (cutoff:3.500A) removed outlier: 6.783A pdb=" N GLY A 593 " --> pdb=" O ASN A 317 " (cutoff:3.500A) removed outlier: 4.489A pdb=" N GLY A 594 " --> pdb=" O GLN A 613 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'A' and resid 325 through 326 Processing sheet with id=AA7, first strand: chain 'A' and resid 354 through 358 Processing sheet with id=AA8, first strand: chain 'A' and resid 361 through 362 removed outlier: 6.794A pdb=" N CYS A 361 " --> pdb=" O CYS A 525 " (cutoff:3.500A) No H-bonds generated for sheet with id=AA8 Processing sheet with id=AA9, first strand: chain 'A' and resid 452 through 454 Processing sheet with id=AB1, first strand: chain 'A' and resid 473 through 474 Processing sheet with id=AB2, first strand: chain 'A' and resid 573 through 576 removed outlier: 6.579A pdb=" N GLY A 566 " --> pdb=" O ASP A 574 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'A' and resid 654 through 655 removed outlier: 6.087A pdb=" N GLU A 654 " --> pdb=" O ALA A 694 " (cutoff:3.500A) removed outlier: 8.704A pdb=" N THR A 696 " --> pdb=" O GLU A 654 " (cutoff:3.500A) removed outlier: 6.462A pdb=" N ALA A 672 " --> pdb=" O PRO A 665 " (cutoff:3.500A) Processing sheet with id=AB4, first strand: chain 'A' and resid 701 through 703 removed outlier: 7.092A pdb=" N ALA A 701 " --> pdb=" O ILE B 788 " (cutoff:3.500A) No H-bonds generated for sheet with id=AB4 Processing sheet with id=AB5, first strand: chain 'A' and resid 711 through 712 Processing sheet with id=AB6, first strand: chain 'A' and resid 717 through 728 removed outlier: 6.022A pdb=" N TYR A1067 " --> pdb=" O HIS A1048 " (cutoff:3.500A) removed outlier: 5.822A pdb=" N HIS A1048 " --> pdb=" O TYR A1067 " (cutoff:3.500A) Processing sheet with id=AB7, first strand: chain 'A' and resid 733 through 736 removed outlier: 4.485A pdb=" N LYS A 733 " --> pdb=" O LEU A 861 " (cutoff:3.500A) Processing sheet with id=AB8, first strand: chain 'A' and resid 1120 through 1125 removed outlier: 5.024A pdb=" N ALA A1087 " --> pdb=" O SER A1123 " (cutoff:3.500A) Processing sheet with id=AB9, first strand: chain 'B' and resid 27 through 30 removed outlier: 8.246A pdb=" N ASN B 61 " --> pdb=" O TYR B 269 " (cutoff:3.500A) removed outlier: 6.359A pdb=" N TYR B 269 " --> pdb=" O ASN B 61 " (cutoff:3.500A) removed outlier: 6.082A pdb=" N SER B 205 " --> pdb=" O PRO B 225 " (cutoff:3.500A) removed outlier: 9.525A pdb=" N HIS B 207 " --> pdb=" O LEU B 223 " (cutoff:3.500A) removed outlier: 9.431A pdb=" N LEU B 223 " --> pdb=" O HIS B 207 " (cutoff:3.500A) removed outlier: 6.824A pdb=" N VAL B 36 " --> pdb=" O LEU B 223 " (cutoff:3.500A) Processing sheet with id=AC1, first strand: chain 'B' and resid 47 through 55 removed outlier: 4.115A pdb=" N ASP B 287 " --> pdb=" O LYS B 278 " (cutoff:3.500A) Processing sheet with id=AC2, first strand: chain 'B' and resid 84 through 85 removed outlier: 4.765A pdb=" N PHE B 168 " --> pdb=" O VAL B 130 " (cutoff:3.500A) Processing sheet with id=AC3, first strand: chain 'B' and resid 134 through 135 removed outlier: 4.382A pdb=" N SER B 162 " --> pdb=" O GLN B 134 " (cutoff:3.500A) Processing sheet with id=AC4, first strand: chain 'B' and resid 143 through 144 removed outlier: 5.387A pdb=" N VAL B 143 " --> pdb=" O ARG B 246 " (cutoff:3.500A) No H-bonds generated for sheet with id=AC4 Processing sheet with id=AC5, first strand: chain 'B' and resid 311 through 319 removed outlier: 5.548A pdb=" N ILE B 312 " --> pdb=" O THR B 599 " (cutoff:3.500A) removed outlier: 7.556A pdb=" N THR B 599 " --> pdb=" O ILE B 312 " (cutoff:3.500A) removed outlier: 5.882A pdb=" N GLN B 314 " --> pdb=" O VAL B 597 " (cutoff:3.500A) removed outlier: 6.837A pdb=" N VAL B 597 " --> pdb=" O GLN B 314 " (cutoff:3.500A) removed outlier: 4.039A pdb=" N SER B 316 " --> pdb=" O VAL B 595 " (cutoff:3.500A) removed outlier: 4.575A pdb=" N GLY B 594 " --> pdb=" O GLN B 613 " (cutoff:3.500A) Processing sheet with id=AC6, first strand: chain 'B' and resid 325 through 326 removed outlier: 7.653A pdb=" N ILE B 326 " --> pdb=" O ASN B 542 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N VAL B 576 " --> pdb=" O LEU B 585 " (cutoff:3.500A) removed outlier: 5.973A pdb=" N ASP B 574 " --> pdb=" O ILE B 587 " (cutoff:3.500A) removed outlier: 6.595A pdb=" N GLY B 566 " --> pdb=" O ASP B 574 " (cutoff:3.500A) removed outlier: 7.018A pdb=" N PHE B 565 " --> pdb=" O PHE C 43 " (cutoff:3.500A) Processing sheet with id=AC7, first strand: chain 'B' and resid 354 through 358 Processing sheet with id=AC8, first strand: chain 'B' and resid 361 through 362 removed outlier: 7.004A pdb=" N CYS B 361 " --> pdb=" O CYS B 525 " (cutoff:3.500A) No H-bonds generated for sheet with id=AC8 Processing sheet with id=AC9, first strand: chain 'B' and resid 452 through 454 Processing sheet with id=AD1, first strand: chain 'B' and resid 473 through 474 removed outlier: 3.849A pdb=" N TYR B 473 " --> pdb=" O TYR B 489 " (cutoff:3.500A) removed outlier: 3.680A pdb=" N TYR B 489 " --> pdb=" O TYR B 473 " (cutoff:3.500A) No H-bonds generated for sheet with id=AD1 Processing sheet with id=AD2, first strand: chain 'B' and resid 654 through 660 removed outlier: 5.356A pdb=" N THR B 696 " --> pdb=" O VAL B 656 " (cutoff:3.500A) removed outlier: 6.974A pdb=" N ASN B 658 " --> pdb=" O THR B 696 " (cutoff:3.500A) removed outlier: 6.591A pdb=" N ALA B 672 " --> pdb=" O PRO B 665 " (cutoff:3.500A) Processing sheet with id=AD3, first strand: chain 'B' and resid 711 through 712 Processing sheet with id=AD4, first strand: chain 'B' and resid 717 through 728 removed outlier: 5.978A pdb=" N TYR B1067 " --> pdb=" O HIS B1048 " (cutoff:3.500A) removed outlier: 5.791A pdb=" N HIS B1048 " --> pdb=" O TYR B1067 " (cutoff:3.500A) Processing sheet with id=AD5, first strand: chain 'B' and resid 734 through 736 Processing sheet with id=AD6, first strand: chain 'B' and resid 1120 through 1125 removed outlier: 5.015A pdb=" N ALA B1087 " --> pdb=" O SER B1123 " (cutoff:3.500A) Processing sheet with id=AD7, first strand: chain 'B' and resid 1094 through 1097 Processing sheet with id=AD8, first strand: chain 'C' and resid 27 through 30 removed outlier: 8.290A pdb=" N ASN C 61 " --> pdb=" O TYR C 269 " (cutoff:3.500A) removed outlier: 5.961A pdb=" N TYR C 269 " --> pdb=" O ASN C 61 " (cutoff:3.500A) removed outlier: 5.803A pdb=" N SER C 205 " --> pdb=" O PRO C 225 " (cutoff:3.500A) Processing sheet with id=AD9, first strand: chain 'C' and resid 36 through 37 removed outlier: 7.087A pdb=" N VAL C 36 " --> pdb=" O LEU C 223 " (cutoff:3.500A) No H-bonds generated for sheet with id=AD9 Processing sheet with id=AE1, first strand: chain 'C' and resid 47 through 55 removed outlier: 3.911A pdb=" N ASP C 287 " --> pdb=" O LYS C 278 " (cutoff:3.500A) Processing sheet with id=AE2, first strand: chain 'C' and resid 84 through 85 removed outlier: 6.577A pdb=" N VAL C 126 " --> pdb=" O VAL C 171 " (cutoff:3.500A) removed outlier: 4.336A pdb=" N VAL C 171 " --> pdb=" O VAL C 126 " (cutoff:3.500A) removed outlier: 6.691A pdb=" N ILE C 128 " --> pdb=" O GLU C 169 " (cutoff:3.500A) removed outlier: 4.461A pdb=" N GLU C 169 " --> pdb=" O ILE C 128 " (cutoff:3.500A) removed outlier: 6.783A pdb=" N VAL C 130 " --> pdb=" O THR C 167 " (cutoff:3.500A) removed outlier: 5.175A pdb=" N ASN C 165 " --> pdb=" O GLU C 132 " (cutoff:3.500A) Processing sheet with id=AE3, first strand: chain 'C' and resid 84 through 85 removed outlier: 3.529A pdb=" N GLY C 103 " --> pdb=" O LEU C 241 " (cutoff:3.500A) Processing sheet with id=AE4, first strand: chain 'C' and resid 311 through 319 removed outlier: 5.482A pdb=" N ILE C 312 " --> pdb=" O THR C 599 " (cutoff:3.500A) removed outlier: 7.482A pdb=" N THR C 599 " --> pdb=" O ILE C 312 " (cutoff:3.500A) removed outlier: 5.857A pdb=" N GLN C 314 " --> pdb=" O VAL C 597 " (cutoff:3.500A) removed outlier: 6.919A pdb=" N VAL C 597 " --> pdb=" O GLN C 314 " (cutoff:3.500A) removed outlier: 3.958A pdb=" N SER C 316 " --> pdb=" O VAL C 595 " (cutoff:3.500A) removed outlier: 4.499A pdb=" N GLY C 594 " --> pdb=" O GLN C 613 " (cutoff:3.500A) Processing sheet with id=AE5, first strand: chain 'C' and resid 354 through 358 Processing sheet with id=AE6, first strand: chain 'C' and resid 452 through 454 Processing sheet with id=AE7, first strand: chain 'C' and resid 473 through 474 Processing sheet with id=AE8, first strand: chain 'C' and resid 654 through 655 removed outlier: 6.114A pdb=" N GLU C 654 " --> pdb=" O ALA C 694 " (cutoff:3.500A) removed outlier: 8.654A pdb=" N THR C 696 " --> pdb=" O GLU C 654 " (cutoff:3.500A) removed outlier: 6.524A pdb=" N ALA C 672 " --> pdb=" O PRO C 665 " (cutoff:3.500A) Processing sheet with id=AE9, first strand: chain 'C' and resid 711 through 713 Processing sheet with id=AF1, first strand: chain 'C' and resid 717 through 728 removed outlier: 6.004A pdb=" N TYR C1067 " --> pdb=" O HIS C1048 " (cutoff:3.500A) removed outlier: 5.804A pdb=" N HIS C1048 " --> pdb=" O TYR C1067 " (cutoff:3.500A) Processing sheet with id=AF2, first strand: chain 'C' and resid 733 through 736 removed outlier: 4.586A pdb=" N LYS C 733 " --> pdb=" O LEU C 861 " (cutoff:3.500A) Processing sheet with id=AF3, first strand: chain 'C' and resid 1120 through 1125 removed outlier: 4.876A pdb=" N ALA C1087 " --> pdb=" O SER C1123 " (cutoff:3.500A) Processing sheet with id=AF4, first strand: chain 'C' and resid 1094 through 1097 Processing sheet with id=AF5, first strand: chain 'D' and resid 132 through 133 Processing sheet with id=AF6, first strand: chain 'D' and resid 347 through 352 removed outlier: 5.903A pdb=" N ASP D 355 " --> pdb=" O LEU D 351 " (cutoff:3.500A) Processing sheet with id=AF7, first strand: chain 'E' and resid 132 through 133 removed outlier: 3.501A pdb=" N VAL E 132 " --> pdb=" O LEU E 142 " (cutoff:3.500A) Processing sheet with id=AF8, first strand: chain 'E' and resid 347 through 350 Processing sheet with id=AF9, first strand: chain 'F' and resid 132 through 133 Processing sheet with id=AG1, first strand: chain 'F' and resid 262 through 263 removed outlier: 7.354A pdb=" N LEU F 262 " --> pdb=" O VAL F 488 " (cutoff:3.500A) No H-bonds generated for sheet with id=AG1 Processing sheet with id=AG2, first strand: chain 'F' and resid 347 through 350 1702 hydrogen bonds defined for protein. 4737 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: 16.53 Time building geometry restraints manager: 17.26 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.22 - 1.34: 12715 1.34 - 1.46: 10459 1.46 - 1.58: 17675 1.58 - 1.71: 0 1.71 - 1.83: 288 Bond restraints: 41137 Sorted by residual: bond pdb=" C1 NAG P 1 " pdb=" O5 NAG P 1 " ideal model delta sigma weight residual 1.406 1.462 -0.056 2.00e-02 2.50e+03 7.80e+00 bond pdb=" C1 NAG K 1 " pdb=" O5 NAG K 1 " ideal model delta sigma weight residual 1.406 1.460 -0.054 2.00e-02 2.50e+03 7.31e+00 bond pdb=" C LYS A 790 " pdb=" N THR A 791 " ideal model delta sigma weight residual 1.331 1.260 0.071 2.83e-02 1.25e+03 6.27e+00 bond pdb=" C LYS B 790 " pdb=" N THR B 791 " ideal model delta sigma weight residual 1.331 1.272 0.059 2.83e-02 1.25e+03 4.39e+00 bond pdb=" C1 NAG Y 1 " pdb=" O5 NAG Y 1 " ideal model delta sigma weight residual 1.406 1.445 -0.039 2.00e-02 2.50e+03 3.76e+00 ... (remaining 41132 not shown) Histogram of bond angle deviations from ideal: 97.74 - 105.00: 736 105.00 - 112.26: 20824 112.26 - 119.52: 13249 119.52 - 126.78: 20556 126.78 - 134.03: 590 Bond angle restraints: 55955 Sorted by residual: angle pdb=" C PHE B 559 " pdb=" N LEU B 560 " pdb=" CA LEU B 560 " ideal model delta sigma weight residual 120.68 113.14 7.54 1.52e+00 4.33e-01 2.46e+01 angle pdb=" CA GLY C 548 " pdb=" C GLY C 548 " pdb=" N THR C 549 " ideal model delta sigma weight residual 114.58 117.68 -3.10 8.60e-01 1.35e+00 1.30e+01 angle pdb=" N VAL F 59 " pdb=" CA VAL F 59 " pdb=" C VAL F 59 " ideal model delta sigma weight residual 112.12 109.41 2.71 8.40e-01 1.42e+00 1.04e+01 angle pdb=" C GLU F 189 " pdb=" N MET F 190 " pdb=" CA MET F 190 " ideal model delta sigma weight residual 121.58 115.51 6.07 1.95e+00 2.63e-01 9.68e+00 angle pdb=" CA CYS B 166 " pdb=" CB CYS B 166 " pdb=" SG CYS B 166 " ideal model delta sigma weight residual 114.40 121.54 -7.14 2.30e+00 1.89e-01 9.64e+00 ... (remaining 55950 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 22.85: 23761 22.85 - 45.70: 1502 45.70 - 68.54: 180 68.54 - 91.39: 54 91.39 - 114.24: 42 Dihedral angle restraints: 25539 sinusoidal: 11220 harmonic: 14319 Sorted by residual: dihedral pdb=" CB CYS B 291 " pdb=" SG CYS B 291 " pdb=" SG CYS B 301 " pdb=" CB CYS B 301 " ideal model delta sinusoidal sigma weight residual 93.00 -178.11 -88.89 1 1.00e+01 1.00e-02 9.41e+01 dihedral pdb=" CB CYS A 738 " pdb=" SG CYS A 738 " pdb=" SG CYS A 760 " pdb=" CB CYS A 760 " ideal model delta sinusoidal sigma weight residual -86.00 -1.61 -84.39 1 1.00e+01 1.00e-02 8.66e+01 dihedral pdb=" CB CYS C 662 " pdb=" SG CYS C 662 " pdb=" SG CYS C 671 " pdb=" CB CYS C 671 " ideal model delta sinusoidal sigma weight residual -86.00 -165.70 79.70 1 1.00e+01 1.00e-02 7.88e+01 ... (remaining 25536 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.087: 5903 0.087 - 0.173: 503 0.173 - 0.260: 8 0.260 - 0.346: 5 0.346 - 0.433: 1 Chirality restraints: 6420 Sorted by residual: chirality pdb=" C1 NAG A2001 " pdb=" ND2 ASN A 61 " pdb=" C2 NAG A2001 " pdb=" O5 NAG A2001 " both_signs ideal model delta sigma weight residual False -2.40 -1.97 -0.43 2.00e-01 2.50e+01 4.68e+00 chirality pdb=" C1 NAG P 1 " pdb=" ND2 ASN A1134 " pdb=" C2 NAG P 1 " pdb=" O5 NAG P 1 " both_signs ideal model delta sigma weight residual False -2.40 -2.08 -0.32 2.00e-01 2.50e+01 2.62e+00 chirality pdb=" C1 NAG B2004 " pdb=" ND2 ASN B 603 " pdb=" C2 NAG B2004 " pdb=" O5 NAG B2004 " both_signs ideal model delta sigma weight residual False -2.40 -2.09 -0.31 2.00e-01 2.50e+01 2.39e+00 ... (remaining 6417 not shown) Planarity restraints: 7173 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CB PHE B 906 " -0.024 2.00e-02 2.50e+03 2.30e-02 9.27e+00 pdb=" CG PHE B 906 " 0.053 2.00e-02 2.50e+03 pdb=" CD1 PHE B 906 " -0.014 2.00e-02 2.50e+03 pdb=" CD2 PHE B 906 " -0.004 2.00e-02 2.50e+03 pdb=" CE1 PHE B 906 " -0.000 2.00e-02 2.50e+03 pdb=" CE2 PHE B 906 " -0.010 2.00e-02 2.50e+03 pdb=" CZ PHE B 906 " -0.000 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB PHE A 906 " -0.015 2.00e-02 2.50e+03 1.65e-02 4.76e+00 pdb=" CG PHE A 906 " 0.038 2.00e-02 2.50e+03 pdb=" CD1 PHE A 906 " -0.013 2.00e-02 2.50e+03 pdb=" CD2 PHE A 906 " -0.006 2.00e-02 2.50e+03 pdb=" CE1 PHE A 906 " 0.002 2.00e-02 2.50e+03 pdb=" CE2 PHE A 906 " -0.005 2.00e-02 2.50e+03 pdb=" CZ PHE A 906 " -0.002 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C TYR A 138 " -0.034 5.00e-02 4.00e+02 5.23e-02 4.38e+00 pdb=" N PRO A 139 " 0.090 5.00e-02 4.00e+02 pdb=" CA PRO A 139 " -0.027 5.00e-02 4.00e+02 pdb=" CD PRO A 139 " -0.029 5.00e-02 4.00e+02 ... (remaining 7170 not shown) Histogram of nonbonded interaction distances: 2.15 - 2.70: 1206 2.70 - 3.25: 40194 3.25 - 3.80: 63695 3.80 - 4.35: 79031 4.35 - 4.90: 133091 Nonbonded interactions: 317217 Sorted by model distance: nonbonded pdb=" NH1 ARG C 346 " pdb=" O PHE C 347 " model vdw 2.147 2.520 nonbonded pdb=" OG SER C 349 " pdb=" O LEU C 452 " model vdw 2.155 2.440 nonbonded pdb=" OG SER A 349 " pdb=" O LEU A 452 " model vdw 2.158 2.440 nonbonded pdb=" OG1 THR A 716 " pdb=" O GLN A1071 " model vdw 2.163 2.440 nonbonded pdb=" O VAL E 226 " pdb=" OH TYR E 516 " model vdw 2.166 2.440 ... (remaining 317212 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' and (resid 14 through 1146 or resid 2001 through 2007)) selection = chain 'B' selection = (chain 'C' and (resid 14 through 1146 or resid 2001 through 2007)) } ncs_group { reference = (chain 'D' and resid 19 through 614) selection = chain 'E' selection = chain 'F' } ncs_group { reference = chain 'G' selection = chain 'H' selection = chain 'I' selection = chain 'J' selection = chain 'K' selection = chain 'L' selection = chain 'M' selection = chain 'N' selection = chain 'O' selection = chain 'P' selection = chain 'Q' selection = chain 'R' selection = chain 'S' selection = chain 'T' selection = chain 'U' selection = chain 'V' selection = chain 'W' selection = chain 'X' selection = chain 'Y' selection = chain 'Z' selection = chain 'a' selection = chain 'b' selection = chain 'c' selection = chain 'd' selection = chain 'e' selection = chain 'f' selection = chain 'g' selection = chain 'h' selection = chain 'i' selection = chain 'j' } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as individual isotropic Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 2.560 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: 0.030 Extract box with map and model: 14.290 Check model and map are aligned: 0.640 Set scattering table: 0.410 Process input model: 101.580 Find NCS groups from input model: 3.270 Set up NCS constraints: 0.690 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.020 Load rotamer database and sin/cos tables:12.580 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 136.070 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7666 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 : 0.005 0.071 41137 Z= 0.328 Angle : 0.627 12.445 55955 Z= 0.317 Chirality : 0.046 0.433 6420 Planarity : 0.004 0.052 7115 Dihedral : 14.992 114.241 16185 Min Nonbonded Distance : 2.147 Molprobity Statistics. All-atom Clashscore : 10.09 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.69 % Favored : 94.31 % Rotamer: Outliers : 0.00 % Allowed : 0.30 % Favored : 99.70 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.33 (0.12), residues: 4848 helix: 1.09 (0.13), residues: 1642 sheet: 0.15 (0.18), residues: 735 loop : -1.27 (0.12), residues: 2471 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.032 0.001 TRP A 886 HIS 0.005 0.001 HIS B1064 PHE 0.053 0.001 PHE B 906 TYR 0.020 0.001 TYR A 873 ARG 0.012 0.000 ARG C 509 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9696 Ramachandran restraints generated. 4848 Oldfield, 0 Emsley, 4848 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9696 Ramachandran restraints generated. 4848 Oldfield, 0 Emsley, 4848 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 248 residues out of total 4296 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 248 time to evaluate : 4.421 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: B 105 ILE cc_start: 0.7787 (pt) cc_final: 0.7573 (pp) REVERT: B 641 ASN cc_start: 0.8133 (m-40) cc_final: 0.7685 (p0) REVERT: C 133 PHE cc_start: 0.8263 (m-80) cc_final: 0.7727 (m-80) REVERT: D 215 TYR cc_start: 0.7561 (m-10) cc_final: 0.7352 (m-10) REVERT: D 332 MET cc_start: 0.5870 (tmm) cc_final: 0.5223 (tmm) REVERT: E 82 MET cc_start: 0.4314 (ppp) cc_final: 0.3656 (mpp) REVERT: E 332 MET cc_start: -0.0288 (ptm) cc_final: -0.0686 (ttt) REVERT: E 360 MET cc_start: -0.0542 (tpp) cc_final: -0.1119 (mtp) REVERT: E 366 MET cc_start: 0.0600 (tpt) cc_final: 0.0292 (tpt) REVERT: E 383 MET cc_start: 0.5061 (ptp) cc_final: 0.3299 (ppp) REVERT: E 557 MET cc_start: 0.2737 (tmm) cc_final: 0.2180 (ppp) REVERT: F 249 MET cc_start: 0.2330 (tpp) cc_final: 0.2128 (ttm) REVERT: F 462 MET cc_start: 0.3428 (ptt) cc_final: 0.3173 (ptt) REVERT: F 480 MET cc_start: 0.2608 (ptt) cc_final: 0.1648 (tmm) REVERT: F 601 ASN cc_start: 0.2622 (p0) cc_final: 0.2222 (m-40) outliers start: 0 outliers final: 1 residues processed: 248 average time/residue: 1.3130 time to fit residues: 410.2013 Evaluate side-chains 188 residues out of total 4296 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 187 time to evaluate : 3.395 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 84 LEU Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 486 random chunks: chunk 410 optimal weight: 30.0000 chunk 368 optimal weight: 30.0000 chunk 204 optimal weight: 0.9980 chunk 125 optimal weight: 0.9990 chunk 248 optimal weight: 5.9990 chunk 196 optimal weight: 1.9990 chunk 380 optimal weight: 9.9990 chunk 147 optimal weight: 30.0000 chunk 231 optimal weight: 0.9980 chunk 283 optimal weight: 0.9980 chunk 441 optimal weight: 50.0000 overall best weight: 1.1984 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 81 ASN A 450 ASN ** A 487 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 764 ASN A 957 GLN ** B 134 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 493 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B1002 GLN ** C 774 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 81 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 81 GLN ** E 290 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 378 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 378 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** F 508 ASN Total number of N/Q/H flips: 7 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7676 moved from start: 0.0809 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.043 41137 Z= 0.209 Angle : 0.576 13.978 55955 Z= 0.287 Chirality : 0.045 0.457 6420 Planarity : 0.004 0.046 7115 Dihedral : 9.698 101.996 7136 Min Nonbonded Distance : 2.126 Molprobity Statistics. All-atom Clashscore : 8.91 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.72 % Favored : 95.28 % Rotamer: Outliers : 0.68 % Allowed : 7.10 % Favored : 92.23 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.10 (0.12), residues: 4848 helix: 1.42 (0.13), residues: 1656 sheet: 0.21 (0.18), residues: 742 loop : -1.24 (0.12), residues: 2450 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.022 0.001 TRP A 886 HIS 0.007 0.001 HIS B1088 PHE 0.029 0.001 PHE B 906 TYR 0.022 0.001 TYR A1067 ARG 0.008 0.000 ARG B1039 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9696 Ramachandran restraints generated. 4848 Oldfield, 0 Emsley, 4848 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9696 Ramachandran restraints generated. 4848 Oldfield, 0 Emsley, 4848 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 236 residues out of total 4296 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 29 poor density : 207 time to evaluate : 4.765 Fit side-chains revert: symmetry clash REVERT: B 105 ILE cc_start: 0.7725 (pt) cc_final: 0.7491 (pp) REVERT: B 153 MET cc_start: 0.4294 (pp-130) cc_final: 0.4029 (pp-130) REVERT: B 641 ASN cc_start: 0.8146 (m-40) cc_final: 0.7632 (p0) REVERT: C 153 MET cc_start: 0.4601 (OUTLIER) cc_final: 0.4381 (pp-130) REVERT: D 213 ASP cc_start: 0.7887 (p0) cc_final: 0.7535 (t70) REVERT: D 332 MET cc_start: 0.5857 (tmm) cc_final: 0.5255 (tmm) REVERT: E 82 MET cc_start: 0.4342 (ppp) cc_final: 0.3553 (mpp) REVERT: E 332 MET cc_start: -0.0692 (ptm) cc_final: -0.0970 (ttt) REVERT: E 360 MET cc_start: -0.0455 (tpp) cc_final: -0.1002 (mtp) REVERT: E 383 MET cc_start: 0.5020 (ptp) cc_final: 0.3952 (ppp) REVERT: E 557 MET cc_start: 0.2906 (tmm) cc_final: 0.2411 (ppp) REVERT: F 249 MET cc_start: 0.2603 (tpp) cc_final: 0.2313 (ttm) REVERT: F 462 MET cc_start: 0.3418 (ptt) cc_final: 0.3203 (ptt) REVERT: F 480 MET cc_start: 0.2567 (ptt) cc_final: 0.1764 (tmm) REVERT: F 579 MET cc_start: 0.1021 (tpp) cc_final: 0.0663 (tpp) REVERT: F 601 ASN cc_start: 0.2664 (p0) cc_final: 0.2251 (m-40) outliers start: 29 outliers final: 11 residues processed: 224 average time/residue: 1.3109 time to fit residues: 371.4325 Evaluate side-chains 188 residues out of total 4296 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 12 poor density : 176 time to evaluate : 4.548 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 417 THR Chi-restraints excluded: chain A residue 427 ASP Chi-restraints excluded: chain A residue 547 THR Chi-restraints excluded: chain A residue 620 VAL Chi-restraints excluded: chain B residue 551 VAL Chi-restraints excluded: chain B residue 826 VAL Chi-restraints excluded: chain B residue 900 MET Chi-restraints excluded: chain C residue 153 MET Chi-restraints excluded: chain C residue 529 LYS Chi-restraints excluded: chain C residue 742 ILE Chi-restraints excluded: chain C residue 794 ILE Chi-restraints excluded: chain C residue 1132 ILE Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 486 random chunks: chunk 245 optimal weight: 20.0000 chunk 136 optimal weight: 20.0000 chunk 367 optimal weight: 9.9990 chunk 300 optimal weight: 0.0050 chunk 121 optimal weight: 4.9990 chunk 442 optimal weight: 8.9990 chunk 477 optimal weight: 50.0000 chunk 393 optimal weight: 20.0000 chunk 438 optimal weight: 20.0000 chunk 150 optimal weight: 0.5980 chunk 354 optimal weight: 20.0000 overall best weight: 4.9200 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 450 ASN ** A 487 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 493 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 957 GLN ** B 134 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 493 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 901 GLN B 914 ASN C 774 GLN ** D 34 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 81 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 378 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 290 ASN ** E 378 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** F 472 GLN F 508 ASN Total number of N/Q/H flips: 8 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7787 moved from start: 0.1393 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.010 0.117 41137 Z= 0.661 Angle : 0.777 15.620 55955 Z= 0.392 Chirality : 0.054 0.426 6420 Planarity : 0.005 0.052 7115 Dihedral : 9.296 109.021 7134 Min Nonbonded Distance : 2.054 Molprobity Statistics. All-atom Clashscore : 10.88 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.37 % Favored : 93.63 % Rotamer: Outliers : 2.03 % Allowed : 11.50 % Favored : 86.48 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.02 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.62 (0.12), residues: 4848 helix: 1.02 (0.13), residues: 1663 sheet: -0.13 (0.18), residues: 747 loop : -1.57 (0.12), residues: 2438 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.035 0.002 TRP A 886 HIS 0.014 0.002 HIS B1048 PHE 0.041 0.003 PHE C1121 TYR 0.031 0.002 TYR B 170 ARG 0.017 0.001 ARG B1039 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9696 Ramachandran restraints generated. 4848 Oldfield, 0 Emsley, 4848 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9696 Ramachandran restraints generated. 4848 Oldfield, 0 Emsley, 4848 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 277 residues out of total 4296 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 87 poor density : 190 time to evaluate : 4.946 Fit side-chains REVERT: A 540 ASN cc_start: 0.8517 (OUTLIER) cc_final: 0.8219 (p0) REVERT: A 574 ASP cc_start: 0.7698 (m-30) cc_final: 0.7332 (m-30) REVERT: A 1142 GLN cc_start: 0.8120 (tp-100) cc_final: 0.7718 (tp-100) REVERT: B 105 ILE cc_start: 0.7883 (pt) cc_final: 0.7608 (pp) REVERT: B 641 ASN cc_start: 0.8354 (m-40) cc_final: 0.7611 (p0) REVERT: B 1039 ARG cc_start: 0.8746 (OUTLIER) cc_final: 0.6801 (mtp180) REVERT: C 133 PHE cc_start: 0.8517 (m-80) cc_final: 0.7939 (m-80) REVERT: C 153 MET cc_start: 0.4606 (OUTLIER) cc_final: 0.4405 (pp-130) REVERT: C 540 ASN cc_start: 0.8356 (OUTLIER) cc_final: 0.8099 (p0) REVERT: C 957 GLN cc_start: 0.8079 (tt0) cc_final: 0.7862 (tm-30) REVERT: D 332 MET cc_start: 0.6096 (tmm) cc_final: 0.5307 (tmm) REVERT: D 498 CYS cc_start: 0.3950 (t) cc_final: 0.3627 (t) REVERT: E 82 MET cc_start: 0.4364 (ppp) cc_final: 0.3596 (mpp) REVERT: E 360 MET cc_start: -0.0575 (tpp) cc_final: -0.0973 (mtp) REVERT: E 366 MET cc_start: 0.1192 (tpt) cc_final: 0.0655 (mmm) REVERT: E 383 MET cc_start: 0.4945 (ptp) cc_final: 0.3839 (ppp) REVERT: E 557 MET cc_start: 0.2674 (tmm) cc_final: 0.2080 (ppp) REVERT: F 249 MET cc_start: 0.2611 (tpp) cc_final: 0.2307 (ttm) REVERT: F 480 MET cc_start: 0.2580 (ptt) cc_final: 0.1873 (tmm) REVERT: F 579 MET cc_start: 0.1282 (tpp) cc_final: 0.0978 (tpp) REVERT: F 601 ASN cc_start: 0.2892 (p0) cc_final: 0.2551 (m-40) outliers start: 87 outliers final: 45 residues processed: 261 average time/residue: 1.1861 time to fit residues: 399.5511 Evaluate side-chains 224 residues out of total 4296 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 49 poor density : 175 time to evaluate : 4.471 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 153 MET Chi-restraints excluded: chain A residue 189 LEU Chi-restraints excluded: chain A residue 350 VAL Chi-restraints excluded: chain A residue 387 LEU Chi-restraints excluded: chain A residue 417 THR Chi-restraints excluded: chain A residue 427 ASP Chi-restraints excluded: chain A residue 503 VAL Chi-restraints excluded: chain A residue 540 ASN Chi-restraints excluded: chain A residue 620 VAL Chi-restraints excluded: chain A residue 705 VAL Chi-restraints excluded: chain A residue 729 VAL Chi-restraints excluded: chain A residue 826 VAL Chi-restraints excluded: chain A residue 900 MET Chi-restraints excluded: chain A residue 934 ILE Chi-restraints excluded: chain A residue 977 LEU Chi-restraints excluded: chain A residue 1057 PRO Chi-restraints excluded: chain A residue 1105 THR Chi-restraints excluded: chain A residue 1123 SER Chi-restraints excluded: chain B residue 208 THR Chi-restraints excluded: chain B residue 318 PHE Chi-restraints excluded: chain B residue 551 VAL Chi-restraints excluded: chain B residue 705 VAL Chi-restraints excluded: chain B residue 742 ILE Chi-restraints excluded: chain B residue 826 VAL Chi-restraints excluded: chain B residue 900 MET Chi-restraints excluded: chain B residue 1039 ARG Chi-restraints excluded: chain B residue 1104 VAL Chi-restraints excluded: chain C residue 153 MET Chi-restraints excluded: chain C residue 529 LYS Chi-restraints excluded: chain C residue 540 ASN Chi-restraints excluded: chain C residue 551 VAL Chi-restraints excluded: chain C residue 588 THR Chi-restraints excluded: chain C residue 620 VAL Chi-restraints excluded: chain C residue 705 VAL Chi-restraints excluded: chain C residue 729 VAL Chi-restraints excluded: chain C residue 742 ILE Chi-restraints excluded: chain C residue 794 ILE Chi-restraints excluded: chain C residue 826 VAL Chi-restraints excluded: chain C residue 878 LEU Chi-restraints excluded: chain C residue 883 THR Chi-restraints excluded: chain C residue 934 ILE Chi-restraints excluded: chain C residue 940 SER Chi-restraints excluded: chain C residue 1040 VAL Chi-restraints excluded: chain C residue 1057 PRO Chi-restraints excluded: chain C residue 1105 THR Chi-restraints excluded: chain C residue 1128 VAL Chi-restraints excluded: chain C residue 1132 ILE Chi-restraints excluded: chain D residue 212 VAL Chi-restraints excluded: chain E residue 290 ASN Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 486 random chunks: chunk 436 optimal weight: 30.0000 chunk 332 optimal weight: 30.0000 chunk 229 optimal weight: 5.9990 chunk 48 optimal weight: 0.9980 chunk 211 optimal weight: 10.0000 chunk 296 optimal weight: 0.5980 chunk 443 optimal weight: 9.9990 chunk 469 optimal weight: 50.0000 chunk 231 optimal weight: 1.9990 chunk 420 optimal weight: 30.0000 chunk 126 optimal weight: 2.9990 overall best weight: 2.5186 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 450 ASN ** A 487 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 703 ASN A 957 GLN ** B 493 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 606 ASN ** D 81 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 378 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 378 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 378 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7746 moved from start: 0.1461 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.071 41137 Z= 0.355 Angle : 0.631 14.876 55955 Z= 0.316 Chirality : 0.047 0.452 6420 Planarity : 0.004 0.049 7115 Dihedral : 8.751 108.446 7134 Min Nonbonded Distance : 2.084 Molprobity Statistics. All-atom Clashscore : 9.69 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.30 % Favored : 94.70 % Rotamer: Outliers : 2.14 % Allowed : 13.38 % Favored : 84.47 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.47 (0.12), residues: 4848 helix: 1.21 (0.13), residues: 1655 sheet: -0.09 (0.18), residues: 744 loop : -1.50 (0.12), residues: 2449 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.001 TRP A 886 HIS 0.009 0.001 HIS A1088 PHE 0.026 0.002 PHE C1121 TYR 0.020 0.001 TYR A1067 ARG 0.011 0.000 ARG B1039 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9696 Ramachandran restraints generated. 4848 Oldfield, 0 Emsley, 4848 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9696 Ramachandran restraints generated. 4848 Oldfield, 0 Emsley, 4848 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 275 residues out of total 4296 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 92 poor density : 183 time to evaluate : 4.574 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 540 ASN cc_start: 0.8365 (OUTLIER) cc_final: 0.8122 (p0) REVERT: A 574 ASP cc_start: 0.7692 (m-30) cc_final: 0.7299 (m-30) REVERT: A 703 ASN cc_start: 0.8550 (OUTLIER) cc_final: 0.8338 (p0) REVERT: A 878 LEU cc_start: 0.8920 (OUTLIER) cc_final: 0.8557 (tt) REVERT: A 934 ILE cc_start: 0.8509 (OUTLIER) cc_final: 0.8122 (mt) REVERT: A 1142 GLN cc_start: 0.8190 (tp-100) cc_final: 0.7806 (tp-100) REVERT: B 153 MET cc_start: 0.4325 (pp-130) cc_final: 0.4117 (pp-130) REVERT: B 641 ASN cc_start: 0.8330 (m-40) cc_final: 0.7599 (p0) REVERT: B 1039 ARG cc_start: 0.8704 (OUTLIER) cc_final: 0.7534 (ptm160) REVERT: C 133 PHE cc_start: 0.8347 (m-80) cc_final: 0.7774 (m-80) REVERT: C 153 MET cc_start: 0.4692 (OUTLIER) cc_final: 0.4465 (pp-130) REVERT: C 740 MET cc_start: 0.8853 (OUTLIER) cc_final: 0.8492 (ttp) REVERT: C 1039 ARG cc_start: 0.8836 (OUTLIER) cc_final: 0.6625 (ptm160) REVERT: D 62 MET cc_start: 0.8598 (mpp) cc_final: 0.8010 (pmm) REVERT: D 332 MET cc_start: 0.5895 (tmm) cc_final: 0.5168 (tmm) REVERT: D 408 MET cc_start: 0.7641 (OUTLIER) cc_final: 0.7291 (tpp) REVERT: D 498 CYS cc_start: 0.3925 (t) cc_final: 0.3414 (t) REVERT: E 82 MET cc_start: 0.4399 (ppp) cc_final: 0.3572 (mpp) REVERT: E 366 MET cc_start: 0.1251 (tpt) cc_final: 0.0708 (mmm) REVERT: E 383 MET cc_start: 0.4923 (ptp) cc_final: 0.3928 (ppp) REVERT: E 557 MET cc_start: 0.2639 (tmm) cc_final: 0.2047 (ppp) REVERT: F 249 MET cc_start: 0.2715 (tpp) cc_final: 0.2421 (ttm) REVERT: F 462 MET cc_start: 0.4177 (ptt) cc_final: 0.3402 (mmt) REVERT: F 480 MET cc_start: 0.2613 (ptt) cc_final: 0.1505 (tmm) REVERT: F 579 MET cc_start: 0.1208 (tpp) cc_final: 0.0878 (tpp) outliers start: 92 outliers final: 42 residues processed: 260 average time/residue: 1.1697 time to fit residues: 394.4327 Evaluate side-chains 227 residues out of total 4296 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 51 poor density : 176 time to evaluate : 4.427 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 189 LEU Chi-restraints excluded: chain A residue 242 LEU Chi-restraints excluded: chain A residue 312 ILE Chi-restraints excluded: chain A residue 417 THR Chi-restraints excluded: chain A residue 427 ASP Chi-restraints excluded: chain A residue 503 VAL Chi-restraints excluded: chain A residue 540 ASN Chi-restraints excluded: chain A residue 581 THR Chi-restraints excluded: chain A residue 620 VAL Chi-restraints excluded: chain A residue 703 ASN Chi-restraints excluded: chain A residue 705 VAL Chi-restraints excluded: chain A residue 729 VAL Chi-restraints excluded: chain A residue 785 VAL Chi-restraints excluded: chain A residue 821 LEU Chi-restraints excluded: chain A residue 826 VAL Chi-restraints excluded: chain A residue 878 LEU Chi-restraints excluded: chain A residue 900 MET Chi-restraints excluded: chain A residue 934 ILE Chi-restraints excluded: chain B residue 90 VAL Chi-restraints excluded: chain B residue 318 PHE Chi-restraints excluded: chain B residue 551 VAL Chi-restraints excluded: chain B residue 705 VAL Chi-restraints excluded: chain B residue 740 MET Chi-restraints excluded: chain B residue 742 ILE Chi-restraints excluded: chain B residue 785 VAL Chi-restraints excluded: chain B residue 826 VAL Chi-restraints excluded: chain B residue 900 MET Chi-restraints excluded: chain B residue 1039 ARG Chi-restraints excluded: chain C residue 47 VAL Chi-restraints excluded: chain C residue 153 MET Chi-restraints excluded: chain C residue 529 LYS Chi-restraints excluded: chain C residue 540 ASN Chi-restraints excluded: chain C residue 551 VAL Chi-restraints excluded: chain C residue 705 VAL Chi-restraints excluded: chain C residue 729 VAL Chi-restraints excluded: chain C residue 740 MET Chi-restraints excluded: chain C residue 742 ILE Chi-restraints excluded: chain C residue 759 PHE Chi-restraints excluded: chain C residue 794 ILE Chi-restraints excluded: chain C residue 826 VAL Chi-restraints excluded: chain C residue 934 ILE Chi-restraints excluded: chain C residue 940 SER Chi-restraints excluded: chain C residue 990 GLU Chi-restraints excluded: chain C residue 1039 ARG Chi-restraints excluded: chain C residue 1097 SER Chi-restraints excluded: chain C residue 1104 VAL Chi-restraints excluded: chain C residue 1132 ILE Chi-restraints excluded: chain D residue 376 MET Chi-restraints excluded: chain D residue 408 MET Chi-restraints excluded: chain F residue 209 VAL Chi-restraints excluded: chain F residue 233 ILE Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 486 random chunks: chunk 391 optimal weight: 6.9990 chunk 266 optimal weight: 0.8980 chunk 6 optimal weight: 10.0000 chunk 349 optimal weight: 20.0000 chunk 193 optimal weight: 0.7980 chunk 400 optimal weight: 20.0000 chunk 324 optimal weight: 50.0000 chunk 0 optimal weight: 40.0000 chunk 239 optimal weight: 0.7980 chunk 421 optimal weight: 8.9990 chunk 118 optimal weight: 1.9990 overall best weight: 2.2984 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 81 ASN A 450 ASN ** A 487 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 703 ASN A 957 GLN ** B 493 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 914 ASN ** D 81 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 378 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 378 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 378 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7741 moved from start: 0.1566 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.082 41137 Z= 0.329 Angle : 0.621 15.012 55955 Z= 0.311 Chirality : 0.047 0.452 6420 Planarity : 0.004 0.050 7115 Dihedral : 8.421 108.855 7134 Min Nonbonded Distance : 2.094 Molprobity Statistics. All-atom Clashscore : 9.65 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.75 % Favored : 94.25 % Rotamer: Outliers : 2.47 % Allowed : 14.25 % Favored : 83.29 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.42 (0.12), residues: 4848 helix: 1.27 (0.13), residues: 1657 sheet: -0.05 (0.18), residues: 745 loop : -1.49 (0.12), residues: 2446 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.001 TRP A 886 HIS 0.008 0.001 HIS A1088 PHE 0.024 0.002 PHE C1121 TYR 0.019 0.001 TYR C1067 ARG 0.009 0.000 ARG B1039 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9696 Ramachandran restraints generated. 4848 Oldfield, 0 Emsley, 4848 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9696 Ramachandran restraints generated. 4848 Oldfield, 0 Emsley, 4848 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 286 residues out of total 4296 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 106 poor density : 180 time to evaluate : 4.284 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 540 ASN cc_start: 0.8381 (OUTLIER) cc_final: 0.8133 (p0) REVERT: A 574 ASP cc_start: 0.7630 (m-30) cc_final: 0.7230 (m-30) REVERT: A 703 ASN cc_start: 0.8681 (OUTLIER) cc_final: 0.8467 (p0) REVERT: A 878 LEU cc_start: 0.8923 (OUTLIER) cc_final: 0.8565 (tt) REVERT: A 896 ILE cc_start: 0.8396 (OUTLIER) cc_final: 0.8118 (tp) REVERT: A 934 ILE cc_start: 0.8516 (OUTLIER) cc_final: 0.8169 (mt) REVERT: A 1039 ARG cc_start: 0.8763 (OUTLIER) cc_final: 0.7263 (ptm160) REVERT: B 153 MET cc_start: 0.4202 (OUTLIER) cc_final: 0.3750 (pp-130) REVERT: B 641 ASN cc_start: 0.8325 (m-40) cc_final: 0.7594 (p0) REVERT: B 1039 ARG cc_start: 0.8691 (OUTLIER) cc_final: 0.7260 (ptm160) REVERT: C 133 PHE cc_start: 0.8351 (m-80) cc_final: 0.7825 (m-80) REVERT: C 153 MET cc_start: 0.4431 (OUTLIER) cc_final: 0.4187 (pp-130) REVERT: C 740 MET cc_start: 0.8866 (OUTLIER) cc_final: 0.8517 (ttp) REVERT: C 1039 ARG cc_start: 0.8834 (OUTLIER) cc_final: 0.7274 (mtp180) REVERT: D 176 LEU cc_start: 0.4970 (OUTLIER) cc_final: 0.4723 (pp) REVERT: D 332 MET cc_start: 0.5941 (tmm) cc_final: 0.5226 (tmm) REVERT: D 408 MET cc_start: 0.7661 (OUTLIER) cc_final: 0.7287 (tpp) REVERT: E 82 MET cc_start: 0.4406 (ppp) cc_final: 0.3542 (mpp) REVERT: E 366 MET cc_start: 0.1265 (tpt) cc_final: 0.0703 (mmm) REVERT: E 383 MET cc_start: 0.5011 (ptp) cc_final: 0.3932 (ppp) REVERT: E 557 MET cc_start: 0.2670 (tmm) cc_final: 0.2098 (ppp) REVERT: F 249 MET cc_start: 0.2721 (tpp) cc_final: 0.2292 (ttt) REVERT: F 462 MET cc_start: 0.4348 (ptt) cc_final: 0.3565 (mmt) REVERT: F 480 MET cc_start: 0.2524 (ptt) cc_final: 0.1435 (tmm) REVERT: F 579 MET cc_start: 0.1208 (tpp) cc_final: 0.0847 (tpp) outliers start: 106 outliers final: 60 residues processed: 270 average time/residue: 1.1963 time to fit residues: 425.2622 Evaluate side-chains 244 residues out of total 4296 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 73 poor density : 171 time to evaluate : 4.335 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 153 MET Chi-restraints excluded: chain A residue 189 LEU Chi-restraints excluded: chain A residue 242 LEU Chi-restraints excluded: chain A residue 350 VAL Chi-restraints excluded: chain A residue 387 LEU Chi-restraints excluded: chain A residue 417 THR Chi-restraints excluded: chain A residue 427 ASP Chi-restraints excluded: chain A residue 503 VAL Chi-restraints excluded: chain A residue 540 ASN Chi-restraints excluded: chain A residue 551 VAL Chi-restraints excluded: chain A residue 581 THR Chi-restraints excluded: chain A residue 620 VAL Chi-restraints excluded: chain A residue 656 VAL Chi-restraints excluded: chain A residue 703 ASN Chi-restraints excluded: chain A residue 705 VAL Chi-restraints excluded: chain A residue 785 VAL Chi-restraints excluded: chain A residue 821 LEU Chi-restraints excluded: chain A residue 826 VAL Chi-restraints excluded: chain A residue 878 LEU Chi-restraints excluded: chain A residue 896 ILE Chi-restraints excluded: chain A residue 900 MET Chi-restraints excluded: chain A residue 911 VAL Chi-restraints excluded: chain A residue 934 ILE Chi-restraints excluded: chain A residue 1039 ARG Chi-restraints excluded: chain A residue 1057 PRO Chi-restraints excluded: chain A residue 1104 VAL Chi-restraints excluded: chain A residue 1105 THR Chi-restraints excluded: chain A residue 1128 VAL Chi-restraints excluded: chain B residue 153 MET Chi-restraints excluded: chain B residue 208 THR Chi-restraints excluded: chain B residue 318 PHE Chi-restraints excluded: chain B residue 430 THR Chi-restraints excluded: chain B residue 551 VAL Chi-restraints excluded: chain B residue 650 LEU Chi-restraints excluded: chain B residue 705 VAL Chi-restraints excluded: chain B residue 740 MET Chi-restraints excluded: chain B residue 742 ILE Chi-restraints excluded: chain B residue 785 VAL Chi-restraints excluded: chain B residue 826 VAL Chi-restraints excluded: chain B residue 900 MET Chi-restraints excluded: chain B residue 1039 ARG Chi-restraints excluded: chain B residue 1100 THR Chi-restraints excluded: chain C residue 153 MET Chi-restraints excluded: chain C residue 303 LEU Chi-restraints excluded: chain C residue 529 LYS Chi-restraints excluded: chain C residue 531 THR Chi-restraints excluded: chain C residue 540 ASN Chi-restraints excluded: chain C residue 546 LEU Chi-restraints excluded: chain C residue 551 VAL Chi-restraints excluded: chain C residue 588 THR Chi-restraints excluded: chain C residue 705 VAL Chi-restraints excluded: chain C residue 729 VAL Chi-restraints excluded: chain C residue 740 MET Chi-restraints excluded: chain C residue 742 ILE Chi-restraints excluded: chain C residue 759 PHE Chi-restraints excluded: chain C residue 794 ILE Chi-restraints excluded: chain C residue 826 VAL Chi-restraints excluded: chain C residue 883 THR Chi-restraints excluded: chain C residue 934 ILE Chi-restraints excluded: chain C residue 984 LEU Chi-restraints excluded: chain C residue 990 GLU Chi-restraints excluded: chain C residue 1039 ARG Chi-restraints excluded: chain C residue 1040 VAL Chi-restraints excluded: chain C residue 1097 SER Chi-restraints excluded: chain C residue 1104 VAL Chi-restraints excluded: chain C residue 1119 ASN Chi-restraints excluded: chain C residue 1132 ILE Chi-restraints excluded: chain D residue 176 LEU Chi-restraints excluded: chain D residue 408 MET Chi-restraints excluded: chain D residue 581 VAL Chi-restraints excluded: chain E residue 297 MET Chi-restraints excluded: chain F residue 209 VAL Chi-restraints excluded: chain F residue 233 ILE Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 486 random chunks: chunk 158 optimal weight: 1.9990 chunk 423 optimal weight: 20.0000 chunk 92 optimal weight: 0.9980 chunk 275 optimal weight: 0.5980 chunk 115 optimal weight: 8.9990 chunk 470 optimal weight: 40.0000 chunk 390 optimal weight: 50.0000 chunk 217 optimal weight: 5.9990 chunk 39 optimal weight: 20.0000 chunk 155 optimal weight: 0.8980 chunk 246 optimal weight: 5.9990 overall best weight: 2.0984 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 450 ASN ** A 487 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 703 ASN A 957 GLN ** B 493 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 957 GLN ** D 81 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 374 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 378 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 194 ASN ** E 378 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 378 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7737 moved from start: 0.1645 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.071 41137 Z= 0.303 Angle : 0.611 15.198 55955 Z= 0.305 Chirality : 0.046 0.453 6420 Planarity : 0.004 0.051 7115 Dihedral : 8.168 109.174 7134 Min Nonbonded Distance : 2.100 Molprobity Statistics. All-atom Clashscore : 9.57 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.45 % Favored : 94.55 % Rotamer: Outliers : 2.93 % Allowed : 14.53 % Favored : 82.54 % 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: -0.37 (0.12), residues: 4848 helix: 1.36 (0.13), residues: 1642 sheet: -0.05 (0.18), residues: 767 loop : -1.49 (0.12), residues: 2439 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRP A 886 HIS 0.007 0.001 HIS A1088 PHE 0.026 0.001 PHE C 168 TYR 0.019 0.001 TYR C1067 ARG 0.009 0.000 ARG B1039 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9696 Ramachandran restraints generated. 4848 Oldfield, 0 Emsley, 4848 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9696 Ramachandran restraints generated. 4848 Oldfield, 0 Emsley, 4848 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 308 residues out of total 4296 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 126 poor density : 182 time to evaluate : 4.459 Fit side-chains REVERT: A 229 LEU cc_start: 0.8941 (OUTLIER) cc_final: 0.8693 (mm) REVERT: A 540 ASN cc_start: 0.8369 (OUTLIER) cc_final: 0.8117 (p0) REVERT: A 574 ASP cc_start: 0.7625 (m-30) cc_final: 0.7221 (m-30) REVERT: A 703 ASN cc_start: 0.8681 (OUTLIER) cc_final: 0.8455 (p0) REVERT: A 878 LEU cc_start: 0.8920 (OUTLIER) cc_final: 0.8559 (tt) REVERT: A 896 ILE cc_start: 0.8375 (OUTLIER) cc_final: 0.8083 (tp) REVERT: A 934 ILE cc_start: 0.8515 (OUTLIER) cc_final: 0.8176 (mt) REVERT: A 1142 GLN cc_start: 0.8228 (tp-100) cc_final: 0.7858 (tp-100) REVERT: B 153 MET cc_start: 0.4065 (OUTLIER) cc_final: 0.3790 (pp-130) REVERT: B 641 ASN cc_start: 0.8329 (m-40) cc_final: 0.7601 (p0) REVERT: B 988 GLU cc_start: 0.8464 (mp0) cc_final: 0.8251 (mp0) REVERT: B 1039 ARG cc_start: 0.8696 (OUTLIER) cc_final: 0.7230 (ptm160) REVERT: C 133 PHE cc_start: 0.8354 (m-80) cc_final: 0.7705 (m-80) REVERT: C 382 VAL cc_start: 0.5943 (OUTLIER) cc_final: 0.5728 (p) REVERT: C 740 MET cc_start: 0.8877 (OUTLIER) cc_final: 0.8514 (ttp) REVERT: C 1039 ARG cc_start: 0.8832 (OUTLIER) cc_final: 0.6651 (ptm160) REVERT: D 62 MET cc_start: 0.8596 (mpp) cc_final: 0.7851 (pmm) REVERT: D 176 LEU cc_start: 0.4923 (OUTLIER) cc_final: 0.4686 (pp) REVERT: D 332 MET cc_start: 0.5925 (tmm) cc_final: 0.5128 (tmm) REVERT: D 408 MET cc_start: 0.7658 (OUTLIER) cc_final: 0.7281 (tpp) REVERT: D 498 CYS cc_start: 0.3844 (t) cc_final: 0.3315 (t) REVERT: E 366 MET cc_start: 0.1204 (tpt) cc_final: 0.0669 (mmm) REVERT: E 383 MET cc_start: 0.5000 (ptp) cc_final: 0.3833 (ppp) REVERT: E 557 MET cc_start: 0.2579 (tmm) cc_final: 0.1957 (ppp) REVERT: F 249 MET cc_start: 0.2747 (tpp) cc_final: 0.2328 (ttt) REVERT: F 462 MET cc_start: 0.4366 (ptt) cc_final: 0.3576 (mmt) REVERT: F 480 MET cc_start: 0.2507 (ptt) cc_final: 0.1403 (tmm) REVERT: F 579 MET cc_start: 0.0993 (tpp) cc_final: 0.0699 (tpp) outliers start: 126 outliers final: 64 residues processed: 284 average time/residue: 1.0917 time to fit residues: 407.7494 Evaluate side-chains 252 residues out of total 4296 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 77 poor density : 175 time to evaluate : 4.800 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 153 MET Chi-restraints excluded: chain A residue 189 LEU Chi-restraints excluded: chain A residue 229 LEU Chi-restraints excluded: chain A residue 242 LEU Chi-restraints excluded: chain A residue 312 ILE Chi-restraints excluded: chain A residue 387 LEU Chi-restraints excluded: chain A residue 417 THR Chi-restraints excluded: chain A residue 427 ASP Chi-restraints excluded: chain A residue 503 VAL Chi-restraints excluded: chain A residue 540 ASN Chi-restraints excluded: chain A residue 551 VAL Chi-restraints excluded: chain A residue 576 VAL Chi-restraints excluded: chain A residue 581 THR Chi-restraints excluded: chain A residue 620 VAL Chi-restraints excluded: chain A residue 656 VAL Chi-restraints excluded: chain A residue 703 ASN Chi-restraints excluded: chain A residue 705 VAL Chi-restraints excluded: chain A residue 729 VAL Chi-restraints excluded: chain A residue 785 VAL Chi-restraints excluded: chain A residue 821 LEU Chi-restraints excluded: chain A residue 878 LEU Chi-restraints excluded: chain A residue 896 ILE Chi-restraints excluded: chain A residue 900 MET Chi-restraints excluded: chain A residue 911 VAL Chi-restraints excluded: chain A residue 934 ILE Chi-restraints excluded: chain A residue 1057 PRO Chi-restraints excluded: chain A residue 1104 VAL Chi-restraints excluded: chain A residue 1105 THR Chi-restraints excluded: chain A residue 1128 VAL Chi-restraints excluded: chain B residue 95 THR Chi-restraints excluded: chain B residue 114 THR Chi-restraints excluded: chain B residue 125 ASN Chi-restraints excluded: chain B residue 153 MET Chi-restraints excluded: chain B residue 208 THR Chi-restraints excluded: chain B residue 318 PHE Chi-restraints excluded: chain B residue 551 VAL Chi-restraints excluded: chain B residue 650 LEU Chi-restraints excluded: chain B residue 705 VAL Chi-restraints excluded: chain B residue 742 ILE Chi-restraints excluded: chain B residue 785 VAL Chi-restraints excluded: chain B residue 826 VAL Chi-restraints excluded: chain B residue 900 MET Chi-restraints excluded: chain B residue 984 LEU Chi-restraints excluded: chain B residue 1039 ARG Chi-restraints excluded: chain B residue 1100 THR Chi-restraints excluded: chain B residue 1104 VAL Chi-restraints excluded: chain B residue 1119 ASN Chi-restraints excluded: chain C residue 29 THR Chi-restraints excluded: chain C residue 47 VAL Chi-restraints excluded: chain C residue 114 THR Chi-restraints excluded: chain C residue 382 VAL Chi-restraints excluded: chain C residue 529 LYS Chi-restraints excluded: chain C residue 531 THR Chi-restraints excluded: chain C residue 540 ASN Chi-restraints excluded: chain C residue 546 LEU Chi-restraints excluded: chain C residue 551 VAL Chi-restraints excluded: chain C residue 588 THR Chi-restraints excluded: chain C residue 705 VAL Chi-restraints excluded: chain C residue 729 VAL Chi-restraints excluded: chain C residue 740 MET Chi-restraints excluded: chain C residue 742 ILE Chi-restraints excluded: chain C residue 759 PHE Chi-restraints excluded: chain C residue 794 ILE Chi-restraints excluded: chain C residue 826 VAL Chi-restraints excluded: chain C residue 934 ILE Chi-restraints excluded: chain C residue 984 LEU Chi-restraints excluded: chain C residue 1039 ARG Chi-restraints excluded: chain C residue 1040 VAL Chi-restraints excluded: chain C residue 1097 SER Chi-restraints excluded: chain C residue 1104 VAL Chi-restraints excluded: chain C residue 1132 ILE Chi-restraints excluded: chain D residue 176 LEU Chi-restraints excluded: chain D residue 408 MET Chi-restraints excluded: chain D residue 581 VAL Chi-restraints excluded: chain E residue 297 MET Chi-restraints excluded: chain F residue 209 VAL Chi-restraints excluded: chain F residue 233 ILE Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 486 random chunks: chunk 453 optimal weight: 4.9990 chunk 53 optimal weight: 0.7980 chunk 267 optimal weight: 0.1980 chunk 343 optimal weight: 7.9990 chunk 266 optimal weight: 0.9980 chunk 395 optimal weight: 40.0000 chunk 262 optimal weight: 0.0570 chunk 468 optimal weight: 6.9990 chunk 293 optimal weight: 2.9990 chunk 285 optimal weight: 0.5980 chunk 216 optimal weight: 7.9990 overall best weight: 0.5298 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 450 ASN ** A 487 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 957 GLN ** B 493 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 914 ASN ** C 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 81 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 374 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 378 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 378 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7675 moved from start: 0.1719 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.047 41137 Z= 0.147 Angle : 0.551 14.364 55955 Z= 0.273 Chirality : 0.044 0.469 6420 Planarity : 0.004 0.052 7115 Dihedral : 7.660 109.234 7134 Min Nonbonded Distance : 2.135 Molprobity Statistics. All-atom Clashscore : 8.85 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.74 % Favored : 95.26 % Rotamer: Outliers : 1.96 % Allowed : 15.92 % Favored : 82.12 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.13 (0.12), residues: 4848 helix: 1.58 (0.13), residues: 1652 sheet: 0.16 (0.18), residues: 735 loop : -1.38 (0.12), residues: 2461 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP E 165 HIS 0.004 0.001 HIS D 374 PHE 0.028 0.001 PHE C 238 TYR 0.023 0.001 TYR C1067 ARG 0.004 0.000 ARG C 214 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9696 Ramachandran restraints generated. 4848 Oldfield, 0 Emsley, 4848 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9696 Ramachandran restraints generated. 4848 Oldfield, 0 Emsley, 4848 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 275 residues out of total 4296 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 84 poor density : 191 time to evaluate : 4.609 Fit side-chains REVERT: A 423 TYR cc_start: 0.7712 (t80) cc_final: 0.7308 (t80) REVERT: A 540 ASN cc_start: 0.8246 (OUTLIER) cc_final: 0.7983 (p0) REVERT: A 574 ASP cc_start: 0.7529 (m-30) cc_final: 0.7272 (m-30) REVERT: A 934 ILE cc_start: 0.8477 (OUTLIER) cc_final: 0.7962 (mp) REVERT: A 1039 ARG cc_start: 0.8695 (OUTLIER) cc_final: 0.6961 (ptm160) REVERT: A 1113 GLN cc_start: 0.7741 (mt0) cc_final: 0.7531 (mt0) REVERT: B 153 MET cc_start: 0.4177 (OUTLIER) cc_final: 0.3879 (pp-130) REVERT: B 641 ASN cc_start: 0.8305 (m-40) cc_final: 0.7576 (p0) REVERT: B 1039 ARG cc_start: 0.8653 (OUTLIER) cc_final: 0.6841 (mpp80) REVERT: C 382 VAL cc_start: 0.5890 (OUTLIER) cc_final: 0.5684 (p) REVERT: C 759 PHE cc_start: 0.7922 (OUTLIER) cc_final: 0.7168 (t80) REVERT: C 1039 ARG cc_start: 0.8807 (OUTLIER) cc_final: 0.7108 (mtp180) REVERT: D 62 MET cc_start: 0.8567 (mpp) cc_final: 0.7824 (pmm) REVERT: D 176 LEU cc_start: 0.4915 (OUTLIER) cc_final: 0.4661 (pp) REVERT: D 332 MET cc_start: 0.6026 (tmm) cc_final: 0.5221 (tmm) REVERT: D 408 MET cc_start: 0.7647 (OUTLIER) cc_final: 0.7274 (tpp) REVERT: D 498 CYS cc_start: 0.3741 (t) cc_final: 0.3233 (t) REVERT: E 82 MET cc_start: 0.3821 (OUTLIER) cc_final: 0.2109 (mpp) REVERT: E 360 MET cc_start: 0.0159 (OUTLIER) cc_final: -0.0832 (tpp) REVERT: E 366 MET cc_start: 0.0959 (tpt) cc_final: 0.0443 (mmm) REVERT: E 383 MET cc_start: 0.4986 (ptp) cc_final: 0.3933 (ppp) REVERT: E 557 MET cc_start: 0.2515 (tmm) cc_final: 0.1904 (ppp) REVERT: F 249 MET cc_start: 0.2750 (tpp) cc_final: 0.2334 (ttt) REVERT: F 455 MET cc_start: 0.3776 (ppp) cc_final: 0.3495 (ppp) REVERT: F 462 MET cc_start: 0.4339 (ptt) cc_final: 0.3546 (mmt) REVERT: F 480 MET cc_start: 0.2467 (ptt) cc_final: 0.1515 (tmm) REVERT: F 579 MET cc_start: 0.0886 (tpp) cc_final: 0.0600 (tpp) outliers start: 84 outliers final: 33 residues processed: 258 average time/residue: 1.2532 time to fit residues: 414.1266 Evaluate side-chains 216 residues out of total 4296 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 45 poor density : 171 time to evaluate : 4.801 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 242 LEU Chi-restraints excluded: chain A residue 312 ILE Chi-restraints excluded: chain A residue 387 LEU Chi-restraints excluded: chain A residue 417 THR Chi-restraints excluded: chain A residue 427 ASP Chi-restraints excluded: chain A residue 540 ASN Chi-restraints excluded: chain A residue 551 VAL Chi-restraints excluded: chain A residue 581 THR Chi-restraints excluded: chain A residue 826 VAL Chi-restraints excluded: chain A residue 900 MET Chi-restraints excluded: chain A residue 934 ILE Chi-restraints excluded: chain A residue 996 LEU Chi-restraints excluded: chain A residue 1039 ARG Chi-restraints excluded: chain A residue 1104 VAL Chi-restraints excluded: chain B residue 95 THR Chi-restraints excluded: chain B residue 114 THR Chi-restraints excluded: chain B residue 153 MET Chi-restraints excluded: chain B residue 208 THR Chi-restraints excluded: chain B residue 227 VAL Chi-restraints excluded: chain B residue 430 THR Chi-restraints excluded: chain B residue 551 VAL Chi-restraints excluded: chain B residue 826 VAL Chi-restraints excluded: chain B residue 984 LEU Chi-restraints excluded: chain B residue 1039 ARG Chi-restraints excluded: chain B residue 1119 ASN Chi-restraints excluded: chain C residue 29 THR Chi-restraints excluded: chain C residue 47 VAL Chi-restraints excluded: chain C residue 382 VAL Chi-restraints excluded: chain C residue 529 LYS Chi-restraints excluded: chain C residue 540 ASN Chi-restraints excluded: chain C residue 705 VAL Chi-restraints excluded: chain C residue 742 ILE Chi-restraints excluded: chain C residue 759 PHE Chi-restraints excluded: chain C residue 934 ILE Chi-restraints excluded: chain C residue 1039 ARG Chi-restraints excluded: chain C residue 1104 VAL Chi-restraints excluded: chain C residue 1132 ILE Chi-restraints excluded: chain D residue 176 LEU Chi-restraints excluded: chain D residue 283 VAL Chi-restraints excluded: chain D residue 408 MET Chi-restraints excluded: chain D residue 581 VAL Chi-restraints excluded: chain E residue 82 MET Chi-restraints excluded: chain E residue 360 MET Chi-restraints excluded: chain F residue 209 VAL Chi-restraints excluded: chain F residue 233 ILE Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 486 random chunks: chunk 289 optimal weight: 0.6980 chunk 187 optimal weight: 3.9990 chunk 279 optimal weight: 0.3980 chunk 141 optimal weight: 10.0000 chunk 92 optimal weight: 0.5980 chunk 90 optimal weight: 0.8980 chunk 297 optimal weight: 2.9990 chunk 319 optimal weight: 5.9990 chunk 231 optimal weight: 4.9990 chunk 43 optimal weight: 0.0970 chunk 368 optimal weight: 0.7980 overall best weight: 0.5178 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 450 ASN ** A 487 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 914 ASN A 957 GLN B 914 ASN C 121 ASN C 218 GLN C 957 GLN ** D 374 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 378 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 290 ASN ** F 378 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 8 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7662 moved from start: 0.1833 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.040 41137 Z= 0.146 Angle : 0.549 13.931 55955 Z= 0.269 Chirality : 0.044 0.466 6420 Planarity : 0.004 0.051 7115 Dihedral : 7.219 108.989 7134 Min Nonbonded Distance : 2.149 Molprobity Statistics. All-atom Clashscore : 8.29 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.46 % Favored : 95.54 % Rotamer: Outliers : 1.86 % Allowed : 16.27 % Favored : 81.87 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.01 (0.12), residues: 4848 helix: 1.69 (0.13), residues: 1638 sheet: 0.22 (0.19), residues: 740 loop : -1.28 (0.12), residues: 2470 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.001 TRP A 104 HIS 0.006 0.001 HIS C 519 PHE 0.029 0.001 PHE C 238 TYR 0.020 0.001 TYR C1067 ARG 0.004 0.000 ARG C 214 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9696 Ramachandran restraints generated. 4848 Oldfield, 0 Emsley, 4848 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9696 Ramachandran restraints generated. 4848 Oldfield, 0 Emsley, 4848 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 264 residues out of total 4296 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 80 poor density : 184 time to evaluate : 4.009 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 423 TYR cc_start: 0.7250 (t80) cc_final: 0.7030 (t80) REVERT: A 540 ASN cc_start: 0.8258 (OUTLIER) cc_final: 0.7978 (p0) REVERT: A 574 ASP cc_start: 0.7460 (m-30) cc_final: 0.7232 (m-30) REVERT: A 878 LEU cc_start: 0.8836 (OUTLIER) cc_final: 0.8493 (tt) REVERT: A 934 ILE cc_start: 0.8471 (OUTLIER) cc_final: 0.7938 (mp) REVERT: A 1039 ARG cc_start: 0.8701 (OUTLIER) cc_final: 0.7312 (ptm160) REVERT: A 1113 GLN cc_start: 0.7738 (mt0) cc_final: 0.7513 (mt0) REVERT: A 1142 GLN cc_start: 0.8191 (tp-100) cc_final: 0.7845 (tp-100) REVERT: B 153 MET cc_start: 0.4050 (pp-130) cc_final: 0.3748 (pp-130) REVERT: B 641 ASN cc_start: 0.8295 (m-40) cc_final: 0.7564 (p0) REVERT: B 1039 ARG cc_start: 0.8665 (OUTLIER) cc_final: 0.7054 (ptm160) REVERT: C 382 VAL cc_start: 0.5901 (OUTLIER) cc_final: 0.5693 (p) REVERT: C 759 PHE cc_start: 0.7898 (OUTLIER) cc_final: 0.7155 (t80) REVERT: D 62 MET cc_start: 0.8564 (mpp) cc_final: 0.7847 (pmm) REVERT: D 176 LEU cc_start: 0.4838 (OUTLIER) cc_final: 0.4612 (pp) REVERT: D 332 MET cc_start: 0.6271 (tmm) cc_final: 0.5344 (tmm) REVERT: D 498 CYS cc_start: 0.3908 (t) cc_final: 0.3303 (t) REVERT: E 82 MET cc_start: 0.3890 (OUTLIER) cc_final: 0.2256 (mpp) REVERT: E 360 MET cc_start: -0.0223 (OUTLIER) cc_final: -0.1281 (tpp) REVERT: E 366 MET cc_start: 0.0823 (tpt) cc_final: 0.0273 (mmm) REVERT: E 383 MET cc_start: 0.5000 (ptp) cc_final: 0.4019 (ppp) REVERT: E 494 ASP cc_start: 0.4659 (OUTLIER) cc_final: 0.4421 (p0) REVERT: E 557 MET cc_start: 0.2561 (tmm) cc_final: 0.1970 (ppp) REVERT: F 249 MET cc_start: 0.2944 (tpp) cc_final: 0.2480 (ttt) REVERT: F 462 MET cc_start: 0.4350 (ptt) cc_final: 0.3561 (mmt) REVERT: F 480 MET cc_start: 0.2465 (ptt) cc_final: 0.1297 (tmm) REVERT: F 579 MET cc_start: 0.0866 (tpp) cc_final: 0.0536 (tpp) outliers start: 80 outliers final: 39 residues processed: 256 average time/residue: 1.1745 time to fit residues: 388.8287 Evaluate side-chains 223 residues out of total 4296 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 50 poor density : 173 time to evaluate : 4.365 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 312 ILE Chi-restraints excluded: chain A residue 350 VAL Chi-restraints excluded: chain A residue 387 LEU Chi-restraints excluded: chain A residue 417 THR Chi-restraints excluded: chain A residue 540 ASN Chi-restraints excluded: chain A residue 551 VAL Chi-restraints excluded: chain A residue 581 THR Chi-restraints excluded: chain A residue 645 THR Chi-restraints excluded: chain A residue 705 VAL Chi-restraints excluded: chain A residue 785 VAL Chi-restraints excluded: chain A residue 826 VAL Chi-restraints excluded: chain A residue 878 LEU Chi-restraints excluded: chain A residue 900 MET Chi-restraints excluded: chain A residue 934 ILE Chi-restraints excluded: chain A residue 996 LEU Chi-restraints excluded: chain A residue 1039 ARG Chi-restraints excluded: chain A residue 1104 VAL Chi-restraints excluded: chain B residue 95 THR Chi-restraints excluded: chain B residue 114 THR Chi-restraints excluded: chain B residue 208 THR Chi-restraints excluded: chain B residue 227 VAL Chi-restraints excluded: chain B residue 430 THR Chi-restraints excluded: chain B residue 540 ASN Chi-restraints excluded: chain B residue 551 VAL Chi-restraints excluded: chain B residue 984 LEU Chi-restraints excluded: chain B residue 1039 ARG Chi-restraints excluded: chain B residue 1119 ASN Chi-restraints excluded: chain C residue 29 THR Chi-restraints excluded: chain C residue 47 VAL Chi-restraints excluded: chain C residue 114 THR Chi-restraints excluded: chain C residue 382 VAL Chi-restraints excluded: chain C residue 540 ASN Chi-restraints excluded: chain C residue 588 THR Chi-restraints excluded: chain C residue 705 VAL Chi-restraints excluded: chain C residue 742 ILE Chi-restraints excluded: chain C residue 759 PHE Chi-restraints excluded: chain C residue 826 VAL Chi-restraints excluded: chain C residue 931 ILE Chi-restraints excluded: chain C residue 934 ILE Chi-restraints excluded: chain C residue 984 LEU Chi-restraints excluded: chain C residue 1104 VAL Chi-restraints excluded: chain D residue 176 LEU Chi-restraints excluded: chain D residue 283 VAL Chi-restraints excluded: chain D residue 581 VAL Chi-restraints excluded: chain E residue 82 MET Chi-restraints excluded: chain E residue 290 ASN Chi-restraints excluded: chain E residue 360 MET Chi-restraints excluded: chain E residue 494 ASP Chi-restraints excluded: chain F residue 209 VAL Chi-restraints excluded: chain F residue 233 ILE Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 486 random chunks: chunk 426 optimal weight: 9.9990 chunk 448 optimal weight: 0.0000 chunk 409 optimal weight: 40.0000 chunk 436 optimal weight: 7.9990 chunk 262 optimal weight: 1.9990 chunk 190 optimal weight: 1.9990 chunk 342 optimal weight: 9.9990 chunk 133 optimal weight: 6.9990 chunk 394 optimal weight: 7.9990 chunk 412 optimal weight: 8.9990 chunk 434 optimal weight: 30.0000 overall best weight: 3.7992 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 81 ASN A 450 ASN ** A 487 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 957 GLN B 914 ASN ** D 374 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 378 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 290 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 378 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 378 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7773 moved from start: 0.1935 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.008 0.086 41137 Z= 0.512 Angle : 0.717 15.395 55955 Z= 0.359 Chirality : 0.051 0.439 6420 Planarity : 0.005 0.053 7115 Dihedral : 7.571 110.192 7134 Min Nonbonded Distance : 2.070 Molprobity Statistics. All-atom Clashscore : 9.85 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.94 % Favored : 94.06 % Rotamer: Outliers : 2.19 % Allowed : 16.41 % Favored : 81.40 % 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: -0.36 (0.12), residues: 4848 helix: 1.38 (0.13), residues: 1624 sheet: -0.01 (0.18), residues: 752 loop : -1.48 (0.12), residues: 2472 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.001 TRP C 64 HIS 0.011 0.001 HIS A1048 PHE 0.035 0.002 PHE C1121 TYR 0.024 0.002 TYR B 170 ARG 0.012 0.001 ARG B1039 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9696 Ramachandran restraints generated. 4848 Oldfield, 0 Emsley, 4848 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9696 Ramachandran restraints generated. 4848 Oldfield, 0 Emsley, 4848 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 272 residues out of total 4296 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 94 poor density : 178 time to evaluate : 5.129 Fit side-chains REVERT: A 540 ASN cc_start: 0.8429 (OUTLIER) cc_final: 0.8176 (p0) REVERT: A 574 ASP cc_start: 0.7723 (m-30) cc_final: 0.7315 (m-30) REVERT: A 922 LEU cc_start: 0.8814 (OUTLIER) cc_final: 0.8592 (tp) REVERT: A 934 ILE cc_start: 0.8535 (OUTLIER) cc_final: 0.8188 (mt) REVERT: A 1039 ARG cc_start: 0.8761 (OUTLIER) cc_final: 0.7297 (ptm160) REVERT: A 1142 GLN cc_start: 0.8287 (tp-100) cc_final: 0.7891 (tp-100) REVERT: B 641 ASN cc_start: 0.8325 (m-40) cc_final: 0.7819 (p0) REVERT: B 1039 ARG cc_start: 0.8718 (OUTLIER) cc_final: 0.7322 (ptm160) REVERT: C 133 PHE cc_start: 0.8448 (m-80) cc_final: 0.7876 (m-80) REVERT: C 382 VAL cc_start: 0.5930 (OUTLIER) cc_final: 0.5724 (p) REVERT: C 1039 ARG cc_start: 0.8832 (OUTLIER) cc_final: 0.7336 (mtp180) REVERT: D 62 MET cc_start: 0.8606 (mpp) cc_final: 0.7869 (pmm) REVERT: D 100 LEU cc_start: 0.8443 (OUTLIER) cc_final: 0.8204 (pp) REVERT: D 176 LEU cc_start: 0.4784 (OUTLIER) cc_final: 0.4562 (pp) REVERT: D 332 MET cc_start: 0.6314 (tmm) cc_final: 0.5550 (tmm) REVERT: E 360 MET cc_start: -0.0086 (OUTLIER) cc_final: -0.1204 (tpp) REVERT: E 366 MET cc_start: 0.0999 (tpt) cc_final: 0.0480 (mmm) REVERT: E 383 MET cc_start: 0.4949 (ptp) cc_final: 0.3948 (ppp) REVERT: E 557 MET cc_start: 0.2535 (tmm) cc_final: 0.1934 (ppp) REVERT: F 249 MET cc_start: 0.3145 (tpp) cc_final: 0.2723 (ttt) REVERT: F 455 MET cc_start: 0.3694 (ppp) cc_final: 0.3324 (ppp) REVERT: F 462 MET cc_start: 0.4538 (ptt) cc_final: 0.3831 (mmt) REVERT: F 480 MET cc_start: 0.2482 (ptt) cc_final: 0.1421 (tmm) REVERT: F 579 MET cc_start: 0.0891 (tpp) cc_final: 0.0612 (tpp) outliers start: 94 outliers final: 57 residues processed: 260 average time/residue: 1.1587 time to fit residues: 395.2880 Evaluate side-chains 236 residues out of total 4296 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 67 poor density : 169 time to evaluate : 4.389 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 312 ILE Chi-restraints excluded: chain A residue 350 VAL Chi-restraints excluded: chain A residue 387 LEU Chi-restraints excluded: chain A residue 417 THR Chi-restraints excluded: chain A residue 540 ASN Chi-restraints excluded: chain A residue 551 VAL Chi-restraints excluded: chain A residue 581 THR Chi-restraints excluded: chain A residue 620 VAL Chi-restraints excluded: chain A residue 645 THR Chi-restraints excluded: chain A residue 705 VAL Chi-restraints excluded: chain A residue 727 LEU Chi-restraints excluded: chain A residue 729 VAL Chi-restraints excluded: chain A residue 740 MET Chi-restraints excluded: chain A residue 785 VAL Chi-restraints excluded: chain A residue 826 VAL Chi-restraints excluded: chain A residue 900 MET Chi-restraints excluded: chain A residue 922 LEU Chi-restraints excluded: chain A residue 934 ILE Chi-restraints excluded: chain A residue 996 LEU Chi-restraints excluded: chain A residue 1039 ARG Chi-restraints excluded: chain A residue 1104 VAL Chi-restraints excluded: chain A residue 1105 THR Chi-restraints excluded: chain A residue 1128 VAL Chi-restraints excluded: chain A residue 1136 THR Chi-restraints excluded: chain B residue 95 THR Chi-restraints excluded: chain B residue 108 THR Chi-restraints excluded: chain B residue 114 THR Chi-restraints excluded: chain B residue 208 THR Chi-restraints excluded: chain B residue 227 VAL Chi-restraints excluded: chain B residue 430 THR Chi-restraints excluded: chain B residue 540 ASN Chi-restraints excluded: chain B residue 551 VAL Chi-restraints excluded: chain B residue 705 VAL Chi-restraints excluded: chain B residue 742 ILE Chi-restraints excluded: chain B residue 785 VAL Chi-restraints excluded: chain B residue 826 VAL Chi-restraints excluded: chain B residue 984 LEU Chi-restraints excluded: chain B residue 1039 ARG Chi-restraints excluded: chain B residue 1104 VAL Chi-restraints excluded: chain B residue 1119 ASN Chi-restraints excluded: chain C residue 29 THR Chi-restraints excluded: chain C residue 47 VAL Chi-restraints excluded: chain C residue 114 THR Chi-restraints excluded: chain C residue 382 VAL Chi-restraints excluded: chain C residue 540 ASN Chi-restraints excluded: chain C residue 546 LEU Chi-restraints excluded: chain C residue 551 VAL Chi-restraints excluded: chain C residue 588 THR Chi-restraints excluded: chain C residue 705 VAL Chi-restraints excluded: chain C residue 742 ILE Chi-restraints excluded: chain C residue 759 PHE Chi-restraints excluded: chain C residue 785 VAL Chi-restraints excluded: chain C residue 794 ILE Chi-restraints excluded: chain C residue 826 VAL Chi-restraints excluded: chain C residue 883 THR Chi-restraints excluded: chain C residue 934 ILE Chi-restraints excluded: chain C residue 984 LEU Chi-restraints excluded: chain C residue 1039 ARG Chi-restraints excluded: chain C residue 1040 VAL Chi-restraints excluded: chain C residue 1104 VAL Chi-restraints excluded: chain D residue 100 LEU Chi-restraints excluded: chain D residue 176 LEU Chi-restraints excluded: chain D residue 283 VAL Chi-restraints excluded: chain D residue 581 VAL Chi-restraints excluded: chain E residue 360 MET Chi-restraints excluded: chain F residue 209 VAL Chi-restraints excluded: chain F residue 233 ILE Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 486 random chunks: chunk 286 optimal weight: 0.7980 chunk 461 optimal weight: 7.9990 chunk 281 optimal weight: 0.0060 chunk 218 optimal weight: 9.9990 chunk 320 optimal weight: 20.0000 chunk 484 optimal weight: 20.0000 chunk 445 optimal weight: 7.9990 chunk 385 optimal weight: 40.0000 chunk 40 optimal weight: 2.9990 chunk 297 optimal weight: 0.9980 chunk 236 optimal weight: 7.9990 overall best weight: 2.5600 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 450 ASN ** A 487 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 957 GLN ** D 81 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 374 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 378 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 290 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 598 GLN ** F 378 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7748 moved from start: 0.1962 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.068 41137 Z= 0.357 Angle : 0.650 15.125 55955 Z= 0.323 Chirality : 0.047 0.452 6420 Planarity : 0.004 0.056 7115 Dihedral : 7.420 111.723 7134 Min Nonbonded Distance : 2.090 Molprobity Statistics. All-atom Clashscore : 9.45 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.20 % Favored : 94.80 % Rotamer: Outliers : 2.03 % Allowed : 16.71 % Favored : 81.26 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.35 (0.12), residues: 4848 helix: 1.38 (0.13), residues: 1642 sheet: 0.09 (0.18), residues: 737 loop : -1.51 (0.12), residues: 2469 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.001 TRP C 104 HIS 0.008 0.001 HIS B1048 PHE 0.033 0.002 PHE C 238 TYR 0.020 0.001 TYR B1067 ARG 0.012 0.000 ARG B1039 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9696 Ramachandran restraints generated. 4848 Oldfield, 0 Emsley, 4848 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9696 Ramachandran restraints generated. 4848 Oldfield, 0 Emsley, 4848 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 263 residues out of total 4296 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 87 poor density : 176 time to evaluate : 5.005 Fit side-chains revert: symmetry clash REVERT: A 540 ASN cc_start: 0.8378 (OUTLIER) cc_final: 0.8123 (p0) REVERT: A 574 ASP cc_start: 0.7677 (m-30) cc_final: 0.7368 (m-30) REVERT: A 934 ILE cc_start: 0.8523 (OUTLIER) cc_final: 0.8206 (mt) REVERT: A 1039 ARG cc_start: 0.8766 (OUTLIER) cc_final: 0.7355 (ptm160) REVERT: A 1142 GLN cc_start: 0.8282 (tp-100) cc_final: 0.7885 (tp-100) REVERT: B 153 MET cc_start: 0.4124 (pp-130) cc_final: 0.3900 (pp-130) REVERT: B 641 ASN cc_start: 0.8325 (m-40) cc_final: 0.7610 (p0) REVERT: B 1039 ARG cc_start: 0.8689 (OUTLIER) cc_final: 0.7222 (ptm160) REVERT: C 133 PHE cc_start: 0.8426 (m-80) cc_final: 0.7856 (m-80) REVERT: C 957 GLN cc_start: 0.8281 (tp40) cc_final: 0.7828 (tm-30) REVERT: C 1039 ARG cc_start: 0.8803 (OUTLIER) cc_final: 0.7357 (mtp180) REVERT: D 62 MET cc_start: 0.8581 (mpp) cc_final: 0.7848 (pmm) REVERT: D 100 LEU cc_start: 0.8492 (OUTLIER) cc_final: 0.8251 (pp) REVERT: D 332 MET cc_start: 0.6422 (tmm) cc_final: 0.5749 (tmm) REVERT: D 333 LEU cc_start: 0.8152 (tp) cc_final: 0.7835 (mm) REVERT: D 498 CYS cc_start: 0.4006 (t) cc_final: 0.3342 (t) REVERT: E 360 MET cc_start: -0.0085 (OUTLIER) cc_final: -0.1174 (tpp) REVERT: E 366 MET cc_start: 0.0848 (tpt) cc_final: 0.0306 (mmm) REVERT: E 383 MET cc_start: 0.4948 (ptp) cc_final: 0.3965 (ppp) REVERT: E 557 MET cc_start: 0.2537 (tmm) cc_final: 0.1927 (ppp) REVERT: F 249 MET cc_start: 0.2953 (tpp) cc_final: 0.2516 (ttt) REVERT: F 455 MET cc_start: 0.3683 (ppp) cc_final: 0.3354 (ppp) REVERT: F 462 MET cc_start: 0.4572 (ptt) cc_final: 0.3910 (mmt) REVERT: F 480 MET cc_start: 0.2462 (ptt) cc_final: 0.1434 (tmm) REVERT: F 579 MET cc_start: 0.0895 (tpp) cc_final: 0.0612 (tpp) outliers start: 87 outliers final: 63 residues processed: 256 average time/residue: 1.1216 time to fit residues: 374.5822 Evaluate side-chains 241 residues out of total 4296 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 70 poor density : 171 time to evaluate : 4.391 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 189 LEU Chi-restraints excluded: chain A residue 312 ILE Chi-restraints excluded: chain A residue 350 VAL Chi-restraints excluded: chain A residue 387 LEU Chi-restraints excluded: chain A residue 417 THR Chi-restraints excluded: chain A residue 540 ASN Chi-restraints excluded: chain A residue 551 VAL Chi-restraints excluded: chain A residue 576 VAL Chi-restraints excluded: chain A residue 581 THR Chi-restraints excluded: chain A residue 620 VAL Chi-restraints excluded: chain A residue 645 THR Chi-restraints excluded: chain A residue 705 VAL Chi-restraints excluded: chain A residue 723 THR Chi-restraints excluded: chain A residue 727 LEU Chi-restraints excluded: chain A residue 729 VAL Chi-restraints excluded: chain A residue 785 VAL Chi-restraints excluded: chain A residue 821 LEU Chi-restraints excluded: chain A residue 826 VAL Chi-restraints excluded: chain A residue 900 MET Chi-restraints excluded: chain A residue 934 ILE Chi-restraints excluded: chain A residue 996 LEU Chi-restraints excluded: chain A residue 1039 ARG Chi-restraints excluded: chain A residue 1104 VAL Chi-restraints excluded: chain A residue 1105 THR Chi-restraints excluded: chain A residue 1128 VAL Chi-restraints excluded: chain A residue 1136 THR Chi-restraints excluded: chain B residue 95 THR Chi-restraints excluded: chain B residue 108 THR Chi-restraints excluded: chain B residue 114 THR Chi-restraints excluded: chain B residue 208 THR Chi-restraints excluded: chain B residue 227 VAL Chi-restraints excluded: chain B residue 318 PHE Chi-restraints excluded: chain B residue 430 THR Chi-restraints excluded: chain B residue 540 ASN Chi-restraints excluded: chain B residue 551 VAL Chi-restraints excluded: chain B residue 705 VAL Chi-restraints excluded: chain B residue 742 ILE Chi-restraints excluded: chain B residue 785 VAL Chi-restraints excluded: chain B residue 826 VAL Chi-restraints excluded: chain B residue 984 LEU Chi-restraints excluded: chain B residue 1039 ARG Chi-restraints excluded: chain B residue 1104 VAL Chi-restraints excluded: chain B residue 1119 ASN Chi-restraints excluded: chain C residue 29 THR Chi-restraints excluded: chain C residue 47 VAL Chi-restraints excluded: chain C residue 114 THR Chi-restraints excluded: chain C residue 540 ASN Chi-restraints excluded: chain C residue 546 LEU Chi-restraints excluded: chain C residue 551 VAL Chi-restraints excluded: chain C residue 588 THR Chi-restraints excluded: chain C residue 705 VAL Chi-restraints excluded: chain C residue 742 ILE Chi-restraints excluded: chain C residue 759 PHE Chi-restraints excluded: chain C residue 785 VAL Chi-restraints excluded: chain C residue 794 ILE Chi-restraints excluded: chain C residue 826 VAL Chi-restraints excluded: chain C residue 883 THR Chi-restraints excluded: chain C residue 931 ILE Chi-restraints excluded: chain C residue 934 ILE Chi-restraints excluded: chain C residue 984 LEU Chi-restraints excluded: chain C residue 1039 ARG Chi-restraints excluded: chain C residue 1040 VAL Chi-restraints excluded: chain C residue 1104 VAL Chi-restraints excluded: chain D residue 100 LEU Chi-restraints excluded: chain D residue 283 VAL Chi-restraints excluded: chain D residue 581 VAL Chi-restraints excluded: chain E residue 203 TRP Chi-restraints excluded: chain E residue 360 MET Chi-restraints excluded: chain F residue 209 VAL Chi-restraints excluded: chain F residue 233 ILE Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 486 random chunks: chunk 306 optimal weight: 0.5980 chunk 410 optimal weight: 7.9990 chunk 118 optimal weight: 0.8980 chunk 355 optimal weight: 2.9990 chunk 56 optimal weight: 0.8980 chunk 107 optimal weight: 2.9990 chunk 386 optimal weight: 40.0000 chunk 161 optimal weight: 0.5980 chunk 396 optimal weight: 30.0000 chunk 48 optimal weight: 0.7980 chunk 71 optimal weight: 0.0870 overall best weight: 0.5958 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 450 ASN ** A 487 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 957 GLN ** D 374 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 378 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 290 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 378 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4724 r_free = 0.4724 target = 0.213714 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 37)----------------| | r_work = 0.4226 r_free = 0.4226 target = 0.149988 restraints weight = 70345.094| |-----------------------------------------------------------------------------| r_work (start): 0.3905 rms_B_bonded: 4.64 r_work: 0.3282 rms_B_bonded: 3.57 restraints_weight: 0.5000 r_work (final): 0.3282 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7577 moved from start: 0.2007 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.043 41137 Z= 0.157 Angle : 0.572 14.214 55955 Z= 0.280 Chirality : 0.044 0.471 6420 Planarity : 0.004 0.060 7115 Dihedral : 6.856 112.893 7134 Min Nonbonded Distance : 2.131 Molprobity Statistics. All-atom Clashscore : 8.66 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.97 % Favored : 95.03 % Rotamer: Outliers : 1.40 % Allowed : 17.48 % Favored : 81.12 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.09 (0.12), residues: 4848 helix: 1.59 (0.13), residues: 1658 sheet: 0.11 (0.18), residues: 738 loop : -1.31 (0.12), residues: 2452 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.001 TRP C 104 HIS 0.004 0.001 HIS A1088 PHE 0.028 0.001 PHE C 238 TYR 0.025 0.001 TYR C1067 ARG 0.004 0.000 ARG C 214 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 10534.17 seconds wall clock time: 197 minutes 2.43 seconds (11822.43 seconds total)