Starting phenix.real_space_refine on Tue Feb 20 06:18:45 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7n1q_24121/02_2024/7n1q_24121.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7n1q_24121/02_2024/7n1q_24121.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=2.9 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7n1q_24121/02_2024/7n1q_24121.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7n1q_24121/02_2024/7n1q_24121.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7n1q_24121/02_2024/7n1q_24121.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7n1q_24121/02_2024/7n1q_24121.pdb" } resolution = 2.9 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.003 sd= 0.044 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 117 5.16 5 C 17169 2.51 5 N 4380 2.21 5 O 5346 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "A TYR 38": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 58": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A ARG 102": "NH1" <-> "NH2" Residue "A PHE 135": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 145": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 168": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 170": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 201": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 220": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 248": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 269": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A ARG 273": "NH1" <-> "NH2" Residue "A PHE 275": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A ASP 290": "OD1" <-> "OD2" Residue "A PHE 306": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A GLU 324": "OE1" <-> "OE2" Residue "A PHE 338": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 351": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 365": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 374": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 377": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 396": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 505": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 515": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 543": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A ASP 574": "OD1" <-> "OD2" Residue "A ASP 586": "OD1" <-> "OD2" Residue "A GLU 661": "OE1" <-> "OE2" Residue "A TYR 695": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A ASP 737": "OD1" <-> "OD2" Residue "A PHE 759": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 823": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 833": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A ARG 847": "NH1" <-> "NH2" Residue "A TYR 904": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A GLU 1072": "OE1" <-> "OE2" Residue "A TYR 1138": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A ASP 1146": "OD1" <-> "OD2" Residue "A PHE 1148": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 28": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 37": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 91": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 140": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 157": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 160": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 168": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 200": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 201": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 220": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B GLU 224": "OE1" <-> "OE2" Residue "B TYR 265": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B GLU 298": "OE1" <-> "OE2" Residue "B PHE 329": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 365": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 380": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 456": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 486": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 489": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 495": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B GLU 554": "OE1" <-> "OE2" Residue "B ASP 574": "OD1" <-> "OD2" Residue "B ASP 578": "OD1" <-> "OD2" Residue "B PHE 592": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B GLU 619": "OE1" <-> "OE2" Residue "B ARG 634": "NH1" <-> "NH2" Residue "B GLU 725": "OE1" <-> "OE2" Residue "B ASP 737": "OD1" <-> "OD2" Residue "B TYR 904": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 970": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B GLU 990": "OE1" <-> "OE2" Residue "B ASP 994": "OD1" <-> "OD2" Residue "B GLU 1072": "OE1" <-> "OE2" Residue "B ASP 1118": "OD1" <-> "OD2" Residue "B PHE 1121": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 1138": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 28": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 38": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 86": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 91": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 140": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 160": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 170": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 200": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 265": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C ARG 273": "NH1" <-> "NH2" Residue "C ASP 287": "OD1" <-> "OD2" Residue "C ASP 290": "OD1" <-> "OD2" Residue "C GLU 309": "OE1" <-> "OE2" Residue "C PHE 318": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C GLU 324": "OE1" <-> "OE2" Residue "C PHE 338": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 351": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 421": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 453": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 495": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 515": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C GLU 583": "OE1" <-> "OE2" Residue "C ASP 586": "OD1" <-> "OD2" Residue "C TYR 612": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 636": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 817": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 823": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C GLU 918": "OE1" <-> "OE2" Residue "C ASP 1041": "OD1" <-> "OD2" Residue "C ASP 1139": "OD1" <-> "OD2" Time to flip residues: 0.07s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5238/modules/chem_data/mon_lib" Total number of atoms: 27012 Number of models: 1 Model: "" Number of chains: 34 Chain: "A" Number of atoms: 8598 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1098, 8598 Classifications: {'peptide': 1098} Link IDs: {'PTRANS': 52, 'TRANS': 1045} Chain breaks: 5 Chain: "B" Number of atoms: 8475 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1079, 8475 Classifications: {'peptide': 1079} Link IDs: {'PTRANS': 52, 'TRANS': 1026} Chain breaks: 6 Chain: "C" Number of atoms: 8653 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1104, 8653 Classifications: {'peptide': 1104} Link IDs: {'PTRANS': 53, 'TRANS': 1050} Chain breaks: 4 Chain: "D" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "E" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "F" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "G" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "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: 38 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 38 Unusual residues: {'FUC': 1, 'NAG': 2} Classifications: {'undetermined': 3} Link IDs: {None: 2} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 6 Unresolved non-hydrogen dihedrals: 9 Unresolved non-hydrogen chiralities: 3 Chain: "J" Number of atoms: 39 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 39 Unusual residues: {'MAN': 1, 'NAG': 2} Classifications: {'undetermined': 3} Link IDs: {None: 2} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 6 Unresolved non-hydrogen dihedrals: 9 Unresolved non-hydrogen chiralities: 3 Chain: "K" Number of atoms: 39 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 39 Unusual residues: {'MAN': 1, 'NAG': 2} Classifications: {'undetermined': 3} Link IDs: {None: 2} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 6 Unresolved non-hydrogen dihedrals: 9 Unresolved non-hydrogen chiralities: 3 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: 38 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 38 Unusual residues: {'FUC': 1, 'NAG': 2} Classifications: {'undetermined': 3} Link IDs: {None: 2} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 6 Unresolved non-hydrogen dihedrals: 9 Unresolved non-hydrogen chiralities: 3 Chain: "S" Number of atoms: 39 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 39 Unusual residues: {'MAN': 1, 'NAG': 2} Classifications: {'undetermined': 3} Link IDs: {None: 2} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 6 Unresolved non-hydrogen dihedrals: 9 Unresolved non-hydrogen chiralities: 3 Chain: "T" Number of atoms: 39 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 39 Unusual residues: {'MAN': 1, 'NAG': 2} Classifications: {'undetermined': 3} Link IDs: {None: 2} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 6 Unresolved non-hydrogen dihedrals: 9 Unresolved non-hydrogen chiralities: 3 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: 38 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 38 Unusual residues: {'FUC': 1, 'NAG': 2} Classifications: {'undetermined': 3} Link IDs: {None: 2} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 6 Unresolved non-hydrogen dihedrals: 9 Unresolved non-hydrogen chiralities: 3 Chain: "d" Number of atoms: 39 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 39 Unusual residues: {'MAN': 1, 'NAG': 2} Classifications: {'undetermined': 3} Link IDs: {None: 2} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 6 Unresolved non-hydrogen dihedrals: 9 Unresolved non-hydrogen chiralities: 3 Chain: "e" Number of atoms: 39 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 39 Unusual residues: {'MAN': 1, 'NAG': 2} Classifications: {'undetermined': 3} Link IDs: {None: 2} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 6 Unresolved non-hydrogen dihedrals: 9 Unresolved non-hydrogen chiralities: 3 Chain: "A" Number of atoms: 154 Number of conformers: 1 Conformer: "" Number of residues, atoms: 11, 154 Unusual residues: {'NAG': 11} Classifications: {'undetermined': 11} Link IDs: {None: 10} Unresolved non-hydrogen bonds: 11 Unresolved non-hydrogen angles: 22 Unresolved non-hydrogen dihedrals: 33 Unresolved non-hydrogen chiralities: 11 Chain: "B" Number of atoms: 140 Number of conformers: 1 Conformer: "" Number of residues, atoms: 10, 140 Unusual residues: {'NAG': 10} Classifications: {'undetermined': 10} Link IDs: {None: 9} Unresolved non-hydrogen bonds: 10 Unresolved non-hydrogen angles: 20 Unresolved non-hydrogen dihedrals: 30 Unresolved non-hydrogen chiralities: 10 Chain: "C" Number of atoms: 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 Time building chain proxies: 13.36, per 1000 atoms: 0.49 Number of scatterers: 27012 At special positions: 0 Unit cell: (149.337, 143.562, 216.168, 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 117 16.00 O 5346 8.00 N 4380 7.00 C 17169 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=43, symmetry=0 Simple disulfide: pdb=" SG CYS A 15 " - pdb=" SG CYS A 136 " distance=2.05 Simple disulfide: pdb=" SG CYS A 131 " - pdb=" SG CYS A 166 " distance=2.05 Simple disulfide: pdb=" SG CYS A 291 " - pdb=" SG CYS A 301 " distance=2.04 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=2.05 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=2.03 Simple disulfide: pdb=" SG CYS A 617 " - pdb=" SG CYS A 649 " distance=2.03 Simple disulfide: pdb=" SG CYS A 662 " - pdb=" SG CYS A 671 " distance=2.04 Simple disulfide: pdb=" SG CYS A 738 " - pdb=" SG CYS A 760 " distance=2.04 Simple disulfide: pdb=" SG CYS A 743 " - pdb=" SG CYS A 749 " distance=2.03 Simple disulfide: pdb=" SG CYS A 840 " - pdb=" SG CYS A 851 " distance=2.05 Simple disulfide: pdb=" SG CYS A1032 " - pdb=" SG CYS A1043 " distance=2.01 Simple disulfide: pdb=" SG CYS A1082 " - pdb=" SG CYS A1126 " distance=2.02 Simple disulfide: pdb=" SG CYS B 15 " - pdb=" SG CYS B 136 " distance=2.05 Simple disulfide: pdb=" SG CYS B 131 " - pdb=" SG CYS B 166 " distance=2.05 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=2.02 Simple disulfide: pdb=" SG CYS B 379 " - pdb=" SG CYS B 432 " distance=2.04 Simple disulfide: pdb=" SG CYS B 391 " - pdb=" SG CYS B 525 " distance=2.05 Simple disulfide: pdb=" SG CYS B 480 " - pdb=" SG CYS B 488 " distance=2.04 Simple disulfide: pdb=" SG CYS B 538 " - pdb=" SG CYS B 590 " distance=2.04 Simple disulfide: pdb=" SG CYS B 617 " - pdb=" SG CYS B 649 " distance=2.02 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=2.04 Simple disulfide: pdb=" SG CYS B 743 " - pdb=" SG CYS B 749 " distance=2.02 Simple disulfide: pdb=" SG CYS B1032 " - pdb=" SG CYS B1043 " distance=2.02 Simple disulfide: pdb=" SG CYS B1082 " - pdb=" SG CYS B1126 " distance=2.02 Simple disulfide: pdb=" SG CYS C 15 " - pdb=" SG CYS C 136 " distance=2.05 Simple disulfide: pdb=" SG CYS C 131 " - pdb=" SG CYS C 166 " distance=2.05 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=2.05 Simple disulfide: pdb=" SG CYS C 391 " - pdb=" SG CYS C 525 " distance=2.05 Simple disulfide: pdb=" SG CYS C 480 " - pdb=" SG CYS C 488 " distance=2.02 Simple disulfide: pdb=" SG CYS C 538 " - pdb=" SG CYS C 590 " distance=2.02 Simple disulfide: pdb=" SG CYS C 617 " - pdb=" SG CYS C 649 " distance=2.03 Simple disulfide: pdb=" SG CYS C 662 " - pdb=" SG CYS C 671 " distance=2.04 Simple disulfide: pdb=" SG CYS C 738 " - pdb=" SG CYS C 760 " distance=2.05 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=2.02 Simple disulfide: pdb=" SG CYS C1082 " - pdb=" SG CYS C1126 " distance=2.02 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 Atom "HETATM26278 O5 NAG U 1 .*. O " rejected from bonding due to valence issues. Atom "HETATM26758 O5 NAG A1411 .*. O " rejected from bonding due to valence issues. Number of custom bonds: simple=0, symmetry=0 Links applied ALPHA1-4 " NAG J 2 " - " MAN J 3 " " NAG K 2 " - " MAN K 3 " " NAG S 2 " - " MAN S 3 " " NAG T 2 " - " MAN T 3 " " NAG d 2 " - " MAN d 3 " " NAG e 2 " - " MAN e 3 " BETA1-4 " NAG D 1 " - " NAG D 2 " " NAG E 1 " - " NAG E 2 " " NAG F 1 " - " NAG F 2 " " NAG G 1 " - " NAG G 2 " " NAG 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 " BETA1-6 " NAG I 1 " - " FUC I 3 " ~> Even though FUC is an alpha isomer, a beta linkage is required... " NAG R 1 " - " FUC R 3 " " NAG c 1 " - " FUC c 3 " NAG-ASN " NAG A1401 " - " ASN A 61 " " NAG A1402 " - " ASN A 122 " " NAG A1403 " - " ASN A 149 " " NAG A1405 " - " ASN A 234 " " NAG A1406 " - " ASN A 282 " " NAG A1407 " - " ASN A 343 " " NAG A1408 " - " ASN A 603 " " NAG A1410 " - " ASN A 709 " " NAG A1411 " - " ASN A1158 " " NAG B1401 " - " ASN B 17 " " NAG B1402 " - " ASN B 61 " " NAG B1403 " - " ASN B 149 " " NAG B1404 " - " ASN B 234 " " NAG B1405 " - " ASN B 331 " " NAG B1406 " - " ASN B 343 " " NAG B1407 " - " ASN B 603 " " NAG B1408 " - " ASN B 657 " " NAG B1409 " - " ASN B 709 " " NAG B1410 " - " ASN B1158 " " NAG C1401 " - " ASN C 61 " " NAG C1402 " - " ASN C 149 " " NAG C1403 " - " ASN C 331 " " NAG C1404 " - " ASN C 343 " " NAG C1405 " - " ASN C 603 " " NAG C1406 " - " ASN C 657 " " NAG C1407 " - " ASN C 709 " " NAG C1408 " - " ASN C1158 " " NAG D 1 " - " ASN A 17 " " NAG E 1 " - " ASN A 331 " " NAG F 1 " - " ASN A 616 " " NAG G 1 " - " ASN A 717 " " NAG H 1 " - " ASN A 801 " " NAG I 1 " - " ASN A1074 " " NAG J 1 " - " ASN A1098 " " NAG K 1 " - " ASN A1134 " " NAG L 1 " - " ASN B 122 " " NAG M 1 " - " ASN B 165 " " NAG N 1 " - " ASN B 282 " " NAG O 1 " - " ASN B 616 " " NAG P 1 " - " ASN B 717 " " NAG Q 1 " - " ASN B 801 " " NAG R 1 " - " ASN B1074 " " NAG S 1 " - " ASN B1098 " " NAG T 1 " - " ASN B1134 " " NAG U 1 " - " ASN C 17 " " NAG V 1 " - " ASN C 122 " " NAG W 1 " - " ASN C 165 " " NAG X 1 " - " ASN C 234 " " NAG Y 1 " - " ASN C 282 " " NAG Z 1 " - " ASN C 616 " " NAG a 1 " - " ASN C 717 " " NAG b 1 " - " ASN C 801 " " NAG c 1 " - " ASN C1074 " " NAG d 1 " - " ASN C1098 " " NAG e 1 " - " ASN C1134 " Time building additional restraints: 10.81 Conformation dependent library (CDL) restraints added in 5.1 seconds 6490 Ramachandran restraints generated. 3245 Oldfield, 0 Emsley, 3245 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 6146 Finding SS restraints... Secondary structure from input PDB file: 80 helices and 50 sheets defined 27.9% alpha, 31.6% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 3.56 Creating SS restraints... Processing helix chain 'A' and resid 294 through 303 Processing helix chain 'A' and resid 337 through 343 Processing helix chain 'A' and resid 365 through 370 Processing helix chain 'A' and resid 383 through 389 removed outlier: 6.209A pdb=" N ASN A 388 " --> pdb=" O THR A 385 " (cutoff:3.500A) Processing helix chain 'A' and resid 404 through 408 removed outlier: 4.149A pdb=" N ARG A 408 " --> pdb=" O GLY A 404 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 404 through 408' Processing helix chain 'A' and resid 409 through 411 No H-bonds generated for 'chain 'A' and resid 409 through 411' Processing helix chain 'A' and resid 416 through 422 removed outlier: 3.534A pdb=" N TYR A 421 " --> pdb=" O ASN A 417 " (cutoff:3.500A) Processing helix chain 'A' and resid 616 through 620 removed outlier: 3.537A pdb=" N VAL A 620 " --> pdb=" O CYS A 617 " (cutoff:3.500A) Processing helix chain 'A' and resid 737 through 744 Processing helix chain 'A' and resid 746 through 754 removed outlier: 3.975A pdb=" N LEU A 752 " --> pdb=" O GLU A 748 " (cutoff:3.500A) Processing helix chain 'A' and resid 755 through 757 No H-bonds generated for 'chain 'A' and resid 755 through 757' Processing helix chain 'A' and resid 758 through 783 removed outlier: 3.780A pdb=" N ASP A 775 " --> pdb=" O ALA A 771 " (cutoff:3.500A) Processing helix chain 'A' and resid 801 through 805 removed outlier: 4.327A pdb=" N GLN A 804 " --> pdb=" O ASN A 801 " (cutoff:3.500A) Processing helix chain 'A' and resid 816 through 826 removed outlier: 3.767A pdb=" N VAL A 826 " --> pdb=" O LEU A 822 " (cutoff:3.500A) Processing helix chain 'A' and resid 842 through 848 removed outlier: 3.644A pdb=" N ALA A 846 " --> pdb=" O GLY A 842 " (cutoff:3.500A) Processing helix chain 'A' and resid 848 through 856 removed outlier: 4.364A pdb=" N ALA A 852 " --> pdb=" O ASP A 848 " (cutoff:3.500A) Processing helix chain 'A' and resid 866 through 885 Processing helix chain 'A' and resid 886 through 891 removed outlier: 3.703A pdb=" N ALA A 890 " --> pdb=" O TRP A 886 " (cutoff:3.500A) Processing helix chain 'A' and resid 897 through 909 Processing helix chain 'A' and resid 913 through 918 Processing helix chain 'A' and resid 919 through 941 Processing helix chain 'A' and resid 945 through 965 removed outlier: 3.847A pdb=" N VAL A 951 " --> pdb=" O LYS A 947 " (cutoff:3.500A) 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: 3.564A pdb=" N ILE A 980 " --> pdb=" O VAL A 976 " (cutoff:3.500A) Processing helix chain 'A' and resid 985 through 1033 removed outlier: 3.970A pdb=" N GLU A 990 " --> pdb=" O LYS A 986 " (cutoff:3.500A) removed outlier: 3.882A pdb=" N VAL A 991 " --> pdb=" O VAL A 987 " (cutoff:3.500A) removed outlier: 3.637A pdb=" N GLN A 992 " --> pdb=" O GLU A 988 " (cutoff:3.500A) removed outlier: 3.955A pdb=" N ARG A 995 " --> pdb=" O VAL A 991 " (cutoff:3.500A) Processing helix chain 'A' and resid 1140 through 1161 removed outlier: 3.987A pdb=" N GLU A1144 " --> pdb=" O PRO A1140 " (cutoff:3.500A) removed outlier: 4.263A pdb=" N PHE A1148 " --> pdb=" O GLU A1144 " (cutoff:3.500A) 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 Processing helix chain 'B' and resid 365 through 370 Processing helix chain 'B' and resid 383 through 389 removed outlier: 4.782A pdb=" N ASN B 388 " --> pdb=" O THR B 385 " (cutoff:3.500A) Processing helix chain 'B' and resid 405 through 411 removed outlier: 4.090A pdb=" N ARG B 408 " --> pdb=" O ASP B 405 " (cutoff:3.500A) Processing helix chain 'B' and resid 416 through 422 Processing helix chain 'B' and resid 438 through 443 Processing helix chain 'B' and resid 618 through 623 removed outlier: 3.500A pdb=" N VAL B 622 " --> pdb=" O THR B 618 " (cutoff:3.500A) Processing helix chain 'B' and resid 633 through 639 removed outlier: 3.664A pdb=" N TYR B 636 " --> pdb=" O TRP B 633 " (cutoff:3.500A) Processing helix chain 'B' and resid 737 through 744 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: 3.828A pdb=" N ASP B 775 " --> pdb=" O ALA B 771 " (cutoff:3.500A) Processing helix chain 'B' and resid 801 through 805 removed outlier: 4.541A pdb=" N GLN B 804 " --> pdb=" O ASN B 801 " (cutoff:3.500A) Processing helix chain 'B' and resid 816 through 826 removed outlier: 3.556A pdb=" N LEU B 821 " --> pdb=" O PHE B 817 " (cutoff:3.500A) Processing helix chain 'B' and resid 852 through 856 Processing helix chain 'B' and resid 866 through 885 Processing helix chain 'B' and resid 886 through 891 removed outlier: 3.755A pdb=" N ALA B 890 " --> pdb=" O TRP B 886 " (cutoff:3.500A) Processing helix chain 'B' and resid 897 through 909 Processing helix chain 'B' and resid 913 through 918 removed outlier: 3.535A pdb=" N TYR B 917 " --> pdb=" O GLN B 913 " (cutoff:3.500A) Processing helix chain 'B' and resid 919 through 941 removed outlier: 3.524A pdb=" N GLN B 935 " --> pdb=" O ILE B 931 " (cutoff:3.500A) Processing helix chain 'B' and resid 945 through 965 removed outlier: 3.795A pdb=" N VAL B 951 " --> pdb=" O LYS B 947 " (cutoff:3.500A) 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 Processing helix chain 'B' and resid 985 through 1033 removed outlier: 4.270A pdb=" N VAL B 991 " --> pdb=" O VAL B 987 " (cutoff:3.500A) removed outlier: 3.690A pdb=" N ARG B 995 " --> pdb=" O VAL B 991 " (cutoff:3.500A) Processing helix chain 'B' and resid 1140 through 1159 removed outlier: 3.913A pdb=" N GLU B1144 " --> pdb=" O PRO B1140 " (cutoff:3.500A) removed outlier: 4.028A pdb=" N PHE B1148 " --> pdb=" O GLU B1144 " (cutoff:3.500A) Processing helix chain 'C' and resid 294 through 304 Processing helix chain 'C' and resid 337 through 343 removed outlier: 3.799A pdb=" N VAL C 341 " --> pdb=" O PRO C 337 " (cutoff:3.500A) Processing helix chain 'C' and resid 349 through 353 removed outlier: 3.689A pdb=" N TRP C 353 " --> pdb=" O VAL C 350 " (cutoff:3.500A) Processing helix chain 'C' and resid 364 through 370 removed outlier: 3.901A pdb=" N LEU C 368 " --> pdb=" O ASP C 364 " (cutoff:3.500A) Processing helix chain 'C' and resid 383 through 389 removed outlier: 3.504A pdb=" N LEU C 387 " --> pdb=" O PRO C 384 " (cutoff:3.500A) removed outlier: 4.149A pdb=" N ASN C 388 " --> pdb=" O THR C 385 " (cutoff:3.500A) Processing helix chain 'C' and resid 405 through 411 removed outlier: 4.035A pdb=" N ARG C 408 " --> pdb=" O ASP C 405 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N ALA C 411 " --> pdb=" O ARG C 408 " (cutoff:3.500A) Processing helix chain 'C' and resid 416 through 422 Processing helix chain 'C' and resid 438 through 443 Processing helix chain 'C' and resid 619 through 624 removed outlier: 3.630A pdb=" N ILE C 624 " --> pdb=" O PRO C 621 " (cutoff:3.500A) Processing helix chain 'C' and resid 634 through 639 Processing helix chain 'C' and resid 737 through 744 Processing helix chain 'C' and resid 746 through 755 removed outlier: 3.772A pdb=" N LEU C 752 " --> pdb=" O GLU C 748 " (cutoff:3.500A) removed outlier: 3.800A pdb=" N GLN C 755 " --> pdb=" O ASN C 751 " (cutoff:3.500A) Processing helix chain 'C' and resid 758 through 783 removed outlier: 3.960A pdb=" N ASP C 775 " --> pdb=" O ALA C 771 " (cutoff:3.500A) Processing helix chain 'C' and resid 801 through 805 removed outlier: 4.389A pdb=" N GLN C 804 " --> pdb=" O ASN C 801 " (cutoff:3.500A) Processing helix chain 'C' and resid 816 through 826 removed outlier: 3.502A pdb=" N LEU C 821 " --> pdb=" O PHE C 817 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N VAL C 826 " --> pdb=" O LEU C 822 " (cutoff:3.500A) Processing helix chain 'C' and resid 849 through 856 Processing helix chain 'C' and resid 866 through 885 Processing helix chain 'C' and resid 886 through 891 removed outlier: 3.708A pdb=" N ALA C 890 " --> pdb=" O TRP C 886 " (cutoff:3.500A) Processing helix chain 'C' and resid 897 through 909 Processing helix chain 'C' and resid 913 through 918 Processing helix chain 'C' and resid 919 through 941 Processing helix chain 'C' and resid 942 through 944 No H-bonds generated for 'chain 'C' and resid 942 through 944' Processing helix chain 'C' and resid 945 through 965 removed outlier: 3.863A pdb=" N VAL C 951 " --> pdb=" O LYS C 947 " (cutoff:3.500A) 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: 3.554A pdb=" N ILE C 980 " --> pdb=" O VAL C 976 " (cutoff:3.500A) Processing helix chain 'C' and resid 987 through 1033 removed outlier: 4.373A pdb=" N VAL C 991 " --> pdb=" O VAL C 987 " (cutoff:3.500A) removed outlier: 4.035A pdb=" N GLN C 992 " --> pdb=" O GLU C 988 " (cutoff:3.500A) removed outlier: 3.706A pdb=" N ARG C 995 " --> pdb=" O VAL C 991 " (cutoff:3.500A) Processing helix chain 'C' and resid 1140 through 1161 removed outlier: 4.095A pdb=" N GLU C1144 " --> pdb=" O PRO C1140 " (cutoff:3.500A) removed outlier: 3.855A pdb=" N PHE C1148 " --> pdb=" O GLU C1144 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N LEU C1152 " --> pdb=" O PHE C1148 " (cutoff:3.500A) Processing sheet with id=AA1, first strand: chain 'A' and resid 27 through 30 removed outlier: 7.929A pdb=" N ASN A 61 " --> pdb=" O TYR A 269 " (cutoff:3.500A) removed outlier: 6.456A pdb=" N TYR A 269 " --> pdb=" O ASN A 61 " (cutoff:3.500A) removed outlier: 6.485A pdb=" N PHE A 201 " --> pdb=" O ASP A 228 " (cutoff:3.500A) removed outlier: 4.465A pdb=" N ASP A 228 " --> pdb=" O PHE A 201 " (cutoff:3.500A) removed outlier: 7.016A pdb=" N ILE A 203 " --> pdb=" O LEU A 226 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'A' and resid 42 through 43 removed outlier: 5.283A 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: 7.521A pdb=" N THR A 274 " --> pdb=" O ASP A 290 " (cutoff:3.500A) removed outlier: 5.317A pdb=" N ASP A 290 " --> pdb=" O THR A 274 " (cutoff:3.500A) removed outlier: 6.691A pdb=" N LEU A 276 " --> pdb=" O ALA A 288 " (cutoff:3.500A) removed outlier: 4.472A pdb=" N ALA A 288 " --> pdb=" O LEU A 276 " (cutoff:3.500A) removed outlier: 6.944A pdb=" N LYS A 278 " --> pdb=" O THR A 286 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'A' and resid 84 through 85 removed outlier: 13.408A pdb=" N PHE A 135 " --> pdb=" O PHE A 238 " (cutoff:3.500A) removed outlier: 13.720A pdb=" N THR A 240 " --> pdb=" O PHE A 135 " (cutoff:3.500A) removed outlier: 11.766A pdb=" N ASN A 137 " --> pdb=" O THR A 240 " (cutoff:3.500A) removed outlier: 10.996A pdb=" N HIS A 245 " --> pdb=" O ASN A 137 " (cutoff:3.500A) removed outlier: 8.401A pdb=" N SER A 247 " --> pdb=" O PRO A 139 " (cutoff:3.500A) removed outlier: 6.452A pdb=" N LEU A 141 " --> pdb=" O SER A 247 " (cutoff:3.500A) removed outlier: 6.584A pdb=" N GLN A 134 " --> pdb=" O SER A 161 " (cutoff:3.500A) removed outlier: 7.065A pdb=" N VAL A 159 " --> pdb=" O CYS A 136 " (cutoff:3.500A) removed outlier: 10.854A pdb=" N ASP A 138 " --> pdb=" O PHE A 157 " (cutoff:3.500A) removed outlier: 9.651A pdb=" N PHE A 157 " --> pdb=" O ASP A 138 " (cutoff:3.500A) removed outlier: 11.243A pdb=" N PHE A 140 " --> pdb=" O SER A 155 " (cutoff:3.500A) removed outlier: 9.249A pdb=" N SER A 155 " --> pdb=" O PHE A 140 " (cutoff:3.500A) removed outlier: 6.844A pdb=" N GLY A 142 " --> pdb=" O MET A 153 " (cutoff:3.500A) removed outlier: 6.726A pdb=" N MET A 153 " --> pdb=" O GLY A 142 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'A' and resid 84 through 85 removed outlier: 3.606A pdb=" N ILE A 105 " --> pdb=" O GLN A 239 " (cutoff:3.500A) removed outlier: 4.028A pdb=" N GLY A 103 " --> pdb=" O LEU A 241 " (cutoff:3.500A) removed outlier: 6.623A pdb=" N ARG A 246 " --> pdb=" O ILE A 101 " (cutoff:3.500A) removed outlier: 6.250A pdb=" N ILE A 101 " --> pdb=" O ARG A 246 " (cutoff:3.500A) removed outlier: 5.979A pdb=" N ARG A 102 " --> pdb=" O ASN A 121 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N PHE A 168 " --> pdb=" O VAL A 130 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'A' and resid 311 through 319 removed outlier: 4.108A pdb=" N VAL A 595 " --> pdb=" O THR A 315 " (cutoff:3.500A) removed outlier: 4.850A pdb=" N ASN A 317 " --> pdb=" O GLY A 593 " (cutoff:3.500A) removed outlier: 5.995A pdb=" N GLY A 593 " --> pdb=" O ASN A 317 " (cutoff:3.500A) removed outlier: 4.123A pdb=" N GLY A 594 " --> pdb=" O GLN A 613 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'A' and resid 324 through 328 removed outlier: 4.258A pdb=" N GLU A 324 " --> pdb=" O CYS A 538 " (cutoff:3.500A) removed outlier: 5.058A pdb=" N ASP A 574 " --> pdb=" O ILE A 587 " (cutoff:3.500A) removed outlier: 6.467A pdb=" N THR A 573 " --> pdb=" O ASP A 568 " (cutoff:3.500A) removed outlier: 6.187A pdb=" N ASP A 568 " --> pdb=" O THR A 573 " (cutoff:3.500A) removed outlier: 6.770A pdb=" N PHE A 565 " --> pdb=" O PHE B 43 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'A' and resid 354 through 358 removed outlier: 3.694A pdb=" N ASN A 394 " --> pdb=" O GLU A 516 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'A' and resid 361 through 362 removed outlier: 6.751A pdb=" N CYS A 361 " --> pdb=" O CYS A 525 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain 'A' and resid 452 through 454 Processing sheet with id=AB2, first strand: chain 'A' and resid 473 through 474 Processing sheet with id=AB3, first strand: chain 'A' and resid 654 through 655 removed outlier: 6.181A pdb=" N GLU A 654 " --> pdb=" O ALA A 694 " (cutoff:3.500A) removed outlier: 8.502A pdb=" N THR A 696 " --> pdb=" O GLU A 654 " (cutoff:3.500A) removed outlier: 6.487A pdb=" N ILE A 670 " --> pdb=" O ILE A 666 " (cutoff:3.500A) Processing sheet with id=AB4, first strand: chain 'A' and resid 701 through 704 removed outlier: 6.575A pdb=" N VAL A 701 " --> pdb=" O ILE B 788 " (cutoff:3.500A) removed outlier: 7.790A pdb=" N LYS B 790 " --> pdb=" O VAL A 701 " (cutoff:3.500A) removed outlier: 7.258A pdb=" N ASN A 703 " --> pdb=" O LYS B 790 " (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 715 Processing sheet with id=AB6, first strand: chain 'A' and resid 718 through 728 removed outlier: 6.020A pdb=" N TYR A1067 " --> pdb=" O HIS A1048 " (cutoff:3.500A) removed outlier: 5.646A 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: 4.260A pdb=" N LYS A 733 " --> pdb=" O LEU A 861 " (cutoff:3.500A) Processing sheet with id=AB8, first strand: chain 'A' and resid 787 through 790 Processing sheet with id=AB9, first strand: chain 'A' and resid 1120 through 1125 removed outlier: 4.410A pdb=" N ALA A1087 " --> pdb=" O SER A1123 " (cutoff:3.500A) Processing sheet with id=AC1, first strand: chain 'A' and resid 1094 through 1097 Processing sheet with id=AC2, first strand: chain 'B' and resid 27 through 31 removed outlier: 3.953A pdb=" N SER B 60 " --> pdb=" O SER B 31 " (cutoff:3.500A) removed outlier: 8.660A pdb=" N ASN B 61 " --> pdb=" O TYR B 269 " (cutoff:3.500A) removed outlier: 6.587A pdb=" N TYR B 269 " --> pdb=" O ASN B 61 " (cutoff:3.500A) removed outlier: 5.670A pdb=" N SER B 205 " --> pdb=" O PRO B 225 " (cutoff:3.500A) removed outlier: 9.381A pdb=" N HIS B 207 " --> pdb=" O LEU B 223 " (cutoff:3.500A) removed outlier: 9.495A pdb=" N LEU B 223 " --> pdb=" O HIS B 207 " (cutoff:3.500A) removed outlier: 7.148A pdb=" N VAL B 36 " --> pdb=" O LEU B 223 " (cutoff:3.500A) Processing sheet with id=AC3, first strand: chain 'B' and resid 47 through 55 removed outlier: 3.826A pdb=" N ASP B 287 " --> pdb=" O LYS B 278 " (cutoff:3.500A) Processing sheet with id=AC4, first strand: chain 'B' and resid 83 through 85 removed outlier: 7.002A pdb=" N ARG B 237 " --> pdb=" O PHE B 106 " (cutoff:3.500A) removed outlier: 4.698A pdb=" N PHE B 106 " --> pdb=" O ARG B 237 " (cutoff:3.500A) removed outlier: 6.475A pdb=" N GLN B 239 " --> pdb=" O TRP B 104 " (cutoff:3.500A) removed outlier: 4.425A pdb=" N TRP B 104 " --> pdb=" O GLN B 239 " (cutoff:3.500A) removed outlier: 6.590A pdb=" N LEU B 241 " --> pdb=" O ARG B 102 " (cutoff:3.500A) removed outlier: 6.349A pdb=" N ARG B 102 " --> pdb=" O ASN B 121 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N PHE B 168 " --> pdb=" O VAL B 130 " (cutoff:3.500A) removed outlier: 7.428A pdb=" N GLU B 132 " --> pdb=" O CYS B 166 " (cutoff:3.500A) removed outlier: 7.165A pdb=" N CYS B 166 " --> pdb=" O GLU B 132 " (cutoff:3.500A) removed outlier: 9.475A pdb=" N GLN B 134 " --> pdb=" O ASN B 164 " (cutoff:3.500A) removed outlier: 8.621A pdb=" N ASN B 164 " --> pdb=" O GLN B 134 " (cutoff:3.500A) removed outlier: 7.644A pdb=" N CYS B 136 " --> pdb=" O SER B 162 " (cutoff:3.500A) removed outlier: 9.649A pdb=" N SER B 162 " --> pdb=" O CYS B 136 " (cutoff:3.500A) removed outlier: 10.227A pdb=" N ASP B 138 " --> pdb=" O TYR B 160 " (cutoff:3.500A) removed outlier: 7.469A pdb=" N TYR B 160 " --> pdb=" O ASP B 138 " (cutoff:3.500A) Processing sheet with id=AC5, first strand: chain 'B' and resid 83 through 85 removed outlier: 13.456A pdb=" N PHE B 238 " --> pdb=" O PHE B 133 " (cutoff:3.500A) removed outlier: 13.348A pdb=" N PHE B 135 " --> pdb=" O PHE B 238 " (cutoff:3.500A) removed outlier: 13.655A pdb=" N THR B 240 " --> pdb=" O PHE B 135 " (cutoff:3.500A) removed outlier: 10.944A pdb=" N ASN B 137 " --> pdb=" O THR B 240 " (cutoff:3.500A) removed outlier: 10.942A pdb=" N HIS B 245 " --> pdb=" O ASN B 137 " (cutoff:3.500A) removed outlier: 8.862A pdb=" N SER B 247 " --> pdb=" O PRO B 139 " (cutoff:3.500A) removed outlier: 7.269A pdb=" N LEU B 141 " --> pdb=" O SER B 247 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N PHE B 168 " --> pdb=" O VAL B 130 " (cutoff:3.500A) removed outlier: 7.428A pdb=" N GLU B 132 " --> pdb=" O CYS B 166 " (cutoff:3.500A) removed outlier: 7.165A pdb=" N CYS B 166 " --> pdb=" O GLU B 132 " (cutoff:3.500A) removed outlier: 9.475A pdb=" N GLN B 134 " --> pdb=" O ASN B 164 " (cutoff:3.500A) removed outlier: 8.621A pdb=" N ASN B 164 " --> pdb=" O GLN B 134 " (cutoff:3.500A) removed outlier: 7.644A pdb=" N CYS B 136 " --> pdb=" O SER B 162 " (cutoff:3.500A) removed outlier: 9.649A pdb=" N SER B 162 " --> pdb=" O CYS B 136 " (cutoff:3.500A) removed outlier: 10.227A pdb=" N ASP B 138 " --> pdb=" O TYR B 160 " (cutoff:3.500A) removed outlier: 7.469A pdb=" N TYR B 160 " --> pdb=" O ASP B 138 " (cutoff:3.500A) Processing sheet with id=AC6, first strand: chain 'B' and resid 311 through 319 removed outlier: 4.267A pdb=" N VAL B 595 " --> pdb=" O THR B 315 " (cutoff:3.500A) removed outlier: 4.972A pdb=" N ASN B 317 " --> pdb=" O GLY B 593 " (cutoff:3.500A) removed outlier: 6.141A pdb=" N GLY B 593 " --> pdb=" O ASN B 317 " (cutoff:3.500A) removed outlier: 4.051A pdb=" N GLY B 594 " --> pdb=" O GLN B 613 " (cutoff:3.500A) Processing sheet with id=AC7, first strand: chain 'B' and resid 324 through 328 removed outlier: 4.157A pdb=" N GLU B 324 " --> pdb=" O CYS B 538 " (cutoff:3.500A) removed outlier: 5.273A pdb=" N ASP B 574 " --> pdb=" O ILE B 587 " (cutoff:3.500A) Processing sheet with id=AC8, first strand: chain 'B' and resid 354 through 358 removed outlier: 3.733A pdb=" N VAL B 395 " --> pdb=" O ILE B 358 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N VAL B 524 " --> pdb=" O PHE B 392 " (cutoff:3.500A) removed outlier: 6.958A pdb=" N CYS B 361 " --> pdb=" O CYS B 525 " (cutoff:3.500A) Processing sheet with id=AC9, first strand: chain 'B' and resid 354 through 358 removed outlier: 3.733A pdb=" N VAL B 395 " --> pdb=" O ILE B 358 " (cutoff:3.500A) removed outlier: 4.696A pdb=" N ASN B 394 " --> pdb=" O GLU B 516 " (cutoff:3.500A) removed outlier: 3.935A pdb=" N GLU B 516 " --> pdb=" O ASN B 394 " (cutoff:3.500A) Processing sheet with id=AD1, first strand: chain 'B' and resid 452 through 454 Processing sheet with id=AD2, first strand: chain 'B' and resid 473 through 474 Processing sheet with id=AD3, first strand: chain 'B' and resid 654 through 655 removed outlier: 6.676A pdb=" N ILE B 670 " --> pdb=" O ILE B 666 " (cutoff:3.500A) Processing sheet with id=AD4, first strand: chain 'B' and resid 701 through 704 removed outlier: 6.680A pdb=" N VAL B 701 " --> pdb=" O ILE C 788 " (cutoff:3.500A) removed outlier: 7.907A pdb=" N LYS C 790 " --> pdb=" O VAL B 701 " (cutoff:3.500A) removed outlier: 7.169A pdb=" N ASN B 703 " --> pdb=" O LYS C 790 " (cutoff:3.500A) No H-bonds generated for sheet with id=AD4 Processing sheet with id=AD5, first strand: chain 'B' and resid 711 through 715 removed outlier: 3.960A pdb=" N ALA B1078 " --> pdb=" O PHE B1095 " (cutoff:3.500A) removed outlier: 4.521A pdb=" N PHE B1095 " --> pdb=" O ALA B1078 " (cutoff:3.500A) Processing sheet with id=AD6, first strand: chain 'B' and resid 718 through 728 removed outlier: 5.897A pdb=" N TYR B1067 " --> pdb=" O HIS B1048 " (cutoff:3.500A) removed outlier: 5.570A pdb=" N HIS B1048 " --> pdb=" O TYR B1067 " (cutoff:3.500A) Processing sheet with id=AD7, first strand: chain 'B' and resid 733 through 736 removed outlier: 4.292A pdb=" N LYS B 733 " --> pdb=" O LEU B 861 " (cutoff:3.500A) Processing sheet with id=AD8, first strand: chain 'B' and resid 1120 through 1125 removed outlier: 4.159A pdb=" N ALA B1087 " --> pdb=" O SER B1123 " (cutoff:3.500A) Processing sheet with id=AD9, first strand: chain 'C' and resid 27 through 31 removed outlier: 3.812A pdb=" N SER C 60 " --> pdb=" O SER C 31 " (cutoff:3.500A) removed outlier: 8.433A pdb=" N ASN C 61 " --> pdb=" O TYR C 269 " (cutoff:3.500A) removed outlier: 6.685A pdb=" N TYR C 269 " --> pdb=" O ASN C 61 " (cutoff:3.500A) removed outlier: 5.909A pdb=" N SER C 205 " --> pdb=" O PRO C 225 " (cutoff:3.500A) removed outlier: 9.333A pdb=" N HIS C 207 " --> pdb=" O LEU C 223 " (cutoff:3.500A) removed outlier: 9.238A pdb=" N LEU C 223 " --> pdb=" O HIS C 207 " (cutoff:3.500A) removed outlier: 7.392A pdb=" N VAL C 36 " --> pdb=" O LEU C 223 " (cutoff:3.500A) Processing sheet with id=AE1, first strand: chain 'C' and resid 47 through 55 removed outlier: 7.447A pdb=" N THR C 274 " --> pdb=" O ASP C 290 " (cutoff:3.500A) removed outlier: 5.043A pdb=" N ASP C 290 " --> pdb=" O THR C 274 " (cutoff:3.500A) removed outlier: 6.520A pdb=" N LEU C 276 " --> pdb=" O ALA C 288 " (cutoff:3.500A) removed outlier: 4.400A pdb=" N ALA C 288 " --> pdb=" O LEU C 276 " (cutoff:3.500A) removed outlier: 6.964A pdb=" N LYS C 278 " --> pdb=" O THR C 286 " (cutoff:3.500A) Processing sheet with id=AE2, first strand: chain 'C' and resid 84 through 85 removed outlier: 7.040A pdb=" N ARG C 237 " --> pdb=" O PHE C 106 " (cutoff:3.500A) removed outlier: 4.842A pdb=" N PHE C 106 " --> pdb=" O ARG C 237 " (cutoff:3.500A) removed outlier: 6.575A pdb=" N GLN C 239 " --> pdb=" O TRP C 104 " (cutoff:3.500A) removed outlier: 4.426A pdb=" N TRP C 104 " --> pdb=" O GLN C 239 " (cutoff:3.500A) removed outlier: 6.292A pdb=" N LEU C 241 " --> pdb=" O ARG C 102 " (cutoff:3.500A) removed outlier: 6.126A pdb=" N ARG C 102 " --> pdb=" O ASN C 121 " (cutoff:3.500A) removed outlier: 3.681A pdb=" N PHE C 168 " --> pdb=" O VAL C 130 " (cutoff:3.500A) removed outlier: 6.986A pdb=" N GLU C 132 " --> pdb=" O CYS C 166 " (cutoff:3.500A) removed outlier: 6.850A pdb=" N CYS C 166 " --> pdb=" O GLU C 132 " (cutoff:3.500A) removed outlier: 8.951A pdb=" N GLN C 134 " --> pdb=" O ASN C 164 " (cutoff:3.500A) removed outlier: 8.148A pdb=" N ASN C 164 " --> pdb=" O GLN C 134 " (cutoff:3.500A) removed outlier: 7.478A pdb=" N CYS C 136 " --> pdb=" O SER C 162 " (cutoff:3.500A) removed outlier: 9.631A pdb=" N SER C 162 " --> pdb=" O CYS C 136 " (cutoff:3.500A) removed outlier: 10.637A pdb=" N ASP C 138 " --> pdb=" O TYR C 160 " (cutoff:3.500A) removed outlier: 8.101A pdb=" N TYR C 160 " --> pdb=" O ASP C 138 " (cutoff:3.500A) removed outlier: 6.918A pdb=" N TYR C 144 " --> pdb=" O GLU C 154 " (cutoff:3.500A) removed outlier: 5.408A pdb=" N GLU C 154 " --> pdb=" O TYR C 144 " (cutoff:3.500A) Processing sheet with id=AE3, first strand: chain 'C' and resid 84 through 85 removed outlier: 13.300A pdb=" N PHE C 238 " --> pdb=" O PHE C 135 " (cutoff:3.500A) removed outlier: 12.866A pdb=" N ASN C 137 " --> pdb=" O PHE C 238 " (cutoff:3.500A) removed outlier: 10.090A pdb=" N THR C 240 " --> pdb=" O ASN C 137 " (cutoff:3.500A) removed outlier: 5.675A pdb=" N HIS C 245 " --> pdb=" O PRO C 139 " (cutoff:3.500A) removed outlier: 3.681A pdb=" N PHE C 168 " --> pdb=" O VAL C 130 " (cutoff:3.500A) removed outlier: 6.986A pdb=" N GLU C 132 " --> pdb=" O CYS C 166 " (cutoff:3.500A) removed outlier: 6.850A pdb=" N CYS C 166 " --> pdb=" O GLU C 132 " (cutoff:3.500A) removed outlier: 8.951A pdb=" N GLN C 134 " --> pdb=" O ASN C 164 " (cutoff:3.500A) removed outlier: 8.148A pdb=" N ASN C 164 " --> pdb=" O GLN C 134 " (cutoff:3.500A) removed outlier: 7.478A pdb=" N CYS C 136 " --> pdb=" O SER C 162 " (cutoff:3.500A) removed outlier: 9.631A pdb=" N SER C 162 " --> pdb=" O CYS C 136 " (cutoff:3.500A) removed outlier: 10.637A pdb=" N ASP C 138 " --> pdb=" O TYR C 160 " (cutoff:3.500A) removed outlier: 8.101A pdb=" N TYR C 160 " --> pdb=" O ASP C 138 " (cutoff:3.500A) removed outlier: 6.918A pdb=" N TYR C 144 " --> pdb=" O GLU C 154 " (cutoff:3.500A) removed outlier: 5.408A pdb=" N GLU C 154 " --> pdb=" O TYR C 144 " (cutoff:3.500A) Processing sheet with id=AE4, first strand: chain 'C' and resid 311 through 314 Processing sheet with id=AE5, first strand: chain 'C' and resid 311 through 314 removed outlier: 3.840A pdb=" N GLY C 594 " --> pdb=" O GLN C 613 " (cutoff:3.500A) Processing sheet with id=AE6, first strand: chain 'C' and resid 354 through 358 removed outlier: 3.510A pdb=" N VAL C 395 " --> pdb=" O ILE C 358 " (cutoff:3.500A) removed outlier: 6.783A pdb=" N CYS C 361 " --> pdb=" O CYS C 525 " (cutoff:3.500A) Processing sheet with id=AE7, first strand: chain 'C' and resid 354 through 358 removed outlier: 3.510A pdb=" N VAL C 395 " --> pdb=" O ILE C 358 " (cutoff:3.500A) removed outlier: 5.261A pdb=" N ASN C 394 " --> pdb=" O GLU C 516 " (cutoff:3.500A) removed outlier: 4.258A pdb=" N GLU C 516 " --> pdb=" O ASN C 394 " (cutoff:3.500A) Processing sheet with id=AE8, first strand: chain 'C' and resid 452 through 454 Processing sheet with id=AE9, first strand: chain 'C' and resid 654 through 655 removed outlier: 6.256A pdb=" N GLU C 654 " --> pdb=" O ALA C 694 " (cutoff:3.500A) removed outlier: 8.615A pdb=" N THR C 696 " --> pdb=" O GLU C 654 " (cutoff:3.500A) removed outlier: 6.745A pdb=" N ILE C 670 " --> pdb=" O ILE C 666 " (cutoff:3.500A) Processing sheet with id=AF1, first strand: chain 'C' and resid 711 through 715 Processing sheet with id=AF2, first strand: chain 'C' and resid 718 through 728 removed outlier: 3.507A pdb=" N MET C1050 " --> pdb=" O VAL C1065 " (cutoff:3.500A) removed outlier: 5.970A pdb=" N TYR C1067 " --> pdb=" O HIS C1048 " (cutoff:3.500A) removed outlier: 5.554A pdb=" N HIS C1048 " --> pdb=" O TYR C1067 " (cutoff:3.500A) Processing sheet with id=AF3, first strand: chain 'C' and resid 733 through 736 removed outlier: 4.216A pdb=" N LYS C 733 " --> pdb=" O LEU C 861 " (cutoff:3.500A) Processing sheet with id=AF4, first strand: chain 'C' and resid 1120 through 1125 removed outlier: 4.258A pdb=" N ALA C1087 " --> pdb=" O SER C1123 " (cutoff:3.500A) Processing sheet with id=AF5, first strand: chain 'C' and resid 1094 through 1097 1154 hydrogen bonds defined for protein. 3144 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: 12.91 Time building geometry restraints manager: 11.57 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.16 - 1.30: 4316 1.30 - 1.43: 7429 1.43 - 1.56: 15719 1.56 - 1.69: 1 1.69 - 1.82: 147 Bond restraints: 27612 Sorted by residual: bond pdb=" CA ARG C1014 " pdb=" C ARG C1014 " ideal model delta sigma weight residual 1.524 1.438 0.085 1.29e-02 6.01e+03 4.36e+01 bond pdb=" C ARG C1014 " pdb=" O ARG C1014 " ideal model delta sigma weight residual 1.237 1.163 0.073 1.19e-02 7.06e+03 3.78e+01 bond pdb=" C ARG A 905 " pdb=" O ARG A 905 " ideal model delta sigma weight residual 1.237 1.169 0.067 1.19e-02 7.06e+03 3.19e+01 bond pdb=" C ARG C 237 " pdb=" O ARG C 237 " ideal model delta sigma weight residual 1.234 1.164 0.069 1.24e-02 6.50e+03 3.10e+01 bond pdb=" C ARG A1000 " pdb=" O ARG A1000 " ideal model delta sigma weight residual 1.236 1.173 0.063 1.22e-02 6.72e+03 2.66e+01 ... (remaining 27607 not shown) Histogram of bond angle deviations from ideal: 98.82 - 106.14: 815 106.14 - 113.45: 14101 113.45 - 120.77: 13803 120.77 - 128.09: 8734 128.09 - 135.40: 97 Bond angle restraints: 37550 Sorted by residual: angle pdb=" OD1 ASN A 17 " pdb=" CG ASN A 17 " pdb=" ND2 ASN A 17 " ideal model delta sigma weight residual 122.60 114.72 7.88 1.00e+00 1.00e+00 6.22e+01 angle pdb=" CA HIS C 519 " pdb=" CB HIS C 519 " pdb=" CG HIS C 519 " ideal model delta sigma weight residual 113.80 121.37 -7.57 1.00e+00 1.00e+00 5.73e+01 angle pdb=" N ARG C1107 " pdb=" CA ARG C1107 " pdb=" C ARG C1107 " ideal model delta sigma weight residual 111.71 120.35 -8.64 1.15e+00 7.56e-01 5.65e+01 angle pdb=" N PRO B 25 " pdb=" CA PRO B 25 " pdb=" C PRO B 25 " ideal model delta sigma weight residual 110.70 119.41 -8.71 1.22e+00 6.72e-01 5.10e+01 angle pdb=" OE1 GLN C 935 " pdb=" CD GLN C 935 " pdb=" NE2 GLN C 935 " ideal model delta sigma weight residual 122.60 116.02 6.58 1.00e+00 1.00e+00 4.34e+01 ... (remaining 37545 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 24.43: 16874 24.43 - 48.85: 598 48.85 - 73.28: 114 73.28 - 97.70: 39 97.70 - 122.13: 22 Dihedral angle restraints: 17647 sinusoidal: 8087 harmonic: 9560 Sorted by residual: dihedral pdb=" CA CYS B 617 " pdb=" C CYS B 617 " pdb=" N THR B 618 " pdb=" CA THR B 618 " ideal model delta harmonic sigma weight residual 180.00 150.05 29.95 0 5.00e+00 4.00e-02 3.59e+01 dihedral pdb=" CA THR A 599 " pdb=" C THR A 599 " pdb=" N PRO A 600 " pdb=" CA PRO A 600 " ideal model delta harmonic sigma weight residual 180.00 150.48 29.52 0 5.00e+00 4.00e-02 3.49e+01 dihedral pdb=" CA SER B 494 " pdb=" C SER B 494 " pdb=" N TYR B 495 " pdb=" CA TYR B 495 " ideal model delta harmonic sigma weight residual 180.00 150.61 29.39 0 5.00e+00 4.00e-02 3.45e+01 ... (remaining 17644 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.359: 4484 0.359 - 0.718: 19 0.718 - 1.076: 1 1.076 - 1.435: 0 1.435 - 1.794: 1 Chirality restraints: 4505 Sorted by residual: chirality pdb=" C1 NAG U 2 " pdb=" O4 NAG U 1 " pdb=" C2 NAG U 2 " pdb=" O5 NAG U 2 " both_signs ideal model delta sigma weight residual False -2.40 -2.64 0.24 2.00e-02 2.50e+03 1.40e+02 chirality pdb=" C1 MAN e 3 " pdb=" O4 NAG e 2 " pdb=" C2 MAN e 3 " pdb=" O5 MAN e 3 " both_signs ideal model delta sigma weight residual False 2.40 2.59 -0.19 2.00e-02 2.50e+03 8.97e+01 chirality pdb=" C1 NAG Y 2 " pdb=" O4 NAG Y 1 " pdb=" C2 NAG Y 2 " pdb=" O5 NAG Y 2 " both_signs ideal model delta sigma weight residual False -2.40 -2.58 0.18 2.00e-02 2.50e+03 8.19e+01 ... (remaining 4502 not shown) Planarity restraints: 4783 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CB ASN C 331 " 0.220 2.00e-02 2.50e+03 2.61e-01 8.52e+02 pdb=" CG ASN C 331 " -0.143 2.00e-02 2.50e+03 pdb=" OD1 ASN C 331 " 0.030 2.00e-02 2.50e+03 pdb=" ND2 ASN C 331 " -0.417 2.00e-02 2.50e+03 pdb=" C1 NAG C1403 " 0.311 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB ASN B 234 " 0.143 2.00e-02 2.50e+03 1.52e-01 2.90e+02 pdb=" CG ASN B 234 " -0.085 2.00e-02 2.50e+03 pdb=" OD1 ASN B 234 " -0.002 2.00e-02 2.50e+03 pdb=" ND2 ASN B 234 " -0.237 2.00e-02 2.50e+03 pdb=" C1 NAG B1404 " 0.181 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB ASN C 17 " -0.079 2.00e-02 2.50e+03 1.21e-01 1.84e+02 pdb=" CG ASN C 17 " 0.037 2.00e-02 2.50e+03 pdb=" OD1 ASN C 17 " -0.014 2.00e-02 2.50e+03 pdb=" ND2 ASN C 17 " 0.207 2.00e-02 2.50e+03 pdb=" C1 NAG U 1 " -0.151 2.00e-02 2.50e+03 ... (remaining 4780 not shown) Histogram of nonbonded interaction distances: 1.94 - 2.53: 39 2.53 - 3.12: 19459 3.12 - 3.72: 39891 3.72 - 4.31: 59210 4.31 - 4.90: 96623 Nonbonded interactions: 215222 Sorted by model distance: nonbonded pdb=" OH TYR B 91 " pdb=" OE2 GLU B 191 " model vdw 1.939 2.440 nonbonded pdb=" O ASN C 17 " pdb=" OD1 ASN C 17 " model vdw 1.941 3.040 nonbonded pdb=" NH2 ARG B 403 " pdb=" OE2 GLU B 406 " model vdw 1.944 2.520 nonbonded pdb=" ND2 ASN A 165 " pdb=" C1 NAG A1404 " model vdw 1.999 3.550 nonbonded pdb=" O MET C 900 " pdb=" CD2 TYR C 904 " model vdw 2.064 3.340 ... (remaining 215217 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 260 or resid 264 through 829 or resid 853 throu \ gh 1162 or resid 1401 through 1408)) selection = (chain 'B' and (resid 14 through 621 or resid 636 through 1162 or resid 1401 thr \ ough 1408)) selection = (chain 'C' and (resid 14 through 178 or resid 182 through 260 or resid 264 throu \ gh 621 or resid 636 through 829 or resid 853 through 1162 or resid 1401 through \ 1408)) } ncs_group { reference = chain 'D' selection = chain 'E' selection = chain 'F' selection = chain 'G' selection = chain 'H' selection = chain 'L' selection = chain 'M' selection = chain 'N' selection = chain 'O' selection = chain 'P' selection = chain 'Q' selection = chain 'U' selection = chain 'V' selection = chain 'W' selection = chain 'X' selection = chain 'Y' selection = chain 'Z' selection = chain 'a' selection = chain 'b' } ncs_group { reference = (chain 'I' and resid 1 through 2) selection = (chain 'J' and resid 1 through 2) selection = (chain 'K' and resid 1 through 2) selection = (chain 'R' and resid 1 through 2) selection = (chain 'S' and resid 1 through 2) selection = (chain 'T' and resid 1 through 2) selection = (chain 'c' and resid 1 through 2) selection = (chain 'd' and resid 1 through 2) selection = (chain 'e' and resid 1 through 2) } 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: 6.150 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.020 Extract box with map and model: 23.510 Check model and map are aligned: 0.390 Set scattering table: 0.250 Process input model: 73.090 Find NCS groups from input model: 2.230 Set up NCS constraints: 0.300 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.000 Load rotamer database and sin/cos tables:10.690 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 116.630 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7944 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 : 0.014 0.086 27612 Z= 0.909 Angle : 1.788 12.873 37550 Z= 1.180 Chirality : 0.109 1.794 4505 Planarity : 0.012 0.102 4728 Dihedral : 14.365 122.128 11372 Min Nonbonded Distance : 1.939 Molprobity Statistics. All-atom Clashscore : 4.21 Ramachandran Plot: Outliers : 0.65 % Allowed : 6.13 % Favored : 93.22 % Rotamer: Outliers : 1.29 % Allowed : 3.80 % Favored : 94.91 % Cbeta Deviations : 0.33 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.52 (0.13), residues: 3245 helix: -1.25 (0.16), residues: 728 sheet: 0.34 (0.20), residues: 609 loop : -1.39 (0.13), residues: 1908 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.129 0.028 TRP A 886 HIS 0.016 0.003 HIS C 519 PHE 0.089 0.013 PHE C 718 TYR 0.115 0.020 TYR B 91 ARG 0.013 0.001 ARG C1107 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6490 Ramachandran restraints generated. 3245 Oldfield, 0 Emsley, 3245 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6490 Ramachandran restraints generated. 3245 Oldfield, 0 Emsley, 3245 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 722 residues out of total 2868 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 37 poor density : 685 time to evaluate : 3.154 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 52 GLN cc_start: 0.8242 (tm-30) cc_final: 0.7879 (tm-30) REVERT: A 132 GLU cc_start: 0.7644 (tp30) cc_final: 0.6824 (mm-30) REVERT: A 277 LEU cc_start: 0.8947 (mp) cc_final: 0.8746 (mm) REVERT: A 394 ASN cc_start: 0.8077 (p0) cc_final: 0.7535 (p0) REVERT: A 396 TYR cc_start: 0.6474 (m-80) cc_final: 0.5969 (m-80) REVERT: A 441 LEU cc_start: 0.7914 (mm) cc_final: 0.7702 (mm) REVERT: A 452 LEU cc_start: 0.7920 (mm) cc_final: 0.7264 (mm) REVERT: A 581 THR cc_start: 0.8673 (p) cc_final: 0.8026 (p) REVERT: A 583 GLU cc_start: 0.7578 (pm20) cc_final: 0.6914 (pm20) REVERT: A 737 ASP cc_start: 0.7844 (t0) cc_final: 0.7169 (t70) REVERT: A 740 MET cc_start: 0.7791 (ttm) cc_final: 0.7585 (ttm) REVERT: A 773 GLU cc_start: 0.7673 (tt0) cc_final: 0.7445 (tt0) REVERT: A 790 LYS cc_start: 0.8326 (mtpt) cc_final: 0.8035 (mmmm) REVERT: A 814 LYS cc_start: 0.8449 (mmpt) cc_final: 0.8241 (mmpt) REVERT: A 985 ASP cc_start: 0.7696 (OUTLIER) cc_final: 0.7105 (p0) REVERT: A 986 LYS cc_start: 0.8634 (tptm) cc_final: 0.8388 (tppt) REVERT: A 988 GLU cc_start: 0.7687 (mp0) cc_final: 0.7231 (mp0) REVERT: A 994 ASP cc_start: 0.7786 (t70) cc_final: 0.7513 (t0) REVERT: A 1038 LYS cc_start: 0.8949 (mmmm) cc_final: 0.8714 (mmmt) REVERT: A 1091 ARG cc_start: 0.8028 (mtt-85) cc_final: 0.7680 (mtt-85) REVERT: A 1146 ASP cc_start: 0.7676 (m-30) cc_final: 0.7415 (m-30) REVERT: B 137 ASN cc_start: 0.8954 (t0) cc_final: 0.8546 (t0) REVERT: B 207 HIS cc_start: 0.6767 (m-70) cc_final: 0.6043 (m170) REVERT: B 319 ARG cc_start: 0.8633 (OUTLIER) cc_final: 0.8404 (ttm-80) REVERT: B 405 ASP cc_start: 0.7472 (p0) cc_final: 0.7212 (p0) REVERT: B 421 TYR cc_start: 0.7080 (OUTLIER) cc_final: 0.6590 (p90) REVERT: B 571 ASP cc_start: 0.7804 (t70) cc_final: 0.7512 (t0) REVERT: B 825 LYS cc_start: 0.8736 (mmmm) cc_final: 0.8465 (mttm) REVERT: B 856 ASN cc_start: 0.7417 (m110) cc_final: 0.7165 (m-40) REVERT: B 994 ASP cc_start: 0.7989 (t70) cc_final: 0.7740 (t0) REVERT: B 1050 MET cc_start: 0.8632 (ptm) cc_final: 0.8415 (ptm) REVERT: B 1084 ASP cc_start: 0.7641 (p0) cc_final: 0.7325 (p0) REVERT: B 1107 ARG cc_start: 0.7686 (mtt-85) cc_final: 0.7435 (mtt180) REVERT: B 1118 ASP cc_start: 0.7757 (t70) cc_final: 0.7535 (t0) REVERT: B 1119 ASN cc_start: 0.8024 (m-40) cc_final: 0.7793 (m110) REVERT: C 121 ASN cc_start: 0.7783 (t0) cc_final: 0.7470 (t0) REVERT: C 138 ASP cc_start: 0.7953 (m-30) cc_final: 0.7753 (m-30) REVERT: C 187 LYS cc_start: 0.8870 (mtmm) cc_final: 0.8343 (mttp) REVERT: C 212 LEU cc_start: 0.8748 (mt) cc_final: 0.8530 (mt) REVERT: C 298 GLU cc_start: 0.7742 (tt0) cc_final: 0.7491 (tt0) REVERT: C 316 SER cc_start: 0.8975 (t) cc_final: 0.8568 (p) REVERT: C 319 ARG cc_start: 0.8797 (OUTLIER) cc_final: 0.8126 (ptp-110) REVERT: C 329 PHE cc_start: 0.8766 (m-10) cc_final: 0.8474 (m-80) REVERT: C 574 ASP cc_start: 0.7934 (OUTLIER) cc_final: 0.7668 (p0) REVERT: C 586 ASP cc_start: 0.7975 (m-30) cc_final: 0.7712 (m-30) REVERT: C 704 SER cc_start: 0.8722 (t) cc_final: 0.8493 (m) REVERT: C 790 LYS cc_start: 0.8528 (OUTLIER) cc_final: 0.8305 (ptpp) REVERT: C 796 ASP cc_start: 0.7489 (t0) cc_final: 0.7183 (t0) REVERT: C 823 PHE cc_start: 0.7933 (m-80) cc_final: 0.7577 (m-80) REVERT: C 867 ASP cc_start: 0.8029 (m-30) cc_final: 0.7748 (m-30) REVERT: C 954 GLN cc_start: 0.8087 (mt0) cc_final: 0.7757 (mt0) REVERT: C 1017 GLU cc_start: 0.7855 (tt0) cc_final: 0.7626 (tt0) outliers start: 37 outliers final: 7 residues processed: 702 average time/residue: 1.3789 time to fit residues: 1130.3134 Evaluate side-chains 531 residues out of total 2868 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 13 poor density : 518 time to evaluate : 2.952 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 122 ASN Chi-restraints excluded: chain A residue 985 ASP Chi-restraints excluded: chain B residue 319 ARG Chi-restraints excluded: chain B residue 421 TYR Chi-restraints excluded: chain B residue 646 ARG Chi-restraints excluded: chain B residue 773 GLU Chi-restraints excluded: chain B residue 983 ARG Chi-restraints excluded: chain C residue 237 ARG Chi-restraints excluded: chain C residue 319 ARG Chi-restraints excluded: chain C residue 574 ASP Chi-restraints excluded: chain C residue 577 ARG Chi-restraints excluded: chain C residue 790 LYS Chi-restraints excluded: chain C residue 995 ARG Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 326 random chunks: chunk 275 optimal weight: 0.0670 chunk 247 optimal weight: 0.7980 chunk 137 optimal weight: 1.9990 chunk 84 optimal weight: 0.5980 chunk 166 optimal weight: 0.5980 chunk 132 optimal weight: 0.8980 chunk 255 optimal weight: 0.9990 chunk 98 optimal weight: 0.7980 chunk 155 optimal weight: 0.9990 chunk 190 optimal weight: 1.9990 chunk 296 optimal weight: 3.9990 overall best weight: 0.5718 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 99 ASN A 165 ASN A 271 GLN ** A 317 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 907 ASN A 913 GLN A 955 ASN A 957 GLN A1002 GLN A1119 ASN B 52 GLN B 121 ASN B 245 HIS B 613 GLN B 641 ASN B 644 GLN B 751 ASN B 779 GLN B 913 GLN B 955 ASN B1101 HIS C 14 GLN C 81 ASN C 125 ASN C 245 HIS ** C 388 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 437 ASN C 460 ASN C 613 GLN C 644 GLN C 675 GLN C 960 ASN C1159 HIS Total number of N/Q/H flips: 31 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7968 moved from start: 0.2293 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.071 27612 Z= 0.244 Angle : 0.760 14.980 37550 Z= 0.384 Chirality : 0.048 0.354 4505 Planarity : 0.004 0.063 4728 Dihedral : 10.440 112.390 5518 Min Nonbonded Distance : 2.111 Molprobity Statistics. All-atom Clashscore : 5.82 Ramachandran Plot: Outliers : 0.25 % Allowed : 3.82 % Favored : 95.93 % Rotamer: Outliers : 3.00 % Allowed : 12.66 % Favored : 84.34 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.06 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.48 (0.14), residues: 3245 helix: 0.84 (0.19), residues: 738 sheet: 0.34 (0.20), residues: 632 loop : -1.06 (0.13), residues: 1875 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.026 0.002 TRP A 152 HIS 0.010 0.001 HIS A 245 PHE 0.023 0.002 PHE B1148 TYR 0.032 0.002 TYR B 904 ARG 0.006 0.001 ARG A 246 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6490 Ramachandran restraints generated. 3245 Oldfield, 0 Emsley, 3245 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6490 Ramachandran restraints generated. 3245 Oldfield, 0 Emsley, 3245 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 611 residues out of total 2868 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 86 poor density : 525 time to evaluate : 3.081 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 114 THR cc_start: 0.7924 (p) cc_final: 0.7375 (p) REVERT: A 132 GLU cc_start: 0.7683 (OUTLIER) cc_final: 0.7042 (mm-30) REVERT: A 159 VAL cc_start: 0.8799 (OUTLIER) cc_final: 0.8445 (t) REVERT: A 326 ILE cc_start: 0.8638 (OUTLIER) cc_final: 0.8295 (pp) REVERT: A 441 LEU cc_start: 0.8026 (mm) cc_final: 0.7730 (mm) REVERT: A 452 LEU cc_start: 0.7913 (mm) cc_final: 0.7019 (mm) REVERT: A 547 THR cc_start: 0.8893 (m) cc_final: 0.8685 (p) REVERT: A 578 ASP cc_start: 0.6475 (p0) cc_final: 0.6119 (p0) REVERT: A 790 LYS cc_start: 0.8502 (mtpt) cc_final: 0.8239 (mtmm) REVERT: A 804 GLN cc_start: 0.7881 (mt0) cc_final: 0.7631 (mt0) REVERT: A 985 ASP cc_start: 0.7878 (p0) cc_final: 0.7203 (p0) REVERT: A 988 GLU cc_start: 0.7685 (mp0) cc_final: 0.7273 (mp0) REVERT: A 994 ASP cc_start: 0.7916 (t70) cc_final: 0.7679 (OUTLIER) REVERT: A 995 ARG cc_start: 0.8394 (mtt-85) cc_final: 0.8186 (mtp180) REVERT: A 1126 CYS cc_start: 0.6141 (OUTLIER) cc_final: 0.5908 (m) REVERT: B 52 GLN cc_start: 0.7999 (tp-100) cc_final: 0.7749 (tp-100) REVERT: B 137 ASN cc_start: 0.8699 (t0) cc_final: 0.8256 (t0) REVERT: B 177 MET cc_start: 0.5134 (mpp) cc_final: 0.4510 (ppp) REVERT: B 278 LYS cc_start: 0.8716 (ttmm) cc_final: 0.8296 (ttpp) REVERT: B 319 ARG cc_start: 0.8553 (ttm110) cc_final: 0.8341 (ttp-110) REVERT: B 406 GLU cc_start: 0.7329 (tt0) cc_final: 0.7084 (tt0) REVERT: B 418 ILE cc_start: 0.8723 (mp) cc_final: 0.8329 (mp) REVERT: B 586 ASP cc_start: 0.7914 (m-30) cc_final: 0.7645 (m-30) REVERT: B 675 GLN cc_start: 0.7333 (mm-40) cc_final: 0.7077 (mm-40) REVERT: B 804 GLN cc_start: 0.8478 (mm-40) cc_final: 0.8272 (mm-40) REVERT: B 855 PHE cc_start: 0.6198 (OUTLIER) cc_final: 0.5956 (p90) REVERT: B 856 ASN cc_start: 0.7530 (m110) cc_final: 0.7108 (m-40) REVERT: B 994 ASP cc_start: 0.8051 (t70) cc_final: 0.7792 (t0) REVERT: B 1119 ASN cc_start: 0.8281 (m-40) cc_final: 0.8066 (m110) REVERT: C 121 ASN cc_start: 0.7459 (t0) cc_final: 0.7091 (t0) REVERT: C 138 ASP cc_start: 0.8103 (m-30) cc_final: 0.7845 (m-30) REVERT: C 177 MET cc_start: 0.6604 (ptm) cc_final: 0.6148 (ptm) REVERT: C 187 LYS cc_start: 0.8743 (mtmm) cc_final: 0.8319 (ttpp) REVERT: C 237 ARG cc_start: 0.8546 (OUTLIER) cc_final: 0.7517 (ptm-80) REVERT: C 269 TYR cc_start: 0.8398 (m-80) cc_final: 0.8140 (m-10) REVERT: C 281 GLU cc_start: 0.7977 (pt0) cc_final: 0.7773 (pm20) REVERT: C 316 SER cc_start: 0.8953 (t) cc_final: 0.8654 (p) REVERT: C 324 GLU cc_start: 0.7852 (pm20) cc_final: 0.7507 (pm20) REVERT: C 357 ARG cc_start: 0.7984 (OUTLIER) cc_final: 0.7724 (ttm-80) REVERT: C 477 SER cc_start: 0.8142 (p) cc_final: 0.7937 (p) REVERT: C 574 ASP cc_start: 0.8049 (OUTLIER) cc_final: 0.7834 (p0) REVERT: C 577 ARG cc_start: 0.9062 (OUTLIER) cc_final: 0.7606 (ttm170) REVERT: C 586 ASP cc_start: 0.7904 (m-30) cc_final: 0.7625 (m-30) REVERT: C 634 ARG cc_start: 0.7308 (tpp80) cc_final: 0.7014 (mmt90) REVERT: C 737 ASP cc_start: 0.7555 (t0) cc_final: 0.7314 (t0) REVERT: C 780 GLU cc_start: 0.7743 (mm-30) cc_final: 0.7480 (mm-30) REVERT: C 796 ASP cc_start: 0.7526 (t0) cc_final: 0.7213 (t0) REVERT: C 804 GLN cc_start: 0.8218 (mm-40) cc_final: 0.7941 (mm-40) REVERT: C 814 LYS cc_start: 0.8472 (mmpt) cc_final: 0.8251 (mmtt) REVERT: C 867 ASP cc_start: 0.7929 (m-30) cc_final: 0.7722 (m-30) REVERT: C 954 GLN cc_start: 0.8071 (mt0) cc_final: 0.7637 (mt0) REVERT: C 1148 PHE cc_start: 0.7330 (t80) cc_final: 0.7107 (t80) outliers start: 86 outliers final: 25 residues processed: 569 average time/residue: 1.2785 time to fit residues: 852.9921 Evaluate side-chains 494 residues out of total 2868 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 33 poor density : 461 time to evaluate : 3.107 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 127 VAL Chi-restraints excluded: chain A residue 130 VAL Chi-restraints excluded: chain A residue 132 GLU Chi-restraints excluded: chain A residue 159 VAL Chi-restraints excluded: chain A residue 307 THR Chi-restraints excluded: chain A residue 326 ILE Chi-restraints excluded: chain A residue 362 VAL Chi-restraints excluded: chain A residue 515 PHE Chi-restraints excluded: chain A residue 555 SER Chi-restraints excluded: chain A residue 649 CYS Chi-restraints excluded: chain A residue 1126 CYS Chi-restraints excluded: chain A residue 1141 LEU Chi-restraints excluded: chain B residue 152 TRP Chi-restraints excluded: chain B residue 208 THR Chi-restraints excluded: chain B residue 393 THR Chi-restraints excluded: chain B residue 417 ASN Chi-restraints excluded: chain B residue 516 GLU Chi-restraints excluded: chain B residue 517 LEU Chi-restraints excluded: chain B residue 591 SER Chi-restraints excluded: chain B residue 855 PHE Chi-restraints excluded: chain B residue 859 THR Chi-restraints excluded: chain B residue 1005 GLN Chi-restraints excluded: chain C residue 99 ASN Chi-restraints excluded: chain C residue 237 ARG Chi-restraints excluded: chain C residue 357 ARG Chi-restraints excluded: chain C residue 401 VAL Chi-restraints excluded: chain C residue 469 SER Chi-restraints excluded: chain C residue 530 SER Chi-restraints excluded: chain C residue 533 LEU Chi-restraints excluded: chain C residue 574 ASP Chi-restraints excluded: chain C residue 577 ARG Chi-restraints excluded: chain C residue 581 THR Chi-restraints excluded: chain C residue 635 VAL Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 326 random chunks: chunk 164 optimal weight: 0.9990 chunk 91 optimal weight: 0.0980 chunk 246 optimal weight: 0.9990 chunk 201 optimal weight: 1.9990 chunk 81 optimal weight: 2.9990 chunk 296 optimal weight: 1.9990 chunk 320 optimal weight: 0.8980 chunk 264 optimal weight: 2.9990 chunk 294 optimal weight: 9.9990 chunk 101 optimal weight: 0.8980 chunk 237 optimal weight: 2.9990 overall best weight: 0.7784 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 81 ASN A 137 ASN ** A 317 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 394 ASN ** A 644 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 955 ASN A 957 GLN ** B 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 755 GLN B1002 GLN C 134 GLN ** C 207 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 245 HIS C 317 ASN C 388 ASN C 437 ASN C 644 GLN C 675 GLN C 856 ASN C1002 GLN C1005 GLN Total number of N/Q/H flips: 17 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7989 moved from start: 0.2755 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.065 27612 Z= 0.250 Angle : 0.686 11.475 37550 Z= 0.343 Chirality : 0.046 0.323 4505 Planarity : 0.004 0.063 4728 Dihedral : 9.487 109.304 5485 Min Nonbonded Distance : 2.184 Molprobity Statistics. All-atom Clashscore : 6.58 Ramachandran Plot: Outliers : 0.22 % Allowed : 4.81 % Favored : 94.98 % Rotamer: Outliers : 3.80 % Allowed : 14.16 % Favored : 82.04 % 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: -0.31 (0.14), residues: 3245 helix: 1.39 (0.19), residues: 755 sheet: 0.05 (0.18), residues: 701 loop : -1.03 (0.14), residues: 1789 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.035 0.002 TRP A 152 HIS 0.011 0.001 HIS A 207 PHE 0.021 0.002 PHE C1148 TYR 0.024 0.002 TYR C 473 ARG 0.009 0.001 ARG B 646 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6490 Ramachandran restraints generated. 3245 Oldfield, 0 Emsley, 3245 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6490 Ramachandran restraints generated. 3245 Oldfield, 0 Emsley, 3245 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 585 residues out of total 2868 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 109 poor density : 476 time to evaluate : 3.320 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 114 THR cc_start: 0.7906 (p) cc_final: 0.7483 (p) REVERT: A 132 GLU cc_start: 0.7574 (OUTLIER) cc_final: 0.6944 (mm-30) REVERT: A 319 ARG cc_start: 0.8128 (ttm110) cc_final: 0.7862 (ttm110) REVERT: A 380 TYR cc_start: 0.6576 (m-80) cc_final: 0.6002 (m-80) REVERT: A 441 LEU cc_start: 0.7889 (OUTLIER) cc_final: 0.7608 (mm) REVERT: A 448 ASN cc_start: 0.5946 (t0) cc_final: 0.5736 (m-40) REVERT: A 452 LEU cc_start: 0.7894 (OUTLIER) cc_final: 0.7590 (mm) REVERT: A 547 THR cc_start: 0.8822 (m) cc_final: 0.8572 (p) REVERT: A 560 LEU cc_start: 0.9055 (OUTLIER) cc_final: 0.8794 (mp) REVERT: A 790 LYS cc_start: 0.8467 (mtpt) cc_final: 0.8234 (mtmm) REVERT: A 988 GLU cc_start: 0.7629 (mp0) cc_final: 0.7173 (mp0) REVERT: A 994 ASP cc_start: 0.7882 (t70) cc_final: 0.7646 (t0) REVERT: B 137 ASN cc_start: 0.8724 (t0) cc_final: 0.8286 (t0) REVERT: B 177 MET cc_start: 0.4861 (mpp) cc_final: 0.4629 (pp-130) REVERT: B 191 GLU cc_start: 0.7511 (mt-10) cc_final: 0.7231 (mt-10) REVERT: B 278 LYS cc_start: 0.8685 (ttmm) cc_final: 0.8367 (ttpt) REVERT: B 319 ARG cc_start: 0.8545 (ttm110) cc_final: 0.8293 (ttm-80) REVERT: B 586 ASP cc_start: 0.7900 (m-30) cc_final: 0.7659 (m-30) REVERT: B 702 GLU cc_start: 0.7659 (OUTLIER) cc_final: 0.7111 (tm-30) REVERT: B 804 GLN cc_start: 0.8492 (mm-40) cc_final: 0.8191 (mm-40) REVERT: B 859 THR cc_start: 0.8955 (OUTLIER) cc_final: 0.8742 (p) REVERT: B 994 ASP cc_start: 0.8024 (t70) cc_final: 0.7738 (t0) REVERT: C 121 ASN cc_start: 0.7342 (t0) cc_final: 0.6990 (t0) REVERT: C 138 ASP cc_start: 0.8053 (m-30) cc_final: 0.7799 (m-30) REVERT: C 153 MET cc_start: 0.5263 (OUTLIER) cc_final: 0.5044 (mpt) REVERT: C 187 LYS cc_start: 0.8803 (mtmm) cc_final: 0.8332 (ttpp) REVERT: C 237 ARG cc_start: 0.8575 (OUTLIER) cc_final: 0.7589 (ptm-80) REVERT: C 316 SER cc_start: 0.8961 (t) cc_final: 0.8662 (p) REVERT: C 324 GLU cc_start: 0.7858 (pm20) cc_final: 0.7655 (pm20) REVERT: C 357 ARG cc_start: 0.8182 (OUTLIER) cc_final: 0.7737 (ttm-80) REVERT: C 586 ASP cc_start: 0.7869 (m-30) cc_final: 0.7641 (m-30) REVERT: C 634 ARG cc_start: 0.7351 (tpp80) cc_final: 0.7006 (mmt90) REVERT: C 780 GLU cc_start: 0.7731 (mm-30) cc_final: 0.7507 (mm-30) REVERT: C 796 ASP cc_start: 0.7594 (t0) cc_final: 0.7261 (t0) outliers start: 109 outliers final: 31 residues processed: 540 average time/residue: 1.2526 time to fit residues: 801.5765 Evaluate side-chains 481 residues out of total 2868 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 40 poor density : 441 time to evaluate : 3.249 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 127 VAL Chi-restraints excluded: chain A residue 130 VAL Chi-restraints excluded: chain A residue 132 GLU Chi-restraints excluded: chain A residue 301 CYS Chi-restraints excluded: chain A residue 362 VAL Chi-restraints excluded: chain A residue 386 LYS Chi-restraints excluded: chain A residue 441 LEU Chi-restraints excluded: chain A residue 452 LEU Chi-restraints excluded: chain A residue 515 PHE Chi-restraints excluded: chain A residue 555 SER Chi-restraints excluded: chain A residue 560 LEU Chi-restraints excluded: chain A residue 572 THR Chi-restraints excluded: chain A residue 649 CYS Chi-restraints excluded: chain A residue 878 LEU Chi-restraints excluded: chain A residue 1050 MET Chi-restraints excluded: chain A residue 1141 LEU Chi-restraints excluded: chain B residue 152 TRP Chi-restraints excluded: chain B residue 314 GLN Chi-restraints excluded: chain B residue 318 PHE Chi-restraints excluded: chain B residue 393 THR Chi-restraints excluded: chain B residue 417 ASN Chi-restraints excluded: chain B residue 516 GLU Chi-restraints excluded: chain B residue 560 LEU Chi-restraints excluded: chain B residue 571 ASP Chi-restraints excluded: chain B residue 636 TYR Chi-restraints excluded: chain B residue 702 GLU Chi-restraints excluded: chain B residue 827 THR Chi-restraints excluded: chain B residue 859 THR Chi-restraints excluded: chain C residue 99 ASN Chi-restraints excluded: chain C residue 127 VAL Chi-restraints excluded: chain C residue 153 MET Chi-restraints excluded: chain C residue 159 VAL Chi-restraints excluded: chain C residue 237 ARG Chi-restraints excluded: chain C residue 246 ARG Chi-restraints excluded: chain C residue 357 ARG Chi-restraints excluded: chain C residue 401 VAL Chi-restraints excluded: chain C residue 581 THR Chi-restraints excluded: chain C residue 635 VAL Chi-restraints excluded: chain C residue 641 ASN Chi-restraints excluded: chain C residue 935 GLN Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 326 random chunks: chunk 293 optimal weight: 1.9990 chunk 222 optimal weight: 0.5980 chunk 153 optimal weight: 0.8980 chunk 32 optimal weight: 4.9990 chunk 141 optimal weight: 0.1980 chunk 199 optimal weight: 0.0980 chunk 297 optimal weight: 0.6980 chunk 315 optimal weight: 0.9980 chunk 155 optimal weight: 3.9990 chunk 282 optimal weight: 0.7980 chunk 84 optimal weight: 0.9990 overall best weight: 0.4780 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 137 ASN A 196 ASN ** A 317 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 394 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 804 GLN A 957 GLN B 487 ASN B 856 ASN B 914 ASN B1002 GLN B1119 ASN ** C 188 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 207 HIS C 317 ASN C 437 ASN C 644 GLN C 675 GLN C 856 ASN C1005 GLN Total number of N/Q/H flips: 16 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7969 moved from start: 0.3068 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.057 27612 Z= 0.202 Angle : 0.657 12.319 37550 Z= 0.323 Chirality : 0.045 0.311 4505 Planarity : 0.004 0.058 4728 Dihedral : 8.741 105.890 5479 Min Nonbonded Distance : 2.179 Molprobity Statistics. All-atom Clashscore : 6.78 Ramachandran Plot: Outliers : 0.18 % Allowed : 4.28 % Favored : 95.53 % Rotamer: Outliers : 3.31 % Allowed : 15.97 % Favored : 80.72 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.03 % 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: -0.16 (0.14), residues: 3245 helix: 1.75 (0.20), residues: 749 sheet: 0.00 (0.18), residues: 678 loop : -0.96 (0.14), residues: 1818 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.022 0.002 TRP A 436 HIS 0.013 0.001 HIS A 207 PHE 0.016 0.001 PHE A 392 TYR 0.023 0.001 TYR B 453 ARG 0.008 0.001 ARG B 646 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6490 Ramachandran restraints generated. 3245 Oldfield, 0 Emsley, 3245 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6490 Ramachandran restraints generated. 3245 Oldfield, 0 Emsley, 3245 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 580 residues out of total 2868 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 95 poor density : 485 time to evaluate : 3.122 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 114 THR cc_start: 0.7843 (p) cc_final: 0.7476 (p) REVERT: A 132 GLU cc_start: 0.7524 (OUTLIER) cc_final: 0.7025 (mm-30) REVERT: A 190 ARG cc_start: 0.7493 (OUTLIER) cc_final: 0.7150 (mtt180) REVERT: A 319 ARG cc_start: 0.8136 (ttm110) cc_final: 0.7913 (ttm110) REVERT: A 394 ASN cc_start: 0.8047 (p0) cc_final: 0.7770 (p0) REVERT: A 395 VAL cc_start: 0.8179 (t) cc_final: 0.7727 (t) REVERT: A 420 ASP cc_start: 0.6479 (OUTLIER) cc_final: 0.5641 (m-30) REVERT: A 441 LEU cc_start: 0.7877 (OUTLIER) cc_final: 0.7586 (mm) REVERT: A 452 LEU cc_start: 0.7983 (OUTLIER) cc_final: 0.7763 (mm) REVERT: A 547 THR cc_start: 0.8780 (m) cc_final: 0.8529 (p) REVERT: A 568 ASP cc_start: 0.8209 (t70) cc_final: 0.7936 (t0) REVERT: A 574 ASP cc_start: 0.7764 (p0) cc_final: 0.7489 (p0) REVERT: A 790 LYS cc_start: 0.8481 (mtpt) cc_final: 0.8213 (mtmm) REVERT: A 808 ASP cc_start: 0.8051 (t0) cc_final: 0.7737 (t0) REVERT: A 988 GLU cc_start: 0.7603 (mp0) cc_final: 0.7108 (mp0) REVERT: A 994 ASP cc_start: 0.7879 (t70) cc_final: 0.7580 (t0) REVERT: B 137 ASN cc_start: 0.8615 (t0) cc_final: 0.8181 (t0) REVERT: B 190 ARG cc_start: 0.7137 (mtt90) cc_final: 0.6745 (tpt170) REVERT: B 319 ARG cc_start: 0.8519 (ttm110) cc_final: 0.8285 (ttm-80) REVERT: B 324 GLU cc_start: 0.7897 (OUTLIER) cc_final: 0.7554 (pm20) REVERT: B 586 ASP cc_start: 0.7873 (m-30) cc_final: 0.7637 (m-30) REVERT: B 675 GLN cc_start: 0.7294 (mm-40) cc_final: 0.7028 (mm-40) REVERT: B 804 GLN cc_start: 0.8512 (mm-40) cc_final: 0.8178 (mm-40) REVERT: B 912 THR cc_start: 0.8575 (OUTLIER) cc_final: 0.8262 (p) REVERT: B 994 ASP cc_start: 0.7876 (t70) cc_final: 0.7667 (t0) REVERT: B 1002 GLN cc_start: 0.7698 (OUTLIER) cc_final: 0.7362 (tt0) REVERT: C 121 ASN cc_start: 0.7280 (t0) cc_final: 0.6943 (t0) REVERT: C 138 ASP cc_start: 0.8004 (m-30) cc_final: 0.7739 (m-30) REVERT: C 187 LYS cc_start: 0.8773 (mtmm) cc_final: 0.8307 (ttpp) REVERT: C 316 SER cc_start: 0.8940 (t) cc_final: 0.8656 (p) REVERT: C 324 GLU cc_start: 0.7878 (pm20) cc_final: 0.7640 (pm20) REVERT: C 357 ARG cc_start: 0.8213 (OUTLIER) cc_final: 0.7792 (ttm-80) REVERT: C 465 GLU cc_start: 0.7694 (tm-30) cc_final: 0.7463 (tm-30) REVERT: C 586 ASP cc_start: 0.7859 (m-30) cc_final: 0.7628 (m-30) REVERT: C 634 ARG cc_start: 0.7425 (tpp80) cc_final: 0.7079 (mmt90) REVERT: C 796 ASP cc_start: 0.7576 (t0) cc_final: 0.7244 (t0) REVERT: C 950 ASP cc_start: 0.8065 (t0) cc_final: 0.7616 (t0) outliers start: 95 outliers final: 39 residues processed: 535 average time/residue: 1.1970 time to fit residues: 759.1905 Evaluate side-chains 493 residues out of total 2868 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 48 poor density : 445 time to evaluate : 3.068 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 127 VAL Chi-restraints excluded: chain A residue 132 GLU Chi-restraints excluded: chain A residue 177 MET Chi-restraints excluded: chain A residue 190 ARG Chi-restraints excluded: chain A residue 301 CYS Chi-restraints excluded: chain A residue 335 LEU Chi-restraints excluded: chain A residue 362 VAL Chi-restraints excluded: chain A residue 386 LYS Chi-restraints excluded: chain A residue 391 CYS Chi-restraints excluded: chain A residue 420 ASP Chi-restraints excluded: chain A residue 441 LEU Chi-restraints excluded: chain A residue 452 LEU Chi-restraints excluded: chain A residue 509 ARG Chi-restraints excluded: chain A residue 515 PHE Chi-restraints excluded: chain A residue 524 VAL Chi-restraints excluded: chain A residue 551 VAL Chi-restraints excluded: chain A residue 572 THR Chi-restraints excluded: chain A residue 859 THR Chi-restraints excluded: chain A residue 975 SER Chi-restraints excluded: chain A residue 1050 MET Chi-restraints excluded: chain A residue 1141 LEU Chi-restraints excluded: chain B residue 47 VAL Chi-restraints excluded: chain B residue 53 ASP Chi-restraints excluded: chain B residue 87 ASN Chi-restraints excluded: chain B residue 118 LEU Chi-restraints excluded: chain B residue 127 VAL Chi-restraints excluded: chain B residue 314 GLN Chi-restraints excluded: chain B residue 318 PHE Chi-restraints excluded: chain B residue 324 GLU Chi-restraints excluded: chain B residue 393 THR Chi-restraints excluded: chain B residue 417 ASN Chi-restraints excluded: chain B residue 461 LEU Chi-restraints excluded: chain B residue 516 GLU Chi-restraints excluded: chain B residue 517 LEU Chi-restraints excluded: chain B residue 571 ASP Chi-restraints excluded: chain B residue 636 TYR Chi-restraints excluded: chain B residue 912 THR Chi-restraints excluded: chain B residue 1002 GLN Chi-restraints excluded: chain C residue 90 VAL Chi-restraints excluded: chain C residue 159 VAL Chi-restraints excluded: chain C residue 220 PHE Chi-restraints excluded: chain C residue 246 ARG Chi-restraints excluded: chain C residue 357 ARG Chi-restraints excluded: chain C residue 401 VAL Chi-restraints excluded: chain C residue 461 LEU Chi-restraints excluded: chain C residue 581 THR Chi-restraints excluded: chain C residue 635 VAL Chi-restraints excluded: chain C residue 935 GLN Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 326 random chunks: chunk 262 optimal weight: 0.8980 chunk 178 optimal weight: 3.9990 chunk 4 optimal weight: 2.9990 chunk 234 optimal weight: 0.7980 chunk 130 optimal weight: 3.9990 chunk 268 optimal weight: 0.5980 chunk 217 optimal weight: 0.7980 chunk 0 optimal weight: 9.9990 chunk 160 optimal weight: 2.9990 chunk 282 optimal weight: 0.5980 chunk 79 optimal weight: 1.9990 overall best weight: 0.7380 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 30 ASN ** A 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 137 ASN A 196 ASN ** A 317 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 394 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 804 GLN A 957 GLN A1010 GLN A1083 HIS ** A1159 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 196 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 913 GLN C 317 ASN C 437 ASN C 460 ASN C 519 HIS C 644 GLN C 675 GLN ** C 856 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 969 ASN Total number of N/Q/H flips: 15 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7985 moved from start: 0.3205 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.065 27612 Z= 0.244 Angle : 0.668 12.459 37550 Z= 0.329 Chirality : 0.045 0.309 4505 Planarity : 0.004 0.055 4728 Dihedral : 8.263 103.184 5475 Min Nonbonded Distance : 2.161 Molprobity Statistics. All-atom Clashscore : 7.21 Ramachandran Plot: Outliers : 0.12 % Allowed : 4.90 % Favored : 94.98 % Rotamer: Outliers : 3.56 % Allowed : 17.05 % Favored : 79.39 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.03 % 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: -0.16 (0.14), residues: 3245 helix: 1.80 (0.20), residues: 749 sheet: -0.11 (0.19), residues: 677 loop : -0.93 (0.14), residues: 1819 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.028 0.002 TRP A 152 HIS 0.013 0.001 HIS A 207 PHE 0.023 0.001 PHE C 456 TYR 0.025 0.001 TYR B 453 ARG 0.007 0.001 ARG B 646 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6490 Ramachandran restraints generated. 3245 Oldfield, 0 Emsley, 3245 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6490 Ramachandran restraints generated. 3245 Oldfield, 0 Emsley, 3245 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 582 residues out of total 2868 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 102 poor density : 480 time to evaluate : 2.999 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 114 THR cc_start: 0.7837 (p) cc_final: 0.7352 (p) REVERT: A 116 SER cc_start: 0.8743 (m) cc_final: 0.8504 (t) REVERT: A 132 GLU cc_start: 0.7556 (OUTLIER) cc_final: 0.6757 (mm-30) REVERT: A 190 ARG cc_start: 0.7505 (OUTLIER) cc_final: 0.7185 (mtt180) REVERT: A 319 ARG cc_start: 0.8162 (ttm110) cc_final: 0.7899 (ttm110) REVERT: A 394 ASN cc_start: 0.8067 (p0) cc_final: 0.7651 (p0) REVERT: A 395 VAL cc_start: 0.8183 (t) cc_final: 0.7699 (t) REVERT: A 420 ASP cc_start: 0.6494 (OUTLIER) cc_final: 0.5718 (m-30) REVERT: A 441 LEU cc_start: 0.7905 (OUTLIER) cc_final: 0.7675 (mm) REVERT: A 448 ASN cc_start: 0.4978 (m-40) cc_final: 0.3473 (m-40) REVERT: A 452 LEU cc_start: 0.8040 (OUTLIER) cc_final: 0.7608 (mm) REVERT: A 547 THR cc_start: 0.8796 (m) cc_final: 0.8544 (p) REVERT: A 568 ASP cc_start: 0.8193 (t70) cc_final: 0.7942 (t0) REVERT: A 574 ASP cc_start: 0.7724 (p0) cc_final: 0.7438 (p0) REVERT: A 586 ASP cc_start: 0.7917 (m-30) cc_final: 0.7619 (m-30) REVERT: A 790 LYS cc_start: 0.8486 (mtpt) cc_final: 0.8210 (mtmm) REVERT: A 808 ASP cc_start: 0.8039 (t0) cc_final: 0.7647 (t70) REVERT: A 988 GLU cc_start: 0.7585 (mp0) cc_final: 0.7068 (mp0) REVERT: A 994 ASP cc_start: 0.7887 (t70) cc_final: 0.7583 (t0) REVERT: A 1002 GLN cc_start: 0.8084 (OUTLIER) cc_final: 0.7754 (tp-100) REVERT: B 41 LYS cc_start: 0.8472 (OUTLIER) cc_final: 0.8179 (mtmt) REVERT: B 137 ASN cc_start: 0.8610 (t0) cc_final: 0.8397 (t0) REVERT: B 190 ARG cc_start: 0.7276 (mtt90) cc_final: 0.6873 (tpt170) REVERT: B 207 HIS cc_start: 0.6913 (m-70) cc_final: 0.6661 (m170) REVERT: B 278 LYS cc_start: 0.8696 (ttmm) cc_final: 0.8443 (ttpt) REVERT: B 319 ARG cc_start: 0.8514 (ttm110) cc_final: 0.8286 (ttm-80) REVERT: B 324 GLU cc_start: 0.7939 (OUTLIER) cc_final: 0.7575 (pm20) REVERT: B 408 ARG cc_start: 0.7709 (OUTLIER) cc_final: 0.7460 (ptm-80) REVERT: B 855 PHE cc_start: 0.6187 (OUTLIER) cc_final: 0.5933 (p90) REVERT: B 912 THR cc_start: 0.8629 (OUTLIER) cc_final: 0.8312 (p) REVERT: B 994 ASP cc_start: 0.7891 (t70) cc_final: 0.7677 (t0) REVERT: C 121 ASN cc_start: 0.7241 (t0) cc_final: 0.6886 (t0) REVERT: C 138 ASP cc_start: 0.7996 (m-30) cc_final: 0.7744 (m-30) REVERT: C 187 LYS cc_start: 0.8778 (mtmm) cc_final: 0.8501 (ttpt) REVERT: C 237 ARG cc_start: 0.8557 (OUTLIER) cc_final: 0.7760 (ptm-80) REVERT: C 382 VAL cc_start: 0.9222 (OUTLIER) cc_final: 0.8992 (t) REVERT: C 460 ASN cc_start: 0.7960 (OUTLIER) cc_final: 0.7735 (m-40) REVERT: C 465 GLU cc_start: 0.7715 (tm-30) cc_final: 0.7395 (tm-30) REVERT: C 586 ASP cc_start: 0.7858 (m-30) cc_final: 0.7627 (m-30) REVERT: C 634 ARG cc_start: 0.7462 (tpp80) cc_final: 0.7075 (mmt90) REVERT: C 796 ASP cc_start: 0.7557 (t0) cc_final: 0.7251 (t0) REVERT: C 935 GLN cc_start: 0.7985 (OUTLIER) cc_final: 0.7746 (mt0) REVERT: C 950 ASP cc_start: 0.8012 (t0) cc_final: 0.7499 (t0) REVERT: C 1148 PHE cc_start: 0.6832 (OUTLIER) cc_final: 0.5655 (t80) outliers start: 102 outliers final: 43 residues processed: 529 average time/residue: 1.2654 time to fit residues: 793.0430 Evaluate side-chains 505 residues out of total 2868 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 59 poor density : 446 time to evaluate : 3.250 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 127 VAL Chi-restraints excluded: chain A residue 132 GLU Chi-restraints excluded: chain A residue 140 PHE Chi-restraints excluded: chain A residue 177 MET Chi-restraints excluded: chain A residue 190 ARG Chi-restraints excluded: chain A residue 301 CYS Chi-restraints excluded: chain A residue 362 VAL Chi-restraints excluded: chain A residue 420 ASP Chi-restraints excluded: chain A residue 441 LEU Chi-restraints excluded: chain A residue 452 LEU Chi-restraints excluded: chain A residue 515 PHE Chi-restraints excluded: chain A residue 524 VAL Chi-restraints excluded: chain A residue 551 VAL Chi-restraints excluded: chain A residue 572 THR Chi-restraints excluded: chain A residue 596 SER Chi-restraints excluded: chain A residue 649 CYS Chi-restraints excluded: chain A residue 859 THR Chi-restraints excluded: chain A residue 878 LEU Chi-restraints excluded: chain A residue 975 SER Chi-restraints excluded: chain A residue 1002 GLN Chi-restraints excluded: chain A residue 1050 MET Chi-restraints excluded: chain A residue 1141 LEU Chi-restraints excluded: chain B residue 41 LYS Chi-restraints excluded: chain B residue 47 VAL Chi-restraints excluded: chain B residue 53 ASP Chi-restraints excluded: chain B residue 87 ASN Chi-restraints excluded: chain B residue 127 VAL Chi-restraints excluded: chain B residue 318 PHE Chi-restraints excluded: chain B residue 324 GLU Chi-restraints excluded: chain B residue 393 THR Chi-restraints excluded: chain B residue 408 ARG Chi-restraints excluded: chain B residue 417 ASN Chi-restraints excluded: chain B residue 461 LEU Chi-restraints excluded: chain B residue 517 LEU Chi-restraints excluded: chain B residue 532 ASN Chi-restraints excluded: chain B residue 560 LEU Chi-restraints excluded: chain B residue 571 ASP Chi-restraints excluded: chain B residue 582 LEU Chi-restraints excluded: chain B residue 636 TYR Chi-restraints excluded: chain B residue 827 THR Chi-restraints excluded: chain B residue 855 PHE Chi-restraints excluded: chain B residue 907 ASN Chi-restraints excluded: chain B residue 912 THR Chi-restraints excluded: chain B residue 1092 GLU Chi-restraints excluded: chain C residue 90 VAL Chi-restraints excluded: chain C residue 153 MET Chi-restraints excluded: chain C residue 159 VAL Chi-restraints excluded: chain C residue 237 ARG Chi-restraints excluded: chain C residue 246 ARG Chi-restraints excluded: chain C residue 357 ARG Chi-restraints excluded: chain C residue 382 VAL Chi-restraints excluded: chain C residue 393 THR Chi-restraints excluded: chain C residue 401 VAL Chi-restraints excluded: chain C residue 460 ASN Chi-restraints excluded: chain C residue 461 LEU Chi-restraints excluded: chain C residue 581 THR Chi-restraints excluded: chain C residue 635 VAL Chi-restraints excluded: chain C residue 935 GLN Chi-restraints excluded: chain C residue 1148 PHE Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 326 random chunks: chunk 106 optimal weight: 3.9990 chunk 283 optimal weight: 0.2980 chunk 62 optimal weight: 0.9990 chunk 185 optimal weight: 2.9990 chunk 77 optimal weight: 7.9990 chunk 315 optimal weight: 0.6980 chunk 261 optimal weight: 4.9990 chunk 146 optimal weight: 0.8980 chunk 26 optimal weight: 1.9990 chunk 104 optimal weight: 0.6980 chunk 165 optimal weight: 0.9990 overall best weight: 0.7182 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 30 ASN ** A 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 137 ASN A 196 ASN A 957 GLN ** A1159 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 173 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 913 GLN B1002 GLN C 207 HIS C 317 ASN C 437 ASN C 644 GLN C 675 GLN C 856 ASN C1005 GLN Total number of N/Q/H flips: 13 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7987 moved from start: 0.3368 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.063 27612 Z= 0.241 Angle : 0.668 13.001 37550 Z= 0.329 Chirality : 0.045 0.306 4505 Planarity : 0.004 0.052 4728 Dihedral : 7.913 100.375 5475 Min Nonbonded Distance : 2.172 Molprobity Statistics. All-atom Clashscore : 7.12 Ramachandran Plot: Outliers : 0.09 % Allowed : 4.71 % Favored : 95.19 % Rotamer: Outliers : 3.80 % Allowed : 17.92 % Favored : 78.28 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.03 % 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: -0.14 (0.14), residues: 3245 helix: 1.85 (0.20), residues: 750 sheet: -0.03 (0.18), residues: 691 loop : -0.98 (0.14), residues: 1804 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.026 0.001 TRP A 436 HIS 0.013 0.001 HIS A 207 PHE 0.023 0.001 PHE A 168 TYR 0.031 0.001 TYR A 451 ARG 0.007 0.001 ARG C 646 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6490 Ramachandran restraints generated. 3245 Oldfield, 0 Emsley, 3245 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6490 Ramachandran restraints generated. 3245 Oldfield, 0 Emsley, 3245 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 572 residues out of total 2868 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 109 poor density : 463 time to evaluate : 3.204 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 34 ARG cc_start: 0.7767 (mtp85) cc_final: 0.7380 (mmt-90) REVERT: A 114 THR cc_start: 0.7868 (p) cc_final: 0.7440 (p) REVERT: A 132 GLU cc_start: 0.7443 (OUTLIER) cc_final: 0.6758 (mm-30) REVERT: A 190 ARG cc_start: 0.7532 (OUTLIER) cc_final: 0.7193 (mtt180) REVERT: A 319 ARG cc_start: 0.8158 (ttm110) cc_final: 0.7904 (ttm110) REVERT: A 394 ASN cc_start: 0.8120 (p0) cc_final: 0.7790 (p0) REVERT: A 395 VAL cc_start: 0.8234 (t) cc_final: 0.7728 (t) REVERT: A 420 ASP cc_start: 0.6475 (OUTLIER) cc_final: 0.5130 (t0) REVERT: A 441 LEU cc_start: 0.7982 (OUTLIER) cc_final: 0.7683 (mm) REVERT: A 448 ASN cc_start: 0.4991 (m-40) cc_final: 0.4140 (m-40) REVERT: A 547 THR cc_start: 0.8789 (m) cc_final: 0.8530 (p) REVERT: A 586 ASP cc_start: 0.7917 (m-30) cc_final: 0.7582 (m-30) REVERT: A 790 LYS cc_start: 0.8485 (mtpt) cc_final: 0.8212 (mtmm) REVERT: A 808 ASP cc_start: 0.8042 (t0) cc_final: 0.7569 (t0) REVERT: A 988 GLU cc_start: 0.7582 (mp0) cc_final: 0.7074 (mp0) REVERT: A 994 ASP cc_start: 0.7876 (t70) cc_final: 0.7560 (t0) REVERT: A 1002 GLN cc_start: 0.8080 (OUTLIER) cc_final: 0.7756 (tp-100) REVERT: A 1146 ASP cc_start: 0.7770 (m-30) cc_final: 0.7327 (m-30) REVERT: B 41 LYS cc_start: 0.8480 (OUTLIER) cc_final: 0.8186 (mtmt) REVERT: B 137 ASN cc_start: 0.8810 (t0) cc_final: 0.8376 (t0) REVERT: B 190 ARG cc_start: 0.7348 (mtt90) cc_final: 0.6539 (tpt170) REVERT: B 278 LYS cc_start: 0.8701 (ttmm) cc_final: 0.8448 (ttpt) REVERT: B 319 ARG cc_start: 0.8507 (ttm110) cc_final: 0.8288 (ttm-80) REVERT: B 324 GLU cc_start: 0.7952 (OUTLIER) cc_final: 0.7581 (pm20) REVERT: B 408 ARG cc_start: 0.7715 (OUTLIER) cc_final: 0.7466 (ptm-80) REVERT: B 567 ARG cc_start: 0.8260 (mtt90) cc_final: 0.8035 (mtt90) REVERT: B 675 GLN cc_start: 0.7265 (mm-40) cc_final: 0.7063 (mt0) REVERT: B 804 GLN cc_start: 0.8499 (mm-40) cc_final: 0.8241 (mm-40) REVERT: B 855 PHE cc_start: 0.6241 (OUTLIER) cc_final: 0.5993 (p90) REVERT: B 912 THR cc_start: 0.8625 (OUTLIER) cc_final: 0.8304 (p) REVERT: B 994 ASP cc_start: 0.7898 (t70) cc_final: 0.7691 (t0) REVERT: C 121 ASN cc_start: 0.7258 (t0) cc_final: 0.6910 (t0) REVERT: C 138 ASP cc_start: 0.8011 (m-30) cc_final: 0.7748 (m-30) REVERT: C 187 LYS cc_start: 0.8771 (mtmm) cc_final: 0.8496 (ttpt) REVERT: C 237 ARG cc_start: 0.8546 (OUTLIER) cc_final: 0.7786 (ptm-80) REVERT: C 269 TYR cc_start: 0.8157 (m-10) cc_final: 0.7957 (m-80) REVERT: C 382 VAL cc_start: 0.9225 (OUTLIER) cc_final: 0.8983 (t) REVERT: C 465 GLU cc_start: 0.7707 (tm-30) cc_final: 0.7444 (tm-30) REVERT: C 574 ASP cc_start: 0.7630 (p0) cc_final: 0.7329 (t0) REVERT: C 634 ARG cc_start: 0.7473 (tpp80) cc_final: 0.7092 (mmt90) REVERT: C 796 ASP cc_start: 0.7553 (t0) cc_final: 0.7256 (t0) REVERT: C 804 GLN cc_start: 0.8113 (mm-40) cc_final: 0.7884 (mm-40) REVERT: C 935 GLN cc_start: 0.8052 (OUTLIER) cc_final: 0.7734 (mt0) REVERT: C 950 ASP cc_start: 0.7981 (t0) cc_final: 0.7433 (t0) REVERT: C 1148 PHE cc_start: 0.6792 (OUTLIER) cc_final: 0.6025 (t80) outliers start: 109 outliers final: 46 residues processed: 516 average time/residue: 1.2466 time to fit residues: 766.6587 Evaluate side-chains 509 residues out of total 2868 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 60 poor density : 449 time to evaluate : 2.929 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 53 ASP Chi-restraints excluded: chain A residue 127 VAL Chi-restraints excluded: chain A residue 132 GLU Chi-restraints excluded: chain A residue 140 PHE Chi-restraints excluded: chain A residue 177 MET Chi-restraints excluded: chain A residue 190 ARG Chi-restraints excluded: chain A residue 301 CYS Chi-restraints excluded: chain A residue 362 VAL Chi-restraints excluded: chain A residue 420 ASP Chi-restraints excluded: chain A residue 441 LEU Chi-restraints excluded: chain A residue 515 PHE Chi-restraints excluded: chain A residue 524 VAL Chi-restraints excluded: chain A residue 525 CYS Chi-restraints excluded: chain A residue 551 VAL Chi-restraints excluded: chain A residue 560 LEU Chi-restraints excluded: chain A residue 572 THR Chi-restraints excluded: chain A residue 859 THR Chi-restraints excluded: chain A residue 878 LEU Chi-restraints excluded: chain A residue 975 SER Chi-restraints excluded: chain A residue 1002 GLN Chi-restraints excluded: chain A residue 1050 MET Chi-restraints excluded: chain A residue 1141 LEU Chi-restraints excluded: chain B residue 41 LYS Chi-restraints excluded: chain B residue 47 VAL Chi-restraints excluded: chain B residue 53 ASP Chi-restraints excluded: chain B residue 87 ASN Chi-restraints excluded: chain B residue 90 VAL Chi-restraints excluded: chain B residue 127 VAL Chi-restraints excluded: chain B residue 318 PHE Chi-restraints excluded: chain B residue 324 GLU Chi-restraints excluded: chain B residue 393 THR Chi-restraints excluded: chain B residue 408 ARG Chi-restraints excluded: chain B residue 417 ASN Chi-restraints excluded: chain B residue 442 ASP Chi-restraints excluded: chain B residue 461 LEU Chi-restraints excluded: chain B residue 517 LEU Chi-restraints excluded: chain B residue 525 CYS Chi-restraints excluded: chain B residue 532 ASN Chi-restraints excluded: chain B residue 560 LEU Chi-restraints excluded: chain B residue 582 LEU Chi-restraints excluded: chain B residue 827 THR Chi-restraints excluded: chain B residue 855 PHE Chi-restraints excluded: chain B residue 878 LEU Chi-restraints excluded: chain B residue 912 THR Chi-restraints excluded: chain B residue 1092 GLU Chi-restraints excluded: chain C residue 90 VAL Chi-restraints excluded: chain C residue 127 VAL Chi-restraints excluded: chain C residue 153 MET Chi-restraints excluded: chain C residue 159 VAL Chi-restraints excluded: chain C residue 237 ARG Chi-restraints excluded: chain C residue 246 ARG Chi-restraints excluded: chain C residue 316 SER Chi-restraints excluded: chain C residue 357 ARG Chi-restraints excluded: chain C residue 382 VAL Chi-restraints excluded: chain C residue 393 THR Chi-restraints excluded: chain C residue 401 VAL Chi-restraints excluded: chain C residue 581 THR Chi-restraints excluded: chain C residue 635 VAL Chi-restraints excluded: chain C residue 935 GLN Chi-restraints excluded: chain C residue 1148 PHE Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 326 random chunks: chunk 304 optimal weight: 0.9990 chunk 35 optimal weight: 5.9990 chunk 179 optimal weight: 0.5980 chunk 230 optimal weight: 3.9990 chunk 178 optimal weight: 0.6980 chunk 265 optimal weight: 7.9990 chunk 176 optimal weight: 0.9990 chunk 314 optimal weight: 2.9990 chunk 196 optimal weight: 0.9980 chunk 191 optimal weight: 1.9990 chunk 145 optimal weight: 0.8980 overall best weight: 0.8382 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 30 ASN ** A 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 196 ASN A 317 ASN ** A 394 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 957 GLN ** A1159 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 913 GLN ** C 245 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 437 ASN ** C 460 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 644 GLN C 675 GLN ** C 804 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 856 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 935 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 8 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7996 moved from start: 0.3474 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.067 27612 Z= 0.263 Angle : 0.680 13.959 37550 Z= 0.336 Chirality : 0.045 0.321 4505 Planarity : 0.004 0.052 4728 Dihedral : 7.690 99.898 5475 Min Nonbonded Distance : 2.159 Molprobity Statistics. All-atom Clashscore : 7.80 Ramachandran Plot: Outliers : 0.09 % Allowed : 5.24 % Favored : 94.67 % Rotamer: Outliers : 4.18 % Allowed : 17.92 % Favored : 77.89 % 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: -0.16 (0.14), residues: 3245 helix: 1.88 (0.20), residues: 745 sheet: -0.09 (0.18), residues: 688 loop : -0.98 (0.14), residues: 1812 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.029 0.002 TRP A 436 HIS 0.012 0.001 HIS A 207 PHE 0.020 0.001 PHE B 456 TYR 0.028 0.001 TYR B 453 ARG 0.011 0.000 ARG C 646 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6490 Ramachandran restraints generated. 3245 Oldfield, 0 Emsley, 3245 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6490 Ramachandran restraints generated. 3245 Oldfield, 0 Emsley, 3245 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 577 residues out of total 2868 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 120 poor density : 457 time to evaluate : 3.472 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 34 ARG cc_start: 0.7924 (mtp85) cc_final: 0.7585 (mmt-90) REVERT: A 114 THR cc_start: 0.7888 (p) cc_final: 0.7453 (p) REVERT: A 132 GLU cc_start: 0.7395 (OUTLIER) cc_final: 0.6666 (mm-30) REVERT: A 190 ARG cc_start: 0.7548 (OUTLIER) cc_final: 0.7219 (mtt180) REVERT: A 319 ARG cc_start: 0.8165 (ttm110) cc_final: 0.7922 (ttm110) REVERT: A 347 PHE cc_start: 0.5833 (m-80) cc_final: 0.5187 (m-80) REVERT: A 394 ASN cc_start: 0.8092 (p0) cc_final: 0.7765 (p0) REVERT: A 395 VAL cc_start: 0.8278 (t) cc_final: 0.7785 (t) REVERT: A 420 ASP cc_start: 0.6471 (OUTLIER) cc_final: 0.5691 (m-30) REVERT: A 448 ASN cc_start: 0.5058 (m-40) cc_final: 0.4508 (m-40) REVERT: A 574 ASP cc_start: 0.7680 (p0) cc_final: 0.7394 (p0) REVERT: A 586 ASP cc_start: 0.7937 (m-30) cc_final: 0.7583 (m-30) REVERT: A 790 LYS cc_start: 0.8491 (mtpt) cc_final: 0.8207 (mtmm) REVERT: A 811 LYS cc_start: 0.7987 (ptpp) cc_final: 0.7622 (ptpt) REVERT: A 988 GLU cc_start: 0.7573 (mp0) cc_final: 0.7048 (mp0) REVERT: A 994 ASP cc_start: 0.7886 (t70) cc_final: 0.7551 (t0) REVERT: A 1002 GLN cc_start: 0.8091 (OUTLIER) cc_final: 0.7769 (tp-100) REVERT: A 1146 ASP cc_start: 0.7813 (m-30) cc_final: 0.7350 (m-30) REVERT: B 41 LYS cc_start: 0.8496 (OUTLIER) cc_final: 0.8197 (mtmt) REVERT: B 137 ASN cc_start: 0.8908 (t0) cc_final: 0.8492 (t0) REVERT: B 177 MET cc_start: 0.6054 (ppp) cc_final: 0.5136 (tmm) REVERT: B 319 ARG cc_start: 0.8502 (ttm110) cc_final: 0.8290 (ttm-80) REVERT: B 324 GLU cc_start: 0.7980 (OUTLIER) cc_final: 0.7586 (pm20) REVERT: B 408 ARG cc_start: 0.7728 (OUTLIER) cc_final: 0.7472 (ptm-80) REVERT: B 804 GLN cc_start: 0.8508 (mm-40) cc_final: 0.8259 (mm-40) REVERT: B 855 PHE cc_start: 0.6253 (OUTLIER) cc_final: 0.5997 (p90) REVERT: B 912 THR cc_start: 0.8630 (OUTLIER) cc_final: 0.8307 (p) REVERT: B 994 ASP cc_start: 0.7909 (t70) cc_final: 0.7696 (t0) REVERT: C 121 ASN cc_start: 0.7258 (t0) cc_final: 0.6933 (t0) REVERT: C 138 ASP cc_start: 0.8008 (m-30) cc_final: 0.7766 (m-30) REVERT: C 187 LYS cc_start: 0.8777 (mtmm) cc_final: 0.8506 (ttpt) REVERT: C 237 ARG cc_start: 0.8551 (OUTLIER) cc_final: 0.7781 (ptm-80) REVERT: C 382 VAL cc_start: 0.9227 (OUTLIER) cc_final: 0.8951 (t) REVERT: C 574 ASP cc_start: 0.7637 (p0) cc_final: 0.7343 (t0) REVERT: C 634 ARG cc_start: 0.7516 (tpp80) cc_final: 0.7173 (mmt90) REVERT: C 796 ASP cc_start: 0.7572 (t0) cc_final: 0.7268 (t0) REVERT: C 823 PHE cc_start: 0.7729 (m-80) cc_final: 0.7502 (m-80) REVERT: C 950 ASP cc_start: 0.7952 (t0) cc_final: 0.7373 (t0) REVERT: C 1148 PHE cc_start: 0.6770 (OUTLIER) cc_final: 0.6228 (t80) outliers start: 120 outliers final: 55 residues processed: 522 average time/residue: 1.2149 time to fit residues: 751.3067 Evaluate side-chains 511 residues out of total 2868 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 67 poor density : 444 time to evaluate : 3.427 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 118 LEU Chi-restraints excluded: chain A residue 127 VAL Chi-restraints excluded: chain A residue 132 GLU Chi-restraints excluded: chain A residue 140 PHE Chi-restraints excluded: chain A residue 177 MET Chi-restraints excluded: chain A residue 190 ARG Chi-restraints excluded: chain A residue 287 ASP Chi-restraints excluded: chain A residue 301 CYS Chi-restraints excluded: chain A residue 333 THR Chi-restraints excluded: chain A residue 335 LEU Chi-restraints excluded: chain A residue 362 VAL Chi-restraints excluded: chain A residue 390 LEU Chi-restraints excluded: chain A residue 420 ASP Chi-restraints excluded: chain A residue 433 VAL Chi-restraints excluded: chain A residue 515 PHE Chi-restraints excluded: chain A residue 524 VAL Chi-restraints excluded: chain A residue 551 VAL Chi-restraints excluded: chain A residue 560 LEU Chi-restraints excluded: chain A residue 572 THR Chi-restraints excluded: chain A residue 596 SER Chi-restraints excluded: chain A residue 649 CYS Chi-restraints excluded: chain A residue 859 THR Chi-restraints excluded: chain A residue 878 LEU Chi-restraints excluded: chain A residue 975 SER Chi-restraints excluded: chain A residue 1002 GLN Chi-restraints excluded: chain A residue 1050 MET Chi-restraints excluded: chain A residue 1141 LEU Chi-restraints excluded: chain B residue 41 LYS Chi-restraints excluded: chain B residue 47 VAL Chi-restraints excluded: chain B residue 87 ASN Chi-restraints excluded: chain B residue 90 VAL Chi-restraints excluded: chain B residue 127 VAL Chi-restraints excluded: chain B residue 135 PHE Chi-restraints excluded: chain B residue 267 VAL Chi-restraints excluded: chain B residue 314 GLN Chi-restraints excluded: chain B residue 318 PHE Chi-restraints excluded: chain B residue 324 GLU Chi-restraints excluded: chain B residue 393 THR Chi-restraints excluded: chain B residue 408 ARG Chi-restraints excluded: chain B residue 461 LEU Chi-restraints excluded: chain B residue 517 LEU Chi-restraints excluded: chain B residue 525 CYS Chi-restraints excluded: chain B residue 582 LEU Chi-restraints excluded: chain B residue 701 VAL Chi-restraints excluded: chain B residue 827 THR Chi-restraints excluded: chain B residue 855 PHE Chi-restraints excluded: chain B residue 878 LEU Chi-restraints excluded: chain B residue 907 ASN Chi-restraints excluded: chain B residue 912 THR Chi-restraints excluded: chain B residue 1092 GLU Chi-restraints excluded: chain C residue 90 VAL Chi-restraints excluded: chain C residue 127 VAL Chi-restraints excluded: chain C residue 159 VAL Chi-restraints excluded: chain C residue 205 SER Chi-restraints excluded: chain C residue 213 VAL Chi-restraints excluded: chain C residue 237 ARG Chi-restraints excluded: chain C residue 246 ARG Chi-restraints excluded: chain C residue 316 SER Chi-restraints excluded: chain C residue 357 ARG Chi-restraints excluded: chain C residue 382 VAL Chi-restraints excluded: chain C residue 393 THR Chi-restraints excluded: chain C residue 401 VAL Chi-restraints excluded: chain C residue 461 LEU Chi-restraints excluded: chain C residue 581 THR Chi-restraints excluded: chain C residue 635 VAL Chi-restraints excluded: chain C residue 935 GLN Chi-restraints excluded: chain C residue 1148 PHE Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 326 random chunks: chunk 194 optimal weight: 1.9990 chunk 125 optimal weight: 4.9990 chunk 187 optimal weight: 0.5980 chunk 94 optimal weight: 0.9990 chunk 61 optimal weight: 0.5980 chunk 60 optimal weight: 1.9990 chunk 199 optimal weight: 1.9990 chunk 214 optimal weight: 0.7980 chunk 155 optimal weight: 0.9980 chunk 29 optimal weight: 1.9990 chunk 246 optimal weight: 0.0470 overall best weight: 0.6078 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 137 ASN A 196 ASN A 317 ASN A 957 GLN ** A1159 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 173 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 675 GLN B 755 GLN B 913 GLN ** C 245 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 460 ASN C 644 GLN C 675 GLN C 856 ASN ** C 935 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 11 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7981 moved from start: 0.3597 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.058 27612 Z= 0.226 Angle : 0.699 14.398 37550 Z= 0.343 Chirality : 0.046 0.349 4505 Planarity : 0.004 0.052 4728 Dihedral : 7.542 97.858 5475 Min Nonbonded Distance : 2.150 Molprobity Statistics. All-atom Clashscore : 7.72 Ramachandran Plot: Outliers : 0.09 % Allowed : 4.75 % Favored : 95.16 % Rotamer: Outliers : 3.14 % Allowed : 19.56 % Favored : 77.30 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.03 % 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: -0.18 (0.14), residues: 3245 helix: 1.90 (0.20), residues: 750 sheet: -0.21 (0.18), residues: 692 loop : -0.97 (0.14), residues: 1803 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.039 0.002 TRP A 353 HIS 0.012 0.001 HIS A 207 PHE 0.023 0.001 PHE C 456 TYR 0.028 0.001 TYR C 904 ARG 0.009 0.000 ARG C 646 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6490 Ramachandran restraints generated. 3245 Oldfield, 0 Emsley, 3245 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6490 Ramachandran restraints generated. 3245 Oldfield, 0 Emsley, 3245 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 553 residues out of total 2868 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 90 poor density : 463 time to evaluate : 3.197 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 34 ARG cc_start: 0.7945 (mtp85) cc_final: 0.7654 (mmt-90) REVERT: A 114 THR cc_start: 0.7896 (p) cc_final: 0.7477 (p) REVERT: A 132 GLU cc_start: 0.7329 (OUTLIER) cc_final: 0.6637 (mm-30) REVERT: A 190 ARG cc_start: 0.7570 (OUTLIER) cc_final: 0.7259 (mtt180) REVERT: A 289 VAL cc_start: 0.9123 (OUTLIER) cc_final: 0.8859 (m) REVERT: A 319 ARG cc_start: 0.8169 (ttm110) cc_final: 0.7937 (ttm110) REVERT: A 392 PHE cc_start: 0.7713 (m-80) cc_final: 0.7450 (m-10) REVERT: A 394 ASN cc_start: 0.8121 (p0) cc_final: 0.7798 (p0) REVERT: A 395 VAL cc_start: 0.8311 (t) cc_final: 0.7800 (t) REVERT: A 448 ASN cc_start: 0.5051 (m-40) cc_final: 0.4672 (m-40) REVERT: A 461 LEU cc_start: 0.5519 (OUTLIER) cc_final: 0.4931 (pp) REVERT: A 586 ASP cc_start: 0.7931 (m-30) cc_final: 0.7564 (m-30) REVERT: A 790 LYS cc_start: 0.8491 (mtpt) cc_final: 0.8195 (mtmm) REVERT: A 988 GLU cc_start: 0.7559 (mp0) cc_final: 0.7044 (mp0) REVERT: A 994 ASP cc_start: 0.7856 (t70) cc_final: 0.7654 (t0) REVERT: A 1002 GLN cc_start: 0.8071 (OUTLIER) cc_final: 0.7756 (tp-100) REVERT: B 41 LYS cc_start: 0.8497 (OUTLIER) cc_final: 0.8194 (mtmt) REVERT: B 137 ASN cc_start: 0.8798 (t0) cc_final: 0.8358 (t0) REVERT: B 177 MET cc_start: 0.6041 (ppp) cc_final: 0.5532 (tmm) REVERT: B 190 ARG cc_start: 0.7092 (mtt90) cc_final: 0.6758 (mpt180) REVERT: B 324 GLU cc_start: 0.7996 (OUTLIER) cc_final: 0.7621 (pm20) REVERT: B 408 ARG cc_start: 0.7729 (OUTLIER) cc_final: 0.7471 (ptm-80) REVERT: B 755 GLN cc_start: 0.8241 (mm-40) cc_final: 0.7988 (mm-40) REVERT: B 804 GLN cc_start: 0.8511 (mm-40) cc_final: 0.8263 (mm-40) REVERT: B 855 PHE cc_start: 0.6247 (OUTLIER) cc_final: 0.5993 (p90) REVERT: B 912 THR cc_start: 0.8621 (OUTLIER) cc_final: 0.8298 (p) REVERT: B 994 ASP cc_start: 0.7866 (t70) cc_final: 0.7649 (t0) REVERT: C 121 ASN cc_start: 0.7236 (t0) cc_final: 0.6964 (t0) REVERT: C 138 ASP cc_start: 0.8011 (m-30) cc_final: 0.7757 (m-30) REVERT: C 186 PHE cc_start: 0.8291 (m-10) cc_final: 0.7983 (m-80) REVERT: C 187 LYS cc_start: 0.8771 (mtmm) cc_final: 0.8482 (ttpt) REVERT: C 382 VAL cc_start: 0.9216 (OUTLIER) cc_final: 0.8949 (t) REVERT: C 574 ASP cc_start: 0.7647 (p0) cc_final: 0.7362 (t0) REVERT: C 634 ARG cc_start: 0.7505 (tpp80) cc_final: 0.7153 (mmt90) REVERT: C 796 ASP cc_start: 0.7560 (t0) cc_final: 0.7273 (t0) REVERT: C 935 GLN cc_start: 0.8108 (OUTLIER) cc_final: 0.7618 (tt0) REVERT: C 950 ASP cc_start: 0.7892 (t0) cc_final: 0.7269 (t0) REVERT: C 1148 PHE cc_start: 0.6641 (OUTLIER) cc_final: 0.6185 (t80) outliers start: 90 outliers final: 52 residues processed: 511 average time/residue: 1.2488 time to fit residues: 757.1644 Evaluate side-chains 500 residues out of total 2868 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 65 poor density : 435 time to evaluate : 3.434 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 53 ASP Chi-restraints excluded: chain A residue 127 VAL Chi-restraints excluded: chain A residue 132 GLU Chi-restraints excluded: chain A residue 177 MET Chi-restraints excluded: chain A residue 190 ARG Chi-restraints excluded: chain A residue 226 LEU Chi-restraints excluded: chain A residue 289 VAL Chi-restraints excluded: chain A residue 301 CYS Chi-restraints excluded: chain A residue 326 ILE Chi-restraints excluded: chain A residue 333 THR Chi-restraints excluded: chain A residue 335 LEU Chi-restraints excluded: chain A residue 362 VAL Chi-restraints excluded: chain A residue 390 LEU Chi-restraints excluded: chain A residue 408 ARG Chi-restraints excluded: chain A residue 433 VAL Chi-restraints excluded: chain A residue 461 LEU Chi-restraints excluded: chain A residue 515 PHE Chi-restraints excluded: chain A residue 524 VAL Chi-restraints excluded: chain A residue 525 CYS Chi-restraints excluded: chain A residue 551 VAL Chi-restraints excluded: chain A residue 572 THR Chi-restraints excluded: chain A residue 878 LEU Chi-restraints excluded: chain A residue 934 ILE Chi-restraints excluded: chain A residue 975 SER Chi-restraints excluded: chain A residue 1002 GLN Chi-restraints excluded: chain A residue 1050 MET Chi-restraints excluded: chain A residue 1141 LEU Chi-restraints excluded: chain B residue 41 LYS Chi-restraints excluded: chain B residue 47 VAL Chi-restraints excluded: chain B residue 90 VAL Chi-restraints excluded: chain B residue 127 VAL Chi-restraints excluded: chain B residue 135 PHE Chi-restraints excluded: chain B residue 245 HIS Chi-restraints excluded: chain B residue 267 VAL Chi-restraints excluded: chain B residue 314 GLN Chi-restraints excluded: chain B residue 318 PHE Chi-restraints excluded: chain B residue 324 GLU Chi-restraints excluded: chain B residue 393 THR Chi-restraints excluded: chain B residue 408 ARG Chi-restraints excluded: chain B residue 461 LEU Chi-restraints excluded: chain B residue 517 LEU Chi-restraints excluded: chain B residue 525 CYS Chi-restraints excluded: chain B residue 582 LEU Chi-restraints excluded: chain B residue 701 VAL Chi-restraints excluded: chain B residue 855 PHE Chi-restraints excluded: chain B residue 878 LEU Chi-restraints excluded: chain B residue 912 THR Chi-restraints excluded: chain B residue 916 LEU Chi-restraints excluded: chain B residue 1092 GLU Chi-restraints excluded: chain C residue 90 VAL Chi-restraints excluded: chain C residue 127 VAL Chi-restraints excluded: chain C residue 153 MET Chi-restraints excluded: chain C residue 159 VAL Chi-restraints excluded: chain C residue 205 SER Chi-restraints excluded: chain C residue 213 VAL Chi-restraints excluded: chain C residue 316 SER Chi-restraints excluded: chain C residue 357 ARG Chi-restraints excluded: chain C residue 382 VAL Chi-restraints excluded: chain C residue 393 THR Chi-restraints excluded: chain C residue 401 VAL Chi-restraints excluded: chain C residue 581 THR Chi-restraints excluded: chain C residue 635 VAL Chi-restraints excluded: chain C residue 675 GLN Chi-restraints excluded: chain C residue 935 GLN Chi-restraints excluded: chain C residue 1148 PHE Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 326 random chunks: chunk 285 optimal weight: 0.9990 chunk 301 optimal weight: 0.8980 chunk 274 optimal weight: 3.9990 chunk 292 optimal weight: 0.8980 chunk 300 optimal weight: 0.5980 chunk 176 optimal weight: 2.9990 chunk 127 optimal weight: 0.7980 chunk 229 optimal weight: 5.9990 chunk 89 optimal weight: 1.9990 chunk 264 optimal weight: 0.9980 chunk 276 optimal weight: 0.9980 overall best weight: 0.8380 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 137 ASN A 196 ASN A 317 ASN ** A 394 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 437 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 957 GLN ** A1159 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 173 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 422 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 913 GLN C 644 GLN C 787 GLN ** C 935 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 957 GLN Total number of N/Q/H flips: 8 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7993 moved from start: 0.3670 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.063 27612 Z= 0.264 Angle : 0.706 15.360 37550 Z= 0.347 Chirality : 0.047 0.590 4505 Planarity : 0.004 0.069 4728 Dihedral : 7.365 97.730 5475 Min Nonbonded Distance : 2.148 Molprobity Statistics. All-atom Clashscore : 8.44 Ramachandran Plot: Outliers : 0.12 % Allowed : 5.33 % Favored : 94.55 % Rotamer: Outliers : 3.14 % Allowed : 19.87 % Favored : 76.99 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.03 % 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: -0.22 (0.14), residues: 3245 helix: 1.86 (0.19), residues: 748 sheet: -0.22 (0.18), residues: 690 loop : -1.00 (0.14), residues: 1807 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.031 0.002 TRP A 436 HIS 0.012 0.001 HIS A 207 PHE 0.023 0.001 PHE B 456 TYR 0.032 0.001 TYR B 904 ARG 0.009 0.000 ARG C 646 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6490 Ramachandran restraints generated. 3245 Oldfield, 0 Emsley, 3245 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6490 Ramachandran restraints generated. 3245 Oldfield, 0 Emsley, 3245 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 534 residues out of total 2868 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 90 poor density : 444 time to evaluate : 3.295 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 34 ARG cc_start: 0.7964 (mtp85) cc_final: 0.7631 (mmt-90) REVERT: A 190 ARG cc_start: 0.7589 (OUTLIER) cc_final: 0.7244 (mtt180) REVERT: A 289 VAL cc_start: 0.9129 (OUTLIER) cc_final: 0.8886 (m) REVERT: A 319 ARG cc_start: 0.8194 (ttm110) cc_final: 0.7969 (ttm110) REVERT: A 392 PHE cc_start: 0.7740 (m-80) cc_final: 0.7492 (m-10) REVERT: A 394 ASN cc_start: 0.8089 (p0) cc_final: 0.7760 (p0) REVERT: A 395 VAL cc_start: 0.8359 (t) cc_final: 0.7854 (t) REVERT: A 448 ASN cc_start: 0.5279 (m-40) cc_final: 0.4769 (m-40) REVERT: A 461 LEU cc_start: 0.5522 (OUTLIER) cc_final: 0.4931 (pp) REVERT: A 553 THR cc_start: 0.8659 (OUTLIER) cc_final: 0.8282 (t) REVERT: A 586 ASP cc_start: 0.7934 (m-30) cc_final: 0.7530 (m-30) REVERT: A 790 LYS cc_start: 0.8494 (mtpt) cc_final: 0.8194 (mtmm) REVERT: A 988 GLU cc_start: 0.7544 (mp0) cc_final: 0.7039 (mp0) REVERT: A 994 ASP cc_start: 0.7930 (t70) cc_final: 0.7661 (t0) REVERT: A 1002 GLN cc_start: 0.8087 (OUTLIER) cc_final: 0.7771 (tp-100) REVERT: A 1045 LYS cc_start: 0.8683 (tppp) cc_final: 0.8478 (tppp) REVERT: B 41 LYS cc_start: 0.8495 (OUTLIER) cc_final: 0.8178 (mtmt) REVERT: B 137 ASN cc_start: 0.8793 (t0) cc_final: 0.8331 (t0) REVERT: B 177 MET cc_start: 0.5958 (ppp) cc_final: 0.5504 (tmm) REVERT: B 190 ARG cc_start: 0.7145 (mtt90) cc_final: 0.6945 (mpt180) REVERT: B 324 GLU cc_start: 0.7986 (OUTLIER) cc_final: 0.7609 (pm20) REVERT: B 408 ARG cc_start: 0.7685 (OUTLIER) cc_final: 0.7367 (ptm-80) REVERT: B 675 GLN cc_start: 0.7259 (mm-40) cc_final: 0.7057 (mt0) REVERT: B 755 GLN cc_start: 0.8245 (mm-40) cc_final: 0.7998 (mm-40) REVERT: B 855 PHE cc_start: 0.6277 (OUTLIER) cc_final: 0.6008 (p90) REVERT: B 912 THR cc_start: 0.8632 (OUTLIER) cc_final: 0.8296 (p) REVERT: B 994 ASP cc_start: 0.7869 (t70) cc_final: 0.7662 (t0) REVERT: C 121 ASN cc_start: 0.7266 (t0) cc_final: 0.6965 (t0) REVERT: C 138 ASP cc_start: 0.8025 (m-30) cc_final: 0.7766 (m-30) REVERT: C 186 PHE cc_start: 0.8287 (m-10) cc_final: 0.7992 (m-80) REVERT: C 187 LYS cc_start: 0.8770 (mtmm) cc_final: 0.8496 (ttpt) REVERT: C 382 VAL cc_start: 0.9212 (OUTLIER) cc_final: 0.8898 (t) REVERT: C 574 ASP cc_start: 0.7635 (p0) cc_final: 0.7360 (t0) REVERT: C 634 ARG cc_start: 0.7540 (tpp80) cc_final: 0.7183 (mmt90) REVERT: C 796 ASP cc_start: 0.7581 (t0) cc_final: 0.7300 (t0) REVERT: C 804 GLN cc_start: 0.8212 (mm-40) cc_final: 0.7937 (mm-40) REVERT: C 935 GLN cc_start: 0.8147 (OUTLIER) cc_final: 0.7698 (tt0) REVERT: C 950 ASP cc_start: 0.7891 (t0) cc_final: 0.7219 (t0) outliers start: 90 outliers final: 60 residues processed: 492 average time/residue: 1.2125 time to fit residues: 706.4068 Evaluate side-chains 502 residues out of total 2868 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 72 poor density : 430 time to evaluate : 3.281 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 127 VAL Chi-restraints excluded: chain A residue 140 PHE Chi-restraints excluded: chain A residue 177 MET Chi-restraints excluded: chain A residue 190 ARG Chi-restraints excluded: chain A residue 226 LEU Chi-restraints excluded: chain A residue 227 VAL Chi-restraints excluded: chain A residue 289 VAL Chi-restraints excluded: chain A residue 301 CYS Chi-restraints excluded: chain A residue 326 ILE Chi-restraints excluded: chain A residue 333 THR Chi-restraints excluded: chain A residue 335 LEU Chi-restraints excluded: chain A residue 362 VAL Chi-restraints excluded: chain A residue 379 CYS Chi-restraints excluded: chain A residue 390 LEU Chi-restraints excluded: chain A residue 408 ARG Chi-restraints excluded: chain A residue 433 VAL Chi-restraints excluded: chain A residue 461 LEU Chi-restraints excluded: chain A residue 515 PHE Chi-restraints excluded: chain A residue 524 VAL Chi-restraints excluded: chain A residue 525 CYS Chi-restraints excluded: chain A residue 551 VAL Chi-restraints excluded: chain A residue 553 THR Chi-restraints excluded: chain A residue 560 LEU Chi-restraints excluded: chain A residue 572 THR Chi-restraints excluded: chain A residue 596 SER Chi-restraints excluded: chain A residue 878 LEU Chi-restraints excluded: chain A residue 934 ILE Chi-restraints excluded: chain A residue 975 SER Chi-restraints excluded: chain A residue 1002 GLN Chi-restraints excluded: chain A residue 1050 MET Chi-restraints excluded: chain A residue 1141 LEU Chi-restraints excluded: chain B residue 41 LYS Chi-restraints excluded: chain B residue 47 VAL Chi-restraints excluded: chain B residue 51 THR Chi-restraints excluded: chain B residue 87 ASN Chi-restraints excluded: chain B residue 90 VAL Chi-restraints excluded: chain B residue 127 VAL Chi-restraints excluded: chain B residue 135 PHE Chi-restraints excluded: chain B residue 245 HIS Chi-restraints excluded: chain B residue 267 VAL Chi-restraints excluded: chain B residue 314 GLN Chi-restraints excluded: chain B residue 318 PHE Chi-restraints excluded: chain B residue 324 GLU Chi-restraints excluded: chain B residue 393 THR Chi-restraints excluded: chain B residue 408 ARG Chi-restraints excluded: chain B residue 442 ASP Chi-restraints excluded: chain B residue 461 LEU Chi-restraints excluded: chain B residue 517 LEU Chi-restraints excluded: chain B residue 525 CYS Chi-restraints excluded: chain B residue 582 LEU Chi-restraints excluded: chain B residue 701 VAL Chi-restraints excluded: chain B residue 827 THR Chi-restraints excluded: chain B residue 855 PHE Chi-restraints excluded: chain B residue 878 LEU Chi-restraints excluded: chain B residue 912 THR Chi-restraints excluded: chain B residue 916 LEU Chi-restraints excluded: chain B residue 1092 GLU Chi-restraints excluded: chain C residue 90 VAL Chi-restraints excluded: chain C residue 127 VAL Chi-restraints excluded: chain C residue 153 MET Chi-restraints excluded: chain C residue 159 VAL Chi-restraints excluded: chain C residue 213 VAL Chi-restraints excluded: chain C residue 316 SER Chi-restraints excluded: chain C residue 357 ARG Chi-restraints excluded: chain C residue 382 VAL Chi-restraints excluded: chain C residue 393 THR Chi-restraints excluded: chain C residue 401 VAL Chi-restraints excluded: chain C residue 581 THR Chi-restraints excluded: chain C residue 635 VAL Chi-restraints excluded: chain C residue 935 GLN Chi-restraints excluded: chain C residue 964 LYS Chi-restraints excluded: chain C residue 1148 PHE Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 326 random chunks: chunk 291 optimal weight: 0.5980 chunk 192 optimal weight: 2.9990 chunk 309 optimal weight: 0.9990 chunk 188 optimal weight: 1.9990 chunk 146 optimal weight: 0.1980 chunk 215 optimal weight: 2.9990 chunk 324 optimal weight: 0.6980 chunk 298 optimal weight: 1.9990 chunk 258 optimal weight: 0.6980 chunk 26 optimal weight: 0.7980 chunk 199 optimal weight: 0.4980 overall best weight: 0.5380 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 196 ASN ** A 394 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 437 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 957 GLN ** A1159 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 173 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B1010 GLN ** C 564 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 644 GLN C 675 GLN C 856 ASN ** C 935 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 969 ASN Total number of N/Q/H flips: 7 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7977 moved from start: 0.3737 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.055 27612 Z= 0.216 Angle : 0.699 15.145 37550 Z= 0.343 Chirality : 0.046 0.491 4505 Planarity : 0.004 0.083 4728 Dihedral : 7.112 96.119 5475 Min Nonbonded Distance : 2.086 Molprobity Statistics. All-atom Clashscore : 8.45 Ramachandran Plot: Outliers : 0.09 % Allowed : 4.99 % Favored : 94.92 % Rotamer: Outliers : 2.75 % Allowed : 20.61 % Favored : 76.64 % 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: -0.19 (0.14), residues: 3245 helix: 1.94 (0.19), residues: 748 sheet: -0.19 (0.18), residues: 684 loop : -1.02 (0.14), residues: 1813 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.040 0.002 TRP A 436 HIS 0.012 0.001 HIS A 207 PHE 0.026 0.001 PHE C 456 TYR 0.028 0.001 TYR B 904 ARG 0.011 0.001 ARG C 646 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6490 Ramachandran restraints generated. 3245 Oldfield, 0 Emsley, 3245 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6490 Ramachandran restraints generated. 3245 Oldfield, 0 Emsley, 3245 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 522 residues out of total 2868 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 79 poor density : 443 time to evaluate : 3.436 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 34 ARG cc_start: 0.7996 (mtp85) cc_final: 0.7683 (mmt-90) REVERT: A 190 ARG cc_start: 0.7552 (OUTLIER) cc_final: 0.7223 (mtt180) REVERT: A 319 ARG cc_start: 0.8188 (ttm110) cc_final: 0.7978 (ttm110) REVERT: A 392 PHE cc_start: 0.7737 (m-80) cc_final: 0.7488 (m-10) REVERT: A 394 ASN cc_start: 0.8086 (p0) cc_final: 0.7711 (p0) REVERT: A 395 VAL cc_start: 0.8322 (t) cc_final: 0.7809 (t) REVERT: A 448 ASN cc_start: 0.5148 (m-40) cc_final: 0.4847 (m-40) REVERT: A 461 LEU cc_start: 0.5484 (OUTLIER) cc_final: 0.4902 (pp) REVERT: A 553 THR cc_start: 0.8660 (OUTLIER) cc_final: 0.8276 (t) REVERT: A 586 ASP cc_start: 0.7930 (m-30) cc_final: 0.7517 (m-30) REVERT: A 790 LYS cc_start: 0.8490 (mtpt) cc_final: 0.8202 (mtmm) REVERT: A 988 GLU cc_start: 0.7534 (mp0) cc_final: 0.7023 (mp0) REVERT: A 994 ASP cc_start: 0.7914 (t70) cc_final: 0.7646 (t0) REVERT: A 1002 GLN cc_start: 0.8065 (OUTLIER) cc_final: 0.7753 (tp-100) REVERT: A 1107 ARG cc_start: 0.7780 (mtt90) cc_final: 0.7405 (ttm170) REVERT: A 1146 ASP cc_start: 0.7782 (m-30) cc_final: 0.7430 (m-30) REVERT: B 41 LYS cc_start: 0.8491 (OUTLIER) cc_final: 0.8188 (mtmt) REVERT: B 137 ASN cc_start: 0.8766 (t0) cc_final: 0.8317 (t0) REVERT: B 177 MET cc_start: 0.5849 (ppp) cc_final: 0.5477 (tmm) REVERT: B 190 ARG cc_start: 0.7106 (mtt90) cc_final: 0.6704 (mpt180) REVERT: B 324 GLU cc_start: 0.7994 (OUTLIER) cc_final: 0.7610 (pm20) REVERT: B 408 ARG cc_start: 0.7662 (OUTLIER) cc_final: 0.7354 (ptm-80) REVERT: B 675 GLN cc_start: 0.7258 (mm-40) cc_final: 0.7057 (mt0) REVERT: B 755 GLN cc_start: 0.8240 (mm-40) cc_final: 0.7987 (mm-40) REVERT: B 855 PHE cc_start: 0.6267 (OUTLIER) cc_final: 0.5995 (p90) REVERT: B 912 THR cc_start: 0.8626 (OUTLIER) cc_final: 0.8287 (p) REVERT: B 994 ASP cc_start: 0.7853 (t70) cc_final: 0.7638 (t0) REVERT: C 121 ASN cc_start: 0.7236 (t0) cc_final: 0.6942 (t0) REVERT: C 138 ASP cc_start: 0.7988 (m-30) cc_final: 0.7728 (m-30) REVERT: C 186 PHE cc_start: 0.8279 (m-10) cc_final: 0.8002 (m-80) REVERT: C 187 LYS cc_start: 0.8761 (mtmm) cc_final: 0.8493 (ttpt) REVERT: C 231 ILE cc_start: 0.9326 (pp) cc_final: 0.9063 (mp) REVERT: C 382 VAL cc_start: 0.9200 (OUTLIER) cc_final: 0.8881 (t) REVERT: C 574 ASP cc_start: 0.7628 (p0) cc_final: 0.7371 (t0) REVERT: C 634 ARG cc_start: 0.7518 (tpp80) cc_final: 0.7154 (mmt90) REVERT: C 796 ASP cc_start: 0.7574 (t0) cc_final: 0.7295 (t0) REVERT: C 935 GLN cc_start: 0.8153 (OUTLIER) cc_final: 0.7684 (tt0) REVERT: C 950 ASP cc_start: 0.7859 (t0) cc_final: 0.7198 (t0) outliers start: 79 outliers final: 55 residues processed: 486 average time/residue: 1.2479 time to fit residues: 720.2339 Evaluate side-chains 497 residues out of total 2868 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 66 poor density : 431 time to evaluate : 2.857 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 127 VAL Chi-restraints excluded: chain A residue 177 MET Chi-restraints excluded: chain A residue 190 ARG Chi-restraints excluded: chain A residue 226 LEU Chi-restraints excluded: chain A residue 227 VAL Chi-restraints excluded: chain A residue 301 CYS Chi-restraints excluded: chain A residue 326 ILE Chi-restraints excluded: chain A residue 333 THR Chi-restraints excluded: chain A residue 335 LEU Chi-restraints excluded: chain A residue 362 VAL Chi-restraints excluded: chain A residue 379 CYS Chi-restraints excluded: chain A residue 390 LEU Chi-restraints excluded: chain A residue 408 ARG Chi-restraints excluded: chain A residue 433 VAL Chi-restraints excluded: chain A residue 461 LEU Chi-restraints excluded: chain A residue 515 PHE Chi-restraints excluded: chain A residue 524 VAL Chi-restraints excluded: chain A residue 525 CYS Chi-restraints excluded: chain A residue 551 VAL Chi-restraints excluded: chain A residue 553 THR Chi-restraints excluded: chain A residue 560 LEU Chi-restraints excluded: chain A residue 572 THR Chi-restraints excluded: chain A residue 878 LEU Chi-restraints excluded: chain A residue 934 ILE Chi-restraints excluded: chain A residue 975 SER Chi-restraints excluded: chain A residue 1002 GLN Chi-restraints excluded: chain A residue 1050 MET Chi-restraints excluded: chain A residue 1141 LEU Chi-restraints excluded: chain B residue 41 LYS Chi-restraints excluded: chain B residue 47 VAL Chi-restraints excluded: chain B residue 51 THR Chi-restraints excluded: chain B residue 90 VAL Chi-restraints excluded: chain B residue 127 VAL Chi-restraints excluded: chain B residue 135 PHE Chi-restraints excluded: chain B residue 245 HIS Chi-restraints excluded: chain B residue 267 VAL Chi-restraints excluded: chain B residue 318 PHE Chi-restraints excluded: chain B residue 324 GLU Chi-restraints excluded: chain B residue 393 THR Chi-restraints excluded: chain B residue 408 ARG Chi-restraints excluded: chain B residue 441 LEU Chi-restraints excluded: chain B residue 461 LEU Chi-restraints excluded: chain B residue 517 LEU Chi-restraints excluded: chain B residue 525 CYS Chi-restraints excluded: chain B residue 582 LEU Chi-restraints excluded: chain B residue 701 VAL Chi-restraints excluded: chain B residue 827 THR Chi-restraints excluded: chain B residue 855 PHE Chi-restraints excluded: chain B residue 878 LEU Chi-restraints excluded: chain B residue 912 THR Chi-restraints excluded: chain B residue 916 LEU Chi-restraints excluded: chain B residue 1092 GLU Chi-restraints excluded: chain C residue 90 VAL Chi-restraints excluded: chain C residue 127 VAL Chi-restraints excluded: chain C residue 159 VAL Chi-restraints excluded: chain C residue 213 VAL Chi-restraints excluded: chain C residue 316 SER Chi-restraints excluded: chain C residue 357 ARG Chi-restraints excluded: chain C residue 382 VAL Chi-restraints excluded: chain C residue 393 THR Chi-restraints excluded: chain C residue 401 VAL Chi-restraints excluded: chain C residue 581 THR Chi-restraints excluded: chain C residue 635 VAL Chi-restraints excluded: chain C residue 935 GLN Chi-restraints excluded: chain C residue 964 LYS Chi-restraints excluded: chain C residue 1148 PHE Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 326 random chunks: chunk 158 optimal weight: 0.0050 chunk 205 optimal weight: 2.9990 chunk 275 optimal weight: 0.1980 chunk 79 optimal weight: 0.8980 chunk 238 optimal weight: 6.9990 chunk 38 optimal weight: 2.9990 chunk 71 optimal weight: 1.9990 chunk 259 optimal weight: 0.5980 chunk 108 optimal weight: 3.9990 chunk 265 optimal weight: 2.9990 chunk 32 optimal weight: 3.9990 overall best weight: 0.7396 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 196 ASN ** A 437 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 957 GLN ** A1159 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 173 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 913 GLN C 146 HIS ** C 564 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 644 GLN C 675 GLN C 856 ASN ** C 935 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 7 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3730 r_free = 0.3730 target = 0.108291 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 41)----------------| | r_work = 0.3356 r_free = 0.3356 target = 0.087246 restraints weight = 57291.136| |-----------------------------------------------------------------------------| r_work (start): 0.3343 rms_B_bonded: 3.12 r_work: 0.3201 rms_B_bonded: 3.30 restraints_weight: 0.5000 r_work (final): 0.3201 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8234 moved from start: 0.3829 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.064 27612 Z= 0.251 Angle : 0.698 14.088 37550 Z= 0.346 Chirality : 0.046 0.425 4505 Planarity : 0.004 0.083 4728 Dihedral : 6.952 96.341 5475 Min Nonbonded Distance : 2.090 Molprobity Statistics. All-atom Clashscore : 8.40 Ramachandran Plot: Outliers : 0.12 % Allowed : 5.39 % Favored : 94.48 % Rotamer: Outliers : 2.79 % Allowed : 20.68 % Favored : 76.53 % 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: -0.23 (0.14), residues: 3245 helix: 1.93 (0.20), residues: 743 sheet: -0.23 (0.18), residues: 681 loop : -1.04 (0.13), residues: 1821 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.039 0.002 TRP A 436 HIS 0.012 0.001 HIS A 207 PHE 0.024 0.001 PHE A 140 TYR 0.029 0.001 TYR B 453 ARG 0.018 0.001 ARG A 509 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 12317.92 seconds wall clock time: 219 minutes 38.34 seconds (13178.34 seconds total)