Starting phenix.real_space_refine on Wed Mar 20 02:16:04 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6cs1_7579/03_2024/6cs1_7579.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6cs1_7579/03_2024/6cs1_7579.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=4.6 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6cs1_7579/03_2024/6cs1_7579.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6cs1_7579/03_2024/6cs1_7579.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6cs1_7579/03_2024/6cs1_7579.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6cs1_7579/03_2024/6cs1_7579.pdb" } resolution = 4.6 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.000 sd= 0.006 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 4 Type Number sf(0) Gaussians S 138 5.16 5 C 16537 2.51 5 N 4189 2.21 5 O 5131 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "B PHE 137": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 338": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 387": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 548": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 527": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 168": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 451": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 677": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 819": "CD1" <-> "CD2" "CE1" <-> "CE2" Time to flip residues: 0.06s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/chem_data/mon_lib" Total number of atoms: 25995 Number of models: 1 Model: "" Number of chains: 27 Chain: "B" Number of atoms: 8342 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1068, 8342 Classifications: {'peptide': 1068} Link IDs: {'PCIS': 2, 'PTRANS': 51, 'TRANS': 1014} Chain breaks: 6 Chain: "C" Number of atoms: 8339 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1068, 8339 Classifications: {'peptide': 1068} Link IDs: {'PCIS': 2, 'PTRANS': 51, 'TRANS': 1014} Chain breaks: 6 Chain: "A" Number of atoms: 8327 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1066, 8327 Classifications: {'peptide': 1066} Link IDs: {'PCIS': 2, 'PTRANS': 51, 'TRANS': 1012} Chain breaks: 6 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: 39 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 39 Unusual residues: {'BMA': 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: "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: 61 Number of conformers: 1 Conformer: "" Number of residues, atoms: 5, 61 Unusual residues: {'BMA': 1, 'MAN': 2, 'NAG': 2} Classifications: {'undetermined': 5} Link IDs: {None: 4} Unresolved non-hydrogen bonds: 5 Unresolved non-hydrogen angles: 10 Unresolved non-hydrogen dihedrals: 15 Unresolved non-hydrogen chiralities: 5 Chain: "H" Number of atoms: 61 Number of conformers: 1 Conformer: "" Number of residues, atoms: 5, 61 Unusual residues: {'BMA': 1, 'MAN': 2, 'NAG': 2} Classifications: {'undetermined': 5} Link IDs: {None: 4} Unresolved non-hydrogen bonds: 5 Unresolved non-hydrogen angles: 10 Unresolved non-hydrogen dihedrals: 15 Unresolved non-hydrogen chiralities: 5 Chain: "I" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "J" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "K" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "L" Number of atoms: 39 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 39 Unusual residues: {'BMA': 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: "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: 50 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 50 Unusual residues: {'BMA': 1, 'MAN': 1, 'NAG': 2} Classifications: {'undetermined': 4} Link IDs: {None: 3} Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 8 Unresolved non-hydrogen dihedrals: 12 Unresolved non-hydrogen chiralities: 4 Chain: "O" Number of atoms: 50 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 50 Unusual residues: {'BMA': 1, 'MAN': 1, 'NAG': 2} Classifications: {'undetermined': 4} Link IDs: {None: 3} Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 8 Unresolved non-hydrogen dihedrals: 12 Unresolved non-hydrogen chiralities: 4 Chain: "P" Number of atoms: 50 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 50 Unusual residues: {'BMA': 1, 'MAN': 1, 'NAG': 2} Classifications: {'undetermined': 4} Link IDs: {None: 3} Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 8 Unresolved non-hydrogen dihedrals: 12 Unresolved non-hydrogen chiralities: 4 Chain: "Q" Number of atoms: 39 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 39 Unusual residues: {'BMA': 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: "R" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "S" Number of atoms: 61 Number of conformers: 1 Conformer: "" Number of residues, atoms: 5, 61 Unusual residues: {'BMA': 1, 'MAN': 2, 'NAG': 2} Classifications: {'undetermined': 5} Link IDs: {None: 4} Unresolved non-hydrogen bonds: 5 Unresolved non-hydrogen angles: 10 Unresolved non-hydrogen dihedrals: 15 Unresolved non-hydrogen chiralities: 5 Chain: "T" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "U" Number of atoms: 39 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 39 Unusual residues: {'BMA': 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: "V" Number of atoms: 39 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 39 Unusual residues: {'BMA': 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: "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: 39 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 39 Unusual residues: {'BMA': 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: "B" Number of atoms: 56 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 56 Unusual residues: {'NAG': 4} Classifications: {'undetermined': 4} Link IDs: {None: 3} Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 8 Unresolved non-hydrogen dihedrals: 12 Unresolved non-hydrogen chiralities: 4 Chain: "C" Number of atoms: 42 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 42 Unusual residues: {'NAG': 3} 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: 70 Number of conformers: 1 Conformer: "" Number of residues, atoms: 5, 70 Unusual residues: {'NAG': 5} Classifications: {'undetermined': 5} Link IDs: {None: 4} Unresolved non-hydrogen bonds: 5 Unresolved non-hydrogen angles: 10 Unresolved non-hydrogen dihedrals: 15 Unresolved non-hydrogen chiralities: 5 Time building chain proxies: 13.19, per 1000 atoms: 0.51 Number of scatterers: 25995 At special positions: 0 Unit cell: (148.32, 148.32, 186.43, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 4 Type Number sf(0) S 138 16.00 O 5131 8.00 N 4189 7.00 C 16537 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=45, symmetry=0 Simple disulfide: pdb=" SG CYS B 19 " - pdb=" SG CYS B 133 " distance=2.04 Simple disulfide: pdb=" SG CYS B 128 " - pdb=" SG CYS B 159 " distance=2.03 Simple disulfide: pdb=" SG CYS B 278 " - pdb=" SG CYS B 288 " distance=2.03 Simple disulfide: pdb=" SG CYS B 323 " - pdb=" SG CYS B 348 " distance=2.03 Simple disulfide: pdb=" SG CYS B 366 " - pdb=" SG CYS B 419 " distance=2.03 Simple disulfide: pdb=" SG CYS B 378 " - pdb=" SG CYS B 511 " distance=2.03 Simple disulfide: pdb=" SG CYS B 467 " - pdb=" SG CYS B 474 " distance=2.03 Simple disulfide: pdb=" SG CYS B 524 " - pdb=" SG CYS B 576 " distance=2.02 Simple disulfide: pdb=" SG CYS B 603 " - pdb=" SG CYS B 635 " distance=2.03 Simple disulfide: pdb=" SG CYS B 648 " - pdb=" SG CYS B 657 " distance=2.03 Simple disulfide: pdb=" SG CYS B 720 " - pdb=" SG CYS B 742 " distance=2.03 Simple disulfide: pdb=" SG CYS B 725 " - pdb=" SG CYS B 731 " distance=2.02 Simple disulfide: pdb=" SG CYS B 822 " - pdb=" SG CYS B 833 " distance=2.03 Simple disulfide: pdb=" SG CYS B1014 " - pdb=" SG CYS B1025 " distance=2.03 Simple disulfide: pdb=" SG CYS B1064 " - pdb=" SG CYS B1108 " distance=2.03 Simple disulfide: pdb=" SG CYS C 19 " - pdb=" SG CYS C 133 " distance=2.03 Simple disulfide: pdb=" SG CYS C 128 " - pdb=" SG CYS C 159 " distance=2.03 Simple disulfide: pdb=" SG CYS C 278 " - pdb=" SG CYS C 288 " distance=2.03 Simple disulfide: pdb=" SG CYS C 323 " - pdb=" SG CYS C 348 " distance=2.03 Simple disulfide: pdb=" SG CYS C 366 " - pdb=" SG CYS C 419 " distance=2.03 Simple disulfide: pdb=" SG CYS C 378 " - pdb=" SG CYS C 511 " distance=2.03 Simple disulfide: pdb=" SG CYS C 467 " - pdb=" SG CYS C 474 " distance=2.03 Simple disulfide: pdb=" SG CYS C 524 " - pdb=" SG CYS C 576 " distance=2.03 Simple disulfide: pdb=" SG CYS C 603 " - pdb=" SG CYS C 635 " distance=2.02 Simple disulfide: pdb=" SG CYS C 648 " - pdb=" SG CYS C 657 " distance=2.03 Simple disulfide: pdb=" SG CYS C 720 " - pdb=" SG CYS C 742 " distance=2.03 Simple disulfide: pdb=" SG CYS C 725 " - pdb=" SG CYS C 731 " distance=2.03 Simple disulfide: pdb=" SG CYS C 822 " - pdb=" SG CYS C 833 " distance=2.03 Simple disulfide: pdb=" SG CYS C1014 " - pdb=" SG CYS C1025 " distance=2.02 Simple disulfide: pdb=" SG CYS C1064 " - pdb=" SG CYS C1108 " distance=2.03 Simple disulfide: pdb=" SG CYS A 19 " - pdb=" SG CYS A 133 " distance=2.04 Simple disulfide: pdb=" SG CYS A 128 " - pdb=" SG CYS A 159 " distance=2.03 Simple disulfide: pdb=" SG CYS A 278 " - pdb=" SG CYS A 288 " distance=2.03 Simple disulfide: pdb=" SG CYS A 323 " - pdb=" SG CYS A 348 " distance=2.03 Simple disulfide: pdb=" SG CYS A 366 " - pdb=" SG CYS A 419 " distance=2.03 Simple disulfide: pdb=" SG CYS A 378 " - pdb=" SG CYS A 511 " distance=2.03 Simple disulfide: pdb=" SG CYS A 467 " - pdb=" SG CYS A 474 " distance=2.03 Simple disulfide: pdb=" SG CYS A 524 " - pdb=" SG CYS A 576 " distance=2.02 Simple disulfide: pdb=" SG CYS A 603 " - pdb=" SG CYS A 635 " distance=2.03 Simple disulfide: pdb=" SG CYS A 648 " - pdb=" SG CYS A 657 " distance=2.03 Simple disulfide: pdb=" SG CYS A 720 " - pdb=" SG CYS A 742 " distance=2.03 Simple disulfide: pdb=" SG CYS A 725 " - pdb=" SG CYS A 731 " distance=2.03 Simple disulfide: pdb=" SG CYS A 822 " - pdb=" SG CYS A 833 " distance=2.03 Simple disulfide: pdb=" SG CYS A1014 " - pdb=" SG CYS A1025 " distance=2.03 Simple disulfide: pdb=" SG CYS A1064 " - pdb=" SG CYS A1108 " distance=2.03 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.50 Amino acid : False - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Links applied ALPHA1-3 " BMA G 3 " - " MAN G 4 " " BMA H 3 " - " MAN H 4 " " BMA N 3 " - " MAN N 4 " " BMA O 3 " - " MAN O 4 " " BMA P 3 " - " MAN P 4 " " BMA S 3 " - " MAN S 4 " ALPHA1-6 " BMA G 3 " - " MAN G 5 " " BMA H 3 " - " MAN H 5 " " BMA S 3 " - " MAN S 5 " BETA1-4 " NAG D 1 " - " NAG D 2 " " NAG E 1 " - " NAG E 2 " " NAG E 2 " - " BMA E 3 " " NAG F 1 " - " NAG F 2 " " NAG G 1 " - " NAG G 2 " " NAG G 2 " - " BMA G 3 " " NAG H 1 " - " NAG H 2 " " NAG H 2 " - " BMA H 3 " " 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 L 2 " - " BMA L 3 " " NAG M 1 " - " NAG M 2 " " NAG N 1 " - " NAG N 2 " " NAG N 2 " - " BMA N 3 " " NAG O 1 " - " NAG O 2 " " NAG O 2 " - " BMA O 3 " " NAG P 1 " - " NAG P 2 " " NAG P 2 " - " BMA P 3 " " NAG Q 1 " - " NAG Q 2 " " NAG Q 2 " - " BMA Q 3 " " NAG R 1 " - " NAG R 2 " " NAG S 1 " - " NAG S 2 " " NAG S 2 " - " BMA S 3 " " NAG T 1 " - " NAG T 2 " " NAG U 1 " - " NAG U 2 " " NAG U 2 " - " BMA U 3 " " NAG V 1 " - " NAG V 2 " " NAG V 2 " - " BMA V 3 " " NAG W 1 " - " NAG W 2 " " NAG X 1 " - " NAG X 2 " " NAG X 2 " - " BMA X 3 " NAG-ASN " NAG A1301 " - " ASN A 65 " " NAG A1307 " - " ASN A 589 " " NAG A1316 " - " ASN A1056 " " NAG A1317 " - " ASN A1116 " " NAG A1323 " - " ASN A 691 " " NAG B1301 " - " ASN B1056 " " NAG B1302 " - " ASN B 65 " " NAG B1322 " - " ASN B1116 " " NAG B1323 " - " ASN B 691 " " NAG C1308 " - " ASN C 589 " " NAG C1321 " - " ASN C1056 " " NAG C1327 " - " ASN C 691 " " NAG D 1 " - " ASN B 269 " " NAG E 1 " - " ASN B 318 " " NAG F 1 " - " ASN B 589 " " NAG G 1 " - " ASN B 699 " " NAG H 1 " - " ASN B 783 " " NAG I 1 " - " ASN B1080 " " NAG J 1 " - " ASN B 602 " " NAG K 1 " - " ASN C 65 " " NAG L 1 " - " ASN C 269 " " NAG M 1 " - " ASN C 318 " " NAG N 1 " - " ASN C 602 " " NAG O 1 " - " ASN C 699 " " NAG P 1 " - " ASN C 783 " " NAG Q 1 " - " ASN C1080 " " NAG R 1 " - " ASN C1116 " " NAG S 1 " - " ASN A 269 " " NAG T 1 " - " ASN A 602 " " NAG U 1 " - " ASN A 699 " " NAG V 1 " - " ASN A 783 " " NAG W 1 " - " ASN A1080 " " NAG X 1 " - " ASN A 318 " Time building additional restraints: 11.17 Conformation dependent library (CDL) restraints added in 4.6 seconds 6320 Ramachandran restraints generated. 3160 Oldfield, 0 Emsley, 3160 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 6000 Finding SS restraints... Secondary structure from input PDB file: 57 helices and 52 sheets defined 22.3% alpha, 31.2% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 3.41 Creating SS restraints... Processing helix chain 'B' and resid 281 through 291 Processing helix chain 'B' and resid 352 through 357 removed outlier: 4.155A pdb=" N TYR B 356 " --> pdb=" O TYR B 352 " (cutoff:3.500A) Processing helix chain 'B' and resid 372 through 377 removed outlier: 3.932A pdb=" N ASP B 376 " --> pdb=" O THR B 372 " (cutoff:3.500A) removed outlier: 3.711A pdb=" N LEU B 377 " --> pdb=" O LYS B 373 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 372 through 377' Processing helix chain 'B' and resid 392 through 394 No H-bonds generated for 'chain 'B' and resid 392 through 394' Processing helix chain 'B' and resid 404 through 409 Processing helix chain 'B' and resid 603 through 612 removed outlier: 3.650A pdb=" N SER B 607 " --> pdb=" O CYS B 603 " (cutoff:3.500A) removed outlier: 3.777A pdb=" N HIS B 611 " --> pdb=" O SER B 607 " (cutoff:3.500A) Processing helix chain 'B' and resid 719 through 724 Processing helix chain 'B' and resid 728 through 736 removed outlier: 3.735A pdb=" N ALA B 732 " --> pdb=" O SER B 728 " (cutoff:3.500A) removed outlier: 3.997A pdb=" N LEU B 734 " --> pdb=" O GLU B 730 " (cutoff:3.500A) Processing helix chain 'B' and resid 737 through 739 No H-bonds generated for 'chain 'B' and resid 737 through 739' Processing helix chain 'B' and resid 743 through 765 removed outlier: 4.045A pdb=" N ALA B 748 " --> pdb=" O GLN B 744 " (cutoff:3.500A) removed outlier: 3.930A pdb=" N LEU B 749 " --> pdb=" O LEU B 745 " (cutoff:3.500A) removed outlier: 4.286A pdb=" N GLU B 755 " --> pdb=" O GLY B 751 " (cutoff:3.500A) removed outlier: 4.055A pdb=" N ASP B 757 " --> pdb=" O ALA B 753 " (cutoff:3.500A) removed outlier: 3.761A pdb=" N ARG B 758 " --> pdb=" O ALA B 754 " (cutoff:3.500A) Processing helix chain 'B' and resid 798 through 807 removed outlier: 3.513A pdb=" N ASN B 806 " --> pdb=" O ASP B 802 " (cutoff:3.500A) removed outlier: 3.964A pdb=" N LYS B 807 " --> pdb=" O LEU B 803 " (cutoff:3.500A) Processing helix chain 'B' and resid 848 through 864 Processing helix chain 'B' and resid 866 through 870 removed outlier: 4.196A pdb=" N THR B 869 " --> pdb=" O ALA B 866 " (cutoff:3.500A) Processing helix chain 'B' and resid 879 through 891 removed outlier: 3.700A pdb=" N TYR B 886 " --> pdb=" O MET B 882 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N ARG B 887 " --> pdb=" O GLN B 883 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N ASN B 889 " --> pdb=" O ALA B 885 " (cutoff:3.500A) removed outlier: 3.798A pdb=" N ILE B 891 " --> pdb=" O ARG B 887 " (cutoff:3.500A) Processing helix chain 'B' and resid 895 through 900 Processing helix chain 'B' and resid 901 through 923 removed outlier: 3.550A pdb=" N ALA B 906 " --> pdb=" O GLN B 902 " (cutoff:3.500A) removed outlier: 3.603A pdb=" N THR B 921 " --> pdb=" O GLN B 917 " (cutoff:3.500A) removed outlier: 3.715A pdb=" N THR B 923 " --> pdb=" O SER B 919 " (cutoff:3.500A) Processing helix chain 'B' and resid 927 through 946 removed outlier: 3.774A pdb=" N VAL B 933 " --> pdb=" O LYS B 929 " (cutoff:3.500A) removed outlier: 3.772A pdb=" N ALA B 940 " --> pdb=" O GLN B 936 " (cutoff:3.500A) removed outlier: 3.550A pdb=" N LEU B 941 " --> pdb=" O ASN B 937 " (cutoff:3.500A) Processing helix chain 'B' and resid 958 through 966 removed outlier: 3.650A pdb=" N ILE B 962 " --> pdb=" O VAL B 958 " (cutoff:3.500A) Processing helix chain 'B' and resid 970 through 1016 removed outlier: 3.703A pdb=" N GLN B 984 " --> pdb=" O THR B 980 " (cutoff:3.500A) removed outlier: 3.998A pdb=" N SER B 985 " --> pdb=" O GLY B 981 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N ALA B 998 " --> pdb=" O LEU B 994 " (cutoff:3.500A) removed outlier: 4.163A pdb=" N CYS B1014 " --> pdb=" O LYS B1010 " (cutoff:3.500A) Processing helix chain 'C' and resid 281 through 291 removed outlier: 3.882A pdb=" N LEU C 286 " --> pdb=" O PRO C 282 " (cutoff:3.500A) Processing helix chain 'C' and resid 325 through 330 Processing helix chain 'C' and resid 352 through 357 Processing helix chain 'C' and resid 390 through 395 removed outlier: 4.267A pdb=" N ARG C 395 " --> pdb=" O GLY C 391 " (cutoff:3.500A) Processing helix chain 'C' and resid 425 through 430 removed outlier: 3.710A pdb=" N ALA C 430 " --> pdb=" O ARG C 426 " (cutoff:3.500A) Processing helix chain 'C' and resid 488 through 492 Processing helix chain 'C' and resid 602 through 612 removed outlier: 3.554A pdb=" N VAL C 606 " --> pdb=" O ASN C 602 " (cutoff:3.500A) Processing helix chain 'C' and resid 719 through 725 removed outlier: 3.597A pdb=" N ILE C 724 " --> pdb=" O CYS C 720 " (cutoff:3.500A) Processing helix chain 'C' and resid 728 through 734 removed outlier: 4.095A pdb=" N LEU C 734 " --> pdb=" O GLU C 730 " (cutoff:3.500A) Processing helix chain 'C' and resid 735 through 739 Processing helix chain 'C' and resid 740 through 765 removed outlier: 3.737A pdb=" N GLN C 744 " --> pdb=" O SER C 740 " (cutoff:3.500A) removed outlier: 3.567A pdb=" N LEU C 745 " --> pdb=" O PHE C 741 " (cutoff:3.500A) removed outlier: 4.007A pdb=" N THR C 760 " --> pdb=" O GLN C 756 " (cutoff:3.500A) Processing helix chain 'C' and resid 798 through 807 removed outlier: 3.732A pdb=" N LEU C 804 " --> pdb=" O ILE C 800 " (cutoff:3.500A) Processing helix chain 'C' and resid 848 through 864 removed outlier: 3.620A pdb=" N ALA C 853 " --> pdb=" O ASP C 849 " (cutoff:3.500A) Processing helix chain 'C' and resid 868 through 873 removed outlier: 3.877A pdb=" N ALA C 872 " --> pdb=" O TRP C 868 " (cutoff:3.500A) Processing helix chain 'C' and resid 879 through 892 Processing helix chain 'C' and resid 895 through 901 Processing helix chain 'C' and resid 903 through 922 removed outlier: 3.733A pdb=" N GLN C 908 " --> pdb=" O GLN C 904 " (cutoff:3.500A) removed outlier: 3.862A pdb=" N PHE C 909 " --> pdb=" O ILE C 905 " (cutoff:3.500A) removed outlier: 4.234A pdb=" N ASN C 910 " --> pdb=" O ALA C 906 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N SER C 914 " --> pdb=" O ASN C 910 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N GLN C 917 " --> pdb=" O ILE C 913 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N SER C 919 " --> pdb=" O GLN C 915 " (cutoff:3.500A) Processing helix chain 'C' and resid 927 through 947 removed outlier: 3.579A pdb=" N GLN C 931 " --> pdb=" O LEU C 927 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N VAL C 933 " --> pdb=" O LYS C 929 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N VAL C 934 " --> pdb=" O LEU C 930 " (cutoff:3.500A) Processing helix chain 'C' and resid 959 through 964 Processing helix chain 'C' and resid 967 through 1015 removed outlier: 3.513A pdb=" N GLU C 972 " --> pdb=" O PRO C 968 " (cutoff:3.500A) removed outlier: 3.775A pdb=" N SER C 985 " --> pdb=" O GLY C 981 " (cutoff:3.500A) removed outlier: 3.671A pdb=" N THR C 991 " --> pdb=" O GLN C 987 " (cutoff:3.500A) removed outlier: 3.961A pdb=" N ARG C 996 " --> pdb=" O GLN C 992 " (cutoff:3.500A) removed outlier: 3.667A pdb=" N LEU C1006 " --> pdb=" O ALA C1002 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N ALA C1008 " --> pdb=" O ALA C1004 " (cutoff:3.500A) Processing helix chain 'A' and resid 281 through 291 removed outlier: 3.505A pdb=" N GLU A 285 " --> pdb=" O ASN A 281 " (cutoff:3.500A) removed outlier: 3.735A pdb=" N LEU A 286 " --> pdb=" O PRO A 282 " (cutoff:3.500A) Processing helix chain 'A' and resid 371 through 375 removed outlier: 3.775A pdb=" N ASN A 375 " --> pdb=" O THR A 372 " (cutoff:3.500A) Processing helix chain 'A' and resid 403 through 409 removed outlier: 3.804A pdb=" N ASP A 407 " --> pdb=" O GLY A 403 " (cutoff:3.500A) removed outlier: 3.868A pdb=" N TYR A 408 " --> pdb=" O VAL A 404 " (cutoff:3.500A) Processing helix chain 'A' and resid 488 through 492 removed outlier: 3.831A pdb=" N TYR A 491 " --> pdb=" O GLY A 488 " (cutoff:3.500A) Processing helix chain 'A' and resid 603 through 613 removed outlier: 3.814A pdb=" N THR A 608 " --> pdb=" O THR A 604 " (cutoff:3.500A) removed outlier: 3.988A pdb=" N ALA A 609 " --> pdb=" O ASP A 605 " (cutoff:3.500A) removed outlier: 3.599A pdb=" N HIS A 611 " --> pdb=" O SER A 607 " (cutoff:3.500A) Processing helix chain 'A' and resid 719 through 725 removed outlier: 3.792A pdb=" N ILE A 724 " --> pdb=" O CYS A 720 " (cutoff:3.500A) Processing helix chain 'A' and resid 728 through 736 removed outlier: 4.082A pdb=" N ALA A 732 " --> pdb=" O SER A 728 " (cutoff:3.500A) removed outlier: 3.668A pdb=" N LEU A 734 " --> pdb=" O GLU A 730 " (cutoff:3.500A) removed outlier: 3.589A pdb=" N LEU A 736 " --> pdb=" O ALA A 732 " (cutoff:3.500A) Processing helix chain 'A' and resid 740 through 764 removed outlier: 3.546A pdb=" N LEU A 749 " --> pdb=" O LEU A 745 " (cutoff:3.500A) removed outlier: 3.680A pdb=" N GLU A 755 " --> pdb=" O GLY A 751 " (cutoff:3.500A) removed outlier: 3.903A pdb=" N THR A 760 " --> pdb=" O GLN A 756 " (cutoff:3.500A) removed outlier: 3.628A pdb=" N ARG A 761 " --> pdb=" O ASP A 757 " (cutoff:3.500A) removed outlier: 3.670A pdb=" N VAL A 763 " --> pdb=" O ASN A 759 " (cutoff:3.500A) Processing helix chain 'A' and resid 798 through 807 removed outlier: 3.547A pdb=" N PHE A 805 " --> pdb=" O GLU A 801 " (cutoff:3.500A) Processing helix chain 'A' and resid 848 through 867 removed outlier: 3.523A pdb=" N THR A 865 " --> pdb=" O SER A 861 " (cutoff:3.500A) Processing helix chain 'A' and resid 868 through 871 removed outlier: 4.343A pdb=" N GLY A 871 " --> pdb=" O TRP A 868 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 868 through 871' Processing helix chain 'A' and resid 879 through 892 removed outlier: 3.741A pdb=" N GLN A 883 " --> pdb=" O PRO A 879 " (cutoff:3.500A) removed outlier: 3.773A pdb=" N GLY A 890 " --> pdb=" O TYR A 886 " (cutoff:3.500A) removed outlier: 3.710A pdb=" N ILE A 891 " --> pdb=" O ARG A 887 " (cutoff:3.500A) Processing helix chain 'A' and resid 895 through 901 removed outlier: 4.052A pdb=" N TYR A 899 " --> pdb=" O GLN A 895 " (cutoff:3.500A) Processing helix chain 'A' and resid 901 through 922 removed outlier: 3.567A pdb=" N LYS A 911 " --> pdb=" O ASN A 907 " (cutoff:3.500A) removed outlier: 3.783A pdb=" N ALA A 912 " --> pdb=" O GLN A 908 " (cutoff:3.500A) removed outlier: 3.792A pdb=" N ILE A 913 " --> pdb=" O PHE A 909 " (cutoff:3.500A) removed outlier: 3.674A pdb=" N SER A 914 " --> pdb=" O ASN A 910 " (cutoff:3.500A) Processing helix chain 'A' and resid 927 through 947 removed outlier: 4.256A pdb=" N VAL A 933 " --> pdb=" O LYS A 929 " (cutoff:3.500A) Processing helix chain 'A' and resid 948 through 950 No H-bonds generated for 'chain 'A' and resid 948 through 950' Processing helix chain 'A' and resid 958 through 963 removed outlier: 3.657A pdb=" N ILE A 962 " --> pdb=" O VAL A 958 " (cutoff:3.500A) Processing helix chain 'A' and resid 967 through 1013 removed outlier: 3.555A pdb=" N GLU A 972 " --> pdb=" O PRO A 968 " (cutoff:3.500A) removed outlier: 4.070A pdb=" N VAL A 973 " --> pdb=" O PRO A 969 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N GLN A 974 " --> pdb=" O GLU A 970 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N SER A 985 " --> pdb=" O GLY A 981 " (cutoff:3.500A) removed outlier: 3.762A pdb=" N THR A 988 " --> pdb=" O GLN A 984 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N GLU A1013 " --> pdb=" O THR A1009 " (cutoff:3.500A) Processing sheet with id=AA1, first strand: chain 'B' and resid 31 through 34 removed outlier: 9.288A pdb=" N ASN B 65 " --> pdb=" O TYR B 256 " (cutoff:3.500A) removed outlier: 6.530A pdb=" N TYR B 256 " --> pdb=" O ASN B 65 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N ALA B 250 " --> pdb=" O THR B 71 " (cutoff:3.500A) removed outlier: 4.262A pdb=" N ALA B 251 " --> pdb=" O THR B 92 " (cutoff:3.500A) removed outlier: 3.746A pdb=" N THR B 92 " --> pdb=" O ALA B 251 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N ILE B 87 " --> pdb=" O PHE B 187 " (cutoff:3.500A) removed outlier: 4.029A pdb=" N LYS B 180 " --> pdb=" O ILE B 203 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'B' and resid 31 through 34 removed outlier: 9.288A pdb=" N ASN B 65 " --> pdb=" O TYR B 256 " (cutoff:3.500A) removed outlier: 6.530A pdb=" N TYR B 256 " --> pdb=" O ASN B 65 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N ALA B 250 " --> pdb=" O THR B 71 " (cutoff:3.500A) removed outlier: 4.262A pdb=" N ALA B 251 " --> pdb=" O THR B 92 " (cutoff:3.500A) removed outlier: 3.746A pdb=" N THR B 92 " --> pdb=" O ALA B 251 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N ILE B 87 " --> pdb=" O PHE B 187 " (cutoff:3.500A) removed outlier: 4.029A pdb=" N LYS B 180 " --> pdb=" O ILE B 203 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'B' and resid 46 through 47 removed outlier: 6.262A pdb=" N PHE B 47 " --> pdb=" O ARG A 553 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'B' and resid 51 through 56 removed outlier: 3.812A pdb=" N THR B 51 " --> pdb=" O TYR B 266 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N TYR B 266 " --> pdb=" O THR B 51 " (cutoff:3.500A) removed outlier: 3.999A pdb=" N ASP B 274 " --> pdb=" O LYS B 265 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'B' and resid 80 through 82 removed outlier: 4.008A pdb=" N GLY B 104 " --> pdb=" O ASN B 230 " (cutoff:3.500A) removed outlier: 3.991A pdb=" N GLY B 100 " --> pdb=" O ILE B 234 " (cutoff:3.500A) removed outlier: 6.700A pdb=" N THR B 236 " --> pdb=" O VAL B 98 " (cutoff:3.500A) removed outlier: 6.633A pdb=" N VAL B 98 " --> pdb=" O THR B 236 " (cutoff:3.500A) removed outlier: 5.978A pdb=" N ARG B 99 " --> pdb=" O ASN B 118 " (cutoff:3.500A) removed outlier: 5.180A pdb=" N VAL B 123 " --> pdb=" O SER B 165 " (cutoff:3.500A) removed outlier: 4.020A pdb=" N PHE B 161 " --> pdb=" O ALA B 127 " (cutoff:3.500A) removed outlier: 7.704A pdb=" N ASN B 129 " --> pdb=" O CYS B 159 " (cutoff:3.500A) removed outlier: 7.120A pdb=" N CYS B 159 " --> pdb=" O ASN B 129 " (cutoff:3.500A) removed outlier: 7.908A pdb=" N GLU B 131 " --> pdb=" O PHE B 157 " (cutoff:3.500A) removed outlier: 9.162A pdb=" N PHE B 157 " --> pdb=" O GLU B 131 " (cutoff:3.500A) removed outlier: 8.617A pdb=" N CYS B 133 " --> pdb=" O ASN B 155 " (cutoff:3.500A) removed outlier: 11.057A pdb=" N ASN B 155 " --> pdb=" O CYS B 133 " (cutoff:3.500A) removed outlier: 11.418A pdb=" N ASN B 135 " --> pdb=" O PHE B 153 " (cutoff:3.500A) removed outlier: 9.109A pdb=" N PHE B 153 " --> pdb=" O ASN B 135 " (cutoff:3.500A) removed outlier: 3.908A pdb=" N HIS B 149 " --> pdb=" O ALA B 139 " (cutoff:3.500A) removed outlier: 7.531A pdb=" N SER B 141 " --> pdb=" O GLN B 147 " (cutoff:3.500A) removed outlier: 6.272A pdb=" N GLN B 147 " --> pdb=" O SER B 141 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'B' and resid 80 through 82 removed outlier: 15.087A pdb=" N PHE B 231 " --> pdb=" O LEU B 132 " (cutoff:3.500A) removed outlier: 12.850A pdb=" N ASP B 134 " --> pdb=" O PHE B 231 " (cutoff:3.500A) removed outlier: 9.595A pdb=" N ALA B 233 " --> pdb=" O ASP B 134 " (cutoff:3.500A) removed outlier: 4.802A pdb=" N LEU B 235 " --> pdb=" O PRO B 136 " (cutoff:3.500A) removed outlier: 5.180A pdb=" N VAL B 123 " --> pdb=" O SER B 165 " (cutoff:3.500A) removed outlier: 4.020A pdb=" N PHE B 161 " --> pdb=" O ALA B 127 " (cutoff:3.500A) removed outlier: 7.704A pdb=" N ASN B 129 " --> pdb=" O CYS B 159 " (cutoff:3.500A) removed outlier: 7.120A pdb=" N CYS B 159 " --> pdb=" O ASN B 129 " (cutoff:3.500A) removed outlier: 7.908A pdb=" N GLU B 131 " --> pdb=" O PHE B 157 " (cutoff:3.500A) removed outlier: 9.162A pdb=" N PHE B 157 " --> pdb=" O GLU B 131 " (cutoff:3.500A) removed outlier: 8.617A pdb=" N CYS B 133 " --> pdb=" O ASN B 155 " (cutoff:3.500A) removed outlier: 11.057A pdb=" N ASN B 155 " --> pdb=" O CYS B 133 " (cutoff:3.500A) removed outlier: 11.418A pdb=" N ASN B 135 " --> pdb=" O PHE B 153 " (cutoff:3.500A) removed outlier: 9.109A pdb=" N PHE B 153 " --> pdb=" O ASN B 135 " (cutoff:3.500A) removed outlier: 3.908A pdb=" N HIS B 149 " --> pdb=" O ALA B 139 " (cutoff:3.500A) removed outlier: 7.531A pdb=" N SER B 141 " --> pdb=" O GLN B 147 " (cutoff:3.500A) removed outlier: 6.272A pdb=" N GLN B 147 " --> pdb=" O SER B 141 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'B' and resid 615 through 616 removed outlier: 5.827A pdb=" N ILE B 299 " --> pdb=" O THR B 585 " (cutoff:3.500A) removed outlier: 7.397A pdb=" N THR B 585 " --> pdb=" O ILE B 299 " (cutoff:3.500A) removed outlier: 5.775A pdb=" N GLN B 301 " --> pdb=" O VAL B 583 " (cutoff:3.500A) removed outlier: 6.860A pdb=" N VAL B 583 " --> pdb=" O GLN B 301 " (cutoff:3.500A) removed outlier: 4.841A pdb=" N SER B 303 " --> pdb=" O VAL B 581 " (cutoff:3.500A) removed outlier: 3.981A pdb=" N VAL B 581 " --> pdb=" O SER B 303 " (cutoff:3.500A) removed outlier: 4.022A pdb=" N GLY B 579 " --> pdb=" O PHE B 305 " (cutoff:3.500A) removed outlier: 4.050A pdb=" N GLY B 580 " --> pdb=" O GLN B 599 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'B' and resid 312 through 315 removed outlier: 6.323A pdb=" N VAL B 313 " --> pdb=" O ASN B 528 " (cutoff:3.500A) removed outlier: 5.936A pdb=" N ASP B 560 " --> pdb=" O ILE B 573 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'B' and resid 344 through 345 removed outlier: 3.867A pdb=" N ILE B 345 " --> pdb=" O VAL B 382 " (cutoff:3.500A) removed outlier: 3.872A pdb=" N VAL B 382 " --> pdb=" O ILE B 345 " (cutoff:3.500A) removed outlier: 3.551A pdb=" N ASN B 381 " --> pdb=" O GLU B 502 " (cutoff:3.500A) removed outlier: 3.701A pdb=" N GLU B 502 " --> pdb=" O ASN B 381 " (cutoff:3.500A) No H-bonds generated for sheet with id=AA9 Processing sheet with id=AB1, first strand: chain 'B' and resid 348 through 349 removed outlier: 7.018A pdb=" N CYS B 348 " --> pdb=" O CYS B 511 " (cutoff:3.500A) No H-bonds generated for sheet with id=AB1 Processing sheet with id=AB2, first strand: chain 'B' and resid 365 through 366 removed outlier: 3.525A pdb=" N VAL B 497 " --> pdb=" O LEU B 421 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N PHE B 387 " --> pdb=" O VAL B 496 " (cutoff:3.500A) removed outlier: 3.802A pdb=" N VAL B 498 " --> pdb=" O ASP B 385 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N ASP B 385 " --> pdb=" O VAL B 498 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'B' and resid 439 through 441 Processing sheet with id=AB4, first strand: chain 'B' and resid 640 through 646 removed outlier: 6.315A pdb=" N GLU B 640 " --> pdb=" O ALA B 676 " (cutoff:3.500A) removed outlier: 8.679A pdb=" N THR B 678 " --> pdb=" O GLU B 640 " (cutoff:3.500A) removed outlier: 9.248A pdb=" N VAL B 642 " --> pdb=" O THR B 678 " (cutoff:3.500A) removed outlier: 3.729A pdb=" N TYR B 677 " --> pdb=" O CYS B 657 " (cutoff:3.500A) removed outlier: 3.840A pdb=" N CYS B 657 " --> pdb=" O TYR B 677 " (cutoff:3.500A) removed outlier: 6.805A pdb=" N ILE B 656 " --> pdb=" O ILE B 652 " (cutoff:3.500A) Processing sheet with id=AB5, first strand: chain 'B' and resid 684 through 685 Processing sheet with id=AB6, first strand: chain 'B' and resid 693 through 709 removed outlier: 6.801A pdb=" N THR B 693 " --> pdb=" O THR B1058 " (cutoff:3.500A) removed outlier: 6.524A pdb=" N THR B1058 " --> pdb=" O THR B 693 " (cutoff:3.500A) removed outlier: 6.532A pdb=" N ALA B 695 " --> pdb=" O ASN B1056 " (cutoff:3.500A) removed outlier: 6.897A pdb=" N ASN B1056 " --> pdb=" O ALA B 695 " (cutoff:3.500A) removed outlier: 6.127A pdb=" N GLU B1054 " --> pdb=" O PRO B 697 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N VAL B1050 " --> pdb=" O SER B 701 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N SER B 703 " --> pdb=" O THR B1048 " (cutoff:3.500A) removed outlier: 7.235A pdb=" N GLY B1041 " --> pdb=" O ALA B1037 " (cutoff:3.500A) removed outlier: 5.540A pdb=" N ALA B1037 " --> pdb=" O GLY B1041 " (cutoff:3.500A) removed outlier: 6.854A pdb=" N VAL B1043 " --> pdb=" O PRO B1035 " (cutoff:3.500A) removed outlier: 6.372A pdb=" N LEU B1045 " --> pdb=" O SER B1033 " (cutoff:3.500A) removed outlier: 4.426A pdb=" N SER B1033 " --> pdb=" O LEU B1045 " (cutoff:3.500A) removed outlier: 6.659A pdb=" N VAL B1047 " --> pdb=" O LEU B1031 " (cutoff:3.500A) Processing sheet with id=AB7, first strand: chain 'B' and resid 693 through 709 removed outlier: 6.801A pdb=" N THR B 693 " --> pdb=" O THR B1058 " (cutoff:3.500A) removed outlier: 6.524A pdb=" N THR B1058 " --> pdb=" O THR B 693 " (cutoff:3.500A) removed outlier: 6.532A pdb=" N ALA B 695 " --> pdb=" O ASN B1056 " (cutoff:3.500A) removed outlier: 6.897A pdb=" N ASN B1056 " --> pdb=" O ALA B 695 " (cutoff:3.500A) removed outlier: 6.127A pdb=" N GLU B1054 " --> pdb=" O PRO B 697 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N VAL B1050 " --> pdb=" O SER B 701 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N SER B 703 " --> pdb=" O THR B1048 " (cutoff:3.500A) removed outlier: 3.767A pdb=" N PHE B1077 " --> pdb=" O ALA B1060 " (cutoff:3.500A) Processing sheet with id=AB8, first strand: chain 'B' and resid 716 through 718 Processing sheet with id=AB9, first strand: chain 'B' and resid 769 through 771 Processing sheet with id=AC1, first strand: chain 'B' and resid 778 through 779 Processing sheet with id=AC2, first strand: chain 'B' and resid 1102 through 1107 removed outlier: 3.708A pdb=" N SER B1105 " --> pdb=" O ALA B1069 " (cutoff:3.500A) removed outlier: 5.101A pdb=" N ALA B1069 " --> pdb=" O SER B1105 " (cutoff:3.500A) Processing sheet with id=AC3, first strand: chain 'C' and resid 31 through 33 removed outlier: 3.746A pdb=" N THR C 31 " --> pdb=" O GLY C 68 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N THR C 67 " --> pdb=" O VAL C 254 " (cutoff:3.500A) removed outlier: 3.863A pdb=" N VAL C 254 " --> pdb=" O THR C 67 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N ALA C 251 " --> pdb=" O THR C 92 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N GLU C 93 " --> pdb=" O HIS C 181 " (cutoff:3.500A) removed outlier: 3.856A pdb=" N HIS C 181 " --> pdb=" O GLU C 93 " (cutoff:3.500A) removed outlier: 4.541A pdb=" N LYS C 180 " --> pdb=" O ILE C 203 " (cutoff:3.500A) removed outlier: 5.965A pdb=" N LEU C 194 " --> pdb=" O LYS C 221 " (cutoff:3.500A) removed outlier: 4.166A pdb=" N LYS C 221 " --> pdb=" O LEU C 194 " (cutoff:3.500A) removed outlier: 6.969A pdb=" N VAL C 196 " --> pdb=" O ILE C 219 " (cutoff:3.500A) removed outlier: 5.148A pdb=" N TYR C 200 " --> pdb=" O THR C 215 " (cutoff:3.500A) removed outlier: 7.131A pdb=" N THR C 215 " --> pdb=" O TYR C 200 " (cutoff:3.500A) removed outlier: 7.346A pdb=" N VAL C 40 " --> pdb=" O LEU C 216 " (cutoff:3.500A) Processing sheet with id=AC4, first strand: chain 'C' and resid 52 through 59 removed outlier: 7.697A pdb=" N THR C 261 " --> pdb=" O ASP C 277 " (cutoff:3.500A) removed outlier: 5.150A pdb=" N ASP C 277 " --> pdb=" O THR C 261 " (cutoff:3.500A) removed outlier: 6.762A pdb=" N MET C 263 " --> pdb=" O ALA C 275 " (cutoff:3.500A) removed outlier: 4.428A pdb=" N ALA C 275 " --> pdb=" O MET C 263 " (cutoff:3.500A) removed outlier: 6.631A pdb=" N LYS C 265 " --> pdb=" O THR C 273 " (cutoff:3.500A) Processing sheet with id=AC5, first strand: chain 'C' and resid 81 through 82 removed outlier: 3.588A pdb=" N VAL C 140 " --> pdb=" O ALA C 237 " (cutoff:3.500A) removed outlier: 3.852A pdb=" N HIS C 149 " --> pdb=" O ALA C 139 " (cutoff:3.500A) removed outlier: 7.619A pdb=" N SER C 141 " --> pdb=" O GLN C 147 " (cutoff:3.500A) removed outlier: 6.867A pdb=" N GLN C 147 " --> pdb=" O SER C 141 " (cutoff:3.500A) Processing sheet with id=AC6, first strand: chain 'C' and resid 81 through 82 removed outlier: 3.700A pdb=" N ARG C 232 " --> pdb=" O VAL C 102 " (cutoff:3.500A) removed outlier: 6.593A pdb=" N THR C 236 " --> pdb=" O VAL C 98 " (cutoff:3.500A) removed outlier: 6.315A pdb=" N VAL C 98 " --> pdb=" O THR C 236 " (cutoff:3.500A) removed outlier: 6.187A pdb=" N ARG C 99 " --> pdb=" O ASN C 118 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N PHE C 161 " --> pdb=" O ALA C 127 " (cutoff:3.500A) removed outlier: 7.305A pdb=" N ASN C 129 " --> pdb=" O CYS C 159 " (cutoff:3.500A) removed outlier: 7.137A pdb=" N CYS C 159 " --> pdb=" O ASN C 129 " (cutoff:3.500A) Processing sheet with id=AC7, first strand: chain 'C' and resid 615 through 616 removed outlier: 3.888A pdb=" N VAL C 581 " --> pdb=" O THR C 302 " (cutoff:3.500A) removed outlier: 4.879A pdb=" N ASN C 304 " --> pdb=" O GLY C 579 " (cutoff:3.500A) removed outlier: 6.933A pdb=" N GLY C 579 " --> pdb=" O ASN C 304 " (cutoff:3.500A) removed outlier: 4.642A pdb=" N GLY C 580 " --> pdb=" O GLN C 599 " (cutoff:3.500A) removed outlier: 3.597A pdb=" N SER C 582 " --> pdb=" O LEU C 597 " (cutoff:3.500A) Processing sheet with id=AC8, first strand: chain 'C' and resid 312 through 314 removed outlier: 6.559A pdb=" N VAL C 313 " --> pdb=" O ASN C 528 " (cutoff:3.500A) removed outlier: 3.731A pdb=" N GLY C 534 " --> pdb=" O PHE C 527 " (cutoff:3.500A) removed outlier: 3.781A pdb=" N SER C 574 " --> pdb=" O VAL C 537 " (cutoff:3.500A) removed outlier: 3.704A pdb=" N THR C 539 " --> pdb=" O ASP C 572 " (cutoff:3.500A) removed outlier: 5.305A pdb=" N ASP C 560 " --> pdb=" O ILE C 573 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N SER C 561 " --> pdb=" O GLY C 552 " (cutoff:3.500A) Processing sheet with id=AC9, first strand: chain 'C' and resid 344 through 345 removed outlier: 3.563A pdb=" N VAL C 382 " --> pdb=" O ILE C 345 " (cutoff:3.500A) Processing sheet with id=AD1, first strand: chain 'C' and resid 365 through 366 removed outlier: 3.698A pdb=" N TRP C 423 " --> pdb=" O ARG C 495 " (cutoff:3.500A) removed outlier: 3.857A pdb=" N ARG C 495 " --> pdb=" O TRP C 423 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N TYR C 494 " --> pdb=" O VAL C 389 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N PHE C 387 " --> pdb=" O VAL C 496 " (cutoff:3.500A) Processing sheet with id=AD2, first strand: chain 'C' and resid 439 through 441 Processing sheet with id=AD3, first strand: chain 'C' and resid 640 through 646 removed outlier: 4.525A pdb=" N THR C 678 " --> pdb=" O VAL C 642 " (cutoff:3.500A) removed outlier: 6.211A pdb=" N THR C 644 " --> pdb=" O THR C 678 " (cutoff:3.500A) removed outlier: 6.686A pdb=" N ILE C 656 " --> pdb=" O ILE C 652 " (cutoff:3.500A) Processing sheet with id=AD4, first strand: chain 'C' and resid 683 through 685 Processing sheet with id=AD5, first strand: chain 'C' and resid 693 through 709 removed outlier: 6.946A pdb=" N THR C 693 " --> pdb=" O THR C1058 " (cutoff:3.500A) removed outlier: 6.792A pdb=" N THR C1058 " --> pdb=" O THR C 693 " (cutoff:3.500A) removed outlier: 6.905A pdb=" N ALA C 695 " --> pdb=" O ASN C1056 " (cutoff:3.500A) removed outlier: 7.254A pdb=" N ASN C1056 " --> pdb=" O ALA C 695 " (cutoff:3.500A) removed outlier: 6.262A pdb=" N GLU C1054 " --> pdb=" O PRO C 697 " (cutoff:3.500A) removed outlier: 3.571A pdb=" N SER C 703 " --> pdb=" O THR C1048 " (cutoff:3.500A) removed outlier: 3.578A pdb=" N GLY C1041 " --> pdb=" O ALA C1038 " (cutoff:3.500A) removed outlier: 3.549A pdb=" N ALA C1038 " --> pdb=" O GLY C1041 " (cutoff:3.500A) Processing sheet with id=AD6, first strand: chain 'C' and resid 1030 through 1033 removed outlier: 7.114A pdb=" N VAL C1047 " --> pdb=" O LEU C1031 " (cutoff:3.500A) removed outlier: 4.470A pdb=" N SER C1033 " --> pdb=" O LEU C1045 " (cutoff:3.500A) removed outlier: 6.493A pdb=" N LEU C1045 " --> pdb=" O SER C1033 " (cutoff:3.500A) removed outlier: 4.187A pdb=" N PHE C1077 " --> pdb=" O ALA C1060 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N VAL C1076 " --> pdb=" O THR C1087 " (cutoff:3.500A) removed outlier: 3.749A pdb=" N THR C1087 " --> pdb=" O VAL C1076 " (cutoff:3.500A) Processing sheet with id=AD7, first strand: chain 'C' and resid 716 through 718 Processing sheet with id=AD8, first strand: chain 'C' and resid 821 through 823 Processing sheet with id=AD9, first strand: chain 'C' and resid 1063 through 1065 Processing sheet with id=AE1, first strand: chain 'A' and resid 31 through 33 removed outlier: 3.814A pdb=" N THR A 31 " --> pdb=" O GLY A 68 " (cutoff:3.500A) removed outlier: 3.876A pdb=" N ALA A 251 " --> pdb=" O THR A 92 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N PHE A 253 " --> pdb=" O ALA A 90 " (cutoff:3.500A) removed outlier: 3.744A pdb=" N ALA A 90 " --> pdb=" O PHE A 253 " (cutoff:3.500A) removed outlier: 5.968A pdb=" N LEU A 194 " --> pdb=" O LYS A 221 " (cutoff:3.500A) removed outlier: 4.518A pdb=" N LYS A 221 " --> pdb=" O LEU A 194 " (cutoff:3.500A) removed outlier: 7.053A pdb=" N VAL A 196 " --> pdb=" O ILE A 219 " (cutoff:3.500A) removed outlier: 5.758A pdb=" N TYR A 200 " --> pdb=" O THR A 215 " (cutoff:3.500A) removed outlier: 7.658A pdb=" N THR A 215 " --> pdb=" O TYR A 200 " (cutoff:3.500A) removed outlier: 6.799A pdb=" N VAL A 40 " --> pdb=" O LEU A 216 " (cutoff:3.500A) Processing sheet with id=AE2, first strand: chain 'A' and resid 52 through 59 removed outlier: 7.781A pdb=" N THR A 261 " --> pdb=" O ASP A 277 " (cutoff:3.500A) removed outlier: 5.415A pdb=" N ASP A 277 " --> pdb=" O THR A 261 " (cutoff:3.500A) removed outlier: 6.617A pdb=" N MET A 263 " --> pdb=" O ALA A 275 " (cutoff:3.500A) removed outlier: 4.459A pdb=" N ALA A 275 " --> pdb=" O MET A 263 " (cutoff:3.500A) removed outlier: 7.068A pdb=" N LYS A 265 " --> pdb=" O THR A 273 " (cutoff:3.500A) Processing sheet with id=AE3, first strand: chain 'A' and resid 81 through 82 removed outlier: 12.252A pdb=" N LEU A 132 " --> pdb=" O PHE A 231 " (cutoff:3.500A) removed outlier: 12.446A pdb=" N ALA A 233 " --> pdb=" O LEU A 132 " (cutoff:3.500A) removed outlier: 9.813A pdb=" N ASP A 134 " --> pdb=" O ALA A 233 " (cutoff:3.500A) removed outlier: 10.176A pdb=" N LEU A 235 " --> pdb=" O ASP A 134 " (cutoff:3.500A) removed outlier: 7.062A pdb=" N ALA A 237 " --> pdb=" O PRO A 136 " (cutoff:3.500A) removed outlier: 5.942A pdb=" N PHE A 138 " --> pdb=" O ALA A 237 " (cutoff:3.500A) removed outlier: 6.504A pdb=" N SER A 239 " --> pdb=" O PHE A 138 " (cutoff:3.500A) removed outlier: 5.835A pdb=" N VAL A 140 " --> pdb=" O SER A 239 " (cutoff:3.500A) removed outlier: 6.993A pdb=" N ASN A 135 " --> pdb=" O ILE A 152 " (cutoff:3.500A) removed outlier: 6.270A pdb=" N ILE A 152 " --> pdb=" O ASN A 135 " (cutoff:3.500A) removed outlier: 7.494A pdb=" N PHE A 137 " --> pdb=" O THR A 150 " (cutoff:3.500A) removed outlier: 5.254A pdb=" N THR A 150 " --> pdb=" O PHE A 137 " (cutoff:3.500A) removed outlier: 6.542A pdb=" N ALA A 139 " --> pdb=" O THR A 148 " (cutoff:3.500A) Processing sheet with id=AE4, first strand: chain 'A' and resid 81 through 82 Processing sheet with id=AE5, first strand: chain 'A' and resid 300 through 301 removed outlier: 3.587A pdb=" N TYR A 300 " --> pdb=" O VAL A 583 " (cutoff:3.500A) removed outlier: 3.567A pdb=" N VAL A 583 " --> pdb=" O TYR A 300 " (cutoff:3.500A) Processing sheet with id=AE6, first strand: chain 'A' and resid 578 through 579 Processing sheet with id=AE7, first strand: chain 'A' and resid 312 through 314 removed outlier: 6.366A pdb=" N VAL A 313 " --> pdb=" O ASN A 528 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N THR A 539 " --> pdb=" O ASP A 572 " (cutoff:3.500A) Processing sheet with id=AE8, first strand: chain 'A' and resid 341 through 344 removed outlier: 3.509A pdb=" N SER A 386 " --> pdb=" O GLU A 341 " (cutoff:3.500A) removed outlier: 3.643A pdb=" N LYS A 343 " --> pdb=" O ALA A 384 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N VAL A 497 " --> pdb=" O LEU A 421 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N LEU A 499 " --> pdb=" O CYS A 419 " (cutoff:3.500A) removed outlier: 5.534A pdb=" N CYS A 419 " --> pdb=" O LEU A 499 " (cutoff:3.500A) removed outlier: 3.643A pdb=" N LYS A 365 " --> pdb=" O VAL A 420 " (cutoff:3.500A) Processing sheet with id=AE9, first strand: chain 'A' and resid 348 through 349 removed outlier: 6.800A pdb=" N CYS A 348 " --> pdb=" O CYS A 511 " (cutoff:3.500A) No H-bonds generated for sheet with id=AE9 Processing sheet with id=AF1, first strand: chain 'A' and resid 439 through 441 Processing sheet with id=AF2, first strand: chain 'A' and resid 640 through 641 removed outlier: 6.217A pdb=" N GLU A 640 " --> pdb=" O ALA A 676 " (cutoff:3.500A) removed outlier: 8.672A pdb=" N THR A 678 " --> pdb=" O GLU A 640 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N TYR A 677 " --> pdb=" O CYS A 657 " (cutoff:3.500A) removed outlier: 6.939A pdb=" N ILE A 656 " --> pdb=" O ILE A 652 " (cutoff:3.500A) Processing sheet with id=AF3, first strand: chain 'A' and resid 693 through 710 removed outlier: 6.465A pdb=" N THR A 693 " --> pdb=" O THR A1058 " (cutoff:3.500A) removed outlier: 6.908A pdb=" N THR A1058 " --> pdb=" O THR A 693 " (cutoff:3.500A) removed outlier: 6.924A pdb=" N ALA A 695 " --> pdb=" O ASN A1056 " (cutoff:3.500A) removed outlier: 6.998A pdb=" N ASN A1056 " --> pdb=" O ALA A 695 " (cutoff:3.500A) removed outlier: 5.957A pdb=" N GLU A1054 " --> pdb=" O PRO A 697 " (cutoff:3.500A) removed outlier: 3.764A pdb=" N SER A 703 " --> pdb=" O THR A1048 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N GLU A 707 " --> pdb=" O PHE A1044 " (cutoff:3.500A) Processing sheet with id=AF4, first strand: chain 'A' and resid 1029 through 1033 removed outlier: 7.090A pdb=" N VAL A1047 " --> pdb=" O LEU A1031 " (cutoff:3.500A) removed outlier: 4.346A pdb=" N SER A1033 " --> pdb=" O LEU A1045 " (cutoff:3.500A) removed outlier: 6.311A pdb=" N LEU A1045 " --> pdb=" O SER A1033 " (cutoff:3.500A) removed outlier: 4.019A pdb=" N PHE A1077 " --> pdb=" O ALA A1060 " (cutoff:3.500A) Processing sheet with id=AF5, first strand: chain 'A' and resid 716 through 718 Processing sheet with id=AF6, first strand: chain 'A' and resid 778 through 779 Processing sheet with id=AF7, first strand: chain 'A' and resid 1103 through 1104 removed outlier: 6.720A pdb=" N ALA A1062 " --> pdb=" O ILE A1115 " (cutoff:3.500A) 897 hydrogen bonds defined for protein. 2466 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: 11.56 Time building geometry restraints manager: 12.07 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.22 - 1.34: 8128 1.34 - 1.47: 6944 1.47 - 1.59: 11334 1.59 - 1.72: 0 1.72 - 1.84: 186 Bond restraints: 26592 Sorted by residual: bond pdb=" C1 MAN P 4 " pdb=" O5 MAN P 4 " ideal model delta sigma weight residual 1.399 1.482 -0.083 2.00e-02 2.50e+03 1.73e+01 bond pdb=" C1 MAN P 4 " pdb=" C2 MAN P 4 " ideal model delta sigma weight residual 1.526 1.585 -0.059 2.00e-02 2.50e+03 8.72e+00 bond pdb=" C1 NAG S 2 " pdb=" O5 NAG S 2 " ideal model delta sigma weight residual 1.406 1.459 -0.053 2.00e-02 2.50e+03 6.97e+00 bond pdb=" C1 NAG T 2 " pdb=" O5 NAG T 2 " ideal model delta sigma weight residual 1.406 1.455 -0.049 2.00e-02 2.50e+03 6.08e+00 bond pdb=" C5 BMA N 3 " pdb=" O5 BMA N 3 " ideal model delta sigma weight residual 1.417 1.466 -0.049 2.00e-02 2.50e+03 5.99e+00 ... (remaining 26587 not shown) Histogram of bond angle deviations from ideal: 97.86 - 105.11: 531 105.11 - 112.35: 13576 112.35 - 119.59: 8482 119.59 - 126.84: 13332 126.84 - 134.08: 260 Bond angle restraints: 36181 Sorted by residual: angle pdb=" C PHE B 83 " pdb=" N LYS B 84 " pdb=" CA LYS B 84 " ideal model delta sigma weight residual 121.54 131.19 -9.65 1.91e+00 2.74e-01 2.55e+01 angle pdb=" C GLY A 625 " pdb=" N ASN A 626 " pdb=" CA ASN A 626 " ideal model delta sigma weight residual 121.54 130.14 -8.60 1.91e+00 2.74e-01 2.03e+01 angle pdb=" C THR B 106 " pdb=" N MET B 107 " pdb=" CA MET B 107 " ideal model delta sigma weight residual 121.54 129.99 -8.45 1.91e+00 2.74e-01 1.96e+01 angle pdb=" N GLY A 86 " pdb=" CA GLY A 86 " pdb=" C GLY A 86 " ideal model delta sigma weight residual 112.08 107.65 4.43 1.01e+00 9.80e-01 1.92e+01 angle pdb=" C ARG B 207 " pdb=" N ASP B 208 " pdb=" CA ASP B 208 " ideal model delta sigma weight residual 121.54 129.89 -8.35 1.91e+00 2.74e-01 1.91e+01 ... (remaining 36176 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 22.67: 16229 22.67 - 45.33: 348 45.33 - 68.00: 67 68.00 - 90.66: 79 90.66 - 113.33: 44 Dihedral angle restraints: 16767 sinusoidal: 7439 harmonic: 9328 Sorted by residual: dihedral pdb=" CB CYS A1014 " pdb=" SG CYS A1014 " pdb=" SG CYS A1025 " pdb=" CB CYS A1025 " ideal model delta sinusoidal sigma weight residual 93.00 177.81 -84.81 1 1.00e+01 1.00e-02 8.73e+01 dihedral pdb=" CB CYS C 323 " pdb=" SG CYS C 323 " pdb=" SG CYS C 348 " pdb=" CB CYS C 348 " ideal model delta sinusoidal sigma weight residual -86.00 -169.89 83.89 1 1.00e+01 1.00e-02 8.58e+01 dihedral pdb=" CB CYS B1014 " pdb=" SG CYS B1014 " pdb=" SG CYS B1025 " pdb=" CB CYS B1025 " ideal model delta sinusoidal sigma weight residual -86.00 -169.71 83.71 1 1.00e+01 1.00e-02 8.55e+01 ... (remaining 16764 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.095: 3910 0.095 - 0.190: 362 0.190 - 0.285: 24 0.285 - 0.380: 5 0.380 - 0.475: 4 Chirality restraints: 4305 Sorted by residual: chirality pdb=" C1 NAG O 1 " pdb=" ND2 ASN C 699 " pdb=" C2 NAG O 1 " pdb=" O5 NAG O 1 " both_signs ideal model delta sigma weight residual False -2.40 -1.93 -0.47 2.00e-01 2.50e+01 5.63e+00 chirality pdb=" C1 NAG R 1 " pdb=" ND2 ASN C1116 " pdb=" C2 NAG R 1 " pdb=" O5 NAG R 1 " both_signs ideal model delta sigma weight residual False -2.40 -1.95 -0.45 2.00e-01 2.50e+01 5.10e+00 chirality pdb=" CB ILE C 72 " pdb=" CA ILE C 72 " pdb=" CG1 ILE C 72 " pdb=" CG2 ILE C 72 " both_signs ideal model delta sigma weight residual False 2.64 2.22 0.42 2.00e-01 2.50e+01 4.47e+00 ... (remaining 4302 not shown) Planarity restraints: 4600 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C PRO B 968 " -0.058 5.00e-02 4.00e+02 8.64e-02 1.19e+01 pdb=" N PRO B 969 " 0.149 5.00e-02 4.00e+02 pdb=" CA PRO B 969 " -0.043 5.00e-02 4.00e+02 pdb=" CD PRO B 969 " -0.049 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C PRO A 968 " -0.050 5.00e-02 4.00e+02 7.47e-02 8.93e+00 pdb=" N PRO A 969 " 0.129 5.00e-02 4.00e+02 pdb=" CA PRO A 969 " -0.037 5.00e-02 4.00e+02 pdb=" CD PRO A 969 " -0.043 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" CA PHE A 83 " 0.013 2.00e-02 2.50e+03 2.65e-02 7.02e+00 pdb=" C PHE A 83 " -0.046 2.00e-02 2.50e+03 pdb=" O PHE A 83 " 0.017 2.00e-02 2.50e+03 pdb=" N LYS A 84 " 0.015 2.00e-02 2.50e+03 ... (remaining 4597 not shown) Histogram of nonbonded interaction distances: 2.23 - 2.76: 4173 2.76 - 3.30: 23536 3.30 - 3.83: 43820 3.83 - 4.37: 50526 4.37 - 4.90: 83547 Nonbonded interactions: 205602 Sorted by model distance: nonbonded pdb=" OG SER A 690 " pdb=" OD1 ASN A 692 " model vdw 2.229 2.440 nonbonded pdb=" OD2 ASP C 557 " pdb=" OG SER A 949 " model vdw 2.252 2.440 nonbonded pdb=" OE1 GLN A 769 " pdb=" OH TYR A 771 " model vdw 2.275 2.440 nonbonded pdb=" O GLY C 77 " pdb=" OH TYR C 252 " model vdw 2.281 2.440 nonbonded pdb=" O GLU C 647 " pdb=" OH TYR C 677 " model vdw 2.289 2.440 ... (remaining 205597 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 18 through 1120 or resid 1301 through 1316)) selection = (chain 'B' and (resid 18 through 662 or resid 672 through 823 or resid 832 throu \ gh 1120 or resid 1301 through 1322)) selection = (chain 'C' and (resid 18 through 823 or resid 832 through 1120 or resid 1308 thr \ ough 1327)) } ncs_group { reference = chain 'D' selection = chain 'F' selection = chain 'I' selection = chain 'J' selection = chain 'K' selection = chain 'M' selection = chain 'R' selection = chain 'T' selection = chain 'W' } ncs_group { reference = chain 'E' selection = chain 'L' selection = chain 'Q' selection = chain 'U' selection = chain 'V' selection = chain 'X' } ncs_group { reference = chain 'G' selection = chain 'H' selection = chain 'S' } ncs_group { reference = chain 'N' selection = chain 'O' selection = chain 'P' } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as group one per residue Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 1.760 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: 8.340 Check model and map are aligned: 0.420 Set scattering table: 0.250 Process input model: 70.700 Find NCS groups from input model: 2.060 Set up NCS constraints: 0.340 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.010 Load rotamer database and sin/cos tables:2.600 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 86.500 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.3121 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 : 0.006 0.083 26592 Z= 0.368 Angle : 0.917 9.786 36181 Z= 0.484 Chirality : 0.058 0.475 4305 Planarity : 0.006 0.086 4567 Dihedral : 13.387 113.331 10632 Min Nonbonded Distance : 2.229 Molprobity Statistics. All-atom Clashscore : 7.26 Ramachandran Plot: Outliers : 0.00 % Allowed : 7.18 % Favored : 92.82 % Rotamer: Outliers : 0.00 % Allowed : 0.76 % Favored : 99.24 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.77 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.10 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -4.20 (0.12), residues: 3160 helix: -3.54 (0.13), residues: 578 sheet: -1.99 (0.18), residues: 616 loop : -2.96 (0.11), residues: 1966 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.032 0.003 TRP C 619 HIS 0.009 0.002 HIS A 641 PHE 0.036 0.004 PHE A1077 TYR 0.025 0.003 TYR B 440 ARG 0.009 0.001 ARG C1089 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6320 Ramachandran restraints generated. 3160 Oldfield, 0 Emsley, 3160 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6320 Ramachandran restraints generated. 3160 Oldfield, 0 Emsley, 3160 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 454 residues out of total 2778 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 454 time to evaluate : 2.676 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 163 TYR cc_start: 0.7463 (t80) cc_final: 0.6959 (t80) REVERT: B 449 ARG cc_start: 0.7898 (mtm180) cc_final: 0.7516 (mmt180) REVERT: B 619 TRP cc_start: 0.2565 (m100) cc_final: 0.0715 (m-90) REVERT: C 107 MET cc_start: 0.3971 (mmp) cc_final: 0.1781 (mtt) REVERT: C 562 VAL cc_start: 0.7797 (m) cc_final: 0.7515 (p) REVERT: C 823 LEU cc_start: 0.7784 (mt) cc_final: 0.7357 (tp) REVERT: C 942 ASN cc_start: 0.7288 (m-40) cc_final: 0.7038 (m110) REVERT: C 952 PHE cc_start: 0.7299 (m-10) cc_final: 0.5862 (m-10) REVERT: A 46 ILE cc_start: 0.7126 (mt) cc_final: 0.6844 (mt) REVERT: A 107 MET cc_start: 0.6068 (mmm) cc_final: 0.4717 (tmm) REVERT: A 681 LEU cc_start: 0.6044 (mt) cc_final: 0.5396 (mp) REVERT: A 728 SER cc_start: 0.3707 (p) cc_final: 0.3109 (t) REVERT: A 995 ILE cc_start: 0.7968 (mt) cc_final: 0.7611 (mt) outliers start: 0 outliers final: 0 residues processed: 454 average time/residue: 0.3870 time to fit residues: 270.1079 Evaluate side-chains 229 residues out of total 2778 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 229 time to evaluate : 2.515 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 318 random chunks: chunk 268 optimal weight: 9.9990 chunk 241 optimal weight: 8.9990 chunk 133 optimal weight: 4.9990 chunk 82 optimal weight: 0.9980 chunk 162 optimal weight: 5.9990 chunk 128 optimal weight: 7.9990 chunk 249 optimal weight: 20.0000 chunk 96 optimal weight: 0.6980 chunk 151 optimal weight: 30.0000 chunk 185 optimal weight: 0.0670 chunk 288 optimal weight: 0.7980 overall best weight: 1.5120 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 29 ASN ** B 189 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 424 ASN B 746 ASN B 766 GLN B 806 ASN ** B 883 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 987 GLN B1036 GLN B1088 GLN C 29 ASN C 201 GLN C 357 ASN C 375 ASN C 818 GLN C 917 GLN C 931 GLN ** C 947 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 984 GLN C1101 ASN A 96 ASN A 122 ASN ** A 522 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 614 GLN A 733 ASN A 737 GLN A 744 GLN A 806 ASN A 910 ASN ** A 936 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 947 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 974 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 984 GLN A 993 GLN A1030 HIS Total number of N/Q/H flips: 28 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.3452 moved from start: 0.2587 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.077 26592 Z= 0.207 Angle : 0.683 9.127 36181 Z= 0.356 Chirality : 0.047 0.240 4305 Planarity : 0.005 0.065 4567 Dihedral : 12.212 79.688 4969 Min Nonbonded Distance : 2.109 Molprobity Statistics. All-atom Clashscore : 13.13 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.42 % Favored : 93.58 % Rotamer: Outliers : 0.18 % Allowed : 1.94 % Favored : 97.88 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.77 % 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: -3.10 (0.13), residues: 3160 helix: -1.51 (0.18), residues: 603 sheet: -1.51 (0.18), residues: 668 loop : -2.56 (0.12), residues: 1889 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.022 0.002 TRP B 476 HIS 0.004 0.001 HIS B 181 PHE 0.022 0.002 PHE C 83 TYR 0.018 0.002 TYR B 252 ARG 0.007 0.001 ARG A1055 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6320 Ramachandran restraints generated. 3160 Oldfield, 0 Emsley, 3160 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6320 Ramachandran restraints generated. 3160 Oldfield, 0 Emsley, 3160 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 298 residues out of total 2778 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 5 poor density : 293 time to evaluate : 3.319 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 107 MET cc_start: 0.0714 (tpp) cc_final: 0.0472 (mmt) REVERT: B 263 MET cc_start: 0.1874 (ttp) cc_final: 0.1327 (mtm) REVERT: B 449 ARG cc_start: 0.8064 (mtm180) cc_final: 0.7399 (mmt180) REVERT: B 619 TRP cc_start: 0.2963 (m100) cc_final: 0.0721 (m-90) REVERT: B 851 MET cc_start: 0.7445 (ttp) cc_final: 0.7002 (ptm) REVERT: C 107 MET cc_start: 0.3578 (mmp) cc_final: 0.1547 (mtt) REVERT: C 262 PHE cc_start: 0.4162 (OUTLIER) cc_final: 0.3382 (m-80) REVERT: C 417 MET cc_start: 0.2330 (mmt) cc_final: 0.2068 (mmt) REVERT: C 770 MET cc_start: 0.1263 (ppp) cc_final: 0.0018 (pmm) REVERT: C 882 MET cc_start: 0.2276 (tpt) cc_final: 0.1684 (tpp) REVERT: C 886 TYR cc_start: 0.7285 (t80) cc_final: 0.7061 (t80) REVERT: A 46 ILE cc_start: 0.6847 (mt) cc_final: 0.6544 (mt) REVERT: A 107 MET cc_start: 0.6364 (mmm) cc_final: 0.4995 (tmm) REVERT: A 939 GLN cc_start: 0.8964 (mt0) cc_final: 0.8279 (mt0) outliers start: 5 outliers final: 1 residues processed: 295 average time/residue: 0.3869 time to fit residues: 177.2292 Evaluate side-chains 183 residues out of total 2778 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 2 poor density : 181 time to evaluate : 2.675 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 318 random chunks: chunk 160 optimal weight: 8.9990 chunk 89 optimal weight: 9.9990 chunk 240 optimal weight: 8.9990 chunk 196 optimal weight: 7.9990 chunk 79 optimal weight: 8.9990 chunk 289 optimal weight: 7.9990 chunk 312 optimal weight: 4.9990 chunk 257 optimal weight: 20.0000 chunk 286 optimal weight: 4.9990 chunk 98 optimal weight: 0.8980 chunk 232 optimal weight: 10.0000 overall best weight: 5.3788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 96 ASN B 155 ASN B 627 ASN B 641 HIS B 746 ASN ** B 759 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 766 GLN B 786 GLN ** B 883 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 935 ASN B 936 GLN B 984 GLN ** B1065 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 70 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 78 ASN C 122 ASN C 158 ASN ** C 181 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 201 GLN ** C 280 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 330 ASN ** C 445 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 614 GLN ** C 632 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 733 ASN ** C 756 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 786 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 877 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 896 ASN ** C 904 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 907 ASN C 931 GLN C 947 GLN C 984 GLN C 992 GLN C 993 GLN C1040 HIS ** C1065 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C1101 ASN ** A 29 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 149 HIS ** A 522 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 550 GLN A 599 GLN A 744 GLN ** A 818 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 896 ASN ** A 936 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 942 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 974 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1005 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A1088 GLN Total number of N/Q/H flips: 32 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.4458 moved from start: 0.5753 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.158 26592 Z= 0.424 Angle : 0.986 14.899 36181 Z= 0.507 Chirality : 0.057 0.463 4305 Planarity : 0.007 0.122 4567 Dihedral : 9.446 55.587 4969 Min Nonbonded Distance : 1.846 Molprobity Statistics. All-atom Clashscore : 27.94 Ramachandran Plot: Outliers : 0.00 % Allowed : 8.86 % Favored : 91.14 % Rotamer: Outliers : 0.40 % Allowed : 4.46 % Favored : 95.14 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.77 % 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: -3.10 (0.13), residues: 3160 helix: -1.58 (0.18), residues: 616 sheet: -1.55 (0.19), residues: 598 loop : -2.50 (0.12), residues: 1946 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.034 0.004 TRP B 476 HIS 0.014 0.003 HIS C1030 PHE 0.104 0.004 PHE A 89 TYR 0.040 0.003 TYR A 989 ARG 0.021 0.002 ARG B 758 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6320 Ramachandran restraints generated. 3160 Oldfield, 0 Emsley, 3160 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6320 Ramachandran restraints generated. 3160 Oldfield, 0 Emsley, 3160 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 300 residues out of total 2778 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 11 poor density : 289 time to evaluate : 3.360 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 163 TYR cc_start: 0.7197 (t80) cc_final: 0.6971 (t80) REVERT: B 449 ARG cc_start: 0.8054 (mtm180) cc_final: 0.7326 (mmt180) REVERT: B 545 PHE cc_start: 0.0128 (OUTLIER) cc_final: -0.1863 (m-80) REVERT: B 745 LEU cc_start: 0.8814 (mt) cc_final: 0.8146 (mt) REVERT: B 887 ARG cc_start: 0.5277 (mtm180) cc_final: 0.4574 (mtm-85) REVERT: C 107 MET cc_start: 0.4958 (mmp) cc_final: 0.4111 (mmm) REVERT: C 216 LEU cc_start: 0.7678 (mp) cc_final: 0.7200 (tt) REVERT: C 722 MET cc_start: 0.7751 (tmm) cc_final: 0.7342 (tmm) REVERT: C 770 MET cc_start: 0.2954 (ppp) cc_final: 0.2465 (ppp) REVERT: C 782 PHE cc_start: 0.5958 (m-10) cc_final: 0.5206 (m-80) REVERT: C 939 GLN cc_start: 0.8305 (mt0) cc_final: 0.7910 (mt0) REVERT: C 942 ASN cc_start: 0.8218 (m110) cc_final: 0.7760 (m110) REVERT: C 946 LYS cc_start: 0.8731 (mttt) cc_final: 0.8250 (tttm) REVERT: A 107 MET cc_start: 0.6838 (mmm) cc_final: 0.5406 (ttp) REVERT: A 301 GLN cc_start: 0.7672 (pm20) cc_final: 0.7225 (pm20) REVERT: A 713 MET cc_start: 0.3513 (ppp) cc_final: 0.3233 (ppp) REVERT: A 939 GLN cc_start: 0.9223 (mt0) cc_final: 0.8821 (mt0) REVERT: A 999 GLU cc_start: 0.7160 (mt-10) cc_final: 0.6931 (mt-10) REVERT: A 1032 MET cc_start: 0.7158 (ptp) cc_final: 0.6639 (ptp) outliers start: 11 outliers final: 3 residues processed: 299 average time/residue: 0.3639 time to fit residues: 173.9133 Evaluate side-chains 206 residues out of total 2778 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 4 poor density : 202 time to evaluate : 2.691 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 318 random chunks: chunk 285 optimal weight: 3.9990 chunk 217 optimal weight: 20.0000 chunk 150 optimal weight: 20.0000 chunk 32 optimal weight: 8.9990 chunk 138 optimal weight: 40.0000 chunk 194 optimal weight: 0.9990 chunk 290 optimal weight: 0.9990 chunk 307 optimal weight: 1.9990 chunk 151 optimal weight: 6.9990 chunk 275 optimal weight: 2.9990 chunk 82 optimal weight: 8.9990 overall best weight: 2.1990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 155 ASN ** B 549 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 759 ASN B 786 GLN ** C 70 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 181 HIS ** C 201 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 330 ASN ** C 445 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 786 GLN C 896 ASN ** C 936 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 29 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 522 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 530 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 599 GLN ** A 818 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 935 ASN ** A 936 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 974 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 984 GLN A1005 ASN Total number of N/Q/H flips: 11 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.4368 moved from start: 0.6118 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.064 26592 Z= 0.196 Angle : 0.656 15.521 36181 Z= 0.339 Chirality : 0.048 0.387 4305 Planarity : 0.005 0.101 4567 Dihedral : 8.069 59.993 4969 Min Nonbonded Distance : 2.110 Molprobity Statistics. All-atom Clashscore : 18.14 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.23 % Favored : 93.77 % Rotamer: Outliers : 0.04 % Allowed : 2.56 % Favored : 97.41 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.77 % 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: -2.58 (0.14), residues: 3160 helix: -0.69 (0.19), residues: 628 sheet: -1.37 (0.19), residues: 644 loop : -2.29 (0.13), residues: 1888 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.024 0.002 TRP B 476 HIS 0.010 0.001 HIS C 70 PHE 0.025 0.002 PHE C 83 TYR 0.019 0.002 TYR A 252 ARG 0.013 0.001 ARG A 306 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6320 Ramachandran restraints generated. 3160 Oldfield, 0 Emsley, 3160 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6320 Ramachandran restraints generated. 3160 Oldfield, 0 Emsley, 3160 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 257 residues out of total 2778 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 256 time to evaluate : 2.896 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 130 PHE cc_start: 0.5839 (m-10) cc_final: 0.5570 (m-10) REVERT: B 151 MET cc_start: 0.6926 (mpp) cc_final: 0.6326 (mpp) REVERT: B 163 TYR cc_start: 0.7182 (t80) cc_final: 0.6930 (t80) REVERT: B 195 TYR cc_start: 0.5334 (m-80) cc_final: 0.3625 (m-80) REVERT: B 338 TYR cc_start: 0.8707 (p90) cc_final: 0.8474 (p90) REVERT: B 449 ARG cc_start: 0.8051 (mtm180) cc_final: 0.7318 (mmt180) REVERT: B 702 ILE cc_start: 0.5416 (mt) cc_final: 0.5179 (mt) REVERT: C 107 MET cc_start: 0.4793 (mmp) cc_final: 0.4271 (mmm) REVERT: C 578 PHE cc_start: 0.7046 (p90) cc_final: 0.6815 (p90) REVERT: C 722 MET cc_start: 0.7854 (tmm) cc_final: 0.7606 (tmm) REVERT: C 782 PHE cc_start: 0.5340 (m-10) cc_final: 0.4491 (m-80) REVERT: C 936 GLN cc_start: 0.8828 (pt0) cc_final: 0.8483 (pt0) REVERT: C 939 GLN cc_start: 0.8084 (mt0) cc_final: 0.7702 (mt0) REVERT: C 942 ASN cc_start: 0.8072 (m110) cc_final: 0.7728 (m110) REVERT: C 946 LYS cc_start: 0.8523 (mttt) cc_final: 0.8115 (tttm) REVERT: C 1027 LYS cc_start: 0.0914 (tmtt) cc_final: 0.0487 (tmtt) REVERT: A 107 MET cc_start: 0.6461 (mmm) cc_final: 0.5055 (ttp) REVERT: A 226 ILE cc_start: 0.3883 (mm) cc_final: 0.3081 (pt) REVERT: A 656 ILE cc_start: 0.4807 (pt) cc_final: 0.4173 (pt) REVERT: A 709 MET cc_start: 0.2654 (pmm) cc_final: 0.0591 (ppp) REVERT: A 939 GLN cc_start: 0.9124 (mt0) cc_final: 0.8753 (mt0) REVERT: A 1032 MET cc_start: 0.6779 (ptp) cc_final: 0.6436 (ptp) outliers start: 1 outliers final: 1 residues processed: 257 average time/residue: 0.3650 time to fit residues: 150.5553 Evaluate side-chains 205 residues out of total 2778 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 204 time to evaluate : 2.667 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 318 random chunks: chunk 255 optimal weight: 1.9990 chunk 174 optimal weight: 4.9990 chunk 4 optimal weight: 8.9990 chunk 228 optimal weight: 20.0000 chunk 126 optimal weight: 7.9990 chunk 262 optimal weight: 20.0000 chunk 212 optimal weight: 30.0000 chunk 0 optimal weight: 20.0000 chunk 156 optimal weight: 1.9990 chunk 275 optimal weight: 7.9990 chunk 77 optimal weight: 2.9990 overall best weight: 3.9990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 549 GLN B1040 HIS B1088 GLN ** C 70 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 330 ASN ** C 756 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 877 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 896 ASN ** C 904 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 935 ASN ** C 936 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 992 GLN ** C1065 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 29 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 304 ASN ** A 522 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 530 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 936 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 942 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 984 GLN Total number of N/Q/H flips: 9 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.4771 moved from start: 0.7637 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.081 26592 Z= 0.295 Angle : 0.786 11.165 36181 Z= 0.404 Chirality : 0.052 0.853 4305 Planarity : 0.006 0.084 4567 Dihedral : 8.027 75.198 4969 Min Nonbonded Distance : 1.908 Molprobity Statistics. All-atom Clashscore : 23.58 Ramachandran Plot: Outliers : 0.00 % Allowed : 8.58 % Favored : 91.42 % Rotamer: Outliers : 0.07 % Allowed : 3.10 % Favored : 96.83 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.77 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.67 (0.14), residues: 3160 helix: -0.87 (0.19), residues: 631 sheet: -1.48 (0.19), residues: 630 loop : -2.28 (0.13), residues: 1899 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.061 0.003 TRP B 619 HIS 0.008 0.002 HIS C 33 PHE 0.029 0.003 PHE C 741 TYR 0.022 0.002 TYR B 989 ARG 0.011 0.001 ARG B 544 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6320 Ramachandran restraints generated. 3160 Oldfield, 0 Emsley, 3160 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6320 Ramachandran restraints generated. 3160 Oldfield, 0 Emsley, 3160 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 248 residues out of total 2778 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 2 poor density : 246 time to evaluate : 3.223 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: B 103 PHE cc_start: 0.8319 (m-80) cc_final: 0.7660 (m-80) REVERT: B 107 MET cc_start: 0.0631 (mmt) cc_final: -0.2028 (ptp) REVERT: B 163 TYR cc_start: 0.7183 (t80) cc_final: 0.6894 (t80) REVERT: B 231 PHE cc_start: 0.3615 (p90) cc_final: 0.3005 (p90) REVERT: B 338 TYR cc_start: 0.8831 (p90) cc_final: 0.8612 (p90) REVERT: B 449 ARG cc_start: 0.8082 (mtm180) cc_final: 0.7302 (mmt180) REVERT: B 702 ILE cc_start: 0.6656 (mt) cc_final: 0.6004 (mt) REVERT: B 1001 ARG cc_start: 0.8648 (tmm-80) cc_final: 0.8135 (tmm-80) REVERT: C 107 MET cc_start: 0.5574 (mmp) cc_final: 0.4995 (mmm) REVERT: C 578 PHE cc_start: 0.7782 (p90) cc_final: 0.7571 (p90) REVERT: C 936 GLN cc_start: 0.8979 (pt0) cc_final: 0.8469 (pt0) REVERT: C 939 GLN cc_start: 0.8256 (mt0) cc_final: 0.8054 (mt0) REVERT: C 942 ASN cc_start: 0.8370 (m110) cc_final: 0.7967 (m110) REVERT: A 107 MET cc_start: 0.6003 (mmm) cc_final: 0.4300 (ttp) REVERT: A 417 MET cc_start: 0.6227 (ptt) cc_final: 0.5798 (pmm) REVERT: A 684 ASP cc_start: 0.7768 (t0) cc_final: 0.6730 (m-30) REVERT: A 709 MET cc_start: 0.2264 (pmm) cc_final: 0.0185 (ptm) REVERT: A 939 GLN cc_start: 0.9248 (mt0) cc_final: 0.8801 (mt0) REVERT: A 1032 MET cc_start: 0.6985 (ptp) cc_final: 0.6576 (ptp) outliers start: 2 outliers final: 0 residues processed: 248 average time/residue: 0.3536 time to fit residues: 142.8882 Evaluate side-chains 190 residues out of total 2778 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 190 time to evaluate : 2.702 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 318 random chunks: chunk 103 optimal weight: 6.9990 chunk 276 optimal weight: 0.7980 chunk 60 optimal weight: 2.9990 chunk 180 optimal weight: 10.0000 chunk 75 optimal weight: 1.9990 chunk 307 optimal weight: 5.9990 chunk 255 optimal weight: 20.0000 chunk 142 optimal weight: 5.9990 chunk 25 optimal weight: 3.9990 chunk 101 optimal weight: 0.9990 chunk 161 optimal weight: 10.0000 overall best weight: 2.1588 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 974 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 70 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 78 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 330 ASN C 896 ASN C 917 GLN C 936 GLN C1018 GLN ** C1065 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 29 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 108 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 522 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 530 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 614 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 910 ASN ** A 936 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.4708 moved from start: 0.7931 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.043 26592 Z= 0.193 Angle : 0.630 12.761 36181 Z= 0.325 Chirality : 0.047 0.397 4305 Planarity : 0.005 0.069 4567 Dihedral : 7.146 58.258 4969 Min Nonbonded Distance : 2.110 Molprobity Statistics. All-atom Clashscore : 18.61 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.98 % Favored : 94.02 % Rotamer: Outliers : 0.00 % Allowed : 1.51 % Favored : 98.49 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.77 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.36 (0.14), residues: 3160 helix: -0.33 (0.20), residues: 629 sheet: -1.41 (0.20), residues: 621 loop : -2.14 (0.13), residues: 1910 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.026 0.002 TRP B 476 HIS 0.005 0.001 HIS C1046 PHE 0.029 0.002 PHE B 83 TYR 0.018 0.001 TYR C 855 ARG 0.009 0.001 ARG C1021 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6320 Ramachandran restraints generated. 3160 Oldfield, 0 Emsley, 3160 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6320 Ramachandran restraints generated. 3160 Oldfield, 0 Emsley, 3160 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 245 residues out of total 2778 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 245 time to evaluate : 2.799 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: B 103 PHE cc_start: 0.7880 (m-80) cc_final: 0.7420 (m-80) REVERT: B 107 MET cc_start: 0.0194 (mmt) cc_final: -0.2061 (ptp) REVERT: B 151 MET cc_start: 0.6830 (mpp) cc_final: 0.6550 (mpp) REVERT: B 163 TYR cc_start: 0.7082 (t80) cc_final: 0.6843 (t80) REVERT: B 231 PHE cc_start: 0.3555 (p90) cc_final: 0.2968 (p90) REVERT: B 449 ARG cc_start: 0.8040 (mtm180) cc_final: 0.7255 (mmt180) REVERT: B 702 ILE cc_start: 0.6441 (mt) cc_final: 0.5742 (mt) REVERT: B 932 ASP cc_start: 0.8124 (t0) cc_final: 0.7921 (t70) REVERT: B 1001 ARG cc_start: 0.8613 (tmm-80) cc_final: 0.8079 (tmm-80) REVERT: B 1015 VAL cc_start: 0.8005 (t) cc_final: 0.7734 (t) REVERT: C 107 MET cc_start: 0.5341 (mmp) cc_final: 0.3974 (mmm) REVERT: C 265 LYS cc_start: 0.8016 (tttt) cc_final: 0.7668 (tptt) REVERT: C 578 PHE cc_start: 0.7722 (p90) cc_final: 0.7452 (p90) REVERT: C 602 ASN cc_start: 0.6853 (m-40) cc_final: 0.6345 (t0) REVERT: C 722 MET cc_start: 0.8411 (tmm) cc_final: 0.8134 (tmm) REVERT: C 741 PHE cc_start: 0.7899 (m-80) cc_final: 0.7515 (m-80) REVERT: C 884 MET cc_start: 0.8653 (tpp) cc_final: 0.8325 (tpp) REVERT: C 936 GLN cc_start: 0.8984 (pt0) cc_final: 0.8439 (pt0) REVERT: C 942 ASN cc_start: 0.8472 (m110) cc_final: 0.7995 (m110) REVERT: C 946 LYS cc_start: 0.8863 (mttt) cc_final: 0.8276 (tttm) REVERT: A 107 MET cc_start: 0.5970 (mmm) cc_final: 0.4180 (ttp) REVERT: A 226 ILE cc_start: 0.4089 (mm) cc_final: 0.3380 (pt) REVERT: A 305 PHE cc_start: 0.6259 (p90) cc_final: 0.5717 (p90) REVERT: A 684 ASP cc_start: 0.7795 (t0) cc_final: 0.6746 (m-30) REVERT: A 709 MET cc_start: 0.2526 (pmm) cc_final: 0.0451 (ptm) REVERT: A 722 MET cc_start: 0.7510 (mmm) cc_final: 0.7225 (tpp) REVERT: A 787 ILE cc_start: 0.4486 (mt) cc_final: 0.4164 (mt) REVERT: A 1032 MET cc_start: 0.5626 (ptp) cc_final: 0.5058 (mtm) outliers start: 0 outliers final: 0 residues processed: 245 average time/residue: 0.3843 time to fit residues: 151.2683 Evaluate side-chains 193 residues out of total 2778 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 193 time to evaluate : 2.856 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 318 random chunks: chunk 296 optimal weight: 4.9990 chunk 34 optimal weight: 2.9990 chunk 175 optimal weight: 8.9990 chunk 224 optimal weight: 0.4980 chunk 174 optimal weight: 3.9990 chunk 259 optimal weight: 30.0000 chunk 171 optimal weight: 6.9990 chunk 306 optimal weight: 5.9990 chunk 191 optimal weight: 3.9990 chunk 186 optimal weight: 10.0000 chunk 141 optimal weight: 30.0000 overall best weight: 3.2988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 546 GLN ** B 974 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 70 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 78 ASN C 129 ASN C 158 ASN ** C 756 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 877 GLN ** C 904 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 917 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C1046 HIS ** C1065 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 29 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 108 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 381 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 522 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 530 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 614 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 632 GLN A 910 ASN ** A 936 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 984 GLN Total number of N/Q/H flips: 9 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.4891 moved from start: 0.8689 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.085 26592 Z= 0.231 Angle : 0.679 10.270 36181 Z= 0.350 Chirality : 0.047 0.338 4305 Planarity : 0.005 0.068 4567 Dihedral : 7.067 56.935 4969 Min Nonbonded Distance : 2.048 Molprobity Statistics. All-atom Clashscore : 20.74 Ramachandran Plot: Outliers : 0.03 % Allowed : 8.07 % Favored : 91.90 % Rotamer: Outliers : 0.00 % Allowed : 1.44 % Favored : 98.56 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.77 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.10 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.41 (0.14), residues: 3160 helix: -0.42 (0.20), residues: 618 sheet: -1.56 (0.20), residues: 611 loop : -2.10 (0.13), residues: 1931 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.027 0.002 TRP B 476 HIS 0.005 0.001 HIS C 33 PHE 0.020 0.002 PHE B 83 TYR 0.030 0.002 TYR B1029 ARG 0.006 0.001 ARG C 18 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6320 Ramachandran restraints generated. 3160 Oldfield, 0 Emsley, 3160 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6320 Ramachandran restraints generated. 3160 Oldfield, 0 Emsley, 3160 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 234 residues out of total 2778 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 234 time to evaluate : 2.754 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: B 103 PHE cc_start: 0.8135 (m-80) cc_final: 0.7531 (m-80) REVERT: B 107 MET cc_start: 0.0120 (mmt) cc_final: -0.2019 (ptp) REVERT: B 151 MET cc_start: 0.6990 (mpp) cc_final: 0.6521 (mpp) REVERT: B 163 TYR cc_start: 0.7087 (t80) cc_final: 0.6809 (t80) REVERT: B 338 TYR cc_start: 0.8681 (p90) cc_final: 0.8462 (p90) REVERT: B 417 MET cc_start: 0.5804 (mmm) cc_final: 0.5551 (mmm) REVERT: B 449 ARG cc_start: 0.7970 (mtm180) cc_final: 0.7132 (mmt180) REVERT: B 679 MET cc_start: 0.6575 (tpp) cc_final: 0.5840 (tmm) REVERT: B 770 MET cc_start: 0.6203 (mmp) cc_final: 0.5832 (mmt) REVERT: C 107 MET cc_start: 0.5614 (mmp) cc_final: 0.4242 (mmm) REVERT: C 286 LEU cc_start: 0.7705 (mt) cc_final: 0.7486 (mt) REVERT: C 722 MET cc_start: 0.8501 (tmm) cc_final: 0.8203 (tmm) REVERT: C 884 MET cc_start: 0.8657 (tpp) cc_final: 0.8364 (tpp) REVERT: C 942 ASN cc_start: 0.8585 (m110) cc_final: 0.8079 (m110) REVERT: A 107 MET cc_start: 0.6219 (mmm) cc_final: 0.4276 (ttp) REVERT: A 226 ILE cc_start: 0.4130 (mm) cc_final: 0.3417 (pt) REVERT: A 305 PHE cc_start: 0.6578 (p90) cc_final: 0.5190 (p90) REVERT: A 684 ASP cc_start: 0.7997 (t0) cc_final: 0.7003 (m-30) REVERT: A 709 MET cc_start: 0.2639 (pmm) cc_final: 0.0745 (ptm) REVERT: A 722 MET cc_start: 0.7555 (mmm) cc_final: 0.7058 (tpp) REVERT: A 770 MET cc_start: 0.0911 (tpt) cc_final: 0.0688 (tpt) REVERT: A 1032 MET cc_start: 0.5818 (ptp) cc_final: 0.5213 (ttp) outliers start: 0 outliers final: 0 residues processed: 234 average time/residue: 0.3446 time to fit residues: 131.6957 Evaluate side-chains 187 residues out of total 2778 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 187 time to evaluate : 2.550 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 318 random chunks: chunk 189 optimal weight: 9.9990 chunk 122 optimal weight: 9.9990 chunk 183 optimal weight: 8.9990 chunk 92 optimal weight: 10.0000 chunk 60 optimal weight: 5.9990 chunk 59 optimal weight: 1.9990 chunk 194 optimal weight: 3.9990 chunk 208 optimal weight: 20.0000 chunk 151 optimal weight: 7.9990 chunk 28 optimal weight: 6.9990 chunk 240 optimal weight: 0.1980 overall best weight: 3.8388 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 974 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 70 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 330 ASN ** C 546 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 769 GLN ** C 904 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 917 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 939 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 947 GLN ** C1065 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 29 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 96 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 381 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 522 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 530 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 614 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 910 ASN ** A 936 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1065 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A1088 GLN Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.5153 moved from start: 1.0259 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.080 26592 Z= 0.277 Angle : 0.774 11.333 36181 Z= 0.397 Chirality : 0.050 0.328 4305 Planarity : 0.006 0.183 4567 Dihedral : 7.607 59.844 4969 Min Nonbonded Distance : 1.959 Molprobity Statistics. All-atom Clashscore : 23.15 Ramachandran Plot: Outliers : 0.03 % Allowed : 7.91 % Favored : 92.06 % Rotamer: Outliers : 0.00 % Allowed : 1.08 % Favored : 98.92 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.77 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.64 (0.14), residues: 3160 helix: -0.72 (0.20), residues: 616 sheet: -1.65 (0.20), residues: 574 loop : -2.22 (0.13), residues: 1970 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.036 0.002 TRP B 476 HIS 0.007 0.001 HIS C1030 PHE 0.036 0.003 PHE A 578 TYR 0.027 0.002 TYR C 88 ARG 0.012 0.001 ARG A 747 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6320 Ramachandran restraints generated. 3160 Oldfield, 0 Emsley, 3160 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6320 Ramachandran restraints generated. 3160 Oldfield, 0 Emsley, 3160 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 241 residues out of total 2778 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 241 time to evaluate : 2.665 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 103 PHE cc_start: 0.8271 (m-80) cc_final: 0.7490 (m-80) REVERT: B 107 MET cc_start: 0.0323 (mmt) cc_final: -0.1253 (ptp) REVERT: B 151 MET cc_start: 0.7207 (mpp) cc_final: 0.6845 (mpp) REVERT: B 163 TYR cc_start: 0.7050 (t80) cc_final: 0.6826 (t80) REVERT: B 213 PHE cc_start: 0.7003 (t80) cc_final: 0.6722 (t80) REVERT: B 281 ASN cc_start: 0.7408 (p0) cc_final: 0.7002 (p0) REVERT: B 338 TYR cc_start: 0.8675 (p90) cc_final: 0.8461 (p90) REVERT: B 882 MET cc_start: 0.6058 (ppp) cc_final: 0.5489 (ptt) REVERT: B 905 ILE cc_start: 0.7739 (mt) cc_final: 0.7522 (mt) REVERT: B 1001 ARG cc_start: 0.8890 (tmm-80) cc_final: 0.8478 (tmm-80) REVERT: C 107 MET cc_start: 0.5755 (mmp) cc_final: 0.3459 (ptm) REVERT: C 417 MET cc_start: 0.2406 (mmp) cc_final: 0.2201 (mmp) REVERT: C 722 MET cc_start: 0.8743 (tmm) cc_final: 0.8355 (tmm) REVERT: C 882 MET cc_start: 0.4290 (tpp) cc_final: 0.3894 (mmm) REVERT: C 884 MET cc_start: 0.8776 (tpp) cc_final: 0.8467 (tpp) REVERT: C 1042 VAL cc_start: 0.7241 (m) cc_final: 0.6971 (m) REVERT: A 37 MET cc_start: 0.2447 (mmm) cc_final: 0.2211 (mmm) REVERT: A 107 MET cc_start: 0.6285 (mmm) cc_final: 0.4480 (ttt) REVERT: A 684 ASP cc_start: 0.8428 (t0) cc_final: 0.7681 (m-30) REVERT: A 709 MET cc_start: 0.3185 (pmm) cc_final: 0.1604 (ptm) REVERT: A 995 ILE cc_start: 0.9634 (mm) cc_final: 0.9226 (mm) REVERT: A 999 GLU cc_start: 0.7084 (pt0) cc_final: 0.6697 (pm20) REVERT: A 1032 MET cc_start: 0.5730 (ptp) cc_final: 0.4853 (ttp) outliers start: 0 outliers final: 0 residues processed: 241 average time/residue: 0.3505 time to fit residues: 138.4641 Evaluate side-chains 182 residues out of total 2778 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 182 time to evaluate : 2.712 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 318 random chunks: chunk 278 optimal weight: 5.9990 chunk 293 optimal weight: 9.9990 chunk 267 optimal weight: 4.9990 chunk 285 optimal weight: 0.5980 chunk 171 optimal weight: 0.8980 chunk 124 optimal weight: 4.9990 chunk 224 optimal weight: 7.9990 chunk 87 optimal weight: 8.9990 chunk 258 optimal weight: 5.9990 chunk 270 optimal weight: 0.5980 chunk 284 optimal weight: 2.9990 overall best weight: 2.0184 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 974 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 70 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 78 ASN ** C 301 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 546 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 904 GLN ** C 917 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 936 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 939 GLN C1065 HIS ** A 29 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 96 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 381 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 530 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 614 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 737 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 806 ASN A 910 ASN ** A 936 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1065 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.5124 moved from start: 1.0474 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.080 26592 Z= 0.195 Angle : 0.646 9.380 36181 Z= 0.333 Chirality : 0.047 0.299 4305 Planarity : 0.005 0.078 4567 Dihedral : 7.136 59.530 4969 Min Nonbonded Distance : 2.107 Molprobity Statistics. All-atom Clashscore : 19.04 Ramachandran Plot: Outliers : 0.03 % Allowed : 7.41 % Favored : 92.56 % Rotamer: Outliers : 0.00 % Allowed : 0.40 % Favored : 99.60 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.77 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.45 (0.14), residues: 3160 helix: -0.32 (0.21), residues: 616 sheet: -1.65 (0.20), residues: 601 loop : -2.14 (0.13), residues: 1943 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.027 0.002 TRP B 476 HIS 0.005 0.001 HIS B 33 PHE 0.029 0.002 PHE B 231 TYR 0.018 0.001 TYR B1029 ARG 0.009 0.001 ARG C 207 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6320 Ramachandran restraints generated. 3160 Oldfield, 0 Emsley, 3160 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6320 Ramachandran restraints generated. 3160 Oldfield, 0 Emsley, 3160 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 239 residues out of total 2778 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 239 time to evaluate : 2.741 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: B 103 PHE cc_start: 0.8181 (m-80) cc_final: 0.7530 (m-80) REVERT: B 107 MET cc_start: 0.0282 (mmt) cc_final: -0.1270 (ptp) REVERT: B 151 MET cc_start: 0.7033 (mpp) cc_final: 0.6650 (mpp) REVERT: B 213 PHE cc_start: 0.6928 (t80) cc_final: 0.6508 (t80) REVERT: B 281 ASN cc_start: 0.7214 (p0) cc_final: 0.6780 (p0) REVERT: B 338 TYR cc_start: 0.8623 (p90) cc_final: 0.8378 (p90) REVERT: B 417 MET cc_start: 0.6154 (mmm) cc_final: 0.5850 (mmm) REVERT: B 449 ARG cc_start: 0.7603 (mtm180) cc_final: 0.6762 (mmt180) REVERT: B 679 MET cc_start: 0.6604 (tpp) cc_final: 0.6225 (tmm) REVERT: B 738 TYR cc_start: 0.6224 (m-10) cc_final: 0.6015 (m-80) REVERT: B 749 LEU cc_start: 0.8657 (mp) cc_final: 0.8446 (mp) REVERT: B 851 MET cc_start: 0.8413 (ppp) cc_final: 0.8191 (ptt) REVERT: B 882 MET cc_start: 0.6147 (ppp) cc_final: 0.5126 (tpt) REVERT: B 894 THR cc_start: 0.1751 (t) cc_final: 0.0533 (m) REVERT: B 996 ARG cc_start: 0.8699 (mmm-85) cc_final: 0.8110 (mmm-85) REVERT: B 1001 ARG cc_start: 0.8858 (tmm-80) cc_final: 0.8436 (ttp80) REVERT: C 50 ASP cc_start: 0.8622 (p0) cc_final: 0.8313 (p0) REVERT: C 107 MET cc_start: 0.5990 (mmp) cc_final: 0.3780 (ptm) REVERT: C 197 TYR cc_start: 0.4635 (m-80) cc_final: 0.2709 (m-80) REVERT: C 722 MET cc_start: 0.8620 (tmm) cc_final: 0.8396 (tmm) REVERT: C 884 MET cc_start: 0.8660 (tpp) cc_final: 0.8335 (tpp) REVERT: A 107 MET cc_start: 0.6039 (mmm) cc_final: 0.4082 (tmm) REVERT: A 305 PHE cc_start: 0.6980 (p90) cc_final: 0.6239 (p90) REVERT: A 684 ASP cc_start: 0.8383 (t0) cc_final: 0.7642 (m-30) REVERT: A 709 MET cc_start: 0.3221 (pmm) cc_final: 0.1932 (ptm) REVERT: A 1011 MET cc_start: 0.4858 (mmm) cc_final: 0.4641 (mmp) REVERT: A 1032 MET cc_start: 0.5383 (ptp) cc_final: 0.4760 (ttp) outliers start: 0 outliers final: 0 residues processed: 239 average time/residue: 0.3612 time to fit residues: 139.9183 Evaluate side-chains 190 residues out of total 2778 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 190 time to evaluate : 2.754 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 318 random chunks: chunk 187 optimal weight: 20.0000 chunk 302 optimal weight: 4.9990 chunk 184 optimal weight: 7.9990 chunk 143 optimal weight: 50.0000 chunk 209 optimal weight: 7.9990 chunk 316 optimal weight: 0.6980 chunk 291 optimal weight: 0.9990 chunk 252 optimal weight: 50.0000 chunk 26 optimal weight: 0.9990 chunk 194 optimal weight: 0.7980 chunk 154 optimal weight: 20.0000 overall best weight: 1.6986 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 759 ASN ** B 974 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 70 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 78 ASN ** C 301 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 330 ASN ** C 546 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 917 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 936 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 29 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 96 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 381 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 530 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 614 GLN ** A 737 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 936 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A1040 HIS ** A1065 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.5119 moved from start: 1.0726 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.079 26592 Z= 0.182 Angle : 0.626 9.092 36181 Z= 0.323 Chirality : 0.046 0.284 4305 Planarity : 0.004 0.069 4567 Dihedral : 6.867 58.317 4969 Min Nonbonded Distance : 2.132 Molprobity Statistics. All-atom Clashscore : 18.22 Ramachandran Plot: Outliers : 0.03 % Allowed : 6.90 % Favored : 93.07 % Rotamer: Outliers : 0.00 % Allowed : 0.25 % Favored : 99.75 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.77 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.34 (0.14), residues: 3160 helix: -0.26 (0.21), residues: 612 sheet: -1.50 (0.20), residues: 595 loop : -2.09 (0.13), residues: 1953 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.027 0.002 TRP B 476 HIS 0.004 0.001 HIS C1046 PHE 0.028 0.002 PHE B 231 TYR 0.016 0.001 TYR B1029 ARG 0.015 0.001 ARG C 553 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6320 Ramachandran restraints generated. 3160 Oldfield, 0 Emsley, 3160 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6320 Ramachandran restraints generated. 3160 Oldfield, 0 Emsley, 3160 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 236 residues out of total 2778 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 236 time to evaluate : 2.881 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: B 103 PHE cc_start: 0.8103 (m-80) cc_final: 0.7525 (m-80) REVERT: B 107 MET cc_start: 0.0072 (mmt) cc_final: -0.1294 (ptp) REVERT: B 151 MET cc_start: 0.7202 (mpp) cc_final: 0.6839 (mpp) REVERT: B 163 TYR cc_start: 0.7513 (t80) cc_final: 0.7156 (t80) REVERT: B 338 TYR cc_start: 0.8654 (p90) cc_final: 0.8439 (p90) REVERT: B 417 MET cc_start: 0.5986 (mmm) cc_final: 0.5631 (mmm) REVERT: B 449 ARG cc_start: 0.7631 (mtm180) cc_final: 0.6771 (mmt180) REVERT: B 702 ILE cc_start: 0.7397 (pt) cc_final: 0.6536 (pt) REVERT: B 749 LEU cc_start: 0.8617 (mp) cc_final: 0.8385 (mp) REVERT: B 882 MET cc_start: 0.6657 (ppp) cc_final: 0.5728 (tpt) REVERT: B 996 ARG cc_start: 0.8572 (mmm-85) cc_final: 0.8061 (mmm-85) REVERT: B 1001 ARG cc_start: 0.8753 (tmm-80) cc_final: 0.8549 (tmm-80) REVERT: B 1011 MET cc_start: 0.8182 (ttp) cc_final: 0.6963 (tmm) REVERT: C 50 ASP cc_start: 0.8683 (p0) cc_final: 0.8392 (p0) REVERT: C 107 MET cc_start: 0.5965 (mmp) cc_final: 0.3962 (ptm) REVERT: C 197 TYR cc_start: 0.4894 (m-80) cc_final: 0.2894 (m-80) REVERT: C 224 LEU cc_start: 0.7031 (tp) cc_final: 0.6686 (mt) REVERT: C 709 MET cc_start: 0.8237 (ppp) cc_final: 0.7976 (ppp) REVERT: C 713 MET cc_start: 0.6724 (tmm) cc_final: 0.6496 (tmm) REVERT: C 884 MET cc_start: 0.8679 (tpp) cc_final: 0.8391 (tpp) REVERT: A 107 MET cc_start: 0.5945 (mmm) cc_final: 0.4000 (tmm) REVERT: A 305 PHE cc_start: 0.6852 (p90) cc_final: 0.6305 (p90) REVERT: A 684 ASP cc_start: 0.8400 (t0) cc_final: 0.7732 (m-30) REVERT: A 709 MET cc_start: 0.3714 (pmm) cc_final: 0.2154 (ppp) REVERT: A 837 PHE cc_start: 0.7429 (m-10) cc_final: 0.7017 (m-80) REVERT: A 1032 MET cc_start: 0.5222 (ptp) cc_final: 0.4969 (ttp) outliers start: 0 outliers final: 0 residues processed: 236 average time/residue: 0.3633 time to fit residues: 139.4145 Evaluate side-chains 185 residues out of total 2778 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 185 time to evaluate : 2.794 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 318 random chunks: chunk 200 optimal weight: 0.0370 chunk 268 optimal weight: 8.9990 chunk 77 optimal weight: 10.0000 chunk 232 optimal weight: 7.9990 chunk 37 optimal weight: 6.9990 chunk 70 optimal weight: 0.2980 chunk 252 optimal weight: 50.0000 chunk 105 optimal weight: 2.9990 chunk 259 optimal weight: 6.9990 chunk 31 optimal weight: 8.9990 chunk 46 optimal weight: 30.0000 overall best weight: 3.4664 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 549 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 937 ASN ** B 974 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 70 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 78 ASN ** C 301 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 330 ASN C 357 ASN ** C 546 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 769 GLN ** C 917 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 936 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 992 GLN ** A 29 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 96 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 381 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 522 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 530 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 737 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 936 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A1065 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4632 r_free = 0.4632 target = 0.142699 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 87)----------------| | r_work = 0.4318 r_free = 0.4318 target = 0.124367 restraints weight = 195007.470| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 37)----------------| | r_work = 0.4278 r_free = 0.4278 target = 0.122692 restraints weight = 185986.999| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 26)----------------| | r_work = 0.4288 r_free = 0.4288 target = 0.123139 restraints weight = 170684.390| |-----------------------------------------------------------------------------| r_work (final): 0.4228 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.5719 moved from start: 1.1818 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.087 26592 Z= 0.263 Angle : 0.740 10.564 36181 Z= 0.383 Chirality : 0.049 0.347 4305 Planarity : 0.006 0.132 4567 Dihedral : 7.288 59.807 4969 Min Nonbonded Distance : 1.982 Molprobity Statistics. All-atom Clashscore : 23.93 Ramachandran Plot: Outliers : 0.00 % Allowed : 9.15 % Favored : 90.85 % Rotamer: Outliers : 0.00 % Allowed : 0.50 % Favored : 99.50 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.77 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.57 (0.14), residues: 3160 helix: -0.52 (0.20), residues: 608 sheet: -1.75 (0.20), residues: 616 loop : -2.17 (0.13), residues: 1936 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.030 0.002 TRP B1084 HIS 0.007 0.001 HIS B 33 PHE 0.048 0.003 PHE B 545 TYR 0.019 0.002 TYR A 252 ARG 0.023 0.001 ARG B 544 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 4780.32 seconds wall clock time: 88 minutes 11.76 seconds (5291.76 seconds total)