Starting phenix.real_space_refine on Thu Mar 21 18:34:38 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7df4_30661/03_2024/7df4_30661.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7df4_30661/03_2024/7df4_30661.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.8 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7df4_30661/03_2024/7df4_30661.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7df4_30661/03_2024/7df4_30661.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7df4_30661/03_2024/7df4_30661.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7df4_30661/03_2024/7df4_30661.pdb" } resolution = 3.8 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.006 sd= 0.073 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 145 5.16 5 C 19663 2.51 5 N 5062 2.21 5 O 6050 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "A ARG 169": "NH1" <-> "NH2" Residue "A ARG 245": "NH1" <-> "NH2" Residue "A ARG 357": "NH1" <-> "NH2" Residue "C PHE 135": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 160": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 175": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 238": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 265": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 453": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 562": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 888": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 904": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 1121": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 160": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 175": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 265": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 318": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 351": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 453": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 718": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 888": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 265": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 453": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 541": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 718": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 888": "CD1" <-> "CD2" "CE1" <-> "CE2" Time to flip residues: 0.07s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/chem_data/mon_lib" Total number of atoms: 30920 Number of models: 1 Model: "" Number of chains: 25 Chain: "A" Number of atoms: 4870 Number of conformers: 1 Conformer: "" Number of residues, atoms: 597, 4870 Classifications: {'peptide': 597} Link IDs: {'PCIS': 1, 'PTRANS': 26, 'TRANS': 569} Chain: "C" Number of atoms: 8332 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1065, 8332 Classifications: {'peptide': 1065} Link IDs: {'PTRANS': 52, 'TRANS': 1012} Chain breaks: 5 Chain: "B" Number of atoms: 8355 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1068, 8355 Classifications: {'peptide': 1068} Link IDs: {'PTRANS': 52, 'TRANS': 1015} Chain breaks: 5 Chain: "D" Number of atoms: 8355 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1068, 8355 Classifications: {'peptide': 1068} Link IDs: {'PTRANS': 52, 'TRANS': 1015} Chain breaks: 5 Chain: "E" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "F" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "G" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "H" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "I" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "J" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "K" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "L" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "M" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "N" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "O" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "P" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "Q" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "R" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "S" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "T" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "U" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "V" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "C" Number of atoms: 154 Number of conformers: 1 Conformer: "" Number of residues, atoms: 11, 154 Unusual residues: {'NAG': 11} Classifications: {'undetermined': 11} Link IDs: {None: 10} Unresolved non-hydrogen bonds: 11 Unresolved non-hydrogen angles: 22 Unresolved non-hydrogen dihedrals: 33 Unresolved non-hydrogen chiralities: 11 Chain: "B" Number of atoms: 168 Number of conformers: 1 Conformer: "" Number of residues, atoms: 12, 168 Unusual residues: {'NAG': 12} Classifications: {'undetermined': 12} Link IDs: {None: 11} Unresolved non-hydrogen bonds: 12 Unresolved non-hydrogen angles: 24 Unresolved non-hydrogen dihedrals: 36 Unresolved non-hydrogen chiralities: 12 Chain: "D" Number of atoms: 182 Number of conformers: 1 Conformer: "" Number of residues, atoms: 13, 182 Unusual residues: {'NAG': 13} Classifications: {'undetermined': 13} Link IDs: {None: 12} Unresolved non-hydrogen bonds: 13 Unresolved non-hydrogen angles: 26 Unresolved non-hydrogen dihedrals: 39 Unresolved non-hydrogen chiralities: 13 Time building chain proxies: 16.01, per 1000 atoms: 0.52 Number of scatterers: 30920 At special positions: 0 Unit cell: (159.12, 151.98, 235.62, 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 145 16.00 O 6050 8.00 N 5062 7.00 C 19663 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=42, symmetry=0 Simple disulfide: pdb=" SG CYS A 133 " - pdb=" SG CYS A 141 " distance=2.03 Simple disulfide: pdb=" SG CYS A 344 " - pdb=" SG CYS A 361 " distance=2.03 Simple disulfide: pdb=" SG CYS A 530 " - pdb=" SG CYS A 542 " distance=2.03 Simple disulfide: pdb=" SG CYS C 131 " - pdb=" SG CYS C 166 " distance=2.02 Simple disulfide: pdb=" SG CYS C 291 " - pdb=" SG CYS C 301 " distance=2.03 Simple disulfide: pdb=" SG CYS C 336 " - pdb=" SG CYS C 361 " distance=2.03 Simple disulfide: pdb=" SG CYS C 379 " - pdb=" SG CYS C 432 " distance=2.03 Simple disulfide: pdb=" SG CYS C 391 " - pdb=" SG CYS C 525 " distance=2.03 Simple disulfide: pdb=" SG CYS C 480 " - pdb=" SG CYS C 488 " distance=2.03 Simple disulfide: pdb=" SG CYS C 538 " - pdb=" SG CYS C 590 " distance=2.03 Simple disulfide: pdb=" SG CYS C 617 " - pdb=" SG CYS C 649 " distance=2.03 Simple disulfide: pdb=" SG CYS C 662 " - pdb=" SG CYS C 671 " distance=2.03 Simple disulfide: pdb=" SG CYS C 738 " - pdb=" SG CYS C 760 " distance=2.03 Simple disulfide: pdb=" SG CYS C 743 " - pdb=" SG CYS C 749 " distance=2.03 Simple disulfide: pdb=" SG CYS C1032 " - pdb=" SG CYS C1043 " distance=2.03 Simple disulfide: pdb=" SG CYS C1082 " - pdb=" SG CYS C1126 " distance=2.03 Simple disulfide: pdb=" SG CYS B 131 " - pdb=" SG CYS B 166 " distance=2.03 Simple disulfide: pdb=" SG CYS B 291 " - pdb=" SG CYS B 301 " distance=2.03 Simple disulfide: pdb=" SG CYS B 336 " - pdb=" SG CYS B 361 " distance=2.03 Simple disulfide: pdb=" SG CYS B 379 " - pdb=" SG CYS B 432 " distance=2.03 Simple disulfide: pdb=" SG CYS B 391 " - pdb=" SG CYS B 525 " distance=2.03 Simple disulfide: pdb=" SG CYS B 480 " - pdb=" SG CYS B 488 " distance=2.03 Simple disulfide: pdb=" SG CYS B 538 " - pdb=" SG CYS B 590 " distance=2.03 Simple disulfide: pdb=" SG CYS B 617 " - pdb=" SG CYS B 649 " distance=2.03 Simple disulfide: pdb=" SG CYS B 662 " - pdb=" SG CYS B 671 " distance=2.03 Simple disulfide: pdb=" SG CYS B 738 " - pdb=" SG CYS B 760 " distance=2.03 Simple disulfide: pdb=" SG CYS B 743 " - pdb=" SG CYS B 749 " distance=2.03 Simple disulfide: pdb=" SG CYS B1032 " - pdb=" SG CYS B1043 " distance=2.03 Simple disulfide: pdb=" SG CYS B1082 " - pdb=" SG CYS B1126 " distance=2.03 Simple disulfide: pdb=" SG CYS D 131 " - pdb=" SG CYS D 166 " distance=2.03 Simple disulfide: pdb=" SG CYS D 291 " - pdb=" SG CYS D 301 " distance=2.03 Simple disulfide: pdb=" SG CYS D 336 " - pdb=" SG CYS D 361 " distance=2.03 Simple disulfide: pdb=" SG CYS D 379 " - pdb=" SG CYS D 432 " distance=2.03 Simple disulfide: pdb=" SG CYS D 391 " - pdb=" SG CYS D 525 " distance=2.03 Simple disulfide: pdb=" SG CYS D 480 " - pdb=" SG CYS D 488 " distance=2.03 Simple disulfide: pdb=" SG CYS D 538 " - pdb=" SG CYS D 590 " distance=2.03 Simple disulfide: pdb=" SG CYS D 617 " - pdb=" SG CYS D 649 " distance=2.03 Simple disulfide: pdb=" SG CYS D 662 " - pdb=" SG CYS D 671 " distance=2.03 Simple disulfide: pdb=" SG CYS D 738 " - pdb=" SG CYS D 760 " distance=2.03 Simple disulfide: pdb=" SG CYS D 743 " - pdb=" SG CYS D 749 " distance=2.03 Simple disulfide: pdb=" SG CYS D1032 " - pdb=" SG CYS D1043 " distance=2.03 Simple disulfide: pdb=" SG CYS D1082 " - pdb=" SG CYS D1126 " 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=1, symmetry=0 Links applied BETA1-4 " NAG E 1 " - " NAG E 2 " " NAG F 1 " - " NAG F 2 " " NAG G 1 " - " NAG G 2 " " NAG H 1 " - " NAG H 2 " " NAG I 1 " - " NAG I 2 " " NAG J 1 " - " NAG J 2 " " NAG K 1 " - " NAG K 2 " " NAG L 1 " - " NAG L 2 " " NAG M 1 " - " NAG M 2 " " NAG N 1 " - " NAG N 2 " " NAG O 1 " - " NAG O 2 " " NAG P 1 " - " NAG P 2 " " NAG Q 1 " - " NAG Q 2 " " NAG R 1 " - " NAG R 2 " " NAG S 1 " - " NAG S 2 " " NAG T 1 " - " NAG T 2 " " NAG U 1 " - " NAG U 2 " " NAG V 1 " - " NAG V 2 " NAG-ASN " NAG B1301 " - " ASN B 657 " " NAG B1302 " - " ASN B 616 " " NAG B1303 " - " ASN B 603 " " NAG B1304 " - " ASN B 343 " " NAG B1305 " - " ASN B 331 " " NAG B1306 " - " ASN B 282 " " NAG B1307 " - " ASN B 234 " " NAG B1308 " - " ASN B 165 " " NAG B1309 " - " ASN B 149 " " NAG B1310 " - " ASN B 122 " " NAG B1311 " - " ASN B 61 " " NAG B1312 " - " ASN B 17 " " NAG C1301 " - " ASN C 657 " " NAG C1302 " - " ASN C 616 " " NAG C1303 " - " ASN C 603 " " NAG C1304 " - " ASN C 343 " " NAG C1305 " - " ASN C 331 " " NAG C1306 " - " ASN C 234 " " NAG C1307 " - " ASN C 165 " " NAG C1308 " - " ASN C 149 " " NAG C1309 " - " ASN C 122 " " NAG C1310 " - " ASN C 61 " " NAG C1311 " - " ASN C 17 " " NAG D1301 " - " ASN D 709 " " NAG D1302 " - " ASN D 657 " " NAG D1303 " - " ASN D 616 " " NAG D1304 " - " ASN D 603 " " NAG D1305 " - " ASN D 343 " " NAG D1306 " - " ASN D 331 " " NAG D1307 " - " ASN D 282 " " NAG D1308 " - " ASN D 234 " " NAG D1309 " - " ASN D 165 " " NAG D1310 " - " ASN D 149 " " NAG D1311 " - " ASN D 122 " " NAG D1312 " - " ASN D 61 " " NAG D1313 " - " ASN D 17 " " NAG E 1 " - " ASN C1134 " " NAG F 1 " - " ASN C1098 " " NAG G 1 " - " ASN C1074 " " NAG H 1 " - " ASN C 801 " " NAG I 1 " - " ASN C 717 " " NAG J 1 " - " ASN C 709 " " NAG K 1 " - " ASN C 282 " " NAG L 1 " - " ASN B1134 " " NAG M 1 " - " ASN B1098 " " NAG N 1 " - " ASN B1074 " " NAG O 1 " - " ASN B 801 " " NAG P 1 " - " ASN B 717 " " NAG Q 1 " - " ASN B 709 " " NAG R 1 " - " ASN D1134 " " NAG S 1 " - " ASN D1098 " " NAG T 1 " - " ASN D1074 " " NAG U 1 " - " ASN D 801 " " NAG V 1 " - " ASN D 717 " Number of additional bonds: simple=1, symmetry=0 Coordination: Other bonds: Time building additional restraints: 12.64 Conformation dependent library (CDL) restraints added in 5.9 seconds 7520 Ramachandran restraints generated. 3760 Oldfield, 0 Emsley, 3760 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 7130 Finding SS restraints... Secondary structure from input PDB file: 92 helices and 52 sheets defined 30.8% alpha, 21.2% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 5.18 Creating SS restraints... Processing helix chain 'A' and resid 20 through 53 removed outlier: 3.826A pdb=" N HIS A 34 " --> pdb=" O ASP A 30 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N ASN A 51 " --> pdb=" O SER A 47 " (cutoff:3.500A) Processing helix chain 'A' and resid 55 through 81 removed outlier: 3.826A pdb=" N GLN A 60 " --> pdb=" O GLU A 56 " (cutoff:3.500A) removed outlier: 3.639A pdb=" N LYS A 74 " --> pdb=" O SER A 70 " (cutoff:3.500A) removed outlier: 4.180A pdb=" N THR A 78 " --> pdb=" O LYS A 74 " (cutoff:3.500A) removed outlier: 4.755A pdb=" N LEU A 79 " --> pdb=" O GLU A 75 " (cutoff:3.500A) Processing helix chain 'A' and resid 90 through 102 removed outlier: 4.227A pdb=" N ALA A 99 " --> pdb=" O LEU A 95 " (cutoff:3.500A) removed outlier: 3.708A pdb=" N LEU A 100 " --> pdb=" O GLN A 96 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N GLN A 102 " --> pdb=" O GLN A 98 " (cutoff:3.500A) Processing helix chain 'A' and resid 103 through 107 removed outlier: 3.611A pdb=" N VAL A 107 " --> pdb=" O GLY A 104 " (cutoff:3.500A) Processing helix chain 'A' and resid 109 through 130 Processing helix chain 'A' and resid 146 through 155 Processing helix chain 'A' and resid 157 through 172 removed outlier: 3.625A pdb=" N ARG A 161 " --> pdb=" O ASP A 157 " (cutoff:3.500A) removed outlier: 4.034A pdb=" N ALA A 164 " --> pdb=" O GLU A 160 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N TRP A 168 " --> pdb=" O ALA A 164 " (cutoff:3.500A) removed outlier: 4.059A pdb=" N ARG A 169 " --> pdb=" O TRP A 165 " (cutoff:3.500A) Processing helix chain 'A' and resid 176 through 194 removed outlier: 3.823A pdb=" N LYS A 187 " --> pdb=" O TYR A 183 " (cutoff:3.500A) removed outlier: 3.639A pdb=" N MET A 190 " --> pdb=" O LEU A 186 " (cutoff:3.500A) Processing helix chain 'A' and resid 198 through 205 removed outlier: 3.591A pdb=" N TRP A 203 " --> pdb=" O TYR A 199 " (cutoff:3.500A) Processing helix chain 'A' and resid 220 through 252 removed outlier: 4.161A pdb=" N GLU A 224 " --> pdb=" O GLY A 220 " (cutoff:3.500A) removed outlier: 3.806A pdb=" N GLU A 232 " --> pdb=" O HIS A 228 " (cutoff:3.500A) Proline residue: A 235 - end of helix removed outlier: 3.769A pdb=" N HIS A 239 " --> pdb=" O PRO A 235 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N LEU A 240 " --> pdb=" O LEU A 236 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N ASN A 250 " --> pdb=" O ALA A 246 " (cutoff:3.500A) removed outlier: 4.003A pdb=" N ALA A 251 " --> pdb=" O LYS A 247 " (cutoff:3.500A) Processing helix chain 'A' and resid 265 through 267 No H-bonds generated for 'chain 'A' and resid 265 through 267' Processing helix chain 'A' and resid 275 through 277 No H-bonds generated for 'chain 'A' and resid 275 through 277' Processing helix chain 'A' and resid 278 through 283 Processing helix chain 'A' and resid 293 through 301 removed outlier: 3.546A pdb=" N VAL A 298 " --> pdb=" O THR A 294 " (cutoff:3.500A) Processing helix chain 'A' and resid 303 through 319 removed outlier: 3.772A pdb=" N PHE A 308 " --> pdb=" O ALA A 304 " (cutoff:3.500A) removed outlier: 3.586A pdb=" N LYS A 313 " --> pdb=" O LYS A 309 " (cutoff:3.500A) removed outlier: 3.607A pdb=" N PHE A 314 " --> pdb=" O GLU A 310 " (cutoff:3.500A) Processing helix chain 'A' and resid 324 through 330 Processing helix chain 'A' and resid 365 through 383 removed outlier: 3.633A pdb=" N PHE A 369 " --> pdb=" O THR A 365 " (cutoff:3.500A) removed outlier: 3.637A pdb=" N ILE A 379 " --> pdb=" O GLU A 375 " (cutoff:3.500A) Processing helix chain 'A' and resid 384 through 388 removed outlier: 4.329A pdb=" N ALA A 387 " --> pdb=" O ALA A 384 " (cutoff:3.500A) Processing helix chain 'A' and resid 389 through 393 Processing helix chain 'A' and resid 398 through 413 removed outlier: 4.737A pdb=" N GLU A 402 " --> pdb=" O GLU A 398 " (cutoff:3.500A) removed outlier: 4.179A pdb=" N GLY A 405 " --> pdb=" O HIS A 401 " (cutoff:3.500A) removed outlier: 3.800A pdb=" N GLU A 406 " --> pdb=" O GLU A 402 " (cutoff:3.500A) removed outlier: 4.180A pdb=" N MET A 408 " --> pdb=" O VAL A 404 " (cutoff:3.500A) removed outlier: 3.795A pdb=" N SER A 409 " --> pdb=" O GLY A 405 " (cutoff:3.500A) removed outlier: 4.240A pdb=" N SER A 411 " --> pdb=" O ILE A 407 " (cutoff:3.500A) Processing helix chain 'A' and resid 414 through 422 Processing helix chain 'A' and resid 431 through 447 removed outlier: 3.585A pdb=" N ASN A 437 " --> pdb=" O GLU A 433 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N PHE A 438 " --> pdb=" O THR A 434 " (cutoff:3.500A) removed outlier: 4.154A pdb=" N THR A 445 " --> pdb=" O LYS A 441 " (cutoff:3.500A) Processing helix chain 'A' and resid 448 through 466 removed outlier: 4.265A pdb=" N PHE A 452 " --> pdb=" O GLY A 448 " (cutoff:3.500A) Processing helix chain 'A' and resid 469 through 471 No H-bonds generated for 'chain 'A' and resid 469 through 471' Processing helix chain 'A' and resid 472 through 484 Processing helix chain 'A' and resid 499 through 502 Processing helix chain 'A' and resid 503 through 508 Processing helix chain 'A' and resid 513 through 533 removed outlier: 3.866A pdb=" N LEU A 520 " --> pdb=" O TYR A 516 " (cutoff:3.500A) removed outlier: 3.592A pdb=" N GLN A 524 " --> pdb=" O LEU A 520 " (cutoff:3.500A) removed outlier: 3.699A pdb=" N LEU A 529 " --> pdb=" O PHE A 525 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N GLN A 531 " --> pdb=" O GLU A 527 " (cutoff:3.500A) removed outlier: 3.779A pdb=" N ALA A 532 " --> pdb=" O ALA A 528 " (cutoff:3.500A) Processing helix chain 'A' and resid 548 through 559 removed outlier: 3.713A pdb=" N ASN A 556 " --> pdb=" O GLN A 552 " (cutoff:3.500A) removed outlier: 4.081A pdb=" N MET A 557 " --> pdb=" O LYS A 553 " (cutoff:3.500A) Processing helix chain 'A' and resid 565 through 572 Processing helix chain 'A' and resid 581 through 588 removed outlier: 3.534A pdb=" N PHE A 588 " --> pdb=" O LEU A 584 " (cutoff:3.500A) Processing helix chain 'A' and resid 588 through 599 Processing helix chain 'A' and resid 600 through 602 No H-bonds generated for 'chain 'A' and resid 600 through 602' Processing helix chain 'C' and resid 294 through 304 removed outlier: 3.549A pdb=" N THR C 299 " --> pdb=" O PRO C 295 " (cutoff:3.500A) removed outlier: 3.699A pdb=" N LYS C 300 " --> pdb=" O LEU C 296 " (cutoff:3.500A) removed outlier: 3.604A pdb=" N CYS C 301 " --> pdb=" O SER C 297 " (cutoff:3.500A) Processing helix chain 'C' and resid 337 through 342 Processing helix chain 'C' and resid 365 through 371 removed outlier: 4.182A pdb=" N TYR C 369 " --> pdb=" O TYR C 365 " (cutoff:3.500A) Processing helix chain 'C' and resid 384 through 388 removed outlier: 3.638A pdb=" N LEU C 387 " --> pdb=" O PRO C 384 " (cutoff:3.500A) removed outlier: 4.207A pdb=" N ASN C 388 " --> pdb=" O THR C 385 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 384 through 388' Processing helix chain 'C' and resid 403 through 408 removed outlier: 4.063A pdb=" N ARG C 408 " --> pdb=" O ASP C 405 " (cutoff:3.500A) Processing helix chain 'C' and resid 438 through 443 removed outlier: 3.757A pdb=" N SER C 443 " --> pdb=" O ASN C 439 " (cutoff:3.500A) Processing helix chain 'C' and resid 737 through 743 removed outlier: 3.644A pdb=" N ILE C 742 " --> pdb=" O CYS C 738 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N CYS C 743 " --> pdb=" O THR C 739 " (cutoff:3.500A) Processing helix chain 'C' and resid 746 through 755 removed outlier: 3.507A pdb=" N GLN C 755 " --> pdb=" O ASN C 751 " (cutoff:3.500A) Processing helix chain 'C' and resid 758 through 782 Processing helix chain 'C' and resid 816 through 825 removed outlier: 3.716A pdb=" N LEU C 821 " --> pdb=" O PHE C 817 " (cutoff:3.500A) Processing helix chain 'C' and resid 850 through 854 Processing helix chain 'C' and resid 866 through 884 Processing helix chain 'C' and resid 897 through 902 Processing helix chain 'C' and resid 902 through 910 removed outlier: 3.555A pdb=" N PHE C 906 " --> pdb=" O MET C 902 " (cutoff:3.500A) Processing helix chain 'C' and resid 913 through 941 removed outlier: 3.750A pdb=" N TYR C 917 " --> pdb=" O GLN C 913 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N GLU C 918 " --> pdb=" O ASN C 914 " (cutoff:3.500A) removed outlier: 5.528A pdb=" N LYS C 921 " --> pdb=" O TYR C 917 " (cutoff:3.500A) removed outlier: 5.511A pdb=" N LEU C 922 " --> pdb=" O GLU C 918 " (cutoff:3.500A) removed outlier: 3.632A pdb=" N ASN C 925 " --> pdb=" O LYS C 921 " (cutoff:3.500A) Processing helix chain 'C' and resid 945 through 965 removed outlier: 3.520A pdb=" N VAL C 951 " --> pdb=" O LYS C 947 " (cutoff:3.500A) removed outlier: 3.533A pdb=" N GLN C 965 " --> pdb=" O THR C 961 " (cutoff:3.500A) Processing helix chain 'C' and resid 966 through 968 No H-bonds generated for 'chain 'C' and resid 966 through 968' Processing helix chain 'C' and resid 976 through 984 Processing helix chain 'C' and resid 985 through 1032 removed outlier: 3.822A pdb=" N VAL C 991 " --> pdb=" O PRO C 987 " (cutoff:3.500A) removed outlier: 3.697A pdb=" N GLN C 992 " --> pdb=" O GLU C 988 " (cutoff:3.500A) Processing helix chain 'C' and resid 1140 through 1147 removed outlier: 3.962A pdb=" N GLU C1144 " --> pdb=" O PRO C1140 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N LEU C1145 " --> pdb=" O LEU C1141 " (cutoff:3.500A) removed outlier: 3.656A pdb=" N ASP C1146 " --> pdb=" O GLN C1142 " (cutoff:3.500A) Processing helix chain 'B' and resid 294 through 304 removed outlier: 3.553A pdb=" N THR B 299 " --> pdb=" O PRO B 295 " (cutoff:3.500A) removed outlier: 3.649A pdb=" N LYS B 300 " --> pdb=" O LEU B 296 " (cutoff:3.500A) Processing helix chain 'B' and resid 337 through 343 Processing helix chain 'B' and resid 365 through 371 Processing helix chain 'B' and resid 385 through 389 Processing helix chain 'B' and resid 405 through 410 removed outlier: 4.288A pdb=" N ARG B 408 " --> pdb=" O ASP B 405 " (cutoff:3.500A) removed outlier: 3.659A pdb=" N GLN B 409 " --> pdb=" O GLU B 406 " (cutoff:3.500A) Processing helix chain 'B' and resid 416 through 422 Processing helix chain 'B' and resid 502 through 505 Processing helix chain 'B' and resid 737 through 743 removed outlier: 3.531A pdb=" N CYS B 743 " --> pdb=" O THR B 739 " (cutoff:3.500A) Processing helix chain 'B' and resid 746 through 757 removed outlier: 3.818A pdb=" N GLN B 755 " --> pdb=" O ASN B 751 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N TYR B 756 " --> pdb=" O LEU B 752 " (cutoff:3.500A) Processing helix chain 'B' and resid 757 through 782 removed outlier: 4.492A pdb=" N THR B 761 " --> pdb=" O GLY B 757 " (cutoff:3.500A) removed outlier: 3.580A pdb=" N THR B 778 " --> pdb=" O GLN B 774 " (cutoff:3.500A) Processing helix chain 'B' and resid 816 through 826 removed outlier: 3.845A pdb=" N LEU B 821 " --> pdb=" O PHE B 817 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N VAL B 826 " --> pdb=" O LEU B 822 " (cutoff:3.500A) Processing helix chain 'B' and resid 849 through 856 removed outlier: 4.034A pdb=" N GLN B 853 " --> pdb=" O LEU B 849 " (cutoff:3.500A) Processing helix chain 'B' and resid 866 through 885 Processing helix chain 'B' and resid 897 through 910 removed outlier: 3.550A pdb=" N MET B 902 " --> pdb=" O PHE B 898 " (cutoff:3.500A) removed outlier: 4.149A pdb=" N ALA B 903 " --> pdb=" O ALA B 899 " (cutoff:3.500A) removed outlier: 3.869A pdb=" N TYR B 904 " --> pdb=" O MET B 900 " (cutoff:3.500A) Processing helix chain 'B' and resid 913 through 941 removed outlier: 3.827A pdb=" N TYR B 917 " --> pdb=" O GLN B 913 " (cutoff:3.500A) removed outlier: 3.745A pdb=" N GLU B 918 " --> pdb=" O ASN B 914 " (cutoff:3.500A) removed outlier: 5.542A pdb=" N LYS B 921 " --> pdb=" O TYR B 917 " (cutoff:3.500A) removed outlier: 5.364A pdb=" N LEU B 922 " --> pdb=" O GLU B 918 " (cutoff:3.500A) removed outlier: 3.719A pdb=" N ASN B 925 " --> pdb=" O LYS B 921 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N SER B 929 " --> pdb=" O ASN B 925 " (cutoff:3.500A) Processing helix chain 'B' and resid 942 through 944 No H-bonds generated for 'chain 'B' and resid 942 through 944' Processing helix chain 'B' and resid 945 through 965 removed outlier: 3.729A pdb=" N VAL B 951 " --> pdb=" O LYS B 947 " (cutoff:3.500A) Processing helix chain 'B' and resid 966 through 968 No H-bonds generated for 'chain 'B' and resid 966 through 968' Processing helix chain 'B' and resid 976 through 984 Processing helix chain 'B' and resid 985 through 1032 removed outlier: 3.895A pdb=" N VAL B 991 " --> pdb=" O PRO B 987 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N GLN B 992 " --> pdb=" O GLU B 988 " (cutoff:3.500A) Processing helix chain 'B' and resid 1142 through 1147 removed outlier: 3.693A pdb=" N ASP B1146 " --> pdb=" O PRO B1143 " (cutoff:3.500A) Processing helix chain 'D' and resid 294 through 304 removed outlier: 3.646A pdb=" N THR D 299 " --> pdb=" O PRO D 295 " (cutoff:3.500A) removed outlier: 3.618A pdb=" N LYS D 300 " --> pdb=" O LEU D 296 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N CYS D 301 " --> pdb=" O SER D 297 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N THR D 302 " --> pdb=" O GLU D 298 " (cutoff:3.500A) Processing helix chain 'D' and resid 365 through 371 removed outlier: 4.130A pdb=" N TYR D 369 " --> pdb=" O TYR D 365 " (cutoff:3.500A) Processing helix chain 'D' and resid 384 through 388 removed outlier: 4.015A pdb=" N ASN D 388 " --> pdb=" O THR D 385 " (cutoff:3.500A) Processing helix chain 'D' and resid 403 through 410 removed outlier: 3.991A pdb=" N ARG D 408 " --> pdb=" O ASP D 405 " (cutoff:3.500A) Processing helix chain 'D' and resid 737 through 743 Processing helix chain 'D' and resid 746 through 754 Processing helix chain 'D' and resid 755 through 757 No H-bonds generated for 'chain 'D' and resid 755 through 757' Processing helix chain 'D' and resid 758 through 782 Processing helix chain 'D' and resid 816 through 826 removed outlier: 3.500A pdb=" N LEU D 821 " --> pdb=" O PHE D 817 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N ASN D 824 " --> pdb=" O ASP D 820 " (cutoff:3.500A) Processing helix chain 'D' and resid 849 through 855 Processing helix chain 'D' and resid 866 through 884 Processing helix chain 'D' and resid 897 through 910 removed outlier: 3.540A pdb=" N ALA D 903 " --> pdb=" O ALA D 899 " (cutoff:3.500A) removed outlier: 3.765A pdb=" N ILE D 909 " --> pdb=" O ARG D 905 " (cutoff:3.500A) Processing helix chain 'D' and resid 913 through 941 removed outlier: 3.693A pdb=" N TYR D 917 " --> pdb=" O GLN D 913 " (cutoff:3.500A) removed outlier: 3.669A pdb=" N GLU D 918 " --> pdb=" O ASN D 914 " (cutoff:3.500A) removed outlier: 5.446A pdb=" N LYS D 921 " --> pdb=" O TYR D 917 " (cutoff:3.500A) removed outlier: 5.454A pdb=" N LEU D 922 " --> pdb=" O GLU D 918 " (cutoff:3.500A) removed outlier: 3.828A pdb=" N ASN D 925 " --> pdb=" O LYS D 921 " (cutoff:3.500A) Processing helix chain 'D' and resid 942 through 944 No H-bonds generated for 'chain 'D' and resid 942 through 944' Processing helix chain 'D' and resid 945 through 965 removed outlier: 3.685A pdb=" N VAL D 951 " --> pdb=" O LYS D 947 " (cutoff:3.500A) Processing helix chain 'D' and resid 976 through 984 Processing helix chain 'D' and resid 985 through 1032 removed outlier: 4.199A pdb=" N VAL D 991 " --> pdb=" O PRO D 987 " (cutoff:3.500A) removed outlier: 3.847A pdb=" N GLN D 992 " --> pdb=" O GLU D 988 " (cutoff:3.500A) removed outlier: 3.560A pdb=" N ARG D 995 " --> pdb=" O VAL D 991 " (cutoff:3.500A) Processing helix chain 'D' and resid 1140 through 1147 removed outlier: 3.793A pdb=" N GLU D1144 " --> pdb=" O PRO D1140 " (cutoff:3.500A) removed outlier: 3.561A pdb=" N ASP D1146 " --> pdb=" O GLN D1142 " (cutoff:3.500A) Processing sheet with id=AA1, first strand: chain 'A' and resid 131 through 133 Processing sheet with id=AA2, first strand: chain 'A' and resid 262 through 263 removed outlier: 5.692A pdb=" N LEU A 262 " --> pdb=" O VAL A 488 " (cutoff:3.500A) No H-bonds generated for sheet with id=AA2 Processing sheet with id=AA3, first strand: chain 'A' and resid 347 through 352 removed outlier: 5.220A pdb=" N ALA A 348 " --> pdb=" O LEU A 359 " (cutoff:3.500A) removed outlier: 6.876A pdb=" N LEU A 359 " --> pdb=" O ALA A 348 " (cutoff:3.500A) removed outlier: 5.443A pdb=" N ASP A 350 " --> pdb=" O ARG A 357 " (cutoff:3.500A) removed outlier: 7.790A pdb=" N ARG A 357 " --> pdb=" O ASP A 350 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N GLY A 352 " --> pdb=" O ASP A 355 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'C' and resid 28 through 31 removed outlier: 3.585A pdb=" N SER C 60 " --> pdb=" O SER C 31 " (cutoff:3.500A) removed outlier: 8.023A pdb=" N ASN C 61 " --> pdb=" O TYR C 269 " (cutoff:3.500A) removed outlier: 6.576A pdb=" N TYR C 269 " --> pdb=" O ASN C 61 " (cutoff:3.500A) removed outlier: 3.777A pdb=" N VAL C 267 " --> pdb=" O THR C 63 " (cutoff:3.500A) removed outlier: 3.883A pdb=" N ALA C 264 " --> pdb=" O THR C 95 " (cutoff:3.500A) removed outlier: 3.733A pdb=" N VAL C 90 " --> pdb=" O PHE C 194 " (cutoff:3.500A) removed outlier: 3.764A pdb=" N PHE C 194 " --> pdb=" O VAL C 90 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N LYS C 195 " --> pdb=" O LYS C 202 " (cutoff:3.500A) removed outlier: 6.317A pdb=" N PHE C 201 " --> pdb=" O ASP C 228 " (cutoff:3.500A) removed outlier: 4.432A pdb=" N ASP C 228 " --> pdb=" O PHE C 201 " (cutoff:3.500A) removed outlier: 6.952A pdb=" N ILE C 203 " --> pdb=" O LEU C 226 " (cutoff:3.500A) removed outlier: 3.776A pdb=" N GLU C 224 " --> pdb=" O SER C 205 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'C' and resid 42 through 43 Processing sheet with id=AA6, first strand: chain 'C' and resid 48 through 55 removed outlier: 3.640A pdb=" N THR C 51 " --> pdb=" O PHE C 275 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N PHE C 275 " --> pdb=" O THR C 51 " (cutoff:3.500A) removed outlier: 4.015A pdb=" N ASP C 287 " --> pdb=" O LYS C 278 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'C' and resid 84 through 85 removed outlier: 3.607A pdb=" N LEU C 84 " --> pdb=" O PHE C 238 " (cutoff:3.500A) removed outlier: 6.040A pdb=" N LEU C 141 " --> pdb=" O LEU C 244 " (cutoff:3.500A) removed outlier: 8.173A pdb=" N ARG C 246 " --> pdb=" O LEU C 141 " (cutoff:3.500A) removed outlier: 6.340A pdb=" N VAL C 143 " --> pdb=" O ARG C 246 " (cutoff:3.500A) removed outlier: 4.014A pdb=" N GLY C 142 " --> pdb=" O GLU C 156 " (cutoff:3.500A) removed outlier: 4.297A pdb=" N GLU C 156 " --> pdb=" O GLY C 142 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'C' and resid 84 through 85 removed outlier: 3.607A pdb=" N LEU C 84 " --> pdb=" O PHE C 238 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N GLY C 107 " --> pdb=" O ARG C 237 " (cutoff:3.500A) removed outlier: 4.024A pdb=" N GLY C 103 " --> pdb=" O LEU C 241 " (cutoff:3.500A) removed outlier: 6.377A pdb=" N ALA C 243 " --> pdb=" O ILE C 101 " (cutoff:3.500A) removed outlier: 6.889A pdb=" N ILE C 101 " --> pdb=" O ALA C 243 " (cutoff:3.500A) removed outlier: 6.370A pdb=" N ARG C 102 " --> pdb=" O ASN C 121 " (cutoff:3.500A) removed outlier: 3.608A pdb=" N SER C 116 " --> pdb=" O CYS C 131 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N CYS C 131 " --> pdb=" O SER C 116 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'C' and resid 311 through 317 removed outlier: 3.546A pdb=" N THR C 315 " --> pdb=" O VAL C 595 " (cutoff:3.500A) removed outlier: 7.318A pdb=" N VAL C 595 " --> pdb=" O THR C 315 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain 'C' and resid 325 through 328 removed outlier: 6.759A pdb=" N ILE C 326 " --> pdb=" O ASN C 542 " (cutoff:3.500A) removed outlier: 5.444A pdb=" N ASP C 574 " --> pdb=" O ILE C 587 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain 'C' and resid 355 through 358 removed outlier: 3.504A pdb=" N LYS C 356 " --> pdb=" O ALA C 397 " (cutoff:3.500A) removed outlier: 3.809A pdb=" N ILE C 402 " --> pdb=" O TYR C 508 " (cutoff:3.500A) removed outlier: 3.622A pdb=" N TYR C 508 " --> pdb=" O ILE C 402 " (cutoff:3.500A) removed outlier: 3.635A pdb=" N TRP C 436 " --> pdb=" O ARG C 509 " (cutoff:3.500A) removed outlier: 3.740A pdb=" N ILE C 434 " --> pdb=" O VAL C 511 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'C' and resid 452 through 454 Processing sheet with id=AB4, first strand: chain 'C' and resid 473 through 474 removed outlier: 3.639A pdb=" N TYR C 473 " --> pdb=" O TYR C 489 " (cutoff:3.500A) removed outlier: 3.665A pdb=" N TYR C 489 " --> pdb=" O TYR C 473 " (cutoff:3.500A) No H-bonds generated for sheet with id=AB4 Processing sheet with id=AB5, first strand: chain 'C' and resid 654 through 655 removed outlier: 5.803A pdb=" N GLU C 654 " --> pdb=" O ALA C 694 " (cutoff:3.500A) removed outlier: 8.183A pdb=" N THR C 696 " --> pdb=" O GLU C 654 " (cutoff:3.500A) Processing sheet with id=AB6, first strand: chain 'C' and resid 701 through 704 removed outlier: 3.517A pdb=" N LYS D 790 " --> pdb=" O ASN C 703 " (cutoff:3.500A) Processing sheet with id=AB7, first strand: chain 'C' and resid 711 through 715 removed outlier: 3.841A pdb=" N ILE C 714 " --> pdb=" O LYS C1073 " (cutoff:3.500A) removed outlier: 3.932A pdb=" N LYS C1073 " --> pdb=" O ILE C 714 " (cutoff:3.500A) Processing sheet with id=AB8, first strand: chain 'C' and resid 718 through 727 removed outlier: 3.667A pdb=" N ALA C1056 " --> pdb=" O GLY C1059 " (cutoff:3.500A) removed outlier: 3.505A pdb=" N MET C1050 " --> pdb=" O VAL C1065 " (cutoff:3.500A) removed outlier: 5.640A pdb=" N TYR C1067 " --> pdb=" O HIS C1048 " (cutoff:3.500A) removed outlier: 5.706A pdb=" N HIS C1048 " --> pdb=" O TYR C1067 " (cutoff:3.500A) Processing sheet with id=AB9, first strand: chain 'C' and resid 733 through 736 removed outlier: 4.192A pdb=" N LYS C 733 " --> pdb=" O LEU C 861 " (cutoff:3.500A) Processing sheet with id=AC1, first strand: chain 'C' and resid 787 through 790 removed outlier: 5.447A pdb=" N ILE C 788 " --> pdb=" O ASN B 703 " (cutoff:3.500A) No H-bonds generated for sheet with id=AC1 Processing sheet with id=AC2, first strand: chain 'C' and resid 1120 through 1122 Processing sheet with id=AC3, first strand: chain 'B' and resid 28 through 30 Processing sheet with id=AC4, first strand: chain 'B' and resid 43 through 44 removed outlier: 6.939A pdb=" N PHE B 43 " --> pdb=" O ARG D 567 " (cutoff:3.500A) removed outlier: 6.171A pdb=" N GLY D 566 " --> pdb=" O ASP D 574 " (cutoff:3.500A) removed outlier: 5.742A pdb=" N ASP D 574 " --> pdb=" O ILE D 587 " (cutoff:3.500A) Processing sheet with id=AC5, first strand: chain 'B' and resid 48 through 55 removed outlier: 3.509A pdb=" N HIS B 49 " --> pdb=" O LEU B 277 " (cutoff:3.500A) removed outlier: 6.648A pdb=" N LYS B 278 " --> pdb=" O THR B 286 " (cutoff:3.500A) Processing sheet with id=AC6, first strand: chain 'B' and resid 65 through 67 removed outlier: 3.610A pdb=" N PHE B 65 " --> pdb=" O TYR B 265 " (cutoff:3.500A) removed outlier: 3.533A pdb=" N TYR B 265 " --> pdb=" O PHE B 65 " (cutoff:3.500A) removed outlier: 3.602A pdb=" N ALA B 264 " --> pdb=" O THR B 95 " (cutoff:3.500A) removed outlier: 4.012A pdb=" N LYS B 187 " --> pdb=" O ILE B 210 " (cutoff:3.500A) removed outlier: 7.404A pdb=" N PHE B 201 " --> pdb=" O ASP B 228 " (cutoff:3.500A) removed outlier: 5.695A pdb=" N ASP B 228 " --> pdb=" O PHE B 201 " (cutoff:3.500A) removed outlier: 7.666A pdb=" N ILE B 203 " --> pdb=" O LEU B 226 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N GLU B 224 " --> pdb=" O SER B 205 " (cutoff:3.500A) Processing sheet with id=AC7, first strand: chain 'B' and resid 84 through 85 removed outlier: 3.541A pdb=" N LEU B 84 " --> pdb=" O PHE B 238 " (cutoff:3.500A) removed outlier: 3.652A pdb=" N GLY B 103 " --> pdb=" O LEU B 241 " (cutoff:3.500A) removed outlier: 6.423A pdb=" N ALA B 243 " --> pdb=" O ILE B 101 " (cutoff:3.500A) removed outlier: 7.164A pdb=" N ILE B 101 " --> pdb=" O ALA B 243 " (cutoff:3.500A) removed outlier: 6.817A pdb=" N ARG B 102 " --> pdb=" O ASN B 121 " (cutoff:3.500A) removed outlier: 3.770A pdb=" N LYS B 129 " --> pdb=" O LEU B 118 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N VAL B 120 " --> pdb=" O VAL B 127 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N VAL B 127 " --> pdb=" O VAL B 120 " (cutoff:3.500A) removed outlier: 3.849A pdb=" N PHE B 168 " --> pdb=" O VAL B 130 " (cutoff:3.500A) removed outlier: 8.053A pdb=" N GLU B 132 " --> pdb=" O CYS B 166 " (cutoff:3.500A) removed outlier: 7.661A pdb=" N CYS B 166 " --> pdb=" O GLU B 132 " (cutoff:3.500A) Processing sheet with id=AC8, first strand: chain 'B' and resid 156 through 157 removed outlier: 3.502A pdb=" N LEU B 244 " --> pdb=" O LEU B 141 " (cutoff:3.500A) Processing sheet with id=AC9, first strand: chain 'B' and resid 311 through 319 removed outlier: 3.740A pdb=" N THR B 599 " --> pdb=" O GLY B 311 " (cutoff:3.500A) removed outlier: 7.326A pdb=" N VAL B 595 " --> pdb=" O THR B 315 " (cutoff:3.500A) removed outlier: 4.617A pdb=" N ASN B 317 " --> pdb=" O GLY B 593 " (cutoff:3.500A) removed outlier: 5.941A pdb=" N GLY B 593 " --> pdb=" O ASN B 317 " (cutoff:3.500A) Processing sheet with id=AD1, first strand: chain 'B' and resid 325 through 328 removed outlier: 3.505A pdb=" N ARG B 328 " --> pdb=" O ASN B 542 " (cutoff:3.500A) Processing sheet with id=AD2, first strand: chain 'B' and resid 354 through 358 removed outlier: 4.048A pdb=" N ASN B 354 " --> pdb=" O SER B 399 " (cutoff:3.500A) removed outlier: 4.053A pdb=" N SER B 399 " --> pdb=" O ASN B 354 " (cutoff:3.500A) removed outlier: 3.788A pdb=" N ILE B 434 " --> pdb=" O VAL B 511 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N LEU B 513 " --> pdb=" O CYS B 432 " (cutoff:3.500A) removed outlier: 3.828A pdb=" N CYS B 432 " --> pdb=" O LEU B 513 " (cutoff:3.500A) Processing sheet with id=AD3, first strand: chain 'B' and resid 391 through 392 Processing sheet with id=AD4, first strand: chain 'B' and resid 452 through 454 Processing sheet with id=AD5, first strand: chain 'B' and resid 473 through 474 removed outlier: 3.536A pdb=" N TYR B 473 " --> pdb=" O TYR B 489 " (cutoff:3.500A) removed outlier: 3.656A pdb=" N TYR B 489 " --> pdb=" O TYR B 473 " (cutoff:3.500A) No H-bonds generated for sheet with id=AD5 Processing sheet with id=AD6, first strand: chain 'B' and resid 653 through 656 removed outlier: 5.664A pdb=" N GLU B 654 " --> pdb=" O ALA B 694 " (cutoff:3.500A) removed outlier: 7.868A pdb=" N THR B 696 " --> pdb=" O GLU B 654 " (cutoff:3.500A) removed outlier: 8.405A pdb=" N VAL B 656 " --> pdb=" O THR B 696 " (cutoff:3.500A) removed outlier: 6.600A pdb=" N ILE B 670 " --> pdb=" O ILE B 666 " (cutoff:3.500A) Processing sheet with id=AD7, first strand: chain 'B' and resid 711 through 727 removed outlier: 6.707A pdb=" N SER B 711 " --> pdb=" O THR B1076 " (cutoff:3.500A) removed outlier: 6.929A pdb=" N THR B1076 " --> pdb=" O SER B 711 " (cutoff:3.500A) removed outlier: 6.884A pdb=" N ALA B 713 " --> pdb=" O ASN B1074 " (cutoff:3.500A) removed outlier: 7.444A pdb=" N ASN B1074 " --> pdb=" O ALA B 713 " (cutoff:3.500A) removed outlier: 6.360A pdb=" N GLU B1072 " --> pdb=" O PRO B 715 " (cutoff:3.500A) removed outlier: 6.355A pdb=" N ASN B 717 " --> pdb=" O ALA B1070 " (cutoff:3.500A) removed outlier: 3.603A pdb=" N SER B 721 " --> pdb=" O THR B1066 " (cutoff:3.500A) removed outlier: 3.692A pdb=" N ALA B1056 " --> pdb=" O GLY B1059 " (cutoff:3.500A) removed outlier: 5.931A pdb=" N TYR B1067 " --> pdb=" O HIS B1048 " (cutoff:3.500A) removed outlier: 5.896A pdb=" N HIS B1048 " --> pdb=" O TYR B1067 " (cutoff:3.500A) Processing sheet with id=AD8, first strand: chain 'B' and resid 734 through 736 Processing sheet with id=AD9, first strand: chain 'B' and resid 787 through 789 removed outlier: 5.474A pdb=" N ILE B 788 " --> pdb=" O ASN D 703 " (cutoff:3.500A) No H-bonds generated for sheet with id=AD9 Processing sheet with id=AE1, first strand: chain 'B' and resid 1120 through 1122 Processing sheet with id=AE2, first strand: chain 'B' and resid 1094 through 1097 Processing sheet with id=AE3, first strand: chain 'D' and resid 28 through 31 removed outlier: 3.570A pdb=" N SER D 60 " --> pdb=" O SER D 31 " (cutoff:3.500A) removed outlier: 7.809A pdb=" N ASN D 61 " --> pdb=" O TYR D 269 " (cutoff:3.500A) removed outlier: 5.946A pdb=" N TYR D 269 " --> pdb=" O ASN D 61 " (cutoff:3.500A) removed outlier: 3.846A pdb=" N VAL D 267 " --> pdb=" O THR D 63 " (cutoff:3.500A) removed outlier: 3.710A pdb=" N ALA D 264 " --> pdb=" O THR D 95 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N LYS D 195 " --> pdb=" O LYS D 202 " (cutoff:3.500A) removed outlier: 7.070A pdb=" N PHE D 201 " --> pdb=" O ASP D 228 " (cutoff:3.500A) removed outlier: 5.192A pdb=" N ASP D 228 " --> pdb=" O PHE D 201 " (cutoff:3.500A) removed outlier: 7.635A pdb=" N ILE D 203 " --> pdb=" O LEU D 226 " (cutoff:3.500A) removed outlier: 3.599A pdb=" N GLU D 224 " --> pdb=" O SER D 205 " (cutoff:3.500A) Processing sheet with id=AE4, first strand: chain 'D' and resid 48 through 55 removed outlier: 3.540A pdb=" N THR D 51 " --> pdb=" O PHE D 275 " (cutoff:3.500A) removed outlier: 3.532A pdb=" N ASP D 53 " --> pdb=" O ARG D 273 " (cutoff:3.500A) removed outlier: 7.217A pdb=" N THR D 274 " --> pdb=" O ASP D 290 " (cutoff:3.500A) removed outlier: 4.877A pdb=" N ASP D 290 " --> pdb=" O THR D 274 " (cutoff:3.500A) removed outlier: 6.320A pdb=" N LEU D 276 " --> pdb=" O ALA D 288 " (cutoff:3.500A) removed outlier: 4.364A pdb=" N ALA D 288 " --> pdb=" O LEU D 276 " (cutoff:3.500A) removed outlier: 6.824A pdb=" N LYS D 278 " --> pdb=" O THR D 286 " (cutoff:3.500A) Processing sheet with id=AE5, first strand: chain 'D' and resid 84 through 85 removed outlier: 3.539A pdb=" N GLY D 142 " --> pdb=" O GLU D 156 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N GLU D 156 " --> pdb=" O GLY D 142 " (cutoff:3.500A) Processing sheet with id=AE6, first strand: chain 'D' and resid 84 through 85 removed outlier: 7.517A pdb=" N ARG D 237 " --> pdb=" O PHE D 106 " (cutoff:3.500A) removed outlier: 5.209A pdb=" N PHE D 106 " --> pdb=" O ARG D 237 " (cutoff:3.500A) removed outlier: 6.537A pdb=" N GLN D 239 " --> pdb=" O TRP D 104 " (cutoff:3.500A) removed outlier: 4.480A pdb=" N TRP D 104 " --> pdb=" O GLN D 239 " (cutoff:3.500A) removed outlier: 6.454A pdb=" N LEU D 241 " --> pdb=" O ARG D 102 " (cutoff:3.500A) removed outlier: 5.857A pdb=" N ARG D 102 " --> pdb=" O ASN D 121 " (cutoff:3.500A) removed outlier: 7.752A pdb=" N GLU D 132 " --> pdb=" O CYS D 166 " (cutoff:3.500A) removed outlier: 7.516A pdb=" N CYS D 166 " --> pdb=" O GLU D 132 " (cutoff:3.500A) Processing sheet with id=AE7, first strand: chain 'D' and resid 311 through 317 removed outlier: 7.138A pdb=" N VAL D 595 " --> pdb=" O THR D 315 " (cutoff:3.500A) Processing sheet with id=AE8, first strand: chain 'D' and resid 354 through 358 removed outlier: 3.692A pdb=" N ASN D 354 " --> pdb=" O SER D 399 " (cutoff:3.500A) removed outlier: 3.532A pdb=" N SER D 399 " --> pdb=" O ASN D 354 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N ILE D 402 " --> pdb=" O TYR D 508 " (cutoff:3.500A) removed outlier: 3.606A pdb=" N TRP D 436 " --> pdb=" O ARG D 509 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N VAL D 511 " --> pdb=" O ILE D 434 " (cutoff:3.500A) removed outlier: 3.809A pdb=" N ILE D 434 " --> pdb=" O VAL D 511 " (cutoff:3.500A) Processing sheet with id=AE9, first strand: chain 'D' and resid 452 through 454 Processing sheet with id=AF1, first strand: chain 'D' and resid 473 through 474 Processing sheet with id=AF2, first strand: chain 'D' and resid 654 through 656 removed outlier: 5.746A pdb=" N GLU D 654 " --> pdb=" O ALA D 694 " (cutoff:3.500A) removed outlier: 8.104A pdb=" N THR D 696 " --> pdb=" O GLU D 654 " (cutoff:3.500A) removed outlier: 8.377A pdb=" N VAL D 656 " --> pdb=" O THR D 696 " (cutoff:3.500A) removed outlier: 6.634A pdb=" N ILE D 670 " --> pdb=" O ILE D 666 " (cutoff:3.500A) Processing sheet with id=AF3, first strand: chain 'D' and resid 711 through 715 removed outlier: 3.761A pdb=" N ILE D 714 " --> pdb=" O LYS D1073 " (cutoff:3.500A) removed outlier: 3.798A pdb=" N LYS D1073 " --> pdb=" O ILE D 714 " (cutoff:3.500A) Processing sheet with id=AF4, first strand: chain 'D' and resid 718 through 728 removed outlier: 3.541A pdb=" N ALA D1056 " --> pdb=" O GLY D1059 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N MET D1050 " --> pdb=" O VAL D1065 " (cutoff:3.500A) removed outlier: 5.745A pdb=" N TYR D1067 " --> pdb=" O HIS D1048 " (cutoff:3.500A) removed outlier: 5.940A pdb=" N HIS D1048 " --> pdb=" O TYR D1067 " (cutoff:3.500A) Processing sheet with id=AF5, first strand: chain 'D' and resid 734 through 736 Processing sheet with id=AF6, first strand: chain 'D' and resid 1120 through 1122 Processing sheet with id=AF7, first strand: chain 'D' and resid 1094 through 1097 1152 hydrogen bonds defined for protein. 3228 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: 15.02 Time building geometry restraints manager: 13.44 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.21 - 1.34: 9181 1.34 - 1.46: 6812 1.46 - 1.58: 15442 1.58 - 1.70: 2 1.70 - 1.83: 196 Bond restraints: 31633 Sorted by residual: bond pdb=" C GLN D 271 " pdb=" N PRO D 272 " ideal model delta sigma weight residual 1.334 1.467 -0.133 2.34e-02 1.83e+03 3.24e+01 bond pdb=" C1 NAG S 1 " pdb=" C2 NAG S 1 " ideal model delta sigma weight residual 1.532 1.634 -0.102 2.00e-02 2.50e+03 2.59e+01 bond pdb=" C PRO C 25 " pdb=" N PRO C 26 " ideal model delta sigma weight residual 1.334 1.451 -0.117 2.34e-02 1.83e+03 2.49e+01 bond pdb=" C1 NAG F 1 " pdb=" C2 NAG F 1 " ideal model delta sigma weight residual 1.532 1.631 -0.099 2.00e-02 2.50e+03 2.43e+01 bond pdb=" C PRO D 25 " pdb=" N PRO D 26 " ideal model delta sigma weight residual 1.334 1.442 -0.108 2.34e-02 1.83e+03 2.13e+01 ... (remaining 31628 not shown) Histogram of bond angle deviations from ideal: 98.41 - 105.52: 716 105.52 - 112.64: 16813 112.64 - 119.75: 9470 119.75 - 126.86: 15660 126.86 - 133.98: 368 Bond angle restraints: 43027 Sorted by residual: angle pdb=" N VAL B 16 " pdb=" CA VAL B 16 " pdb=" C VAL B 16 " ideal model delta sigma weight residual 108.84 116.13 -7.29 1.32e+00 5.74e-01 3.05e+01 angle pdb=" N ASN D 149 " pdb=" CA ASN D 149 " pdb=" C ASN D 149 " ideal model delta sigma weight residual 110.80 102.11 8.69 2.13e+00 2.20e-01 1.67e+01 angle pdb=" C2 NAG F 1 " pdb=" C1 NAG F 1 " pdb=" O5 NAG F 1 " ideal model delta sigma weight residual 110.06 98.41 11.65 3.00e+00 1.11e-01 1.51e+01 angle pdb=" C6 NAG Q 2 " pdb=" C5 NAG Q 2 " pdb=" O5 NAG Q 2 " ideal model delta sigma weight residual 108.73 120.35 -11.62 3.00e+00 1.11e-01 1.50e+01 angle pdb=" C2 NAG S 1 " pdb=" C1 NAG S 1 " pdb=" O5 NAG S 1 " ideal model delta sigma weight residual 110.06 98.84 11.22 3.00e+00 1.11e-01 1.40e+01 ... (remaining 43022 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 15.84: 19170 15.84 - 31.69: 416 31.69 - 47.53: 132 47.53 - 63.37: 36 63.37 - 79.22: 2 Dihedral angle restraints: 19756 sinusoidal: 8681 harmonic: 11075 Sorted by residual: dihedral pdb=" CA PRO A 146 " pdb=" C PRO A 146 " pdb=" N GLY A 147 " pdb=" CA GLY A 147 " ideal model delta harmonic sigma weight residual -180.00 -158.58 -21.42 0 5.00e+00 4.00e-02 1.83e+01 dihedral pdb=" CA ASN C 149 " pdb=" C ASN C 149 " pdb=" N LYS C 150 " pdb=" CA LYS C 150 " ideal model delta harmonic sigma weight residual 180.00 -160.37 -19.63 0 5.00e+00 4.00e-02 1.54e+01 dihedral pdb=" CA ASN B 149 " pdb=" C ASN B 149 " pdb=" N LYS B 150 " pdb=" CA LYS B 150 " ideal model delta harmonic sigma weight residual 180.00 -161.14 -18.86 0 5.00e+00 4.00e-02 1.42e+01 ... (remaining 19753 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.165: 4967 0.165 - 0.331: 40 0.331 - 0.496: 6 0.496 - 0.662: 1 0.662 - 0.827: 4 Chirality restraints: 5018 Sorted by residual: chirality pdb=" C1 NAG F 2 " pdb=" O4 NAG F 1 " pdb=" C2 NAG F 2 " pdb=" O5 NAG F 2 " both_signs ideal model delta sigma weight residual False -2.40 -1.67 -0.73 2.00e-02 2.50e+03 1.34e+03 chirality pdb=" C1 NAG J 2 " pdb=" O4 NAG J 1 " pdb=" C2 NAG J 2 " pdb=" O5 NAG J 2 " both_signs ideal model delta sigma weight residual False -2.40 -1.73 -0.67 2.00e-02 2.50e+03 1.13e+03 chirality pdb=" C1 NAG G 2 " pdb=" O4 NAG G 1 " pdb=" C2 NAG G 2 " pdb=" O5 NAG G 2 " both_signs ideal model delta sigma weight residual False -2.40 -2.13 -0.27 2.00e-02 2.50e+03 1.78e+02 ... (remaining 5015 not shown) Planarity restraints: 5535 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C2 NAG G 1 " 0.353 2.00e-02 2.50e+03 3.05e-01 1.16e+03 pdb=" C7 NAG G 1 " -0.083 2.00e-02 2.50e+03 pdb=" C8 NAG G 1 " 0.111 2.00e-02 2.50e+03 pdb=" N2 NAG G 1 " -0.542 2.00e-02 2.50e+03 pdb=" O7 NAG G 1 " 0.162 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C2 NAG J 1 " -0.352 2.00e-02 2.50e+03 3.01e-01 1.14e+03 pdb=" C7 NAG J 1 " 0.087 2.00e-02 2.50e+03 pdb=" C8 NAG J 1 " -0.151 2.00e-02 2.50e+03 pdb=" N2 NAG J 1 " 0.535 2.00e-02 2.50e+03 pdb=" O7 NAG J 1 " -0.119 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C2 NAG F 1 " -0.324 2.00e-02 2.50e+03 2.84e-01 1.01e+03 pdb=" C7 NAG F 1 " 0.075 2.00e-02 2.50e+03 pdb=" C8 NAG F 1 " -0.073 2.00e-02 2.50e+03 pdb=" N2 NAG F 1 " 0.504 2.00e-02 2.50e+03 pdb=" O7 NAG F 1 " -0.181 2.00e-02 2.50e+03 ... (remaining 5532 not shown) Histogram of nonbonded interaction distances: 1.52 - 2.19: 12 2.19 - 2.87: 10793 2.87 - 3.55: 41667 3.55 - 4.22: 74948 4.22 - 4.90: 124000 Nonbonded interactions: 251420 Sorted by model distance: nonbonded pdb=" O SER B 704 " pdb=" C8 NAG N 2 " model vdw 1.519 3.460 nonbonded pdb=" OG1 THR D1100 " pdb=" C1 NAG S 1 " model vdw 1.593 3.470 nonbonded pdb=" OG1 THR C1100 " pdb=" C1 NAG F 1 " model vdw 1.594 3.470 nonbonded pdb=" O ASN D 122 " pdb=" OE2 GLU D 154 " model vdw 1.947 3.040 nonbonded pdb=" O ASN C 343 " pdb=" OD1 ASN C 343 " model vdw 2.000 3.040 ... (remaining 251415 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 'B' and (resid 16 through 827 or resid 849 through 1147 or resid 1301 thr \ ough 1311)) selection = chain 'C' selection = (chain 'D' and (resid 16 through 827 or resid 849 through 1147 or resid 1301 thr \ ough 1311)) } ncs_group { reference = chain 'E' selection = chain 'F' selection = chain 'G' selection = chain 'H' selection = chain 'I' selection = chain 'J' selection = chain 'K' selection = chain 'L' selection = chain 'M' selection = chain 'N' selection = chain 'O' selection = chain 'P' selection = chain 'Q' selection = chain 'R' selection = chain 'S' selection = chain 'T' selection = chain 'U' selection = chain 'V' } 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: 4.070 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.030 Extract box with map and model: 14.610 Check model and map are aligned: 0.490 Set scattering table: 0.270 Process input model: 88.530 Find NCS groups from input model: 2.300 Set up NCS constraints: 0.410 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.000 Load rotamer database and sin/cos tables:2.930 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 113.640 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.5582 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 : 0.004 0.133 31633 Z= 0.224 Angle : 0.572 11.649 43027 Z= 0.293 Chirality : 0.055 0.827 5018 Planarity : 0.017 0.305 5481 Dihedral : 7.933 79.218 12500 Min Nonbonded Distance : 1.519 Molprobity Statistics. All-atom Clashscore : 10.96 Ramachandran Plot: Outliers : 0.05 % Allowed : 4.20 % Favored : 95.74 % Rotamer: Outliers : 0.21 % Allowed : 0.24 % Favored : 99.55 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.55 % 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: -2.40 (0.11), residues: 3760 helix: -2.81 (0.11), residues: 970 sheet: -1.12 (0.15), residues: 736 loop : -1.05 (0.12), residues: 2054 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.020 0.001 TRP C 64 HIS 0.003 0.001 HIS A 34 PHE 0.013 0.001 PHE B 32 TYR 0.019 0.001 TYR B 495 ARG 0.007 0.000 ARG B1039 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7520 Ramachandran restraints generated. 3760 Oldfield, 0 Emsley, 3760 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7520 Ramachandran restraints generated. 3760 Oldfield, 0 Emsley, 3760 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1050 residues out of total 3326 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 7 poor density : 1043 time to evaluate : 3.545 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: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 360 MET cc_start: 0.4330 (ttp) cc_final: 0.4069 (ptm) REVERT: C 54 LEU cc_start: 0.8273 (mt) cc_final: 0.7875 (mt) REVERT: C 90 VAL cc_start: 0.7508 (t) cc_final: 0.6962 (p) REVERT: C 240 THR cc_start: 0.7748 (m) cc_final: 0.7184 (p) REVERT: C 271 GLN cc_start: 0.8500 (mt0) cc_final: 0.7793 (mp10) REVERT: C 296 LEU cc_start: 0.8534 (tp) cc_final: 0.8284 (tt) REVERT: C 380 TYR cc_start: 0.5635 (m-10) cc_final: 0.5433 (m-10) REVERT: C 400 PHE cc_start: 0.7356 (p90) cc_final: 0.6938 (p90) REVERT: C 505 TYR cc_start: 0.4174 (m-80) cc_final: 0.3929 (m-80) REVERT: C 596 SER cc_start: 0.8476 (m) cc_final: 0.7877 (p) REVERT: C 611 LEU cc_start: 0.9451 (tp) cc_final: 0.9089 (tt) REVERT: C 698 SER cc_start: 0.8410 (t) cc_final: 0.7688 (p) REVERT: C 729 VAL cc_start: 0.9431 (t) cc_final: 0.9186 (m) REVERT: C 730 SER cc_start: 0.8378 (t) cc_final: 0.8165 (p) REVERT: C 740 MET cc_start: 0.6832 (mtp) cc_final: 0.6530 (mtp) REVERT: C 752 LEU cc_start: 0.8852 (mt) cc_final: 0.8557 (mp) REVERT: C 775 ASP cc_start: 0.7379 (m-30) cc_final: 0.7079 (m-30) REVERT: C 788 ILE cc_start: 0.7877 (mt) cc_final: 0.7630 (mm) REVERT: C 882 ILE cc_start: 0.7341 (mt) cc_final: 0.6999 (mt) REVERT: C 895 GLN cc_start: 0.7259 (pt0) cc_final: 0.6932 (pm20) REVERT: C 913 GLN cc_start: 0.8421 (pt0) cc_final: 0.7911 (pm20) REVERT: C 933 LYS cc_start: 0.8366 (mttt) cc_final: 0.7893 (tptt) REVERT: C 962 LEU cc_start: 0.8880 (tp) cc_final: 0.8644 (tp) REVERT: C 1012 LEU cc_start: 0.9193 (mt) cc_final: 0.8988 (mt) REVERT: B 22 THR cc_start: 0.6027 (m) cc_final: 0.5731 (t) REVERT: B 51 THR cc_start: 0.6929 (t) cc_final: 0.6673 (t) REVERT: B 106 PHE cc_start: 0.5604 (m-10) cc_final: 0.5070 (m-80) REVERT: B 201 PHE cc_start: 0.5531 (t80) cc_final: 0.5091 (t80) REVERT: B 302 THR cc_start: 0.8720 (m) cc_final: 0.8499 (t) REVERT: B 342 PHE cc_start: 0.5437 (t80) cc_final: 0.5019 (t80) REVERT: B 451 TYR cc_start: 0.3452 (m-10) cc_final: 0.3222 (m-10) REVERT: B 500 THR cc_start: 0.5345 (p) cc_final: 0.4731 (t) REVERT: B 563 GLN cc_start: 0.6323 (mt0) cc_final: 0.6003 (mp10) REVERT: B 697 MET cc_start: 0.7688 (ttt) cc_final: 0.7440 (ttp) REVERT: B 737 ASP cc_start: 0.7712 (t0) cc_final: 0.7335 (t0) REVERT: B 751 ASN cc_start: 0.8336 (m-40) cc_final: 0.7262 (m110) REVERT: B 752 LEU cc_start: 0.8683 (mt) cc_final: 0.7757 (mt) REVERT: B 778 THR cc_start: 0.8062 (p) cc_final: 0.7793 (p) REVERT: B 780 GLU cc_start: 0.7914 (mt-10) cc_final: 0.7503 (mm-30) REVERT: B 803 SER cc_start: 0.8424 (p) cc_final: 0.8208 (m) REVERT: B 804 GLN cc_start: 0.8406 (mp10) cc_final: 0.8204 (mm-40) REVERT: B 854 LYS cc_start: 0.5443 (ttpt) cc_final: 0.4993 (tmmt) REVERT: B 872 GLN cc_start: 0.7693 (mt0) cc_final: 0.7312 (tp-100) REVERT: B 931 ILE cc_start: 0.9186 (mm) cc_final: 0.8929 (mt) REVERT: B 950 ASP cc_start: 0.7622 (m-30) cc_final: 0.7362 (m-30) REVERT: B 955 ASN cc_start: 0.8419 (m-40) cc_final: 0.8031 (t0) REVERT: B 960 ASN cc_start: 0.8003 (m-40) cc_final: 0.7601 (t0) REVERT: B 979 ASP cc_start: 0.7853 (m-30) cc_final: 0.7548 (t0) REVERT: B 994 ASP cc_start: 0.7672 (t70) cc_final: 0.7127 (m-30) REVERT: B 1029 MET cc_start: 0.8463 (tpp) cc_final: 0.8082 (tpp) REVERT: B 1045 LYS cc_start: 0.7903 (tttt) cc_final: 0.7323 (mttt) REVERT: B 1105 THR cc_start: 0.8534 (p) cc_final: 0.7939 (p) REVERT: B 1125 ASN cc_start: 0.7997 (p0) cc_final: 0.7692 (m-40) REVERT: D 267 VAL cc_start: 0.7904 (t) cc_final: 0.7664 (t) REVERT: D 396 TYR cc_start: 0.5773 (m-80) cc_final: 0.4902 (m-10) REVERT: D 398 ASP cc_start: 0.5261 (m-30) cc_final: 0.4995 (m-30) REVERT: D 664 ILE cc_start: 0.9293 (mt) cc_final: 0.9056 (mt) REVERT: D 673 SER cc_start: 0.8318 (t) cc_final: 0.7930 (m) REVERT: D 730 SER cc_start: 0.8689 (t) cc_final: 0.7980 (p) REVERT: D 737 ASP cc_start: 0.7874 (t0) cc_final: 0.7402 (p0) REVERT: D 761 THR cc_start: 0.8592 (m) cc_final: 0.8352 (p) REVERT: D 804 GLN cc_start: 0.7585 (mp10) cc_final: 0.7110 (mp10) REVERT: D 875 SER cc_start: 0.8669 (t) cc_final: 0.8465 (m) REVERT: D 902 MET cc_start: 0.8592 (mmm) cc_final: 0.8304 (mmt) REVERT: D 974 SER cc_start: 0.8473 (t) cc_final: 0.8085 (p) REVERT: D 1047 TYR cc_start: 0.8624 (m-80) cc_final: 0.8342 (m-80) outliers start: 7 outliers final: 3 residues processed: 1049 average time/residue: 0.4238 time to fit residues: 700.9293 Evaluate side-chains 534 residues out of total 3326 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 3 poor density : 531 time to evaluate : 3.770 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain C residue 1074 ASN Chi-restraints excluded: chain D residue 282 ASN Chi-restraints excluded: chain D residue 1133 VAL Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 377 random chunks: chunk 318 optimal weight: 10.0000 chunk 285 optimal weight: 8.9990 chunk 158 optimal weight: 3.9990 chunk 97 optimal weight: 0.9990 chunk 192 optimal weight: 0.9990 chunk 152 optimal weight: 0.7980 chunk 295 optimal weight: 6.9990 chunk 114 optimal weight: 2.9990 chunk 179 optimal weight: 2.9990 chunk 219 optimal weight: 0.4980 chunk 342 optimal weight: 2.9990 overall best weight: 1.2586 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 24 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 51 ASN A 58 ASN A 300 GLN ** A 373 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 378 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 401 HIS A 540 HIS A 546 ASN C 30 ASN C 87 ASN C 137 ASN C 409 GLN ** C 422 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 498 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 519 HIS C 536 ASN ** C 564 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 895 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 935 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 949 GLN C 965 GLN C1005 GLN C1071 GLN C1119 ASN B 52 GLN B 66 HIS B 125 ASN B 207 HIS B 317 ASN B 388 ASN B 580 GLN B 644 GLN B 774 GLN B 856 ASN B 895 GLN ** B 901 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 965 GLN B1101 HIS B1106 GLN ** D 69 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 188 ASN D 196 ASN D 321 GLN D 394 ASN D 481 ASN D 498 GLN D 519 HIS ** D 564 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 901 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 913 GLN ** D 965 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 39 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.5835 moved from start: 0.3534 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.075 31633 Z= 0.280 Angle : 0.730 13.881 43027 Z= 0.363 Chirality : 0.050 0.433 5018 Planarity : 0.005 0.050 5481 Dihedral : 7.039 58.917 5588 Min Nonbonded Distance : 2.051 Molprobity Statistics. All-atom Clashscore : 17.68 Ramachandran Plot: Outliers : 0.08 % Allowed : 2.34 % Favored : 97.58 % Rotamer: Outliers : 3.49 % Allowed : 9.11 % Favored : 87.40 % Cbeta Deviations : 0.03 % Peptide Plane: Cis-proline : 0.55 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.35 (0.12), residues: 3760 helix: -0.74 (0.15), residues: 1012 sheet: -0.66 (0.16), residues: 700 loop : -1.00 (0.12), residues: 2048 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.038 0.002 TRP C 64 HIS 0.008 0.001 HIS A 239 PHE 0.036 0.002 PHE B 201 TYR 0.024 0.002 TYR D 269 ARG 0.009 0.001 ARG D 273 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7520 Ramachandran restraints generated. 3760 Oldfield, 0 Emsley, 3760 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7520 Ramachandran restraints generated. 3760 Oldfield, 0 Emsley, 3760 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 690 residues out of total 3326 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 116 poor density : 574 time to evaluate : 3.460 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: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 41 TYR cc_start: 0.5056 (t80) cc_final: 0.4636 (t80) REVERT: A 45 LEU cc_start: 0.5343 (OUTLIER) cc_final: 0.4829 (mt) REVERT: A 63 ASN cc_start: 0.6405 (m-40) cc_final: 0.5903 (t0) REVERT: A 168 TRP cc_start: 0.1208 (t-100) cc_final: 0.0295 (t60) REVERT: A 360 MET cc_start: 0.4694 (ttp) cc_final: 0.4134 (ptm) REVERT: A 428 PHE cc_start: 0.5438 (m-80) cc_final: 0.5181 (m-80) REVERT: A 474 MET cc_start: 0.2609 (tpp) cc_final: 0.2292 (tpp) REVERT: A 592 PHE cc_start: 0.3657 (t80) cc_final: 0.3326 (t80) REVERT: C 240 THR cc_start: 0.7594 (m) cc_final: 0.7247 (p) REVERT: C 270 LEU cc_start: 0.8177 (OUTLIER) cc_final: 0.7108 (tp) REVERT: C 271 GLN cc_start: 0.8280 (mt0) cc_final: 0.7614 (mp10) REVERT: C 276 LEU cc_start: 0.7410 (tp) cc_final: 0.7174 (tp) REVERT: C 290 ASP cc_start: 0.7996 (t0) cc_final: 0.7631 (t0) REVERT: C 380 TYR cc_start: 0.5999 (m-80) cc_final: 0.5211 (m-10) REVERT: C 596 SER cc_start: 0.8554 (m) cc_final: 0.8099 (p) REVERT: C 614 ASP cc_start: 0.7301 (t0) cc_final: 0.6941 (t0) REVERT: C 698 SER cc_start: 0.8388 (t) cc_final: 0.7628 (p) REVERT: C 730 SER cc_start: 0.8500 (t) cc_final: 0.8176 (p) REVERT: C 756 TYR cc_start: 0.7820 (m-10) cc_final: 0.7581 (m-10) REVERT: C 775 ASP cc_start: 0.7265 (m-30) cc_final: 0.6668 (m-30) REVERT: C 779 GLN cc_start: 0.8059 (mt0) cc_final: 0.7825 (mm-40) REVERT: C 780 GLU cc_start: 0.8249 (pt0) cc_final: 0.7269 (pt0) REVERT: C 895 GLN cc_start: 0.7704 (pt0) cc_final: 0.6858 (pm20) REVERT: C 959 LEU cc_start: 0.8509 (OUTLIER) cc_final: 0.8207 (mt) REVERT: C 965 GLN cc_start: 0.8139 (mm110) cc_final: 0.7887 (mt0) REVERT: C 988 GLU cc_start: 0.8159 (mt-10) cc_final: 0.7830 (pt0) REVERT: B 309 GLU cc_start: 0.6837 (tm-30) cc_final: 0.6610 (tm-30) REVERT: B 452 LEU cc_start: 0.6813 (OUTLIER) cc_final: 0.6585 (mt) REVERT: B 500 THR cc_start: 0.5197 (p) cc_final: 0.4710 (t) REVERT: B 563 GLN cc_start: 0.7109 (mt0) cc_final: 0.6306 (mp10) REVERT: B 654 GLU cc_start: 0.7893 (tt0) cc_final: 0.7668 (pt0) REVERT: B 660 TYR cc_start: 0.8367 (m-80) cc_final: 0.7841 (m-80) REVERT: B 697 MET cc_start: 0.7738 (ttt) cc_final: 0.7524 (ttp) REVERT: B 731 MET cc_start: 0.8811 (ttp) cc_final: 0.7932 (ptm) REVERT: B 737 ASP cc_start: 0.7994 (t0) cc_final: 0.7578 (t0) REVERT: B 751 ASN cc_start: 0.8162 (m-40) cc_final: 0.7876 (m110) REVERT: B 780 GLU cc_start: 0.8219 (mt-10) cc_final: 0.7925 (mm-30) REVERT: B 803 SER cc_start: 0.8540 (p) cc_final: 0.8238 (m) REVERT: B 804 GLN cc_start: 0.8591 (mp10) cc_final: 0.8259 (mm-40) REVERT: B 931 ILE cc_start: 0.9213 (mm) cc_final: 0.8985 (mt) REVERT: B 950 ASP cc_start: 0.7864 (m-30) cc_final: 0.7322 (m-30) REVERT: B 953 ASN cc_start: 0.8675 (m-40) cc_final: 0.8115 (m110) REVERT: B 955 ASN cc_start: 0.8334 (m-40) cc_final: 0.8080 (t0) REVERT: B 960 ASN cc_start: 0.8132 (m-40) cc_final: 0.7620 (t0) REVERT: B 979 ASP cc_start: 0.7958 (m-30) cc_final: 0.7734 (t70) REVERT: B 994 ASP cc_start: 0.7257 (t70) cc_final: 0.6909 (m-30) REVERT: B 1029 MET cc_start: 0.8595 (tpp) cc_final: 0.8230 (tpp) REVERT: B 1045 LYS cc_start: 0.7985 (tttt) cc_final: 0.7510 (mttt) REVERT: D 270 LEU cc_start: 0.6040 (mt) cc_final: 0.5743 (mp) REVERT: D 298 GLU cc_start: 0.9043 (tp30) cc_final: 0.8360 (mt-10) REVERT: D 304 LYS cc_start: 0.7915 (mttt) cc_final: 0.7275 (tttt) REVERT: D 321 GLN cc_start: 0.7044 (OUTLIER) cc_final: 0.4944 (pt0) REVERT: D 394 ASN cc_start: 0.4595 (OUTLIER) cc_final: 0.4071 (t160) REVERT: D 396 TYR cc_start: 0.5723 (m-80) cc_final: 0.4761 (m-10) REVERT: D 751 ASN cc_start: 0.8326 (m110) cc_final: 0.7733 (p0) REVERT: D 752 LEU cc_start: 0.8951 (mt) cc_final: 0.8723 (mt) REVERT: D 804 GLN cc_start: 0.7735 (mp10) cc_final: 0.7152 (mp10) REVERT: D 869 MET cc_start: 0.8721 (mtm) cc_final: 0.8468 (ttm) REVERT: D 875 SER cc_start: 0.8800 (t) cc_final: 0.8378 (m) REVERT: D 915 VAL cc_start: 0.7991 (OUTLIER) cc_final: 0.7777 (m) REVERT: D 974 SER cc_start: 0.8780 (t) cc_final: 0.8508 (p) REVERT: D 984 LEU cc_start: 0.6135 (mt) cc_final: 0.5232 (mt) REVERT: D 1030 SER cc_start: 0.8887 (m) cc_final: 0.8560 (m) outliers start: 116 outliers final: 72 residues processed: 651 average time/residue: 0.3866 time to fit residues: 411.9572 Evaluate side-chains 522 residues out of total 3326 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 79 poor density : 443 time to evaluate : 3.176 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 45 LEU Chi-restraints excluded: chain A residue 275 TRP Chi-restraints excluded: chain A residue 295 ASP Chi-restraints excluded: chain A residue 494 ASP Chi-restraints excluded: chain C residue 42 VAL Chi-restraints excluded: chain C residue 104 TRP Chi-restraints excluded: chain C residue 176 LEU Chi-restraints excluded: chain C residue 221 SER Chi-restraints excluded: chain C residue 269 TYR Chi-restraints excluded: chain C residue 270 LEU Chi-restraints excluded: chain C residue 284 THR Chi-restraints excluded: chain C residue 305 SER Chi-restraints excluded: chain C residue 430 THR Chi-restraints excluded: chain C residue 516 GLU Chi-restraints excluded: chain C residue 553 THR Chi-restraints excluded: chain C residue 573 THR Chi-restraints excluded: chain C residue 597 VAL Chi-restraints excluded: chain C residue 651 ILE Chi-restraints excluded: chain C residue 709 ASN Chi-restraints excluded: chain C residue 805 ILE Chi-restraints excluded: chain C residue 821 LEU Chi-restraints excluded: chain C residue 866 THR Chi-restraints excluded: chain C residue 934 ILE Chi-restraints excluded: chain C residue 959 LEU Chi-restraints excluded: chain C residue 963 VAL Chi-restraints excluded: chain C residue 1001 LEU Chi-restraints excluded: chain C residue 1074 ASN Chi-restraints excluded: chain B residue 54 LEU Chi-restraints excluded: chain B residue 105 ILE Chi-restraints excluded: chain B residue 213 VAL Chi-restraints excluded: chain B residue 269 TYR Chi-restraints excluded: chain B residue 284 THR Chi-restraints excluded: chain B residue 329 PHE Chi-restraints excluded: chain B residue 366 SER Chi-restraints excluded: chain B residue 367 VAL Chi-restraints excluded: chain B residue 386 LYS Chi-restraints excluded: chain B residue 388 ASN Chi-restraints excluded: chain B residue 452 LEU Chi-restraints excluded: chain B residue 468 ILE Chi-restraints excluded: chain B residue 572 THR Chi-restraints excluded: chain B residue 573 THR Chi-restraints excluded: chain B residue 664 ILE Chi-restraints excluded: chain B residue 723 THR Chi-restraints excluded: chain B residue 727 LEU Chi-restraints excluded: chain B residue 730 SER Chi-restraints excluded: chain B residue 770 ILE Chi-restraints excluded: chain B residue 821 LEU Chi-restraints excluded: chain B residue 866 THR Chi-restraints excluded: chain B residue 884 SER Chi-restraints excluded: chain B residue 912 THR Chi-restraints excluded: chain B residue 922 LEU Chi-restraints excluded: chain B residue 925 ASN Chi-restraints excluded: chain B residue 951 VAL Chi-restraints excluded: chain B residue 990 GLU Chi-restraints excluded: chain B residue 991 VAL Chi-restraints excluded: chain B residue 1001 LEU Chi-restraints excluded: chain B residue 1063 LEU Chi-restraints excluded: chain B residue 1083 HIS Chi-restraints excluded: chain D residue 178 ASP Chi-restraints excluded: chain D residue 282 ASN Chi-restraints excluded: chain D residue 321 GLN Chi-restraints excluded: chain D residue 385 THR Chi-restraints excluded: chain D residue 394 ASN Chi-restraints excluded: chain D residue 513 LEU Chi-restraints excluded: chain D residue 592 PHE Chi-restraints excluded: chain D residue 604 THR Chi-restraints excluded: chain D residue 610 VAL Chi-restraints excluded: chain D residue 616 ASN Chi-restraints excluded: chain D residue 709 ASN Chi-restraints excluded: chain D residue 735 SER Chi-restraints excluded: chain D residue 778 THR Chi-restraints excluded: chain D residue 878 LEU Chi-restraints excluded: chain D residue 915 VAL Chi-restraints excluded: chain D residue 939 SER Chi-restraints excluded: chain D residue 991 VAL Chi-restraints excluded: chain D residue 1101 HIS Chi-restraints excluded: chain D residue 1119 ASN Chi-restraints excluded: chain D residue 1133 VAL Chi-restraints excluded: chain D residue 1146 ASP Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 377 random chunks: chunk 190 optimal weight: 0.4980 chunk 106 optimal weight: 0.0570 chunk 284 optimal weight: 0.9980 chunk 233 optimal weight: 0.7980 chunk 94 optimal weight: 5.9990 chunk 342 optimal weight: 0.9990 chunk 370 optimal weight: 2.9990 chunk 305 optimal weight: 5.9990 chunk 340 optimal weight: 0.7980 chunk 116 optimal weight: 0.0040 chunk 275 optimal weight: 0.3980 overall best weight: 0.3510 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 24 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 51 ASN A 58 ASN ** A 373 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 522 GLN C 30 ASN C 125 ASN C 188 ASN C 239 GLN ** C 245 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 481 ASN ** C 498 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 564 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 641 ASN ** C 755 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 774 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 895 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 935 GLN ** B 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 314 GLN B 437 ASN B 501 ASN B 580 GLN B 856 ASN ** B 901 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 69 HIS ** D 321 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 394 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 641 ASN D 895 GLN ** D 901 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 965 GLN Total number of N/Q/H flips: 19 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.5829 moved from start: 0.4063 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.081 31633 Z= 0.181 Angle : 0.626 13.648 43027 Z= 0.311 Chirality : 0.046 0.303 5018 Planarity : 0.004 0.048 5481 Dihedral : 6.599 59.669 5588 Min Nonbonded Distance : 2.110 Molprobity Statistics. All-atom Clashscore : 15.77 Ramachandran Plot: Outliers : 0.05 % Allowed : 2.61 % Favored : 97.34 % Rotamer: Outliers : 2.65 % Allowed : 11.79 % Favored : 85.57 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.55 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.95 (0.12), residues: 3760 helix: -0.04 (0.16), residues: 1018 sheet: -0.49 (0.17), residues: 710 loop : -0.94 (0.13), residues: 2032 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.023 0.002 TRP B 886 HIS 0.007 0.001 HIS B1101 PHE 0.023 0.002 PHE C 817 TYR 0.026 0.002 TYR C 495 ARG 0.014 0.001 ARG A 115 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7520 Ramachandran restraints generated. 3760 Oldfield, 0 Emsley, 3760 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7520 Ramachandran restraints generated. 3760 Oldfield, 0 Emsley, 3760 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 601 residues out of total 3326 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 88 poor density : 513 time to evaluate : 3.439 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: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 41 TYR cc_start: 0.5020 (t80) cc_final: 0.4520 (t80) REVERT: A 45 LEU cc_start: 0.5446 (OUTLIER) cc_final: 0.4822 (mt) REVERT: A 94 LYS cc_start: 0.4657 (OUTLIER) cc_final: 0.4310 (mtpp) REVERT: A 168 TRP cc_start: 0.1158 (t-100) cc_final: 0.0231 (t60) REVERT: A 360 MET cc_start: 0.4648 (ttp) cc_final: 0.4148 (ptm) REVERT: A 428 PHE cc_start: 0.5587 (m-80) cc_final: 0.5346 (m-80) REVERT: A 554 LEU cc_start: -0.0607 (tp) cc_final: -0.1102 (tp) REVERT: C 52 GLN cc_start: 0.7700 (tt0) cc_final: 0.7356 (tp40) REVERT: C 110 LEU cc_start: 0.7560 (OUTLIER) cc_final: 0.6364 (tt) REVERT: C 135 PHE cc_start: 0.6185 (t80) cc_final: 0.5493 (t80) REVERT: C 240 THR cc_start: 0.7516 (m) cc_final: 0.7151 (p) REVERT: C 270 LEU cc_start: 0.8064 (OUTLIER) cc_final: 0.6807 (tp) REVERT: C 271 GLN cc_start: 0.8373 (mt0) cc_final: 0.7708 (mp10) REVERT: C 276 LEU cc_start: 0.7332 (tp) cc_final: 0.7061 (tp) REVERT: C 596 SER cc_start: 0.8418 (m) cc_final: 0.7959 (p) REVERT: C 614 ASP cc_start: 0.7062 (t0) cc_final: 0.6533 (t0) REVERT: C 698 SER cc_start: 0.8477 (t) cc_final: 0.7723 (p) REVERT: C 730 SER cc_start: 0.8452 (t) cc_final: 0.8234 (p) REVERT: C 756 TYR cc_start: 0.7824 (m-10) cc_final: 0.7520 (m-10) REVERT: C 762 GLN cc_start: 0.8700 (tm-30) cc_final: 0.8438 (tm-30) REVERT: C 775 ASP cc_start: 0.7243 (m-30) cc_final: 0.6815 (m-30) REVERT: C 780 GLU cc_start: 0.7844 (pt0) cc_final: 0.6996 (pt0) REVERT: C 959 LEU cc_start: 0.8608 (OUTLIER) cc_final: 0.8301 (mt) REVERT: C 1019 ARG cc_start: 0.7976 (tpt-90) cc_final: 0.7482 (tpt170) REVERT: B 500 THR cc_start: 0.5371 (p) cc_final: 0.5109 (p) REVERT: B 551 VAL cc_start: 0.8043 (t) cc_final: 0.7554 (p) REVERT: B 563 GLN cc_start: 0.7119 (mt0) cc_final: 0.6285 (mp10) REVERT: B 654 GLU cc_start: 0.7872 (tt0) cc_final: 0.7667 (pt0) REVERT: B 697 MET cc_start: 0.7674 (ttt) cc_final: 0.7462 (ttp) REVERT: B 725 GLU cc_start: 0.7525 (tt0) cc_final: 0.7061 (mt-10) REVERT: B 735 SER cc_start: 0.8660 (t) cc_final: 0.8084 (m) REVERT: B 737 ASP cc_start: 0.7951 (t0) cc_final: 0.7610 (t0) REVERT: B 751 ASN cc_start: 0.8122 (m-40) cc_final: 0.7791 (m110) REVERT: B 759 PHE cc_start: 0.8243 (OUTLIER) cc_final: 0.7658 (t80) REVERT: B 780 GLU cc_start: 0.7972 (mt-10) cc_final: 0.7719 (mm-30) REVERT: B 789 TYR cc_start: 0.8558 (m-80) cc_final: 0.8014 (m-80) REVERT: B 902 MET cc_start: 0.7600 (mmm) cc_final: 0.7364 (mmt) REVERT: B 931 ILE cc_start: 0.9197 (mm) cc_final: 0.8956 (mt) REVERT: B 939 SER cc_start: 0.8405 (t) cc_final: 0.7981 (p) REVERT: B 950 ASP cc_start: 0.7820 (m-30) cc_final: 0.7240 (m-30) REVERT: B 953 ASN cc_start: 0.8591 (m-40) cc_final: 0.8035 (m110) REVERT: B 955 ASN cc_start: 0.8363 (m-40) cc_final: 0.8108 (t0) REVERT: B 994 ASP cc_start: 0.7666 (t70) cc_final: 0.7203 (m-30) REVERT: B 1029 MET cc_start: 0.8436 (tpp) cc_final: 0.8059 (tpp) REVERT: B 1045 LYS cc_start: 0.8039 (tttt) cc_final: 0.7551 (mttp) REVERT: B 1105 THR cc_start: 0.8529 (p) cc_final: 0.8304 (t) REVERT: B 1125 ASN cc_start: 0.8139 (p0) cc_final: 0.7694 (m-40) REVERT: D 270 LEU cc_start: 0.5788 (mt) cc_final: 0.5201 (mp) REVERT: D 298 GLU cc_start: 0.8940 (tp30) cc_final: 0.8397 (mt-10) REVERT: D 396 TYR cc_start: 0.6325 (m-80) cc_final: 0.5710 (m-10) REVERT: D 398 ASP cc_start: 0.5039 (m-30) cc_final: 0.4694 (t0) REVERT: D 804 GLN cc_start: 0.7714 (mp10) cc_final: 0.7153 (mp10) REVERT: D 875 SER cc_start: 0.8737 (t) cc_final: 0.8320 (m) REVERT: D 915 VAL cc_start: 0.8110 (OUTLIER) cc_final: 0.7791 (m) REVERT: D 974 SER cc_start: 0.8820 (t) cc_final: 0.8486 (p) REVERT: D 1050 MET cc_start: 0.8439 (ptp) cc_final: 0.8226 (ptp) outliers start: 88 outliers final: 55 residues processed: 575 average time/residue: 0.3944 time to fit residues: 375.7017 Evaluate side-chains 489 residues out of total 3326 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 62 poor density : 427 time to evaluate : 3.597 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 45 LEU Chi-restraints excluded: chain A residue 59 VAL Chi-restraints excluded: chain A residue 94 LYS Chi-restraints excluded: chain A residue 295 ASP Chi-restraints excluded: chain A residue 322 ASN Chi-restraints excluded: chain C residue 104 TRP Chi-restraints excluded: chain C residue 110 LEU Chi-restraints excluded: chain C residue 176 LEU Chi-restraints excluded: chain C residue 245 HIS Chi-restraints excluded: chain C residue 269 TYR Chi-restraints excluded: chain C residue 270 LEU Chi-restraints excluded: chain C residue 553 THR Chi-restraints excluded: chain C residue 573 THR Chi-restraints excluded: chain C residue 597 VAL Chi-restraints excluded: chain C residue 651 ILE Chi-restraints excluded: chain C residue 749 CYS Chi-restraints excluded: chain C residue 821 LEU Chi-restraints excluded: chain C residue 934 ILE Chi-restraints excluded: chain C residue 959 LEU Chi-restraints excluded: chain C residue 1001 LEU Chi-restraints excluded: chain C residue 1074 ASN Chi-restraints excluded: chain B residue 22 THR Chi-restraints excluded: chain B residue 105 ILE Chi-restraints excluded: chain B residue 188 ASN Chi-restraints excluded: chain B residue 200 TYR Chi-restraints excluded: chain B residue 213 VAL Chi-restraints excluded: chain B residue 269 TYR Chi-restraints excluded: chain B residue 276 LEU Chi-restraints excluded: chain B residue 284 THR Chi-restraints excluded: chain B residue 329 PHE Chi-restraints excluded: chain B residue 366 SER Chi-restraints excluded: chain B residue 367 VAL Chi-restraints excluded: chain B residue 468 ILE Chi-restraints excluded: chain B residue 573 THR Chi-restraints excluded: chain B residue 730 SER Chi-restraints excluded: chain B residue 755 GLN Chi-restraints excluded: chain B residue 759 PHE Chi-restraints excluded: chain B residue 821 LEU Chi-restraints excluded: chain B residue 866 THR Chi-restraints excluded: chain B residue 912 THR Chi-restraints excluded: chain B residue 959 LEU Chi-restraints excluded: chain B residue 991 VAL Chi-restraints excluded: chain B residue 1001 LEU Chi-restraints excluded: chain B residue 1063 LEU Chi-restraints excluded: chain D residue 178 ASP Chi-restraints excluded: chain D residue 282 ASN Chi-restraints excluded: chain D residue 338 PHE Chi-restraints excluded: chain D residue 513 LEU Chi-restraints excluded: chain D residue 592 PHE Chi-restraints excluded: chain D residue 616 ASN Chi-restraints excluded: chain D residue 735 SER Chi-restraints excluded: chain D residue 738 CYS Chi-restraints excluded: chain D residue 762 GLN Chi-restraints excluded: chain D residue 778 THR Chi-restraints excluded: chain D residue 878 LEU Chi-restraints excluded: chain D residue 915 VAL Chi-restraints excluded: chain D residue 941 THR Chi-restraints excluded: chain D residue 969 ASN Chi-restraints excluded: chain D residue 991 VAL Chi-restraints excluded: chain D residue 996 LEU Chi-restraints excluded: chain D residue 1013 ILE Chi-restraints excluded: chain D residue 1119 ASN Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 377 random chunks: chunk 338 optimal weight: 0.9990 chunk 257 optimal weight: 0.6980 chunk 177 optimal weight: 6.9990 chunk 37 optimal weight: 3.9990 chunk 163 optimal weight: 0.8980 chunk 230 optimal weight: 0.0970 chunk 344 optimal weight: 1.9990 chunk 364 optimal weight: 0.6980 chunk 179 optimal weight: 4.9990 chunk 326 optimal weight: 0.1980 chunk 98 optimal weight: 3.9990 overall best weight: 0.5178 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 24 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 221 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 277 ASN ** A 373 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 30 ASN C 173 GLN ** C 544 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 641 ASN ** C 755 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 774 GLN C1036 GLN B 115 GLN B 314 GLN B 388 ASN B1010 GLN D 321 GLN D 641 ASN ** D 751 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 777 ASN ** D 901 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 13 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.5854 moved from start: 0.4478 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.070 31633 Z= 0.184 Angle : 0.595 14.152 43027 Z= 0.297 Chirality : 0.046 0.701 5018 Planarity : 0.004 0.049 5481 Dihedral : 6.655 59.748 5587 Min Nonbonded Distance : 2.110 Molprobity Statistics. All-atom Clashscore : 15.26 Ramachandran Plot: Outliers : 0.05 % Allowed : 2.93 % Favored : 97.02 % Rotamer: Outliers : 2.80 % Allowed : 12.42 % Favored : 84.79 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.55 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.77 (0.13), residues: 3760 helix: 0.25 (0.16), residues: 1023 sheet: -0.39 (0.17), residues: 718 loop : -0.91 (0.13), residues: 2019 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.030 0.002 TRP B 886 HIS 0.006 0.001 HIS B1101 PHE 0.022 0.001 PHE C 970 TYR 0.022 0.002 TYR B 904 ARG 0.010 0.000 ARG A 115 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7520 Ramachandran restraints generated. 3760 Oldfield, 0 Emsley, 3760 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7520 Ramachandran restraints generated. 3760 Oldfield, 0 Emsley, 3760 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 574 residues out of total 3326 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 93 poor density : 481 time to evaluate : 3.365 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: A 41 TYR cc_start: 0.4947 (t80) cc_final: 0.4449 (t80) REVERT: A 45 LEU cc_start: 0.5563 (OUTLIER) cc_final: 0.4963 (mt) REVERT: A 323 MET cc_start: 0.5864 (mtt) cc_final: 0.5118 (ttm) REVERT: A 360 MET cc_start: 0.4758 (ttp) cc_final: 0.4224 (ptm) REVERT: A 428 PHE cc_start: 0.5681 (m-80) cc_final: 0.5427 (m-80) REVERT: C 52 GLN cc_start: 0.7631 (tt0) cc_final: 0.7363 (tp40) REVERT: C 240 THR cc_start: 0.7537 (m) cc_final: 0.7211 (p) REVERT: C 270 LEU cc_start: 0.8083 (OUTLIER) cc_final: 0.6698 (tp) REVERT: C 271 GLN cc_start: 0.8473 (mt0) cc_final: 0.7680 (mp10) REVERT: C 276 LEU cc_start: 0.7380 (tp) cc_final: 0.7130 (tp) REVERT: C 596 SER cc_start: 0.8412 (m) cc_final: 0.7925 (p) REVERT: C 614 ASP cc_start: 0.7101 (t0) cc_final: 0.6566 (t0) REVERT: C 698 SER cc_start: 0.8494 (t) cc_final: 0.7742 (p) REVERT: C 741 TYR cc_start: 0.8466 (t80) cc_final: 0.8256 (t80) REVERT: C 756 TYR cc_start: 0.7886 (m-10) cc_final: 0.7573 (m-10) REVERT: C 762 GLN cc_start: 0.8673 (tm-30) cc_final: 0.8449 (tm-30) REVERT: C 773 GLU cc_start: 0.7897 (tp30) cc_final: 0.7648 (tt0) REVERT: C 775 ASP cc_start: 0.7270 (m-30) cc_final: 0.6740 (m-30) REVERT: C 901 GLN cc_start: 0.9371 (OUTLIER) cc_final: 0.8433 (tp40) REVERT: C 904 TYR cc_start: 0.6972 (p90) cc_final: 0.6594 (p90) REVERT: C 959 LEU cc_start: 0.8662 (OUTLIER) cc_final: 0.8302 (mp) REVERT: B 117 LEU cc_start: 0.7508 (tt) cc_final: 0.7255 (mp) REVERT: B 153 MET cc_start: 0.5197 (mpp) cc_final: 0.4956 (mpp) REVERT: B 500 THR cc_start: 0.5302 (p) cc_final: 0.5065 (p) REVERT: B 551 VAL cc_start: 0.8086 (t) cc_final: 0.7583 (p) REVERT: B 725 GLU cc_start: 0.7447 (tt0) cc_final: 0.7005 (mt-10) REVERT: B 731 MET cc_start: 0.8432 (ttp) cc_final: 0.7773 (ptm) REVERT: B 735 SER cc_start: 0.8664 (t) cc_final: 0.8049 (m) REVERT: B 737 ASP cc_start: 0.7869 (t0) cc_final: 0.7511 (t0) REVERT: B 751 ASN cc_start: 0.8105 (m-40) cc_final: 0.7755 (m110) REVERT: B 759 PHE cc_start: 0.8117 (m-80) cc_final: 0.7770 (t80) REVERT: B 789 TYR cc_start: 0.8607 (m-80) cc_final: 0.7979 (m-80) REVERT: B 939 SER cc_start: 0.8351 (t) cc_final: 0.7973 (p) REVERT: B 950 ASP cc_start: 0.7729 (m-30) cc_final: 0.7116 (m-30) REVERT: B 953 ASN cc_start: 0.8590 (m-40) cc_final: 0.7977 (m110) REVERT: B 988 GLU cc_start: 0.8024 (pt0) cc_final: 0.7731 (pt0) REVERT: B 994 ASP cc_start: 0.7646 (t70) cc_final: 0.7229 (m-30) REVERT: B 1029 MET cc_start: 0.8367 (tpp) cc_final: 0.8049 (tpp) REVERT: B 1045 LYS cc_start: 0.8131 (tttt) cc_final: 0.7604 (mttp) REVERT: B 1125 ASN cc_start: 0.8105 (p0) cc_final: 0.7632 (m-40) REVERT: D 270 LEU cc_start: 0.5929 (mt) cc_final: 0.5378 (mp) REVERT: D 298 GLU cc_start: 0.8994 (tp30) cc_final: 0.8415 (mt-10) REVERT: D 396 TYR cc_start: 0.6374 (m-80) cc_final: 0.5729 (m-10) REVERT: D 804 GLN cc_start: 0.7818 (mp10) cc_final: 0.7261 (mp10) REVERT: D 875 SER cc_start: 0.8770 (t) cc_final: 0.8331 (m) REVERT: D 974 SER cc_start: 0.8879 (t) cc_final: 0.8314 (p) REVERT: D 1141 LEU cc_start: 0.7929 (pp) cc_final: 0.7252 (mt) outliers start: 93 outliers final: 55 residues processed: 543 average time/residue: 0.3854 time to fit residues: 347.4684 Evaluate side-chains 464 residues out of total 3326 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 59 poor density : 405 time to evaluate : 3.521 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 45 LEU Chi-restraints excluded: chain A residue 295 ASP Chi-restraints excluded: chain A residue 373 HIS Chi-restraints excluded: chain C residue 92 PHE Chi-restraints excluded: chain C residue 104 TRP Chi-restraints excluded: chain C residue 176 LEU Chi-restraints excluded: chain C residue 269 TYR Chi-restraints excluded: chain C residue 270 LEU Chi-restraints excluded: chain C residue 284 THR Chi-restraints excluded: chain C residue 553 THR Chi-restraints excluded: chain C residue 597 VAL Chi-restraints excluded: chain C residue 651 ILE Chi-restraints excluded: chain C residue 714 ILE Chi-restraints excluded: chain C residue 720 ILE Chi-restraints excluded: chain C residue 759 PHE Chi-restraints excluded: chain C residue 821 LEU Chi-restraints excluded: chain C residue 866 THR Chi-restraints excluded: chain C residue 901 GLN Chi-restraints excluded: chain C residue 934 ILE Chi-restraints excluded: chain C residue 959 LEU Chi-restraints excluded: chain C residue 966 LEU Chi-restraints excluded: chain C residue 991 VAL Chi-restraints excluded: chain C residue 1001 LEU Chi-restraints excluded: chain C residue 1074 ASN Chi-restraints excluded: chain B residue 22 THR Chi-restraints excluded: chain B residue 54 LEU Chi-restraints excluded: chain B residue 200 TYR Chi-restraints excluded: chain B residue 213 VAL Chi-restraints excluded: chain B residue 269 TYR Chi-restraints excluded: chain B residue 276 LEU Chi-restraints excluded: chain B residue 284 THR Chi-restraints excluded: chain B residue 329 PHE Chi-restraints excluded: chain B residue 366 SER Chi-restraints excluded: chain B residue 367 VAL Chi-restraints excluded: chain B residue 468 ILE Chi-restraints excluded: chain B residue 573 THR Chi-restraints excluded: chain B residue 723 THR Chi-restraints excluded: chain B residue 821 LEU Chi-restraints excluded: chain B residue 866 THR Chi-restraints excluded: chain B residue 869 MET Chi-restraints excluded: chain B residue 912 THR Chi-restraints excluded: chain B residue 957 GLN Chi-restraints excluded: chain B residue 959 LEU Chi-restraints excluded: chain B residue 1001 LEU Chi-restraints excluded: chain D residue 117 LEU Chi-restraints excluded: chain D residue 178 ASP Chi-restraints excluded: chain D residue 276 LEU Chi-restraints excluded: chain D residue 282 ASN Chi-restraints excluded: chain D residue 291 CYS Chi-restraints excluded: chain D residue 513 LEU Chi-restraints excluded: chain D residue 592 PHE Chi-restraints excluded: chain D residue 610 VAL Chi-restraints excluded: chain D residue 616 ASN Chi-restraints excluded: chain D residue 778 THR Chi-restraints excluded: chain D residue 878 LEU Chi-restraints excluded: chain D residue 941 THR Chi-restraints excluded: chain D residue 991 VAL Chi-restraints excluded: chain D residue 1119 ASN Chi-restraints excluded: chain D residue 1146 ASP Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 377 random chunks: chunk 303 optimal weight: 6.9990 chunk 206 optimal weight: 0.0570 chunk 5 optimal weight: 3.9990 chunk 271 optimal weight: 0.5980 chunk 150 optimal weight: 0.6980 chunk 310 optimal weight: 0.0570 chunk 251 optimal weight: 0.6980 chunk 0 optimal weight: 8.9990 chunk 186 optimal weight: 6.9990 chunk 327 optimal weight: 0.0170 chunk 91 optimal weight: 0.0050 overall best weight: 0.1468 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 24 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 221 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 373 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 522 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 544 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 641 ASN ** C 755 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C1002 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 804 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 856 ASN B 913 GLN B 955 ASN D 641 ASN D 777 ASN D 784 GLN ** D 895 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 901 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D1106 GLN Total number of N/Q/H flips: 8 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.5833 moved from start: 0.4698 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.071 31633 Z= 0.161 Angle : 0.569 13.208 43027 Z= 0.287 Chirality : 0.045 0.542 5018 Planarity : 0.004 0.064 5481 Dihedral : 6.410 59.033 5587 Min Nonbonded Distance : 2.146 Molprobity Statistics. All-atom Clashscore : 14.34 Ramachandran Plot: Outliers : 0.08 % Allowed : 3.09 % Favored : 96.84 % Rotamer: Outliers : 2.35 % Allowed : 13.35 % Favored : 84.31 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.55 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.61 (0.13), residues: 3760 helix: 0.42 (0.16), residues: 1018 sheet: -0.27 (0.18), residues: 710 loop : -0.84 (0.13), residues: 2032 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.029 0.001 TRP B 886 HIS 0.007 0.001 HIS A 505 PHE 0.029 0.001 PHE A 523 TYR 0.025 0.001 TYR B 904 ARG 0.007 0.000 ARG C 214 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7520 Ramachandran restraints generated. 3760 Oldfield, 0 Emsley, 3760 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7520 Ramachandran restraints generated. 3760 Oldfield, 0 Emsley, 3760 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 542 residues out of total 3326 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 78 poor density : 464 time to evaluate : 3.503 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: A 360 MET cc_start: 0.4651 (ttp) cc_final: 0.4310 (mtp) REVERT: A 383 MET cc_start: 0.8097 (mmm) cc_final: 0.7892 (mmm) REVERT: A 392 LEU cc_start: 0.3091 (mt) cc_final: 0.2667 (mt) REVERT: A 428 PHE cc_start: 0.5718 (m-80) cc_final: 0.5494 (m-80) REVERT: A 474 MET cc_start: 0.2293 (tpp) cc_final: 0.2091 (tpp) REVERT: C 52 GLN cc_start: 0.7685 (tt0) cc_final: 0.7363 (tp40) REVERT: C 240 THR cc_start: 0.7471 (m) cc_final: 0.7100 (p) REVERT: C 270 LEU cc_start: 0.8010 (OUTLIER) cc_final: 0.6597 (tp) REVERT: C 271 GLN cc_start: 0.8525 (mt0) cc_final: 0.7713 (mp10) REVERT: C 276 LEU cc_start: 0.7363 (tp) cc_final: 0.7089 (tp) REVERT: C 392 PHE cc_start: 0.7380 (m-80) cc_final: 0.6897 (m-80) REVERT: C 614 ASP cc_start: 0.7016 (t0) cc_final: 0.6416 (t0) REVERT: C 756 TYR cc_start: 0.7925 (m-10) cc_final: 0.7668 (m-10) REVERT: C 762 GLN cc_start: 0.8683 (tm-30) cc_final: 0.8434 (tm-30) REVERT: C 773 GLU cc_start: 0.7873 (tp30) cc_final: 0.7577 (tt0) REVERT: C 775 ASP cc_start: 0.7234 (m-30) cc_final: 0.6706 (m-30) REVERT: C 901 GLN cc_start: 0.9336 (OUTLIER) cc_final: 0.8438 (tp40) REVERT: C 904 TYR cc_start: 0.7106 (p90) cc_final: 0.6739 (p90) REVERT: C 959 LEU cc_start: 0.8548 (OUTLIER) cc_final: 0.8213 (mp) REVERT: C 1002 GLN cc_start: 0.7659 (tp-100) cc_final: 0.7405 (tp-100) REVERT: C 1014 ARG cc_start: 0.7747 (mmt180) cc_final: 0.7497 (mmt180) REVERT: C 1029 MET cc_start: 0.8636 (tpt) cc_final: 0.8431 (tpt) REVERT: B 117 LEU cc_start: 0.7383 (tt) cc_final: 0.7016 (mp) REVERT: B 500 THR cc_start: 0.5422 (p) cc_final: 0.5090 (t) REVERT: B 551 VAL cc_start: 0.8084 (t) cc_final: 0.7558 (p) REVERT: B 563 GLN cc_start: 0.6684 (mt0) cc_final: 0.5797 (mp10) REVERT: B 697 MET cc_start: 0.7607 (ttm) cc_final: 0.7398 (ttp) REVERT: B 731 MET cc_start: 0.8478 (ttp) cc_final: 0.7809 (ptm) REVERT: B 735 SER cc_start: 0.8610 (t) cc_final: 0.8361 (m) REVERT: B 737 ASP cc_start: 0.7814 (t0) cc_final: 0.7425 (t0) REVERT: B 740 MET cc_start: 0.7338 (mtp) cc_final: 0.6879 (mtp) REVERT: B 751 ASN cc_start: 0.8012 (m-40) cc_final: 0.7756 (m110) REVERT: B 759 PHE cc_start: 0.8186 (OUTLIER) cc_final: 0.7693 (t80) REVERT: B 776 LYS cc_start: 0.8224 (tttt) cc_final: 0.7910 (tttt) REVERT: B 789 TYR cc_start: 0.8578 (m-80) cc_final: 0.7906 (m-80) REVERT: B 939 SER cc_start: 0.8266 (t) cc_final: 0.7911 (p) REVERT: B 950 ASP cc_start: 0.7656 (m-30) cc_final: 0.7071 (m-30) REVERT: B 953 ASN cc_start: 0.8617 (m-40) cc_final: 0.7999 (m110) REVERT: B 994 ASP cc_start: 0.7467 (t70) cc_final: 0.7167 (m-30) REVERT: B 1029 MET cc_start: 0.8307 (tpp) cc_final: 0.8018 (tpp) REVERT: B 1045 LYS cc_start: 0.8068 (tttt) cc_final: 0.7534 (mttp) REVERT: B 1065 VAL cc_start: 0.8967 (t) cc_final: 0.8728 (p) REVERT: B 1125 ASN cc_start: 0.8100 (p0) cc_final: 0.7637 (m-40) REVERT: D 298 GLU cc_start: 0.8990 (tp30) cc_final: 0.8410 (mt-10) REVERT: D 606 ASN cc_start: 0.8357 (m-40) cc_final: 0.8082 (t0) REVERT: D 754 LEU cc_start: 0.8458 (mt) cc_final: 0.8218 (pp) REVERT: D 804 GLN cc_start: 0.7805 (mp10) cc_final: 0.7279 (mp10) REVERT: D 875 SER cc_start: 0.8740 (t) cc_final: 0.8314 (m) REVERT: D 914 ASN cc_start: 0.8281 (p0) cc_final: 0.6596 (p0) REVERT: D 974 SER cc_start: 0.8487 (t) cc_final: 0.8125 (p) REVERT: D 1141 LEU cc_start: 0.7873 (pp) cc_final: 0.7243 (mt) outliers start: 78 outliers final: 49 residues processed: 519 average time/residue: 0.3787 time to fit residues: 327.1887 Evaluate side-chains 450 residues out of total 3326 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 53 poor density : 397 time to evaluate : 3.606 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 45 LEU Chi-restraints excluded: chain A residue 295 ASP Chi-restraints excluded: chain A residue 373 HIS Chi-restraints excluded: chain A residue 407 ILE Chi-restraints excluded: chain C residue 106 PHE Chi-restraints excluded: chain C residue 176 LEU Chi-restraints excluded: chain C residue 213 VAL Chi-restraints excluded: chain C residue 269 TYR Chi-restraints excluded: chain C residue 270 LEU Chi-restraints excluded: chain C residue 553 THR Chi-restraints excluded: chain C residue 597 VAL Chi-restraints excluded: chain C residue 651 ILE Chi-restraints excluded: chain C residue 720 ILE Chi-restraints excluded: chain C residue 749 CYS Chi-restraints excluded: chain C residue 821 LEU Chi-restraints excluded: chain C residue 901 GLN Chi-restraints excluded: chain C residue 934 ILE Chi-restraints excluded: chain C residue 959 LEU Chi-restraints excluded: chain C residue 991 VAL Chi-restraints excluded: chain C residue 1001 LEU Chi-restraints excluded: chain C residue 1074 ASN Chi-restraints excluded: chain B residue 213 VAL Chi-restraints excluded: chain B residue 269 TYR Chi-restraints excluded: chain B residue 367 VAL Chi-restraints excluded: chain B residue 468 ILE Chi-restraints excluded: chain B residue 573 THR Chi-restraints excluded: chain B residue 723 THR Chi-restraints excluded: chain B residue 759 PHE Chi-restraints excluded: chain B residue 761 THR Chi-restraints excluded: chain B residue 821 LEU Chi-restraints excluded: chain B residue 866 THR Chi-restraints excluded: chain B residue 912 THR Chi-restraints excluded: chain B residue 920 GLN Chi-restraints excluded: chain B residue 957 GLN Chi-restraints excluded: chain B residue 959 LEU Chi-restraints excluded: chain D residue 101 ILE Chi-restraints excluded: chain D residue 117 LEU Chi-restraints excluded: chain D residue 178 ASP Chi-restraints excluded: chain D residue 282 ASN Chi-restraints excluded: chain D residue 291 CYS Chi-restraints excluded: chain D residue 301 CYS Chi-restraints excluded: chain D residue 338 PHE Chi-restraints excluded: chain D residue 592 PHE Chi-restraints excluded: chain D residue 610 VAL Chi-restraints excluded: chain D residue 616 ASN Chi-restraints excluded: chain D residue 735 SER Chi-restraints excluded: chain D residue 762 GLN Chi-restraints excluded: chain D residue 778 THR Chi-restraints excluded: chain D residue 878 LEU Chi-restraints excluded: chain D residue 941 THR Chi-restraints excluded: chain D residue 996 LEU Chi-restraints excluded: chain D residue 1013 ILE Chi-restraints excluded: chain D residue 1119 ASN Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 377 random chunks: chunk 122 optimal weight: 0.0970 chunk 328 optimal weight: 0.5980 chunk 72 optimal weight: 1.9990 chunk 213 optimal weight: 5.9990 chunk 89 optimal weight: 5.9990 chunk 364 optimal weight: 0.8980 chunk 302 optimal weight: 3.9990 chunk 168 optimal weight: 2.9990 chunk 30 optimal weight: 4.9990 chunk 120 optimal weight: 2.9990 chunk 191 optimal weight: 2.9990 overall best weight: 1.3182 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 210 ASN ** A 221 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 373 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 522 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 173 GLN C 394 ASN ** C 498 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 544 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 613 GLN C 965 GLN ** C1002 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 448 ASN ** B 804 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 901 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B1010 GLN D 239 GLN ** D 394 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 474 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 641 ASN ** D 901 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 919 ASN D1011 GLN Total number of N/Q/H flips: 11 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.5963 moved from start: 0.5190 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.083 31633 Z= 0.263 Angle : 0.625 9.723 43027 Z= 0.317 Chirality : 0.047 0.525 5018 Planarity : 0.004 0.050 5481 Dihedral : 6.708 59.530 5587 Min Nonbonded Distance : 2.049 Molprobity Statistics. All-atom Clashscore : 16.89 Ramachandran Plot: Outliers : 0.05 % Allowed : 3.67 % Favored : 96.28 % Rotamer: Outliers : 3.01 % Allowed : 13.41 % Favored : 83.58 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.55 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.64 (0.13), residues: 3760 helix: 0.45 (0.16), residues: 1021 sheet: -0.33 (0.18), residues: 718 loop : -0.88 (0.13), residues: 2021 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.024 0.002 TRP B 886 HIS 0.008 0.002 HIS D 49 PHE 0.038 0.002 PHE B 342 TYR 0.025 0.002 TYR B 369 ARG 0.013 0.001 ARG D 44 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7520 Ramachandran restraints generated. 3760 Oldfield, 0 Emsley, 3760 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7520 Ramachandran restraints generated. 3760 Oldfield, 0 Emsley, 3760 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 534 residues out of total 3326 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 100 poor density : 434 time to evaluate : 3.692 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: A 45 LEU cc_start: 0.5528 (OUTLIER) cc_final: 0.4778 (mt) REVERT: A 323 MET cc_start: 0.4406 (ttt) cc_final: 0.4200 (ttt) REVERT: A 360 MET cc_start: 0.4798 (ttp) cc_final: 0.4345 (mtp) REVERT: A 392 LEU cc_start: 0.2926 (mt) cc_final: 0.2674 (mt) REVERT: A 428 PHE cc_start: 0.5908 (m-80) cc_final: 0.5376 (m-80) REVERT: A 474 MET cc_start: 0.2154 (tpp) cc_final: 0.1940 (tpp) REVERT: A 518 ARG cc_start: 0.4308 (tmm160) cc_final: 0.2934 (ptm-80) REVERT: C 52 GLN cc_start: 0.7696 (tt0) cc_final: 0.7443 (tp-100) REVERT: C 240 THR cc_start: 0.7609 (m) cc_final: 0.7280 (p) REVERT: C 270 LEU cc_start: 0.8149 (OUTLIER) cc_final: 0.6824 (tp) REVERT: C 271 GLN cc_start: 0.8634 (mt0) cc_final: 0.7850 (mp10) REVERT: C 614 ASP cc_start: 0.7170 (t0) cc_final: 0.6641 (t0) REVERT: C 731 MET cc_start: 0.8661 (ptm) cc_final: 0.8434 (ptm) REVERT: C 756 TYR cc_start: 0.8128 (m-10) cc_final: 0.7854 (m-10) REVERT: C 762 GLN cc_start: 0.8798 (tm-30) cc_final: 0.8406 (tm-30) REVERT: C 773 GLU cc_start: 0.7958 (tp30) cc_final: 0.7711 (tt0) REVERT: C 775 ASP cc_start: 0.7411 (m-30) cc_final: 0.6886 (m-30) REVERT: C 780 GLU cc_start: 0.8422 (pt0) cc_final: 0.7654 (pt0) REVERT: C 901 GLN cc_start: 0.9289 (OUTLIER) cc_final: 0.8600 (tt0) REVERT: C 904 TYR cc_start: 0.7383 (p90) cc_final: 0.6455 (p90) REVERT: C 931 ILE cc_start: 0.9109 (mm) cc_final: 0.8858 (mm) REVERT: C 959 LEU cc_start: 0.8641 (OUTLIER) cc_final: 0.8356 (mp) REVERT: C 1019 ARG cc_start: 0.7941 (tpt-90) cc_final: 0.7462 (tpt170) REVERT: C 1029 MET cc_start: 0.8647 (tpt) cc_final: 0.8361 (tpt) REVERT: B 231 ILE cc_start: 0.6364 (mt) cc_final: 0.6095 (mm) REVERT: B 551 VAL cc_start: 0.8077 (t) cc_final: 0.7560 (p) REVERT: B 731 MET cc_start: 0.8551 (ttp) cc_final: 0.7900 (ptm) REVERT: B 737 ASP cc_start: 0.7826 (t0) cc_final: 0.7437 (t0) REVERT: B 740 MET cc_start: 0.7355 (mtp) cc_final: 0.6988 (mtp) REVERT: B 751 ASN cc_start: 0.8159 (m-40) cc_final: 0.7881 (m110) REVERT: B 759 PHE cc_start: 0.8253 (OUTLIER) cc_final: 0.7666 (t80) REVERT: B 939 SER cc_start: 0.8311 (t) cc_final: 0.7872 (p) REVERT: B 950 ASP cc_start: 0.7808 (m-30) cc_final: 0.7239 (m-30) REVERT: B 953 ASN cc_start: 0.8635 (m-40) cc_final: 0.8015 (m110) REVERT: B 960 ASN cc_start: 0.8035 (m-40) cc_final: 0.7331 (t0) REVERT: B 994 ASP cc_start: 0.7575 (t70) cc_final: 0.7052 (m-30) REVERT: B 1029 MET cc_start: 0.8374 (tpp) cc_final: 0.8137 (tpp) REVERT: B 1045 LYS cc_start: 0.8154 (tttt) cc_final: 0.7518 (mttt) REVERT: B 1055 SER cc_start: 0.9359 (t) cc_final: 0.9146 (m) REVERT: D 298 GLU cc_start: 0.9017 (tp30) cc_final: 0.8348 (mt-10) REVERT: D 606 ASN cc_start: 0.8490 (m-40) cc_final: 0.8260 (t0) REVERT: D 740 MET cc_start: 0.6658 (mmm) cc_final: 0.6173 (tpp) REVERT: D 804 GLN cc_start: 0.7866 (mp10) cc_final: 0.7346 (mp10) REVERT: D 875 SER cc_start: 0.8817 (t) cc_final: 0.8379 (m) REVERT: D 974 SER cc_start: 0.8498 (t) cc_final: 0.8267 (p) REVERT: D 1141 LEU cc_start: 0.8007 (pp) cc_final: 0.7382 (mt) outliers start: 100 outliers final: 67 residues processed: 501 average time/residue: 0.3765 time to fit residues: 315.4946 Evaluate side-chains 459 residues out of total 3326 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 72 poor density : 387 time to evaluate : 3.600 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 45 LEU Chi-restraints excluded: chain A residue 373 HIS Chi-restraints excluded: chain A residue 606 TRP Chi-restraints excluded: chain C residue 42 VAL Chi-restraints excluded: chain C residue 108 THR Chi-restraints excluded: chain C residue 176 LEU Chi-restraints excluded: chain C residue 213 VAL Chi-restraints excluded: chain C residue 221 SER Chi-restraints excluded: chain C residue 269 TYR Chi-restraints excluded: chain C residue 270 LEU Chi-restraints excluded: chain C residue 284 THR Chi-restraints excluded: chain C residue 305 SER Chi-restraints excluded: chain C residue 430 THR Chi-restraints excluded: chain C residue 495 TYR Chi-restraints excluded: chain C residue 516 GLU Chi-restraints excluded: chain C residue 553 THR Chi-restraints excluded: chain C residue 597 VAL Chi-restraints excluded: chain C residue 651 ILE Chi-restraints excluded: chain C residue 720 ILE Chi-restraints excluded: chain C residue 727 LEU Chi-restraints excluded: chain C residue 749 CYS Chi-restraints excluded: chain C residue 821 LEU Chi-restraints excluded: chain C residue 901 GLN Chi-restraints excluded: chain C residue 934 ILE Chi-restraints excluded: chain C residue 959 LEU Chi-restraints excluded: chain C residue 963 VAL Chi-restraints excluded: chain C residue 966 LEU Chi-restraints excluded: chain C residue 991 VAL Chi-restraints excluded: chain C residue 1001 LEU Chi-restraints excluded: chain C residue 1074 ASN Chi-restraints excluded: chain B residue 22 THR Chi-restraints excluded: chain B residue 83 VAL Chi-restraints excluded: chain B residue 88 ASP Chi-restraints excluded: chain B residue 213 VAL Chi-restraints excluded: chain B residue 223 LEU Chi-restraints excluded: chain B residue 269 TYR Chi-restraints excluded: chain B residue 284 THR Chi-restraints excluded: chain B residue 367 VAL Chi-restraints excluded: chain B residue 433 VAL Chi-restraints excluded: chain B residue 452 LEU Chi-restraints excluded: chain B residue 468 ILE Chi-restraints excluded: chain B residue 573 THR Chi-restraints excluded: chain B residue 723 THR Chi-restraints excluded: chain B residue 759 PHE Chi-restraints excluded: chain B residue 761 THR Chi-restraints excluded: chain B residue 821 LEU Chi-restraints excluded: chain B residue 866 THR Chi-restraints excluded: chain B residue 912 THR Chi-restraints excluded: chain B residue 957 GLN Chi-restraints excluded: chain B residue 1063 LEU Chi-restraints excluded: chain D residue 101 ILE Chi-restraints excluded: chain D residue 117 LEU Chi-restraints excluded: chain D residue 178 ASP Chi-restraints excluded: chain D residue 241 LEU Chi-restraints excluded: chain D residue 282 ASN Chi-restraints excluded: chain D residue 301 CYS Chi-restraints excluded: chain D residue 338 PHE Chi-restraints excluded: chain D residue 378 LYS Chi-restraints excluded: chain D residue 390 LEU Chi-restraints excluded: chain D residue 513 LEU Chi-restraints excluded: chain D residue 592 PHE Chi-restraints excluded: chain D residue 610 VAL Chi-restraints excluded: chain D residue 616 ASN Chi-restraints excluded: chain D residue 752 LEU Chi-restraints excluded: chain D residue 878 LEU Chi-restraints excluded: chain D residue 919 ASN Chi-restraints excluded: chain D residue 941 THR Chi-restraints excluded: chain D residue 991 VAL Chi-restraints excluded: chain D residue 996 LEU Chi-restraints excluded: chain D residue 1013 ILE Chi-restraints excluded: chain D residue 1076 THR Chi-restraints excluded: chain D residue 1146 ASP Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 377 random chunks: chunk 351 optimal weight: 2.9990 chunk 41 optimal weight: 0.2980 chunk 207 optimal weight: 4.9990 chunk 266 optimal weight: 0.9980 chunk 206 optimal weight: 0.7980 chunk 307 optimal weight: 0.6980 chunk 203 optimal weight: 5.9990 chunk 363 optimal weight: 0.8980 chunk 227 optimal weight: 4.9990 chunk 221 optimal weight: 0.9980 chunk 167 optimal weight: 5.9990 overall best weight: 0.7380 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 24 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 102 GLN ** A 194 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 221 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 239 HIS ** A 373 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 522 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 409 GLN ** C 498 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 544 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 613 GLN C 641 ASN C 762 GLN C 965 GLN B 115 GLN ** B 784 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 804 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 394 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 641 ASN ** D 901 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D1011 GLN Total number of N/Q/H flips: 10 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.5943 moved from start: 0.5396 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.048 31633 Z= 0.190 Angle : 0.578 9.800 43027 Z= 0.293 Chirality : 0.045 0.488 5018 Planarity : 0.004 0.072 5481 Dihedral : 6.616 59.702 5587 Min Nonbonded Distance : 2.088 Molprobity Statistics. All-atom Clashscore : 15.74 Ramachandran Plot: Outliers : 0.08 % Allowed : 3.48 % Favored : 96.44 % Rotamer: Outliers : 2.65 % Allowed : 14.82 % Favored : 82.53 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.55 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.57 (0.13), residues: 3760 helix: 0.58 (0.16), residues: 1009 sheet: -0.30 (0.18), residues: 723 loop : -0.87 (0.13), residues: 2028 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.050 0.002 TRP A 459 HIS 0.006 0.001 HIS D 49 PHE 0.043 0.002 PHE B 342 TYR 0.022 0.002 TYR B1138 ARG 0.006 0.000 ARG A 115 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7520 Ramachandran restraints generated. 3760 Oldfield, 0 Emsley, 3760 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7520 Ramachandran restraints generated. 3760 Oldfield, 0 Emsley, 3760 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 522 residues out of total 3326 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 88 poor density : 434 time to evaluate : 3.474 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 45 LEU cc_start: 0.5495 (OUTLIER) cc_final: 0.4749 (mt) REVERT: A 168 TRP cc_start: 0.1122 (t-100) cc_final: 0.0025 (t60) REVERT: A 323 MET cc_start: 0.4432 (ttt) cc_final: 0.4186 (ttt) REVERT: A 360 MET cc_start: 0.4704 (ttp) cc_final: 0.4440 (mtp) REVERT: A 383 MET cc_start: 0.7889 (mmm) cc_final: 0.7640 (mmm) REVERT: A 474 MET cc_start: 0.2257 (tpp) cc_final: 0.2030 (tpp) REVERT: C 52 GLN cc_start: 0.7625 (tt0) cc_final: 0.7393 (tp-100) REVERT: C 240 THR cc_start: 0.7608 (m) cc_final: 0.7284 (p) REVERT: C 270 LEU cc_start: 0.8143 (OUTLIER) cc_final: 0.6836 (tp) REVERT: C 271 GLN cc_start: 0.8648 (mt0) cc_final: 0.7852 (mp10) REVERT: C 276 LEU cc_start: 0.7444 (tp) cc_final: 0.7113 (tp) REVERT: C 614 ASP cc_start: 0.7160 (t0) cc_final: 0.6641 (t0) REVERT: C 740 MET cc_start: 0.7562 (ptm) cc_final: 0.7346 (ptp) REVERT: C 756 TYR cc_start: 0.8149 (m-10) cc_final: 0.7934 (m-10) REVERT: C 773 GLU cc_start: 0.7886 (tp30) cc_final: 0.7675 (tt0) REVERT: C 775 ASP cc_start: 0.7436 (m-30) cc_final: 0.6884 (m-30) REVERT: C 901 GLN cc_start: 0.9296 (OUTLIER) cc_final: 0.8386 (tp40) REVERT: C 904 TYR cc_start: 0.6944 (p90) cc_final: 0.6573 (p90) REVERT: C 959 LEU cc_start: 0.8687 (OUTLIER) cc_final: 0.8371 (mp) REVERT: C 1019 ARG cc_start: 0.7906 (tpt-90) cc_final: 0.7466 (tpt170) REVERT: B 231 ILE cc_start: 0.6373 (mt) cc_final: 0.6107 (mm) REVERT: B 551 VAL cc_start: 0.8081 (t) cc_final: 0.7576 (p) REVERT: B 731 MET cc_start: 0.8461 (ttp) cc_final: 0.7752 (ptm) REVERT: B 737 ASP cc_start: 0.7782 (t0) cc_final: 0.7426 (t0) REVERT: B 740 MET cc_start: 0.7370 (mtp) cc_final: 0.7088 (mtp) REVERT: B 751 ASN cc_start: 0.8178 (m-40) cc_final: 0.7886 (m110) REVERT: B 759 PHE cc_start: 0.8385 (OUTLIER) cc_final: 0.7738 (t80) REVERT: B 939 SER cc_start: 0.8260 (t) cc_final: 0.7827 (p) REVERT: B 950 ASP cc_start: 0.7805 (m-30) cc_final: 0.7214 (m-30) REVERT: B 953 ASN cc_start: 0.8621 (m-40) cc_final: 0.7996 (m110) REVERT: B 994 ASP cc_start: 0.7605 (t70) cc_final: 0.7198 (m-30) REVERT: B 1029 MET cc_start: 0.8328 (tpp) cc_final: 0.8083 (tpp) REVERT: B 1045 LYS cc_start: 0.8076 (tttt) cc_final: 0.7494 (mttt) REVERT: B 1055 SER cc_start: 0.9327 (t) cc_final: 0.9052 (m) REVERT: B 1125 ASN cc_start: 0.8048 (p0) cc_final: 0.7565 (m-40) REVERT: D 298 GLU cc_start: 0.8999 (tp30) cc_final: 0.8330 (mt-10) REVERT: D 606 ASN cc_start: 0.8493 (m-40) cc_final: 0.8266 (t0) REVERT: D 740 MET cc_start: 0.6629 (mmm) cc_final: 0.5549 (mtt) REVERT: D 804 GLN cc_start: 0.7935 (mp10) cc_final: 0.7465 (mp10) REVERT: D 875 SER cc_start: 0.8801 (t) cc_final: 0.8355 (m) REVERT: D 950 ASP cc_start: 0.7799 (m-30) cc_final: 0.7545 (m-30) REVERT: D 974 SER cc_start: 0.8416 (t) cc_final: 0.8166 (p) REVERT: D 1141 LEU cc_start: 0.7938 (pp) cc_final: 0.7303 (mt) outliers start: 88 outliers final: 66 residues processed: 492 average time/residue: 0.3757 time to fit residues: 310.9098 Evaluate side-chains 461 residues out of total 3326 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 71 poor density : 390 time to evaluate : 3.378 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 45 LEU Chi-restraints excluded: chain A residue 373 HIS Chi-restraints excluded: chain A residue 606 TRP Chi-restraints excluded: chain C residue 42 VAL Chi-restraints excluded: chain C residue 92 PHE Chi-restraints excluded: chain C residue 104 TRP Chi-restraints excluded: chain C residue 176 LEU Chi-restraints excluded: chain C residue 213 VAL Chi-restraints excluded: chain C residue 221 SER Chi-restraints excluded: chain C residue 269 TYR Chi-restraints excluded: chain C residue 270 LEU Chi-restraints excluded: chain C residue 284 THR Chi-restraints excluded: chain C residue 305 SER Chi-restraints excluded: chain C residue 430 THR Chi-restraints excluded: chain C residue 495 TYR Chi-restraints excluded: chain C residue 553 THR Chi-restraints excluded: chain C residue 597 VAL Chi-restraints excluded: chain C residue 651 ILE Chi-restraints excluded: chain C residue 709 ASN Chi-restraints excluded: chain C residue 720 ILE Chi-restraints excluded: chain C residue 749 CYS Chi-restraints excluded: chain C residue 759 PHE Chi-restraints excluded: chain C residue 821 LEU Chi-restraints excluded: chain C residue 901 GLN Chi-restraints excluded: chain C residue 934 ILE Chi-restraints excluded: chain C residue 959 LEU Chi-restraints excluded: chain C residue 991 VAL Chi-restraints excluded: chain C residue 1001 LEU Chi-restraints excluded: chain C residue 1074 ASN Chi-restraints excluded: chain B residue 22 THR Chi-restraints excluded: chain B residue 83 VAL Chi-restraints excluded: chain B residue 88 ASP Chi-restraints excluded: chain B residue 213 VAL Chi-restraints excluded: chain B residue 223 LEU Chi-restraints excluded: chain B residue 269 TYR Chi-restraints excluded: chain B residue 284 THR Chi-restraints excluded: chain B residue 329 PHE Chi-restraints excluded: chain B residue 367 VAL Chi-restraints excluded: chain B residue 433 VAL Chi-restraints excluded: chain B residue 468 ILE Chi-restraints excluded: chain B residue 572 THR Chi-restraints excluded: chain B residue 573 THR Chi-restraints excluded: chain B residue 723 THR Chi-restraints excluded: chain B residue 759 PHE Chi-restraints excluded: chain B residue 761 THR Chi-restraints excluded: chain B residue 821 LEU Chi-restraints excluded: chain B residue 866 THR Chi-restraints excluded: chain B residue 869 MET Chi-restraints excluded: chain B residue 912 THR Chi-restraints excluded: chain B residue 920 GLN Chi-restraints excluded: chain B residue 957 GLN Chi-restraints excluded: chain B residue 1063 LEU Chi-restraints excluded: chain D residue 101 ILE Chi-restraints excluded: chain D residue 117 LEU Chi-restraints excluded: chain D residue 178 ASP Chi-restraints excluded: chain D residue 241 LEU Chi-restraints excluded: chain D residue 282 ASN Chi-restraints excluded: chain D residue 301 CYS Chi-restraints excluded: chain D residue 338 PHE Chi-restraints excluded: chain D residue 378 LYS Chi-restraints excluded: chain D residue 592 PHE Chi-restraints excluded: chain D residue 610 VAL Chi-restraints excluded: chain D residue 616 ASN Chi-restraints excluded: chain D residue 762 GLN Chi-restraints excluded: chain D residue 878 LEU Chi-restraints excluded: chain D residue 919 ASN Chi-restraints excluded: chain D residue 941 THR Chi-restraints excluded: chain D residue 996 LEU Chi-restraints excluded: chain D residue 1013 ILE Chi-restraints excluded: chain D residue 1125 ASN Chi-restraints excluded: chain D residue 1146 ASP Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 377 random chunks: chunk 224 optimal weight: 0.0020 chunk 145 optimal weight: 0.9990 chunk 217 optimal weight: 0.8980 chunk 109 optimal weight: 3.9990 chunk 71 optimal weight: 0.9980 chunk 70 optimal weight: 2.9990 chunk 231 optimal weight: 3.9990 chunk 247 optimal weight: 2.9990 chunk 179 optimal weight: 4.9990 chunk 33 optimal weight: 2.9990 chunk 285 optimal weight: 5.9990 overall best weight: 1.1792 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 24 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 58 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 221 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 239 GLN ** C 498 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 544 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 613 GLN B 115 GLN ** B 388 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 784 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 804 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 360 ASN ** D 394 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 474 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 641 ASN D 777 ASN ** D 901 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 913 GLN D 919 ASN Total number of N/Q/H flips: 8 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6001 moved from start: 0.5726 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.050 31633 Z= 0.237 Angle : 0.608 9.146 43027 Z= 0.309 Chirality : 0.046 0.483 5018 Planarity : 0.004 0.089 5481 Dihedral : 6.694 59.745 5587 Min Nonbonded Distance : 2.070 Molprobity Statistics. All-atom Clashscore : 17.50 Ramachandran Plot: Outliers : 0.08 % Allowed : 3.83 % Favored : 96.09 % Rotamer: Outliers : 2.71 % Allowed : 15.12 % Favored : 82.17 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.55 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.63 (0.13), residues: 3760 helix: 0.56 (0.16), residues: 1018 sheet: -0.34 (0.18), residues: 721 loop : -0.93 (0.13), residues: 2021 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.067 0.002 TRP A 163 HIS 0.006 0.001 HIS D 49 PHE 0.036 0.002 PHE B 342 TYR 0.022 0.002 TYR B1138 ARG 0.019 0.001 ARG D 509 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7520 Ramachandran restraints generated. 3760 Oldfield, 0 Emsley, 3760 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7520 Ramachandran restraints generated. 3760 Oldfield, 0 Emsley, 3760 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 507 residues out of total 3326 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 90 poor density : 417 time to evaluate : 3.536 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 45 LEU cc_start: 0.5422 (OUTLIER) cc_final: 0.4660 (mt) REVERT: A 168 TRP cc_start: 0.1131 (t-100) cc_final: -0.0075 (t60) REVERT: A 323 MET cc_start: 0.4182 (ttt) cc_final: 0.3962 (ttt) REVERT: A 341 LYS cc_start: 0.4676 (mtmm) cc_final: 0.3722 (pptt) REVERT: A 383 MET cc_start: 0.7943 (mmm) cc_final: 0.7658 (mmm) REVERT: A 392 LEU cc_start: 0.2848 (mt) cc_final: 0.2619 (mt) REVERT: A 474 MET cc_start: 0.2454 (tpp) cc_final: 0.2226 (tpp) REVERT: C 240 THR cc_start: 0.7609 (m) cc_final: 0.7309 (p) REVERT: C 309 GLU cc_start: 0.8207 (tp30) cc_final: 0.7953 (tp30) REVERT: C 495 TYR cc_start: 0.4497 (OUTLIER) cc_final: 0.3987 (m-80) REVERT: C 614 ASP cc_start: 0.7118 (t0) cc_final: 0.6608 (t0) REVERT: C 756 TYR cc_start: 0.8179 (m-10) cc_final: 0.7962 (m-10) REVERT: C 773 GLU cc_start: 0.7935 (tp30) cc_final: 0.7679 (tt0) REVERT: C 775 ASP cc_start: 0.7349 (m-30) cc_final: 0.7148 (m-30) REVERT: C 901 GLN cc_start: 0.9269 (OUTLIER) cc_final: 0.8356 (tt0) REVERT: C 904 TYR cc_start: 0.7120 (p90) cc_final: 0.6607 (p90) REVERT: C 959 LEU cc_start: 0.8743 (OUTLIER) cc_final: 0.8400 (mp) REVERT: C 1019 ARG cc_start: 0.7946 (tpt-90) cc_final: 0.7512 (tpt170) REVERT: B 153 MET cc_start: 0.3812 (pmm) cc_final: 0.3230 (pmm) REVERT: B 231 ILE cc_start: 0.6429 (mt) cc_final: 0.6200 (mm) REVERT: B 551 VAL cc_start: 0.8099 (t) cc_final: 0.7579 (p) REVERT: B 731 MET cc_start: 0.8441 (ttp) cc_final: 0.7830 (ptm) REVERT: B 737 ASP cc_start: 0.7790 (t0) cc_final: 0.7402 (t0) REVERT: B 740 MET cc_start: 0.7344 (mtp) cc_final: 0.7008 (mtp) REVERT: B 751 ASN cc_start: 0.8143 (m-40) cc_final: 0.7900 (m110) REVERT: B 759 PHE cc_start: 0.8412 (OUTLIER) cc_final: 0.7711 (t80) REVERT: B 939 SER cc_start: 0.8317 (t) cc_final: 0.7883 (p) REVERT: B 950 ASP cc_start: 0.7816 (m-30) cc_final: 0.7274 (m-30) REVERT: B 953 ASN cc_start: 0.8635 (m-40) cc_final: 0.8028 (m110) REVERT: B 994 ASP cc_start: 0.7652 (t70) cc_final: 0.7192 (m-30) REVERT: B 1029 MET cc_start: 0.8363 (tpp) cc_final: 0.8120 (tpp) REVERT: B 1045 LYS cc_start: 0.8133 (tttt) cc_final: 0.7529 (mttt) REVERT: B 1055 SER cc_start: 0.9410 (t) cc_final: 0.9113 (m) REVERT: B 1125 ASN cc_start: 0.8096 (p0) cc_final: 0.7671 (m-40) REVERT: D 298 GLU cc_start: 0.9006 (tp30) cc_final: 0.8329 (mt-10) REVERT: D 319 ARG cc_start: 0.7871 (ttt180) cc_final: 0.7575 (pmt-80) REVERT: D 730 SER cc_start: 0.8897 (t) cc_final: 0.8526 (p) REVERT: D 737 ASP cc_start: 0.6790 (p0) cc_final: 0.4641 (p0) REVERT: D 740 MET cc_start: 0.6622 (mmm) cc_final: 0.5691 (mtt) REVERT: D 754 LEU cc_start: 0.8405 (mt) cc_final: 0.8195 (pp) REVERT: D 804 GLN cc_start: 0.8020 (mp10) cc_final: 0.7559 (mp10) REVERT: D 875 SER cc_start: 0.8811 (t) cc_final: 0.8358 (m) REVERT: D 950 ASP cc_start: 0.7791 (m-30) cc_final: 0.7553 (m-30) REVERT: D 1141 LEU cc_start: 0.7947 (pp) cc_final: 0.7346 (mt) outliers start: 90 outliers final: 72 residues processed: 478 average time/residue: 0.3787 time to fit residues: 302.9149 Evaluate side-chains 457 residues out of total 3326 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 77 poor density : 380 time to evaluate : 3.344 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 45 LEU Chi-restraints excluded: chain A residue 275 TRP Chi-restraints excluded: chain A residue 295 ASP Chi-restraints excluded: chain A residue 373 HIS Chi-restraints excluded: chain A residue 606 TRP Chi-restraints excluded: chain C residue 42 VAL Chi-restraints excluded: chain C residue 92 PHE Chi-restraints excluded: chain C residue 104 TRP Chi-restraints excluded: chain C residue 176 LEU Chi-restraints excluded: chain C residue 213 VAL Chi-restraints excluded: chain C residue 221 SER Chi-restraints excluded: chain C residue 269 TYR Chi-restraints excluded: chain C residue 284 THR Chi-restraints excluded: chain C residue 305 SER Chi-restraints excluded: chain C residue 430 THR Chi-restraints excluded: chain C residue 495 TYR Chi-restraints excluded: chain C residue 553 THR Chi-restraints excluded: chain C residue 597 VAL Chi-restraints excluded: chain C residue 620 VAL Chi-restraints excluded: chain C residue 651 ILE Chi-restraints excluded: chain C residue 709 ASN Chi-restraints excluded: chain C residue 720 ILE Chi-restraints excluded: chain C residue 759 PHE Chi-restraints excluded: chain C residue 821 LEU Chi-restraints excluded: chain C residue 867 ASP Chi-restraints excluded: chain C residue 895 GLN Chi-restraints excluded: chain C residue 901 GLN Chi-restraints excluded: chain C residue 934 ILE Chi-restraints excluded: chain C residue 959 LEU Chi-restraints excluded: chain C residue 991 VAL Chi-restraints excluded: chain C residue 1001 LEU Chi-restraints excluded: chain C residue 1074 ASN Chi-restraints excluded: chain B residue 22 THR Chi-restraints excluded: chain B residue 83 VAL Chi-restraints excluded: chain B residue 88 ASP Chi-restraints excluded: chain B residue 213 VAL Chi-restraints excluded: chain B residue 223 LEU Chi-restraints excluded: chain B residue 269 TYR Chi-restraints excluded: chain B residue 276 LEU Chi-restraints excluded: chain B residue 284 THR Chi-restraints excluded: chain B residue 329 PHE Chi-restraints excluded: chain B residue 367 VAL Chi-restraints excluded: chain B residue 433 VAL Chi-restraints excluded: chain B residue 468 ILE Chi-restraints excluded: chain B residue 572 THR Chi-restraints excluded: chain B residue 573 THR Chi-restraints excluded: chain B residue 723 THR Chi-restraints excluded: chain B residue 759 PHE Chi-restraints excluded: chain B residue 761 THR Chi-restraints excluded: chain B residue 821 LEU Chi-restraints excluded: chain B residue 866 THR Chi-restraints excluded: chain B residue 912 THR Chi-restraints excluded: chain B residue 957 GLN Chi-restraints excluded: chain B residue 1001 LEU Chi-restraints excluded: chain B residue 1004 LEU Chi-restraints excluded: chain B residue 1063 LEU Chi-restraints excluded: chain D residue 101 ILE Chi-restraints excluded: chain D residue 117 LEU Chi-restraints excluded: chain D residue 178 ASP Chi-restraints excluded: chain D residue 241 LEU Chi-restraints excluded: chain D residue 282 ASN Chi-restraints excluded: chain D residue 301 CYS Chi-restraints excluded: chain D residue 338 PHE Chi-restraints excluded: chain D residue 360 ASN Chi-restraints excluded: chain D residue 378 LYS Chi-restraints excluded: chain D residue 390 LEU Chi-restraints excluded: chain D residue 592 PHE Chi-restraints excluded: chain D residue 610 VAL Chi-restraints excluded: chain D residue 616 ASN Chi-restraints excluded: chain D residue 641 ASN Chi-restraints excluded: chain D residue 878 LEU Chi-restraints excluded: chain D residue 941 THR Chi-restraints excluded: chain D residue 991 VAL Chi-restraints excluded: chain D residue 996 LEU Chi-restraints excluded: chain D residue 1013 ILE Chi-restraints excluded: chain D residue 1125 ASN Chi-restraints excluded: chain D residue 1146 ASP Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 377 random chunks: chunk 330 optimal weight: 0.1980 chunk 348 optimal weight: 6.9990 chunk 317 optimal weight: 0.9990 chunk 338 optimal weight: 2.9990 chunk 203 optimal weight: 5.9990 chunk 147 optimal weight: 2.9990 chunk 265 optimal weight: 0.6980 chunk 103 optimal weight: 0.8980 chunk 305 optimal weight: 4.9990 chunk 320 optimal weight: 4.9990 chunk 337 optimal weight: 0.9990 overall best weight: 0.7584 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 24 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 221 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 522 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 498 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 544 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 955 ASN ** C1002 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C1005 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 137 ASN ** B 388 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 448 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 784 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 804 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 360 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 394 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 641 ASN ** D 901 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1002 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.5987 moved from start: 0.5866 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.043 31633 Z= 0.197 Angle : 0.598 10.132 43027 Z= 0.304 Chirality : 0.045 0.469 5018 Planarity : 0.004 0.049 5481 Dihedral : 6.587 59.780 5587 Min Nonbonded Distance : 2.115 Molprobity Statistics. All-atom Clashscore : 16.76 Ramachandran Plot: Outliers : 0.11 % Allowed : 3.67 % Favored : 96.22 % Rotamer: Outliers : 2.53 % Allowed : 15.81 % Favored : 81.66 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.55 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.56 (0.13), residues: 3760 helix: 0.62 (0.16), residues: 1022 sheet: -0.31 (0.18), residues: 704 loop : -0.88 (0.13), residues: 2034 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.055 0.002 TRP A 163 HIS 0.007 0.001 HIS A 374 PHE 0.050 0.002 PHE D 347 TYR 0.024 0.002 TYR B1138 ARG 0.006 0.000 ARG D 102 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7520 Ramachandran restraints generated. 3760 Oldfield, 0 Emsley, 3760 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7520 Ramachandran restraints generated. 3760 Oldfield, 0 Emsley, 3760 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 502 residues out of total 3326 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 84 poor density : 418 time to evaluate : 3.651 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 45 LEU cc_start: 0.5362 (OUTLIER) cc_final: 0.4654 (mt) REVERT: A 168 TRP cc_start: 0.1053 (t-100) cc_final: -0.0104 (t60) REVERT: A 190 MET cc_start: 0.4640 (ppp) cc_final: 0.3722 (ttp) REVERT: A 323 MET cc_start: 0.4216 (ttt) cc_final: 0.3997 (ttt) REVERT: A 341 LYS cc_start: 0.4507 (mtmm) cc_final: 0.3668 (pptt) REVERT: A 383 MET cc_start: 0.7941 (mmm) cc_final: 0.7659 (mmm) REVERT: A 474 MET cc_start: 0.2545 (tpp) cc_final: 0.2320 (tpp) REVERT: C 240 THR cc_start: 0.7651 (m) cc_final: 0.7346 (p) REVERT: C 276 LEU cc_start: 0.7492 (tp) cc_final: 0.7196 (tp) REVERT: C 309 GLU cc_start: 0.8218 (tp30) cc_final: 0.7970 (tp30) REVERT: C 495 TYR cc_start: 0.4427 (OUTLIER) cc_final: 0.3952 (m-80) REVERT: C 614 ASP cc_start: 0.7003 (t0) cc_final: 0.6452 (t0) REVERT: C 756 TYR cc_start: 0.8203 (m-10) cc_final: 0.7995 (m-10) REVERT: C 773 GLU cc_start: 0.7866 (tp30) cc_final: 0.7540 (tt0) REVERT: C 867 ASP cc_start: 0.7768 (OUTLIER) cc_final: 0.7429 (t0) REVERT: C 901 GLN cc_start: 0.9269 (OUTLIER) cc_final: 0.8402 (tt0) REVERT: C 904 TYR cc_start: 0.7074 (p90) cc_final: 0.6716 (p90) REVERT: C 959 LEU cc_start: 0.8709 (OUTLIER) cc_final: 0.8408 (mp) REVERT: C 1019 ARG cc_start: 0.7930 (tpt-90) cc_final: 0.7505 (tpt170) REVERT: B 117 LEU cc_start: 0.7331 (tt) cc_final: 0.7005 (mp) REVERT: B 153 MET cc_start: 0.3739 (pmm) cc_final: 0.3171 (pmm) REVERT: B 298 GLU cc_start: 0.8107 (tp30) cc_final: 0.7763 (tp30) REVERT: B 551 VAL cc_start: 0.8075 (t) cc_final: 0.7517 (p) REVERT: B 731 MET cc_start: 0.8422 (ttp) cc_final: 0.7843 (ptm) REVERT: B 737 ASP cc_start: 0.7747 (t0) cc_final: 0.7348 (t0) REVERT: B 740 MET cc_start: 0.7391 (mtp) cc_final: 0.7068 (mtp) REVERT: B 751 ASN cc_start: 0.8202 (m-40) cc_final: 0.7917 (m110) REVERT: B 759 PHE cc_start: 0.8394 (OUTLIER) cc_final: 0.7890 (t80) REVERT: B 869 MET cc_start: 0.8694 (mtp) cc_final: 0.8433 (mtm) REVERT: B 939 SER cc_start: 0.8292 (t) cc_final: 0.7853 (p) REVERT: B 950 ASP cc_start: 0.7835 (m-30) cc_final: 0.7278 (m-30) REVERT: B 953 ASN cc_start: 0.8603 (m-40) cc_final: 0.7961 (m110) REVERT: B 994 ASP cc_start: 0.7657 (t70) cc_final: 0.7276 (m-30) REVERT: B 1029 MET cc_start: 0.8335 (tpp) cc_final: 0.8064 (tpp) REVERT: B 1045 LYS cc_start: 0.8085 (tttt) cc_final: 0.7528 (mttt) REVERT: B 1055 SER cc_start: 0.9374 (t) cc_final: 0.9110 (m) REVERT: B 1125 ASN cc_start: 0.8143 (p0) cc_final: 0.7676 (m-40) REVERT: D 298 GLU cc_start: 0.8984 (tp30) cc_final: 0.8371 (mt-10) REVERT: D 319 ARG cc_start: 0.7944 (ttt180) cc_final: 0.7739 (pmt-80) REVERT: D 489 TYR cc_start: 0.5750 (m-10) cc_final: 0.5024 (m-80) REVERT: D 725 GLU cc_start: 0.8480 (tt0) cc_final: 0.8090 (tt0) REVERT: D 737 ASP cc_start: 0.6874 (p0) cc_final: 0.5115 (p0) REVERT: D 740 MET cc_start: 0.6716 (mmm) cc_final: 0.5446 (mtp) REVERT: D 804 GLN cc_start: 0.8020 (mp10) cc_final: 0.7576 (mp10) REVERT: D 875 SER cc_start: 0.8802 (t) cc_final: 0.8348 (m) REVERT: D 950 ASP cc_start: 0.7811 (m-30) cc_final: 0.7575 (m-30) outliers start: 84 outliers final: 66 residues processed: 472 average time/residue: 0.3778 time to fit residues: 297.5874 Evaluate side-chains 459 residues out of total 3326 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 72 poor density : 387 time to evaluate : 3.249 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 45 LEU Chi-restraints excluded: chain A residue 275 TRP Chi-restraints excluded: chain A residue 295 ASP Chi-restraints excluded: chain A residue 373 HIS Chi-restraints excluded: chain A residue 462 MET Chi-restraints excluded: chain A residue 606 TRP Chi-restraints excluded: chain C residue 92 PHE Chi-restraints excluded: chain C residue 104 TRP Chi-restraints excluded: chain C residue 176 LEU Chi-restraints excluded: chain C residue 213 VAL Chi-restraints excluded: chain C residue 221 SER Chi-restraints excluded: chain C residue 269 TYR Chi-restraints excluded: chain C residue 284 THR Chi-restraints excluded: chain C residue 305 SER Chi-restraints excluded: chain C residue 430 THR Chi-restraints excluded: chain C residue 495 TYR Chi-restraints excluded: chain C residue 553 THR Chi-restraints excluded: chain C residue 597 VAL Chi-restraints excluded: chain C residue 620 VAL Chi-restraints excluded: chain C residue 651 ILE Chi-restraints excluded: chain C residue 709 ASN Chi-restraints excluded: chain C residue 720 ILE Chi-restraints excluded: chain C residue 749 CYS Chi-restraints excluded: chain C residue 759 PHE Chi-restraints excluded: chain C residue 821 LEU Chi-restraints excluded: chain C residue 867 ASP Chi-restraints excluded: chain C residue 895 GLN Chi-restraints excluded: chain C residue 901 GLN Chi-restraints excluded: chain C residue 934 ILE Chi-restraints excluded: chain C residue 959 LEU Chi-restraints excluded: chain C residue 991 VAL Chi-restraints excluded: chain C residue 1001 LEU Chi-restraints excluded: chain C residue 1074 ASN Chi-restraints excluded: chain B residue 22 THR Chi-restraints excluded: chain B residue 83 VAL Chi-restraints excluded: chain B residue 88 ASP Chi-restraints excluded: chain B residue 213 VAL Chi-restraints excluded: chain B residue 223 LEU Chi-restraints excluded: chain B residue 284 THR Chi-restraints excluded: chain B residue 329 PHE Chi-restraints excluded: chain B residue 367 VAL Chi-restraints excluded: chain B residue 468 ILE Chi-restraints excluded: chain B residue 572 THR Chi-restraints excluded: chain B residue 573 THR Chi-restraints excluded: chain B residue 723 THR Chi-restraints excluded: chain B residue 759 PHE Chi-restraints excluded: chain B residue 761 THR Chi-restraints excluded: chain B residue 821 LEU Chi-restraints excluded: chain B residue 866 THR Chi-restraints excluded: chain B residue 920 GLN Chi-restraints excluded: chain B residue 957 GLN Chi-restraints excluded: chain B residue 1001 LEU Chi-restraints excluded: chain B residue 1004 LEU Chi-restraints excluded: chain B residue 1063 LEU Chi-restraints excluded: chain D residue 101 ILE Chi-restraints excluded: chain D residue 117 LEU Chi-restraints excluded: chain D residue 178 ASP Chi-restraints excluded: chain D residue 241 LEU Chi-restraints excluded: chain D residue 282 ASN Chi-restraints excluded: chain D residue 301 CYS Chi-restraints excluded: chain D residue 338 PHE Chi-restraints excluded: chain D residue 378 LYS Chi-restraints excluded: chain D residue 390 LEU Chi-restraints excluded: chain D residue 610 VAL Chi-restraints excluded: chain D residue 616 ASN Chi-restraints excluded: chain D residue 641 ASN Chi-restraints excluded: chain D residue 752 LEU Chi-restraints excluded: chain D residue 878 LEU Chi-restraints excluded: chain D residue 996 LEU Chi-restraints excluded: chain D residue 1013 ILE Chi-restraints excluded: chain D residue 1125 ASN Chi-restraints excluded: chain D residue 1146 ASP Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 377 random chunks: chunk 222 optimal weight: 0.7980 chunk 358 optimal weight: 0.6980 chunk 218 optimal weight: 0.6980 chunk 169 optimal weight: 0.9980 chunk 248 optimal weight: 0.8980 chunk 375 optimal weight: 5.9990 chunk 345 optimal weight: 0.7980 chunk 299 optimal weight: 0.5980 chunk 31 optimal weight: 0.0980 chunk 231 optimal weight: 0.8980 chunk 183 optimal weight: 3.9990 overall best weight: 0.5780 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 24 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 221 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 378 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 522 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 498 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 544 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 774 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C1002 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C1005 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 115 GLN B 137 ASN ** B 388 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 448 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 784 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 804 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 360 ASN ** D 394 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 641 ASN D 762 GLN ** D 901 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D1002 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.5979 moved from start: 0.5981 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.041 31633 Z= 0.184 Angle : 0.596 10.960 43027 Z= 0.301 Chirality : 0.045 0.457 5018 Planarity : 0.004 0.047 5481 Dihedral : 6.493 59.575 5587 Min Nonbonded Distance : 2.115 Molprobity Statistics. All-atom Clashscore : 16.27 Ramachandran Plot: Outliers : 0.11 % Allowed : 3.75 % Favored : 96.14 % Rotamer: Outliers : 2.19 % Allowed : 16.33 % Favored : 81.48 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.55 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.51 (0.13), residues: 3760 helix: 0.65 (0.16), residues: 1020 sheet: -0.22 (0.19), residues: 672 loop : -0.86 (0.13), residues: 2068 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.051 0.002 TRP A 163 HIS 0.009 0.001 HIS A 378 PHE 0.039 0.002 PHE D 347 TYR 0.025 0.002 TYR A 199 ARG 0.006 0.000 ARG A 115 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7520 Ramachandran restraints generated. 3760 Oldfield, 0 Emsley, 3760 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7520 Ramachandran restraints generated. 3760 Oldfield, 0 Emsley, 3760 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 490 residues out of total 3326 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 73 poor density : 417 time to evaluate : 3.345 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: A 45 LEU cc_start: 0.5340 (OUTLIER) cc_final: 0.4651 (mt) REVERT: A 168 TRP cc_start: 0.1011 (t-100) cc_final: -0.0114 (t60) REVERT: A 190 MET cc_start: 0.4330 (ppp) cc_final: 0.3547 (ttt) REVERT: A 341 LYS cc_start: 0.4522 (mtmm) cc_final: 0.3666 (pptt) REVERT: A 383 MET cc_start: 0.7974 (mmm) cc_final: 0.7706 (mmm) REVERT: A 474 MET cc_start: 0.2537 (tpp) cc_final: 0.2316 (tpp) REVERT: A 554 LEU cc_start: -0.0565 (tp) cc_final: -0.0808 (tp) REVERT: C 240 THR cc_start: 0.7642 (m) cc_final: 0.7367 (p) REVERT: C 276 LEU cc_start: 0.7492 (tp) cc_final: 0.7244 (tp) REVERT: C 495 TYR cc_start: 0.4227 (OUTLIER) cc_final: 0.3982 (m-80) REVERT: C 614 ASP cc_start: 0.6981 (t0) cc_final: 0.6421 (t0) REVERT: C 773 GLU cc_start: 0.7834 (tp30) cc_final: 0.7514 (tt0) REVERT: C 901 GLN cc_start: 0.9262 (OUTLIER) cc_final: 0.8389 (tt0) REVERT: C 904 TYR cc_start: 0.7167 (p90) cc_final: 0.6700 (p90) REVERT: C 959 LEU cc_start: 0.8758 (OUTLIER) cc_final: 0.8543 (mt) REVERT: C 1019 ARG cc_start: 0.7922 (tpt-90) cc_final: 0.7532 (tpt170) REVERT: B 117 LEU cc_start: 0.7251 (tt) cc_final: 0.6947 (mp) REVERT: B 298 GLU cc_start: 0.8030 (tp30) cc_final: 0.7705 (tp30) REVERT: B 310 LYS cc_start: 0.7331 (tttt) cc_final: 0.6894 (tmmt) REVERT: B 551 VAL cc_start: 0.8068 (t) cc_final: 0.7509 (p) REVERT: B 731 MET cc_start: 0.8363 (ttp) cc_final: 0.7768 (ptm) REVERT: B 737 ASP cc_start: 0.7703 (t0) cc_final: 0.7308 (t0) REVERT: B 740 MET cc_start: 0.7487 (mtp) cc_final: 0.7101 (mtp) REVERT: B 751 ASN cc_start: 0.8182 (m-40) cc_final: 0.7905 (m110) REVERT: B 759 PHE cc_start: 0.8372 (OUTLIER) cc_final: 0.7912 (t80) REVERT: B 869 MET cc_start: 0.8698 (mtp) cc_final: 0.8453 (mtm) REVERT: B 939 SER cc_start: 0.8288 (t) cc_final: 0.7853 (p) REVERT: B 950 ASP cc_start: 0.7791 (m-30) cc_final: 0.7211 (m-30) REVERT: B 953 ASN cc_start: 0.8587 (m-40) cc_final: 0.7942 (m110) REVERT: B 994 ASP cc_start: 0.7647 (t70) cc_final: 0.7265 (m-30) REVERT: B 1029 MET cc_start: 0.8279 (tpp) cc_final: 0.8002 (tpp) REVERT: B 1045 LYS cc_start: 0.8024 (tttt) cc_final: 0.7529 (mttt) REVERT: B 1055 SER cc_start: 0.9364 (t) cc_final: 0.9089 (m) REVERT: B 1065 VAL cc_start: 0.9060 (t) cc_final: 0.8833 (p) REVERT: B 1125 ASN cc_start: 0.8184 (p0) cc_final: 0.7698 (m-40) REVERT: D 102 ARG cc_start: 0.6004 (mmt90) cc_final: 0.5540 (mmt90) REVERT: D 298 GLU cc_start: 0.8966 (tp30) cc_final: 0.8374 (mt-10) REVERT: D 319 ARG cc_start: 0.7943 (ttt180) cc_final: 0.7692 (pmt-80) REVERT: D 489 TYR cc_start: 0.5791 (m-10) cc_final: 0.5031 (m-80) REVERT: D 725 GLU cc_start: 0.8526 (tt0) cc_final: 0.8211 (tt0) REVERT: D 737 ASP cc_start: 0.6717 (p0) cc_final: 0.4885 (p0) REVERT: D 740 MET cc_start: 0.6712 (mmm) cc_final: 0.5455 (mtp) REVERT: D 762 GLN cc_start: 0.8662 (OUTLIER) cc_final: 0.8407 (mm110) REVERT: D 804 GLN cc_start: 0.8031 (mp10) cc_final: 0.7582 (mp10) REVERT: D 869 MET cc_start: 0.8793 (ptm) cc_final: 0.8495 (ptp) REVERT: D 875 SER cc_start: 0.8811 (t) cc_final: 0.8351 (m) REVERT: D 950 ASP cc_start: 0.7804 (m-30) cc_final: 0.7583 (m-30) outliers start: 73 outliers final: 59 residues processed: 466 average time/residue: 0.3883 time to fit residues: 298.6273 Evaluate side-chains 460 residues out of total 3326 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 65 poor density : 395 time to evaluate : 3.270 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 45 LEU Chi-restraints excluded: chain A residue 74 LYS Chi-restraints excluded: chain A residue 275 TRP Chi-restraints excluded: chain A residue 295 ASP Chi-restraints excluded: chain A residue 373 HIS Chi-restraints excluded: chain A residue 606 TRP Chi-restraints excluded: chain C residue 92 PHE Chi-restraints excluded: chain C residue 104 TRP Chi-restraints excluded: chain C residue 176 LEU Chi-restraints excluded: chain C residue 213 VAL Chi-restraints excluded: chain C residue 221 SER Chi-restraints excluded: chain C residue 269 TYR Chi-restraints excluded: chain C residue 284 THR Chi-restraints excluded: chain C residue 305 SER Chi-restraints excluded: chain C residue 495 TYR Chi-restraints excluded: chain C residue 553 THR Chi-restraints excluded: chain C residue 597 VAL Chi-restraints excluded: chain C residue 620 VAL Chi-restraints excluded: chain C residue 651 ILE Chi-restraints excluded: chain C residue 709 ASN Chi-restraints excluded: chain C residue 720 ILE Chi-restraints excluded: chain C residue 749 CYS Chi-restraints excluded: chain C residue 821 LEU Chi-restraints excluded: chain C residue 895 GLN Chi-restraints excluded: chain C residue 901 GLN Chi-restraints excluded: chain C residue 934 ILE Chi-restraints excluded: chain C residue 959 LEU Chi-restraints excluded: chain C residue 1001 LEU Chi-restraints excluded: chain C residue 1074 ASN Chi-restraints excluded: chain B residue 22 THR Chi-restraints excluded: chain B residue 83 VAL Chi-restraints excluded: chain B residue 88 ASP Chi-restraints excluded: chain B residue 213 VAL Chi-restraints excluded: chain B residue 223 LEU Chi-restraints excluded: chain B residue 284 THR Chi-restraints excluded: chain B residue 367 VAL Chi-restraints excluded: chain B residue 468 ILE Chi-restraints excluded: chain B residue 572 THR Chi-restraints excluded: chain B residue 573 THR Chi-restraints excluded: chain B residue 723 THR Chi-restraints excluded: chain B residue 759 PHE Chi-restraints excluded: chain B residue 761 THR Chi-restraints excluded: chain B residue 821 LEU Chi-restraints excluded: chain B residue 866 THR Chi-restraints excluded: chain B residue 920 GLN Chi-restraints excluded: chain B residue 957 GLN Chi-restraints excluded: chain B residue 1004 LEU Chi-restraints excluded: chain B residue 1063 LEU Chi-restraints excluded: chain D residue 101 ILE Chi-restraints excluded: chain D residue 117 LEU Chi-restraints excluded: chain D residue 178 ASP Chi-restraints excluded: chain D residue 282 ASN Chi-restraints excluded: chain D residue 301 CYS Chi-restraints excluded: chain D residue 338 PHE Chi-restraints excluded: chain D residue 360 ASN Chi-restraints excluded: chain D residue 378 LYS Chi-restraints excluded: chain D residue 390 LEU Chi-restraints excluded: chain D residue 610 VAL Chi-restraints excluded: chain D residue 616 ASN Chi-restraints excluded: chain D residue 752 LEU Chi-restraints excluded: chain D residue 762 GLN Chi-restraints excluded: chain D residue 878 LEU Chi-restraints excluded: chain D residue 996 LEU Chi-restraints excluded: chain D residue 1125 ASN Chi-restraints excluded: chain D residue 1146 ASP Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 377 random chunks: chunk 237 optimal weight: 2.9990 chunk 318 optimal weight: 2.9990 chunk 91 optimal weight: 5.9990 chunk 275 optimal weight: 0.2980 chunk 44 optimal weight: 4.9990 chunk 83 optimal weight: 0.5980 chunk 299 optimal weight: 0.7980 chunk 125 optimal weight: 0.8980 chunk 307 optimal weight: 0.9990 chunk 37 optimal weight: 0.9980 chunk 55 optimal weight: 0.5980 overall best weight: 0.6380 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 24 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 221 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 378 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 522 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 498 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 544 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 641 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 955 ASN ** C1005 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 137 ASN ** B 388 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 448 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 784 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 804 GLN D 360 ASN ** D 394 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 762 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 901 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D1011 GLN Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4335 r_free = 0.4335 target = 0.143987 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 53)----------------| | r_work = 0.4020 r_free = 0.4020 target = 0.121894 restraints weight = 105904.655| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 30)----------------| | r_work = 0.4038 r_free = 0.4038 target = 0.122823 restraints weight = 78222.489| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 49)----------------| | r_work = 0.4061 r_free = 0.4061 target = 0.124334 restraints weight = 55723.660| |-----------------------------------------------------------------------------| r_work (final): 0.4050 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6478 moved from start: 0.6014 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.320 31633 Z= 0.281 Angle : 0.741 59.180 43027 Z= 0.420 Chirality : 0.049 1.323 5018 Planarity : 0.004 0.170 5481 Dihedral : 6.509 59.570 5587 Min Nonbonded Distance : 2.067 Molprobity Statistics. All-atom Clashscore : 18.21 Ramachandran Plot: Outliers : 0.13 % Allowed : 3.80 % Favored : 96.06 % Rotamer: Outliers : 2.04 % Allowed : 16.84 % Favored : 81.12 % Cbeta Deviations : 0.06 % Peptide Plane: Cis-proline : 0.55 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.52 (0.13), residues: 3760 helix: 0.63 (0.16), residues: 1020 sheet: -0.22 (0.19), residues: 672 loop : -0.87 (0.13), residues: 2068 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.046 0.002 TRP A 163 HIS 0.007 0.001 HIS A 345 PHE 0.049 0.002 PHE D 347 TYR 0.022 0.001 TYR B1138 ARG 0.015 0.000 ARG C 214 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 7514.88 seconds wall clock time: 138 minutes 46.48 seconds (8326.48 seconds total)