Starting phenix.real_space_refine on Wed Mar 20 09:27:37 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7wwj_32867/03_2024/7wwj_32867.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7wwj_32867/03_2024/7wwj_32867.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.5 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7wwj_32867/03_2024/7wwj_32867.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7wwj_32867/03_2024/7wwj_32867.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7wwj_32867/03_2024/7wwj_32867.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7wwj_32867/03_2024/7wwj_32867.pdb" } resolution = 3.5 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= -0.001 sd= 0.038 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 4 Type Number sf(0) Gaussians S 117 5.16 5 C 17157 2.51 5 N 4426 2.21 5 O 5215 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "A TYR 91": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 106": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A GLU 309": "OE1" <-> "OE2" Residue "A TYR 313": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A GLU 773": "OE1" <-> "OE2" Residue "A PHE 855": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A ASP 936": "OD1" <-> "OD2" Residue "A GLU 1092": "OE1" <-> "OE2" Residue "B ASP 88": "OD1" <-> "OD2" Residue "B PHE 157": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 269": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B GLU 281": "OE1" <-> "OE2" Residue "B TYR 365": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 562": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 695": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B GLU 725": "OE1" <-> "OE2" Residue "B TYR 756": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B GLU 773": "OE1" <-> "OE2" Residue "B GLU 780": "OE1" <-> "OE2" Residue "B PHE 855": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 1067": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B GLU 1111": "OE1" <-> "OE2" Residue "C PHE 92": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 201": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C GLU 298": "OE1" <-> "OE2" Residue "C GLU 309": "OE1" <-> "OE2" Residue "C PHE 392": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 541": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 562": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 565": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C GLU 661": "OE1" <-> "OE2" Residue "C GLU 725": "OE1" <-> "OE2" Residue "C GLU 780": "OE1" <-> "OE2" Residue "C ASP 820": "OD1" <-> "OD2" Residue "C GLU 1031": "OE1" <-> "OE2" Residue "F GLU 55": "OE1" <-> "OE2" Residue "F PHE 83": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F TYR 86": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F TYR 87": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G GLU 10": "OE1" <-> "OE2" Residue "G TYR 94": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G TYR 105": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G ASP 110": "OD1" <-> "OD2" Residue "H ASP 1": "OD1" <-> "OD2" Residue "H GLU 55": "OE1" <-> "OE2" Residue "H PHE 62": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H TYR 91": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I TYR 80": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I GLU 82": "OE1" <-> "OE2" Residue "I ASP 106": "OD1" <-> "OD2" Time to flip residues: 0.08s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/chem_data/mon_lib" Total number of atoms: 26915 Number of models: 1 Model: "" Number of chains: 24 Chain: "A" Number of atoms: 6555 Number of conformers: 1 Conformer: "" Number of residues, atoms: 839, 6555 Classifications: {'peptide': 839} Link IDs: {'PTRANS': 46, 'TRANS': 792} Chain breaks: 9 Chain: "B" Number of atoms: 8126 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1035, 8126 Classifications: {'peptide': 1035} Link IDs: {'PTRANS': 57, 'TRANS': 977} Chain breaks: 8 Chain: "C" Number of atoms: 8126 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1035, 8126 Classifications: {'peptide': 1035} Link IDs: {'PTRANS': 57, 'TRANS': 977} Chain breaks: 8 Chain: "F" Number of atoms: 828 Number of conformers: 1 Conformer: "" Number of residues, atoms: 108, 828 Classifications: {'peptide': 108} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PCIS': 1, 'PTRANS': 4, 'TRANS': 102} Unresolved non-hydrogen bonds: 6 Unresolved non-hydrogen angles: 7 Unresolved non-hydrogen dihedrals: 5 Planarities with less than four sites: {'ARG:plan': 1} Unresolved non-hydrogen planarities: 5 Chain: "G" Number of atoms: 922 Number of conformers: 1 Conformer: "" Number of residues, atoms: 121, 922 Classifications: {'peptide': 121} Link IDs: {'PTRANS': 3, 'TRANS': 117} Chain: "H" Number of atoms: 834 Number of conformers: 1 Conformer: "" Number of residues, atoms: 108, 834 Classifications: {'peptide': 108} Link IDs: {'PCIS': 1, 'PTRANS': 4, 'TRANS': 102} Chain: "I" Number of atoms: 922 Number of conformers: 1 Conformer: "" Number of residues, atoms: 121, 922 Classifications: {'peptide': 121} Link IDs: {'PTRANS': 3, 'TRANS': 117} 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: "D" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "E" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "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: "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: "A" Number of atoms: 70 Number of conformers: 1 Conformer: "" Number of residues, atoms: 5, 70 Unusual residues: {'NAG': 5} Classifications: {'undetermined': 5} Link IDs: {None: 4} Unresolved non-hydrogen bonds: 5 Unresolved non-hydrogen angles: 10 Unresolved non-hydrogen dihedrals: 15 Unresolved non-hydrogen chiralities: 5 Chain: "B" Number of atoms: 70 Number of conformers: 1 Conformer: "" Number of residues, atoms: 5, 70 Unusual residues: {'NAG': 5} Classifications: {'undetermined': 5} Link IDs: {None: 4} Unresolved non-hydrogen bonds: 5 Unresolved non-hydrogen angles: 10 Unresolved non-hydrogen dihedrals: 15 Unresolved non-hydrogen chiralities: 5 Chain: "C" Number of atoms: 70 Number of conformers: 1 Conformer: "" Number of residues, atoms: 5, 70 Unusual residues: {'NAG': 5} Classifications: {'undetermined': 5} Link IDs: {None: 4} Unresolved non-hydrogen bonds: 5 Unresolved non-hydrogen angles: 10 Unresolved non-hydrogen dihedrals: 15 Unresolved non-hydrogen chiralities: 5 Time building chain proxies: 13.49, per 1000 atoms: 0.50 Number of scatterers: 26915 At special positions: 0 Unit cell: (145.96, 136.12, 222.22, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 4 Type Number sf(0) S 117 16.00 O 5215 8.00 N 4426 7.00 C 17157 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=42, symmetry=0 Simple disulfide: pdb=" SG CYS A 15 " - pdb=" SG CYS A 136 " distance=2.03 Simple disulfide: pdb=" SG CYS A 131 " - pdb=" SG CYS A 166 " distance=2.03 Simple disulfide: pdb=" SG CYS A 291 " - pdb=" SG CYS A 301 " distance=2.03 Simple disulfide: pdb=" SG CYS A 538 " - pdb=" SG CYS A 590 " distance=2.03 Simple disulfide: pdb=" SG CYS A 617 " - pdb=" SG CYS A 649 " distance=2.03 Simple disulfide: pdb=" SG CYS A 662 " - pdb=" SG CYS A 671 " distance=2.03 Simple disulfide: pdb=" SG CYS A 738 " - pdb=" SG CYS A 760 " distance=2.03 Simple disulfide: pdb=" SG CYS A 743 " - pdb=" SG CYS A 749 " distance=2.03 Simple disulfide: pdb=" SG CYS A1032 " - pdb=" SG CYS A1043 " distance=2.03 Simple disulfide: pdb=" SG CYS A1082 " - pdb=" SG CYS A1126 " distance=2.04 Simple disulfide: pdb=" SG CYS B 15 " - pdb=" SG CYS B 136 " distance=2.03 Simple disulfide: pdb=" SG CYS B 131 " - pdb=" SG CYS B 166 " distance=2.03 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=2.04 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=2.04 Simple disulfide: pdb=" SG CYS C 15 " - pdb=" SG CYS C 136 " distance=2.03 Simple disulfide: pdb=" SG CYS C 131 " - pdb=" SG CYS C 166 " distance=2.03 Simple disulfide: pdb=" SG CYS C 291 " - pdb=" SG CYS C 301 " distance=2.03 Simple disulfide: pdb=" SG CYS C 336 " - pdb=" SG CYS C 361 " distance=2.03 Simple disulfide: pdb=" SG CYS C 379 " - pdb=" SG CYS C 432 " distance=2.03 Simple disulfide: pdb=" SG CYS C 391 " - pdb=" SG CYS C 525 " distance=2.02 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=2.04 Simple disulfide: pdb=" SG CYS F 23 " - pdb=" SG CYS F 88 " distance=2.04 Simple disulfide: pdb=" SG CYS G 22 " - pdb=" SG CYS G 96 " distance=2.03 Simple disulfide: pdb=" SG CYS H 23 " - pdb=" SG CYS H 88 " distance=2.04 Simple disulfide: pdb=" SG CYS I 22 " - pdb=" SG CYS I 96 " distance=2.03 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.50 Amino acid : False - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Links applied BETA1-4 " NAG D 1 " - " NAG D 2 " " NAG E 1 " - " NAG E 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-ASN " NAG A1301 " - " ASN A 61 " " NAG A1302 " - " ASN A 234 " " NAG A1303 " - " ASN A 282 " " NAG A1304 " - " ASN A 331 " " NAG A1305 " - " ASN A 709 " " NAG B1301 " - " ASN B 61 " " NAG B1302 " - " ASN B 234 " " NAG B1303 " - " ASN B 282 " " NAG B1304 " - " ASN B 331 " " NAG B1305 " - " ASN B 709 " " NAG C1301 " - " ASN C 61 " " NAG C1302 " - " ASN C 234 " " NAG C1303 " - " ASN C 282 " " NAG C1304 " - " ASN C 331 " " NAG C1305 " - " ASN C 709 " " NAG D 1 " - " ASN C 801 " " NAG E 1 " - " ASN C1074 " " NAG J 1 " - " ASN C1098 " " NAG K 1 " - " ASN C1134 " " NAG L 1 " - " ASN B 717 " " NAG M 1 " - " ASN B 801 " " NAG N 1 " - " ASN B1074 " " NAG O 1 " - " ASN C 717 " " NAG P 1 " - " ASN B1098 " " NAG Q 1 " - " ASN B1134 " " NAG R 1 " - " ASN A 717 " " NAG S 1 " - " ASN A 801 " " NAG T 1 " - " ASN A1098 " " NAG U 1 " - " ASN A1134 " Time building additional restraints: 11.05 Conformation dependent library (CDL) restraints added in 5.1 seconds 6606 Ramachandran restraints generated. 3303 Oldfield, 0 Emsley, 3303 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 6302 Finding SS restraints... Secondary structure from input PDB file: 60 helices and 54 sheets defined 22.3% alpha, 30.2% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 3.78 Creating SS restraints... Processing helix chain 'A' and resid 294 through 304 Processing helix chain 'A' and resid 737 through 743 Processing helix chain 'A' and resid 746 through 754 Processing helix chain 'A' and resid 758 through 783 Processing helix chain 'A' and resid 816 through 825 Processing helix chain 'A' and resid 866 through 884 Processing helix chain 'A' and resid 886 through 890 Processing helix chain 'A' and resid 897 through 909 removed outlier: 3.569A pdb=" N ILE A 909 " --> pdb=" O ARG A 905 " (cutoff:3.500A) Processing helix chain 'A' and resid 912 through 941 removed outlier: 4.351A pdb=" N LEU A 916 " --> pdb=" O THR A 912 " (cutoff:3.500A) removed outlier: 6.970A pdb=" N LYS A 921 " --> pdb=" O TYR A 917 " (cutoff:3.500A) removed outlier: 6.384A pdb=" N LEU A 922 " --> pdb=" O GLU A 918 " (cutoff:3.500A) Processing helix chain 'A' and resid 942 through 944 No H-bonds generated for 'chain 'A' and resid 942 through 944' Processing helix chain 'A' and resid 945 through 966 removed outlier: 3.644A pdb=" N VAL A 951 " --> pdb=" O LYS A 947 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N VAL A 952 " --> pdb=" O LEU A 948 " (cutoff:3.500A) removed outlier: 4.074A pdb=" N GLN A 957 " --> pdb=" O ASN A 953 " (cutoff:3.500A) Processing helix chain 'A' and resid 976 through 984 Processing helix chain 'A' and resid 985 through 1033 removed outlier: 4.150A pdb=" N VAL A 991 " --> pdb=" O PRO A 987 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N VAL A1033 " --> pdb=" O MET A1029 " (cutoff:3.500A) Processing helix chain 'A' and resid 1140 through 1147 removed outlier: 4.105A pdb=" N GLU A1144 " --> pdb=" O PRO A1140 " (cutoff:3.500A) Processing helix chain 'B' and resid 294 through 304 Processing helix chain 'B' and resid 338 through 343 Processing helix chain 'B' and resid 364 through 371 removed outlier: 3.614A pdb=" N VAL B 367 " --> pdb=" O ASP B 364 " (cutoff:3.500A) removed outlier: 3.723A pdb=" N LEU B 371 " --> pdb=" O LEU B 368 " (cutoff:3.500A) Processing helix chain 'B' and resid 383 through 387 Processing helix chain 'B' and resid 405 through 410 removed outlier: 4.336A pdb=" N ARG B 408 " --> pdb=" O ASP B 405 " (cutoff:3.500A) Processing helix chain 'B' and resid 417 through 422 Processing helix chain 'B' and resid 737 through 743 removed outlier: 3.608A pdb=" N CYS B 743 " --> pdb=" O THR B 739 " (cutoff:3.500A) Processing helix chain 'B' and resid 746 through 754 removed outlier: 3.754A pdb=" N SER B 750 " --> pdb=" O SER B 746 " (cutoff:3.500A) Processing helix chain 'B' and resid 758 through 783 removed outlier: 3.637A pdb=" N ASP B 775 " --> pdb=" O ALA B 771 " (cutoff:3.500A) Processing helix chain 'B' and resid 816 through 826 removed outlier: 3.553A pdb=" N VAL B 826 " --> pdb=" O LEU B 822 " (cutoff:3.500A) Processing helix chain 'B' and resid 866 through 884 Processing helix chain 'B' and resid 886 through 890 Processing helix chain 'B' and resid 897 through 909 Processing helix chain 'B' and resid 912 through 918 removed outlier: 4.187A pdb=" N LEU B 916 " --> pdb=" O THR B 912 " (cutoff:3.500A) Processing helix chain 'B' and resid 919 through 941 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 Processing helix chain 'B' and resid 966 through 968 No H-bonds generated for 'chain 'B' and resid 966 through 968' Processing helix chain 'B' and resid 976 through 984 Processing helix chain 'B' and resid 985 through 1033 removed outlier: 4.700A pdb=" N VAL B 991 " --> pdb=" O PRO B 987 " (cutoff:3.500A) removed outlier: 3.584A pdb=" N VAL B1033 " --> pdb=" O MET B1029 " (cutoff:3.500A) Processing helix chain 'B' and resid 1140 through 1147 removed outlier: 4.071A pdb=" N GLU B1144 " --> pdb=" O PRO B1140 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N SER B1147 " --> pdb=" O PRO B1143 " (cutoff:3.500A) Processing helix chain 'C' and resid 294 through 304 Processing helix chain 'C' and resid 338 through 343 Processing helix chain 'C' and resid 366 through 371 removed outlier: 3.599A pdb=" N TYR C 369 " --> pdb=" O SER C 366 " (cutoff:3.500A) removed outlier: 3.876A pdb=" N LEU C 371 " --> pdb=" O LEU C 368 " (cutoff:3.500A) Processing helix chain 'C' and resid 383 through 387 removed outlier: 3.737A pdb=" N LEU C 387 " --> pdb=" O PRO C 384 " (cutoff:3.500A) Processing helix chain 'C' and resid 404 through 410 removed outlier: 3.901A pdb=" N ARG C 408 " --> pdb=" O ASP C 405 " (cutoff:3.500A) Processing helix chain 'C' and resid 416 through 422 Processing helix chain 'C' and resid 502 through 506 removed outlier: 3.512A pdb=" N GLN C 506 " --> pdb=" O VAL C 503 " (cutoff:3.500A) Processing helix chain 'C' and resid 616 through 620 removed outlier: 3.692A pdb=" N VAL C 620 " --> pdb=" O CYS C 617 " (cutoff:3.500A) Processing helix chain 'C' and resid 737 through 743 removed outlier: 3.541A pdb=" N TYR C 741 " --> pdb=" O ASP C 737 " (cutoff:3.500A) Processing helix chain 'C' and resid 747 through 754 Processing helix chain 'C' and resid 758 through 783 removed outlier: 3.729A pdb=" N GLN C 762 " --> pdb=" O SER C 758 " (cutoff:3.500A) Processing helix chain 'C' and resid 816 through 826 Processing helix chain 'C' and resid 866 through 884 Processing helix chain 'C' and resid 886 through 890 Processing helix chain 'C' and resid 897 through 910 Processing helix chain 'C' and resid 912 through 919 removed outlier: 4.209A pdb=" N LEU C 916 " --> pdb=" O THR C 912 " (cutoff:3.500A) Processing helix chain 'C' and resid 919 through 941 Processing helix chain 'C' and resid 945 through 966 removed outlier: 3.549A pdb=" N GLN C 949 " --> pdb=" O LEU C 945 " (cutoff:3.500A) removed outlier: 3.705A pdb=" N LEU C 966 " --> pdb=" O LEU C 962 " (cutoff:3.500A) Processing helix chain 'C' and resid 976 through 982 Processing helix chain 'C' and resid 985 through 1033 removed outlier: 3.863A pdb=" N VAL C 991 " --> pdb=" O PRO C 987 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N VAL C1033 " --> pdb=" O MET C1029 " (cutoff:3.500A) Processing helix chain 'C' and resid 1141 through 1147 removed outlier: 3.615A pdb=" N SER C1147 " --> pdb=" O PRO C1143 " (cutoff:3.500A) Processing helix chain 'F' and resid 79 through 83 removed outlier: 3.844A pdb=" N PHE F 83 " --> pdb=" O PRO F 80 " (cutoff:3.500A) Processing helix chain 'G' and resid 87 through 91 removed outlier: 3.696A pdb=" N THR G 91 " --> pdb=" O SER G 88 " (cutoff:3.500A) Processing helix chain 'I' and resid 28 through 30 No H-bonds generated for 'chain 'I' and resid 28 through 30' Processing helix chain 'I' and resid 62 through 65 Processing sheet with id=AA1, first strand: chain 'A' and resid 27 through 30 removed outlier: 8.351A pdb=" N ASN A 61 " --> pdb=" O TYR A 269 " (cutoff:3.500A) removed outlier: 5.820A pdb=" N TYR A 269 " --> pdb=" O ASN A 61 " (cutoff:3.500A) removed outlier: 5.638A pdb=" N SER A 205 " --> pdb=" O PRO A 225 " (cutoff:3.500A) removed outlier: 9.571A pdb=" N HIS A 207 " --> pdb=" O LEU A 223 " (cutoff:3.500A) removed outlier: 9.789A pdb=" N LEU A 223 " --> pdb=" O HIS A 207 " (cutoff:3.500A) removed outlier: 7.023A pdb=" N VAL A 36 " --> pdb=" O LEU A 223 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'A' and resid 42 through 43 removed outlier: 6.363A pdb=" N PHE A 43 " --> pdb=" O ARG B 567 " (cutoff:3.500A) removed outlier: 6.554A pdb=" N GLY B 566 " --> pdb=" O ASP B 574 " (cutoff:3.500A) removed outlier: 5.296A pdb=" N ASP B 574 " --> pdb=" O ILE B 587 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'A' and resid 48 through 55 removed outlier: 3.828A pdb=" N ASP A 287 " --> pdb=" O LYS A 278 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'A' and resid 84 through 85 removed outlier: 5.778A pdb=" N ARG A 102 " --> pdb=" O ASN A 121 " (cutoff:3.500A) removed outlier: 3.788A pdb=" N PHE A 168 " --> pdb=" O VAL A 130 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'A' and resid 133 through 142 removed outlier: 8.414A pdb=" N CYS A 136 " --> pdb=" O SER A 162 " (cutoff:3.500A) removed outlier: 10.365A pdb=" N SER A 162 " --> pdb=" O CYS A 136 " (cutoff:3.500A) removed outlier: 10.322A pdb=" N ASP A 138 " --> pdb=" O TYR A 160 " (cutoff:3.500A) removed outlier: 7.929A pdb=" N TYR A 160 " --> pdb=" O ASP A 138 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'A' and resid 311 through 319 removed outlier: 7.143A pdb=" N VAL A 595 " --> pdb=" O THR A 315 " (cutoff:3.500A) removed outlier: 4.610A pdb=" N ASN A 317 " --> pdb=" O GLY A 593 " (cutoff:3.500A) removed outlier: 6.582A pdb=" N GLY A 593 " --> pdb=" O ASN A 317 " (cutoff:3.500A) removed outlier: 4.256A pdb=" N GLY A 594 " --> pdb=" O GLN A 613 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'A' and resid 324 through 328 removed outlier: 7.184A pdb=" N GLU A 324 " --> pdb=" O ASN A 540 " (cutoff:3.500A) removed outlier: 8.680A pdb=" N ASN A 542 " --> pdb=" O GLU A 324 " (cutoff:3.500A) removed outlier: 7.415A pdb=" N ILE A 326 " --> pdb=" O ASN A 542 " (cutoff:3.500A) removed outlier: 5.610A pdb=" N ASP A 574 " --> pdb=" O ILE A 587 " (cutoff:3.500A) removed outlier: 6.557A pdb=" N GLY A 566 " --> pdb=" O ASP A 574 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'A' and resid 654 through 655 removed outlier: 6.062A pdb=" N GLU A 654 " --> pdb=" O ALA A 694 " (cutoff:3.500A) removed outlier: 8.576A pdb=" N THR A 696 " --> pdb=" O GLU A 654 " (cutoff:3.500A) removed outlier: 6.244A pdb=" N ALA A 672 " --> pdb=" O PRO A 665 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'A' and resid 701 through 704 Processing sheet with id=AB1, first strand: chain 'A' and resid 711 through 728 removed outlier: 6.942A pdb=" N SER A 711 " --> pdb=" O THR A1076 " (cutoff:3.500A) removed outlier: 6.854A pdb=" N THR A1076 " --> pdb=" O SER A 711 " (cutoff:3.500A) removed outlier: 6.556A pdb=" N ALA A 713 " --> pdb=" O ASN A1074 " (cutoff:3.500A) removed outlier: 6.860A pdb=" N ASN A1074 " --> pdb=" O ALA A 713 " (cutoff:3.500A) removed outlier: 6.169A pdb=" N GLU A1072 " --> pdb=" O PRO A 715 " (cutoff:3.500A) removed outlier: 6.920A pdb=" N GLY A1059 " --> pdb=" O SER A1055 " (cutoff:3.500A) removed outlier: 5.213A pdb=" N SER A1055 " --> pdb=" O GLY A1059 " (cutoff:3.500A) removed outlier: 6.676A pdb=" N VAL A1061 " --> pdb=" O PRO A1053 " (cutoff:3.500A) removed outlier: 6.574A pdb=" N LEU A1063 " --> pdb=" O SER A1051 " (cutoff:3.500A) removed outlier: 4.378A pdb=" N SER A1051 " --> pdb=" O LEU A1063 " (cutoff:3.500A) removed outlier: 6.943A pdb=" N VAL A1065 " --> pdb=" O LEU A1049 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain 'A' and resid 734 through 736 Processing sheet with id=AB3, first strand: chain 'A' and resid 787 through 790 removed outlier: 5.237A pdb=" N ILE A 788 " --> pdb=" O ASN B 703 " (cutoff:3.500A) No H-bonds generated for sheet with id=AB3 Processing sheet with id=AB4, first strand: chain 'A' and resid 1120 through 1122 Processing sheet with id=AB5, first strand: chain 'A' and resid 1094 through 1097 Processing sheet with id=AB6, first strand: chain 'B' and resid 27 through 30 removed outlier: 8.105A pdb=" N ASN B 61 " --> pdb=" O TYR B 269 " (cutoff:3.500A) removed outlier: 6.404A pdb=" N TYR B 269 " --> pdb=" O ASN B 61 " (cutoff:3.500A) removed outlier: 6.217A pdb=" N SER B 205 " --> pdb=" O PRO B 225 " (cutoff:3.500A) Processing sheet with id=AB7, first strand: chain 'B' and resid 36 through 37 removed outlier: 6.872A pdb=" N VAL B 36 " --> pdb=" O LEU B 223 " (cutoff:3.500A) No H-bonds generated for sheet with id=AB7 Processing sheet with id=AB8, first strand: chain 'B' and resid 42 through 43 Processing sheet with id=AB9, first strand: chain 'B' and resid 47 through 55 removed outlier: 3.972A pdb=" N ASP B 287 " --> pdb=" O LYS B 278 " (cutoff:3.500A) Processing sheet with id=AC1, first strand: chain 'B' and resid 84 through 85 removed outlier: 7.078A pdb=" N ARG B 237 " --> pdb=" O PHE B 106 " (cutoff:3.500A) removed outlier: 4.757A pdb=" N PHE B 106 " --> pdb=" O ARG B 237 " (cutoff:3.500A) removed outlier: 6.734A pdb=" N GLN B 239 " --> pdb=" O TRP B 104 " (cutoff:3.500A) removed outlier: 4.948A pdb=" N TRP B 104 " --> pdb=" O GLN B 239 " (cutoff:3.500A) removed outlier: 6.800A pdb=" N LEU B 241 " --> pdb=" O ARG B 102 " (cutoff:3.500A) removed outlier: 5.951A pdb=" N ARG B 102 " --> pdb=" O ASN B 121 " (cutoff:3.500A) removed outlier: 11.065A pdb=" N VAL B 126 " --> pdb=" O GLU B 169 " (cutoff:3.500A) removed outlier: 9.761A pdb=" N GLU B 169 " --> pdb=" O VAL B 126 " (cutoff:3.500A) removed outlier: 11.378A pdb=" N ILE B 128 " --> pdb=" O THR B 167 " (cutoff:3.500A) removed outlier: 8.532A pdb=" N THR B 167 " --> pdb=" O ILE B 128 " (cutoff:3.500A) removed outlier: 7.039A pdb=" N VAL B 130 " --> pdb=" O ASN B 165 " (cutoff:3.500A) removed outlier: 7.028A pdb=" N ASN B 165 " --> pdb=" O VAL B 130 " (cutoff:3.500A) removed outlier: 6.851A pdb=" N GLU B 132 " --> pdb=" O ALA B 163 " (cutoff:3.500A) removed outlier: 4.954A pdb=" N ALA B 163 " --> pdb=" O GLU B 132 " (cutoff:3.500A) removed outlier: 6.612A pdb=" N GLN B 134 " --> pdb=" O SER B 161 " (cutoff:3.500A) removed outlier: 6.618A pdb=" N VAL B 159 " --> pdb=" O CYS B 136 " (cutoff:3.500A) removed outlier: 11.112A pdb=" N ASP B 138 " --> pdb=" O PHE B 157 " (cutoff:3.500A) removed outlier: 9.615A pdb=" N PHE B 157 " --> pdb=" O ASP B 138 " (cutoff:3.500A) Processing sheet with id=AC2, first strand: chain 'B' and resid 311 through 319 removed outlier: 7.132A pdb=" N VAL B 595 " --> pdb=" O THR B 315 " (cutoff:3.500A) removed outlier: 4.641A pdb=" N ASN B 317 " --> pdb=" O GLY B 593 " (cutoff:3.500A) removed outlier: 6.418A pdb=" N GLY B 593 " --> pdb=" O ASN B 317 " (cutoff:3.500A) removed outlier: 4.251A pdb=" N GLY B 594 " --> pdb=" O GLN B 613 " (cutoff:3.500A) Processing sheet with id=AC3, first strand: chain 'B' and resid 356 through 358 removed outlier: 4.663A pdb=" N ASN B 394 " --> pdb=" O GLU B 516 " (cutoff:3.500A) removed outlier: 4.174A pdb=" N GLU B 516 " --> pdb=" O ASN B 394 " (cutoff:3.500A) Processing sheet with id=AC4, first strand: chain 'B' and resid 452 through 454 Processing sheet with id=AC5, first strand: chain 'B' and resid 473 through 474 Processing sheet with id=AC6, first strand: chain 'B' and resid 654 through 660 removed outlier: 6.005A pdb=" N GLU B 654 " --> pdb=" O ALA B 694 " (cutoff:3.500A) removed outlier: 8.579A pdb=" N THR B 696 " --> pdb=" O GLU B 654 " (cutoff:3.500A) removed outlier: 8.551A pdb=" N VAL B 656 " --> pdb=" O THR B 696 " (cutoff:3.500A) removed outlier: 6.126A pdb=" N ALA B 672 " --> pdb=" O PRO B 665 " (cutoff:3.500A) Processing sheet with id=AC7, first strand: chain 'B' and resid 711 through 728 removed outlier: 6.762A pdb=" N SER B 711 " --> pdb=" O THR B1076 " (cutoff:3.500A) removed outlier: 6.828A pdb=" N THR B1076 " --> pdb=" O SER B 711 " (cutoff:3.500A) removed outlier: 6.442A pdb=" N ALA B 713 " --> pdb=" O ASN B1074 " (cutoff:3.500A) removed outlier: 6.671A pdb=" N ASN B1074 " --> pdb=" O ALA B 713 " (cutoff:3.500A) removed outlier: 6.125A pdb=" N GLU B1072 " --> pdb=" O PRO B 715 " (cutoff:3.500A) removed outlier: 6.973A pdb=" N GLY B1059 " --> pdb=" O SER B1055 " (cutoff:3.500A) removed outlier: 5.216A pdb=" N SER B1055 " --> pdb=" O GLY B1059 " (cutoff:3.500A) removed outlier: 6.679A pdb=" N VAL B1061 " --> pdb=" O PRO B1053 " (cutoff:3.500A) removed outlier: 6.525A pdb=" N LEU B1063 " --> pdb=" O SER B1051 " (cutoff:3.500A) removed outlier: 4.362A pdb=" N SER B1051 " --> pdb=" O LEU B1063 " (cutoff:3.500A) removed outlier: 6.893A pdb=" N VAL B1065 " --> pdb=" O LEU B1049 " (cutoff:3.500A) Processing sheet with id=AC8, first strand: chain 'B' and resid 734 through 736 Processing sheet with id=AC9, first strand: chain 'B' and resid 787 through 788 Processing sheet with id=AD1, first strand: chain 'B' and resid 1120 through 1122 Processing sheet with id=AD2, first strand: chain 'B' and resid 1094 through 1097 Processing sheet with id=AD3, first strand: chain 'C' and resid 27 through 30 removed outlier: 8.104A pdb=" N ASN C 61 " --> pdb=" O TYR C 269 " (cutoff:3.500A) removed outlier: 6.282A pdb=" N TYR C 269 " --> pdb=" O ASN C 61 " (cutoff:3.500A) removed outlier: 5.894A pdb=" N SER C 205 " --> pdb=" O PRO C 225 " (cutoff:3.500A) Processing sheet with id=AD4, first strand: chain 'C' and resid 48 through 55 removed outlier: 3.831A pdb=" N ASP C 287 " --> pdb=" O LYS C 278 " (cutoff:3.500A) Processing sheet with id=AD5, first strand: chain 'C' and resid 84 through 85 removed outlier: 3.677A pdb=" N LEU C 84 " --> pdb=" O PHE C 238 " (cutoff:3.500A) removed outlier: 3.562A pdb=" N GLY C 103 " --> pdb=" O LEU C 241 " (cutoff:3.500A) removed outlier: 5.835A pdb=" N ARG C 102 " --> pdb=" O ASN C 121 " (cutoff:3.500A) removed outlier: 6.808A pdb=" N VAL C 126 " --> pdb=" O VAL C 171 " (cutoff:3.500A) removed outlier: 4.508A pdb=" N VAL C 171 " --> pdb=" O VAL C 126 " (cutoff:3.500A) removed outlier: 6.848A pdb=" N ILE C 128 " --> pdb=" O GLU C 169 " (cutoff:3.500A) removed outlier: 4.515A pdb=" N GLU C 169 " --> pdb=" O ILE C 128 " (cutoff:3.500A) removed outlier: 6.878A pdb=" N VAL C 130 " --> pdb=" O THR C 167 " (cutoff:3.500A) Processing sheet with id=AD6, first strand: chain 'C' and resid 135 through 141 removed outlier: 10.353A pdb=" N ASP C 138 " --> pdb=" O TYR C 160 " (cutoff:3.500A) removed outlier: 8.405A pdb=" N TYR C 160 " --> pdb=" O ASP C 138 " (cutoff:3.500A) removed outlier: 3.772A pdb=" N ARG C 158 " --> pdb=" O PHE C 140 " (cutoff:3.500A) Processing sheet with id=AD7, first strand: chain 'C' and resid 311 through 319 removed outlier: 5.311A pdb=" N ILE C 312 " --> pdb=" O THR C 599 " (cutoff:3.500A) removed outlier: 7.342A pdb=" N THR C 599 " --> pdb=" O ILE C 312 " (cutoff:3.500A) removed outlier: 5.620A pdb=" N GLN C 314 " --> pdb=" O VAL C 597 " (cutoff:3.500A) removed outlier: 6.484A pdb=" N VAL C 597 " --> pdb=" O GLN C 314 " (cutoff:3.500A) removed outlier: 4.465A pdb=" N GLY C 594 " --> pdb=" O GLN C 613 " (cutoff:3.500A) Processing sheet with id=AD8, first strand: chain 'C' and resid 324 through 328 removed outlier: 6.733A pdb=" N GLU C 324 " --> pdb=" O ASN C 540 " (cutoff:3.500A) removed outlier: 8.278A pdb=" N ASN C 542 " --> pdb=" O GLU C 324 " (cutoff:3.500A) removed outlier: 6.861A pdb=" N ILE C 326 " --> pdb=" O ASN C 542 " (cutoff:3.500A) Processing sheet with id=AD9, first strand: chain 'C' and resid 354 through 358 removed outlier: 3.599A pdb=" N ASN C 354 " --> pdb=" O SER C 399 " (cutoff:3.500A) removed outlier: 3.651A pdb=" N SER C 399 " --> pdb=" O ASN C 354 " (cutoff:3.500A) Processing sheet with id=AE1, first strand: chain 'C' and resid 361 through 362 removed outlier: 6.484A pdb=" N CYS C 361 " --> pdb=" O CYS C 525 " (cutoff:3.500A) removed outlier: 3.795A pdb=" N VAL C 524 " --> pdb=" O PHE C 392 " (cutoff:3.500A) Processing sheet with id=AE2, first strand: chain 'C' and resid 452 through 454 Processing sheet with id=AE3, first strand: chain 'C' and resid 473 through 474 Processing sheet with id=AE4, first strand: chain 'C' and resid 654 through 655 removed outlier: 5.984A pdb=" N GLU C 654 " --> pdb=" O ALA C 694 " (cutoff:3.500A) removed outlier: 8.452A pdb=" N THR C 696 " --> pdb=" O GLU C 654 " (cutoff:3.500A) removed outlier: 6.386A pdb=" N ALA C 672 " --> pdb=" O PRO C 665 " (cutoff:3.500A) Processing sheet with id=AE5, first strand: chain 'C' and resid 711 through 728 removed outlier: 6.835A pdb=" N SER C 711 " --> pdb=" O THR C1076 " (cutoff:3.500A) removed outlier: 6.813A pdb=" N THR C1076 " --> pdb=" O SER C 711 " (cutoff:3.500A) removed outlier: 6.490A pdb=" N ALA C 713 " --> pdb=" O ASN C1074 " (cutoff:3.500A) removed outlier: 6.712A pdb=" N ASN C1074 " --> pdb=" O ALA C 713 " (cutoff:3.500A) removed outlier: 6.174A pdb=" N GLU C1072 " --> pdb=" O PRO C 715 " (cutoff:3.500A) removed outlier: 6.952A pdb=" N GLY C1059 " --> pdb=" O SER C1055 " (cutoff:3.500A) removed outlier: 5.221A pdb=" N SER C1055 " --> pdb=" O GLY C1059 " (cutoff:3.500A) removed outlier: 6.652A pdb=" N VAL C1061 " --> pdb=" O PRO C1053 " (cutoff:3.500A) removed outlier: 6.439A pdb=" N LEU C1063 " --> pdb=" O SER C1051 " (cutoff:3.500A) removed outlier: 4.306A pdb=" N SER C1051 " --> pdb=" O LEU C1063 " (cutoff:3.500A) removed outlier: 6.864A pdb=" N VAL C1065 " --> pdb=" O LEU C1049 " (cutoff:3.500A) Processing sheet with id=AE6, first strand: chain 'C' and resid 711 through 728 removed outlier: 6.835A pdb=" N SER C 711 " --> pdb=" O THR C1076 " (cutoff:3.500A) removed outlier: 6.813A pdb=" N THR C1076 " --> pdb=" O SER C 711 " (cutoff:3.500A) removed outlier: 6.490A pdb=" N ALA C 713 " --> pdb=" O ASN C1074 " (cutoff:3.500A) removed outlier: 6.712A pdb=" N ASN C1074 " --> pdb=" O ALA C 713 " (cutoff:3.500A) removed outlier: 6.174A pdb=" N GLU C1072 " --> pdb=" O PRO C 715 " (cutoff:3.500A) Processing sheet with id=AE7, first strand: chain 'C' and resid 734 through 736 Processing sheet with id=AE8, first strand: chain 'C' and resid 1120 through 1122 Processing sheet with id=AE9, first strand: chain 'F' and resid 5 through 7 Processing sheet with id=AF1, first strand: chain 'F' and resid 10 through 12 removed outlier: 6.709A pdb=" N LEU F 33 " --> pdb=" O TYR F 49 " (cutoff:3.500A) removed outlier: 4.547A pdb=" N TYR F 49 " --> pdb=" O LEU F 33 " (cutoff:3.500A) removed outlier: 6.543A pdb=" N TRP F 35 " --> pdb=" O LEU F 47 " (cutoff:3.500A) removed outlier: 3.607A pdb=" N TYR F 49 " --> pdb=" O SER F 53 " (cutoff:3.500A) Processing sheet with id=AF2, first strand: chain 'G' and resid 3 through 6 Processing sheet with id=AF3, first strand: chain 'G' and resid 10 through 12 removed outlier: 8.825A pdb=" N TYR G 32 " --> pdb=" O ILE G 52 " (cutoff:3.500A) removed outlier: 5.968A pdb=" N ILE G 52 " --> pdb=" O TYR G 32 " (cutoff:3.500A) removed outlier: 6.749A pdb=" N PHE G 34 " --> pdb=" O ARG G 50 " (cutoff:3.500A) removed outlier: 4.449A pdb=" N ARG G 50 " --> pdb=" O PHE G 34 " (cutoff:3.500A) removed outlier: 6.882A pdb=" N TRP G 36 " --> pdb=" O MET G 48 " (cutoff:3.500A) Processing sheet with id=AF4, first strand: chain 'G' and resid 10 through 12 Processing sheet with id=AF5, first strand: chain 'H' and resid 4 through 7 Processing sheet with id=AF6, first strand: chain 'H' and resid 10 through 13 removed outlier: 3.736A pdb=" N GLU H 105 " --> pdb=" O LEU H 11 " (cutoff:3.500A) removed outlier: 3.756A pdb=" N ILE H 48 " --> pdb=" O TRP H 35 " (cutoff:3.500A) removed outlier: 6.477A pdb=" N GLN H 37 " --> pdb=" O LEU H 46 " (cutoff:3.500A) removed outlier: 5.599A pdb=" N LEU H 46 " --> pdb=" O GLN H 37 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N TYR H 49 " --> pdb=" O SER H 53 " (cutoff:3.500A) Processing sheet with id=AF7, first strand: chain 'I' and resid 3 through 6 Processing sheet with id=AF8, first strand: chain 'I' and resid 10 through 12 removed outlier: 8.682A pdb=" N TYR I 32 " --> pdb=" O ILE I 52 " (cutoff:3.500A) removed outlier: 5.851A pdb=" N ILE I 52 " --> pdb=" O TYR I 32 " (cutoff:3.500A) removed outlier: 6.772A pdb=" N PHE I 34 " --> pdb=" O ARG I 50 " (cutoff:3.500A) removed outlier: 4.549A pdb=" N ARG I 50 " --> pdb=" O PHE I 34 " (cutoff:3.500A) removed outlier: 6.852A pdb=" N TRP I 36 " --> pdb=" O MET I 48 " (cutoff:3.500A) Processing sheet with id=AF9, first strand: chain 'I' and resid 10 through 12 1115 hydrogen bonds defined for protein. 2985 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: 13.76 Time building geometry restraints manager: 11.85 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.22 - 1.34: 8516 1.34 - 1.46: 6673 1.46 - 1.58: 12180 1.58 - 1.71: 0 1.71 - 1.83: 150 Bond restraints: 27519 Sorted by residual: bond pdb=" N CYS C 525 " pdb=" CA CYS C 525 " ideal model delta sigma weight residual 1.455 1.493 -0.038 1.25e-02 6.40e+03 9.15e+00 bond pdb=" N LEU C 371 " pdb=" CA LEU C 371 " ideal model delta sigma weight residual 1.453 1.490 -0.037 1.27e-02 6.20e+03 8.37e+00 bond pdb=" N ASP G 90 " pdb=" CA ASP G 90 " ideal model delta sigma weight residual 1.455 1.491 -0.035 1.25e-02 6.40e+03 8.02e+00 bond pdb=" N CYS C 391 " pdb=" CA CYS C 391 " ideal model delta sigma weight residual 1.454 1.487 -0.033 1.19e-02 7.06e+03 7.64e+00 bond pdb=" N SER B 758 " pdb=" CA SER B 758 " ideal model delta sigma weight residual 1.456 1.487 -0.031 1.18e-02 7.18e+03 7.11e+00 ... (remaining 27514 not shown) Histogram of bond angle deviations from ideal: 98.63 - 105.70: 627 105.70 - 112.77: 14722 112.77 - 119.84: 8536 119.84 - 126.91: 13240 126.91 - 133.98: 282 Bond angle restraints: 37407 Sorted by residual: angle pdb=" N LEU C 387 " pdb=" CA LEU C 387 " pdb=" C LEU C 387 " ideal model delta sigma weight residual 113.16 108.27 4.89 1.24e+00 6.50e-01 1.55e+01 angle pdb=" C VAL I 11 " pdb=" N LYS I 12 " pdb=" CA LYS I 12 " ideal model delta sigma weight residual 122.36 116.74 5.62 1.60e+00 3.91e-01 1.23e+01 angle pdb=" CA LEU C 371 " pdb=" C LEU C 371 " pdb=" O LEU C 371 " ideal model delta sigma weight residual 121.88 117.92 3.96 1.13e+00 7.83e-01 1.23e+01 angle pdb=" CA LEU C 390 " pdb=" C LEU C 390 " pdb=" O LEU C 390 " ideal model delta sigma weight residual 121.87 118.19 3.68 1.10e+00 8.26e-01 1.12e+01 angle pdb=" N GLY A 757 " pdb=" CA GLY A 757 " pdb=" C GLY A 757 " ideal model delta sigma weight residual 111.21 114.61 -3.40 1.04e+00 9.25e-01 1.07e+01 ... (remaining 37402 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.93: 15504 17.93 - 35.87: 1179 35.87 - 53.80: 222 53.80 - 71.74: 59 71.74 - 89.67: 32 Dihedral angle restraints: 16996 sinusoidal: 7210 harmonic: 9786 Sorted by residual: dihedral pdb=" CB CYS B1082 " pdb=" SG CYS B1082 " pdb=" SG CYS B1126 " pdb=" CB CYS B1126 " ideal model delta sinusoidal sigma weight residual -86.00 -10.15 -75.85 1 1.00e+01 1.00e-02 7.25e+01 dihedral pdb=" CB CYS H 23 " pdb=" SG CYS H 23 " pdb=" SG CYS H 88 " pdb=" CB CYS H 88 " ideal model delta sinusoidal sigma weight residual 93.00 154.29 -61.29 1 1.00e+01 1.00e-02 4.99e+01 dihedral pdb=" CB CYS A1082 " pdb=" SG CYS A1082 " pdb=" SG CYS A1126 " pdb=" CB CYS A1126 " ideal model delta sinusoidal sigma weight residual -86.00 -26.66 -59.34 1 1.00e+01 1.00e-02 4.70e+01 ... (remaining 16993 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.077: 3872 0.077 - 0.154: 478 0.154 - 0.231: 9 0.231 - 0.308: 2 0.308 - 0.385: 1 Chirality restraints: 4362 Sorted by residual: chirality pdb=" C1 NAG A1305 " pdb=" ND2 ASN A 709 " pdb=" C2 NAG A1305 " pdb=" O5 NAG A1305 " both_signs ideal model delta sigma weight residual False -2.40 -2.01 -0.39 2.00e-01 2.50e+01 3.71e+00 chirality pdb=" C1 NAG A1304 " pdb=" ND2 ASN A 331 " pdb=" C2 NAG A1304 " pdb=" O5 NAG A1304 " both_signs ideal model delta sigma weight residual False -2.40 -2.09 -0.31 2.00e-01 2.50e+01 2.34e+00 chirality pdb=" C1 NAG B1302 " pdb=" ND2 ASN B 234 " pdb=" C2 NAG B1302 " pdb=" O5 NAG B1302 " both_signs ideal model delta sigma weight residual False -2.40 -2.16 -0.24 2.00e-01 2.50e+01 1.47e+00 ... (remaining 4359 not shown) Planarity restraints: 4787 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C PRO C 986 " 0.040 5.00e-02 4.00e+02 5.97e-02 5.70e+00 pdb=" N PRO C 987 " -0.103 5.00e-02 4.00e+02 pdb=" CA PRO C 987 " 0.030 5.00e-02 4.00e+02 pdb=" CD PRO C 987 " 0.034 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C ASP C 985 " -0.039 5.00e-02 4.00e+02 5.89e-02 5.55e+00 pdb=" N PRO C 986 " 0.102 5.00e-02 4.00e+02 pdb=" CA PRO C 986 " -0.031 5.00e-02 4.00e+02 pdb=" CD PRO C 986 " -0.032 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" CA VAL G 37 " 0.010 2.00e-02 2.50e+03 2.14e-02 4.58e+00 pdb=" C VAL G 37 " -0.037 2.00e-02 2.50e+03 pdb=" O VAL G 37 " 0.014 2.00e-02 2.50e+03 pdb=" N ARG G 38 " 0.012 2.00e-02 2.50e+03 ... (remaining 4784 not shown) Histogram of nonbonded interaction distances: 2.20 - 2.74: 2118 2.74 - 3.28: 26664 3.28 - 3.82: 43398 3.82 - 4.36: 49622 4.36 - 4.90: 87842 Nonbonded interactions: 209644 Sorted by model distance: nonbonded pdb=" O GLN G 62 " pdb=" NE2 GLN G 65 " model vdw 2.202 2.520 nonbonded pdb=" OE2 GLU B 773 " pdb=" NE ARG B1019 " model vdw 2.223 2.520 nonbonded pdb=" OG SER F 26 " pdb=" OE1 GLN F 27 " model vdw 2.224 2.440 nonbonded pdb=" OE1 GLN B 115 " pdb=" OG1 THR B 167 " model vdw 2.233 2.440 nonbonded pdb=" OG1 THR A1116 " pdb=" OD1 ASP A1118 " model vdw 2.233 2.440 ... (remaining 209639 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' selection = chain 'C' } ncs_group { reference = chain 'D' selection = chain 'E' 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' } ncs_group { reference = chain 'F' selection = (chain 'H' and (resid 1 through 17 or (resid 18 and (name N or name CA or name C \ or name O or name CB )) or resid 19 through 108)) } ncs_group { reference = chain 'G' selection = chain 'I' } 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: 7.760 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.030 Extract box with map and model: 28.680 Check model and map are aligned: 0.370 Set scattering table: 0.220 Process input model: 76.540 Find NCS groups from input model: 1.420 Set up NCS constraints: 0.480 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:2.880 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 118.380 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8520 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 : 0.003 0.042 27519 Z= 0.225 Angle : 0.605 7.389 37407 Z= 0.325 Chirality : 0.046 0.385 4362 Planarity : 0.004 0.060 4758 Dihedral : 13.498 89.673 10568 Min Nonbonded Distance : 2.202 Molprobity Statistics. All-atom Clashscore : 8.64 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.18 % Favored : 96.82 % Rotamer: Outliers : 0.00 % Allowed : 0.41 % Favored : 99.59 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.14 % 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: 0.07 (0.14), residues: 3303 helix: 2.16 (0.22), residues: 639 sheet: 0.25 (0.17), residues: 906 loop : -0.87 (0.14), residues: 1758 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRP H 35 HIS 0.003 0.001 HIS B 66 PHE 0.018 0.001 PHE B 135 TYR 0.016 0.001 TYR A1067 ARG 0.004 0.000 ARG A 983 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6606 Ramachandran restraints generated. 3303 Oldfield, 0 Emsley, 3303 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6606 Ramachandran restraints generated. 3303 Oldfield, 0 Emsley, 3303 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 241 residues out of total 2943 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 241 time to evaluate : 3.379 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 571 ASP cc_start: 0.8826 (m-30) cc_final: 0.8485 (t0) REVERT: A 985 ASP cc_start: 0.7975 (p0) cc_final: 0.7543 (p0) REVERT: A 1002 GLN cc_start: 0.8310 (tm-30) cc_final: 0.7720 (tm-30) REVERT: B 867 ASP cc_start: 0.7983 (p0) cc_final: 0.7751 (p0) REVERT: B 1002 GLN cc_start: 0.8236 (tm-30) cc_final: 0.7849 (tm-30) REVERT: C 90 VAL cc_start: 0.8472 (t) cc_final: 0.8243 (t) REVERT: C 153 MET cc_start: 0.7306 (ppp) cc_final: 0.6763 (ppp) REVERT: G 3 GLN cc_start: 0.8758 (mm110) cc_final: 0.8274 (mm-40) REVERT: G 106 ASP cc_start: 0.8659 (m-30) cc_final: 0.8443 (m-30) REVERT: H 27 GLN cc_start: 0.7590 (tm-30) cc_final: 0.7000 (tm-30) REVERT: H 104 LEU cc_start: 0.8809 (tp) cc_final: 0.8477 (tp) REVERT: I 13 LYS cc_start: 0.9044 (mmmt) cc_final: 0.8805 (mmmt) REVERT: I 19 LYS cc_start: 0.8710 (tptp) cc_final: 0.8279 (tppt) REVERT: I 73 ASP cc_start: 0.8215 (t0) cc_final: 0.7930 (t0) REVERT: I 87 ARG cc_start: 0.8567 (ptp90) cc_final: 0.8275 (ptp90) outliers start: 0 outliers final: 0 residues processed: 241 average time/residue: 0.3920 time to fit residues: 150.4198 Evaluate side-chains 178 residues out of total 2943 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 178 time to evaluate : 3.200 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 333 random chunks: chunk 281 optimal weight: 0.9980 chunk 252 optimal weight: 9.9990 chunk 140 optimal weight: 6.9990 chunk 86 optimal weight: 5.9990 chunk 170 optimal weight: 3.9990 chunk 134 optimal weight: 5.9990 chunk 261 optimal weight: 0.9990 chunk 101 optimal weight: 8.9990 chunk 158 optimal weight: 0.0980 chunk 194 optimal weight: 9.9990 chunk 302 optimal weight: 9.9990 overall best weight: 2.4186 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 901 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 334 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 641 ASN ** G 39 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8571 moved from start: 0.0906 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.052 27519 Z= 0.320 Angle : 0.582 8.312 37407 Z= 0.299 Chirality : 0.046 0.396 4362 Planarity : 0.004 0.057 4758 Dihedral : 6.980 59.529 4504 Min Nonbonded Distance : 2.159 Molprobity Statistics. All-atom Clashscore : 9.30 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.84 % Favored : 96.16 % Rotamer: Outliers : 0.54 % Allowed : 6.87 % Favored : 92.59 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.14 % 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: 0.03 (0.14), residues: 3303 helix: 2.19 (0.21), residues: 654 sheet: 0.24 (0.17), residues: 873 loop : -0.95 (0.14), residues: 1776 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP I 47 HIS 0.005 0.001 HIS A1058 PHE 0.022 0.001 PHE C 559 TYR 0.022 0.001 TYR B1067 ARG 0.005 0.000 ARG G 38 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6606 Ramachandran restraints generated. 3303 Oldfield, 0 Emsley, 3303 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6606 Ramachandran restraints generated. 3303 Oldfield, 0 Emsley, 3303 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 211 residues out of total 2943 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 16 poor density : 195 time to evaluate : 3.114 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 869 MET cc_start: 0.9067 (mtm) cc_final: 0.8533 (mtm) REVERT: A 1002 GLN cc_start: 0.8357 (tm-30) cc_final: 0.7809 (tm-30) REVERT: B 1002 GLN cc_start: 0.8252 (tm-30) cc_final: 0.8008 (tm-30) REVERT: C 153 MET cc_start: 0.7418 (ppp) cc_final: 0.6753 (ppp) REVERT: G 3 GLN cc_start: 0.8736 (mm110) cc_final: 0.8245 (mm-40) REVERT: G 100 THR cc_start: 0.8783 (m) cc_final: 0.8101 (m) REVERT: G 106 ASP cc_start: 0.8643 (m-30) cc_final: 0.8426 (m-30) REVERT: H 27 GLN cc_start: 0.7753 (tm-30) cc_final: 0.7053 (tm-30) REVERT: H 104 LEU cc_start: 0.9057 (tp) cc_final: 0.8820 (tp) REVERT: I 19 LYS cc_start: 0.8719 (tptp) cc_final: 0.8186 (tptp) REVERT: I 73 ASP cc_start: 0.8222 (t0) cc_final: 0.7941 (t0) REVERT: I 81 MET cc_start: 0.8243 (ttt) cc_final: 0.7833 (ttt) REVERT: I 82 GLU cc_start: 0.8864 (mm-30) cc_final: 0.8567 (mm-30) outliers start: 16 outliers final: 12 residues processed: 203 average time/residue: 0.4127 time to fit residues: 137.0545 Evaluate side-chains 187 residues out of total 2943 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 12 poor density : 175 time to evaluate : 3.190 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 127 VAL Chi-restraints excluded: chain B residue 62 VAL Chi-restraints excluded: chain B residue 587 ILE Chi-restraints excluded: chain C residue 934 ILE Chi-restraints excluded: chain C residue 959 LEU Chi-restraints excluded: chain F residue 19 VAL Chi-restraints excluded: chain F residue 58 VAL Chi-restraints excluded: chain F residue 81 ASP Chi-restraints excluded: chain G residue 86 LEU Chi-restraints excluded: chain G residue 117 VAL Chi-restraints excluded: chain H residue 19 VAL Chi-restraints excluded: chain I residue 51 ILE Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 333 random chunks: chunk 168 optimal weight: 2.9990 chunk 93 optimal weight: 10.0000 chunk 251 optimal weight: 4.9990 chunk 205 optimal weight: 5.9990 chunk 83 optimal weight: 40.0000 chunk 302 optimal weight: 10.0000 chunk 327 optimal weight: 7.9990 chunk 269 optimal weight: 2.9990 chunk 300 optimal weight: 9.9990 chunk 103 optimal weight: 8.9990 chunk 243 optimal weight: 5.9990 overall best weight: 4.5990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 121 ASN ** B 188 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 207 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 334 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 422 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 544 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 563 GLN B 603 ASN B1005 GLN C 474 GLN C 641 ASN C 957 GLN ** H 6 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 90 GLN Total number of N/Q/H flips: 8 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8645 moved from start: 0.1725 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.009 0.081 27519 Z= 0.581 Angle : 0.732 9.939 37407 Z= 0.376 Chirality : 0.049 0.423 4362 Planarity : 0.005 0.056 4758 Dihedral : 6.852 59.732 4504 Min Nonbonded Distance : 2.083 Molprobity Statistics. All-atom Clashscore : 11.89 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.24 % Favored : 94.76 % Rotamer: Outliers : 1.87 % Allowed : 10.44 % Favored : 87.70 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.14 % 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: -0.40 (0.14), residues: 3303 helix: 1.75 (0.20), residues: 659 sheet: 0.04 (0.17), residues: 838 loop : -1.21 (0.14), residues: 1806 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.002 TRP I 47 HIS 0.009 0.002 HIS A1058 PHE 0.033 0.002 PHE C 559 TYR 0.023 0.002 TYR H 91 ARG 0.018 0.001 ARG G 98 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6606 Ramachandran restraints generated. 3303 Oldfield, 0 Emsley, 3303 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6606 Ramachandran restraints generated. 3303 Oldfield, 0 Emsley, 3303 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 235 residues out of total 2943 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 55 poor density : 180 time to evaluate : 3.160 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 191 GLU cc_start: 0.8179 (mm-30) cc_final: 0.7920 (mm-30) REVERT: A 869 MET cc_start: 0.9188 (mtm) cc_final: 0.8606 (mtm) REVERT: A 1002 GLN cc_start: 0.8466 (tm-30) cc_final: 0.7902 (tm-30) REVERT: B 1002 GLN cc_start: 0.8369 (tm-30) cc_final: 0.8136 (tm-30) REVERT: C 153 MET cc_start: 0.7465 (ppp) cc_final: 0.6899 (ppp) REVERT: G 3 GLN cc_start: 0.8724 (mm110) cc_final: 0.8250 (mm-40) REVERT: G 32 TYR cc_start: 0.7662 (m-80) cc_final: 0.7403 (m-80) REVERT: G 100 THR cc_start: 0.8626 (m) cc_final: 0.7787 (p) REVERT: H 27 GLN cc_start: 0.7812 (tm-30) cc_final: 0.7039 (tm-30) REVERT: H 90 GLN cc_start: 0.8184 (OUTLIER) cc_final: 0.7226 (pp30) REVERT: I 10 GLU cc_start: 0.8103 (tp30) cc_final: 0.7761 (tm-30) REVERT: I 13 LYS cc_start: 0.8805 (mmmt) cc_final: 0.8533 (mmmt) REVERT: I 73 ASP cc_start: 0.7957 (t0) cc_final: 0.7633 (t0) REVERT: I 81 MET cc_start: 0.8349 (ttt) cc_final: 0.8132 (ttt) REVERT: I 82 GLU cc_start: 0.8850 (mm-30) cc_final: 0.8596 (mm-30) outliers start: 55 outliers final: 40 residues processed: 216 average time/residue: 0.3650 time to fit residues: 129.9386 Evaluate side-chains 202 residues out of total 2943 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 41 poor density : 161 time to evaluate : 3.123 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 29 THR Chi-restraints excluded: chain A residue 127 VAL Chi-restraints excluded: chain A residue 197 ILE Chi-restraints excluded: chain A residue 540 ASN Chi-restraints excluded: chain A residue 571 ASP Chi-restraints excluded: chain A residue 705 VAL Chi-restraints excluded: chain A residue 963 VAL Chi-restraints excluded: chain A residue 1105 THR Chi-restraints excluded: chain B residue 62 VAL Chi-restraints excluded: chain B residue 130 VAL Chi-restraints excluded: chain B residue 389 ASP Chi-restraints excluded: chain B residue 587 ILE Chi-restraints excluded: chain B residue 805 ILE Chi-restraints excluded: chain B residue 994 ASP Chi-restraints excluded: chain B residue 1077 THR Chi-restraints excluded: chain C residue 90 VAL Chi-restraints excluded: chain C residue 362 VAL Chi-restraints excluded: chain C residue 389 ASP Chi-restraints excluded: chain C residue 390 LEU Chi-restraints excluded: chain C residue 395 VAL Chi-restraints excluded: chain C residue 428 ASP Chi-restraints excluded: chain C residue 578 ASP Chi-restraints excluded: chain C residue 595 VAL Chi-restraints excluded: chain C residue 615 VAL Chi-restraints excluded: chain C residue 753 LEU Chi-restraints excluded: chain C residue 934 ILE Chi-restraints excluded: chain C residue 957 GLN Chi-restraints excluded: chain C residue 959 LEU Chi-restraints excluded: chain F residue 19 VAL Chi-restraints excluded: chain F residue 58 VAL Chi-restraints excluded: chain F residue 72 THR Chi-restraints excluded: chain F residue 81 ASP Chi-restraints excluded: chain G residue 5 VAL Chi-restraints excluded: chain G residue 86 LEU Chi-restraints excluded: chain G residue 117 VAL Chi-restraints excluded: chain H residue 19 VAL Chi-restraints excluded: chain H residue 90 GLN Chi-restraints excluded: chain I residue 51 ILE Chi-restraints excluded: chain I residue 68 VAL Chi-restraints excluded: chain I residue 69 THR Chi-restraints excluded: chain I residue 104 ASP Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 333 random chunks: chunk 299 optimal weight: 9.9990 chunk 227 optimal weight: 0.7980 chunk 157 optimal weight: 2.9990 chunk 33 optimal weight: 0.9990 chunk 144 optimal weight: 1.9990 chunk 203 optimal weight: 5.9990 chunk 304 optimal weight: 0.9990 chunk 321 optimal weight: 9.9990 chunk 158 optimal weight: 3.9990 chunk 288 optimal weight: 0.9990 chunk 86 optimal weight: 2.9990 overall best weight: 1.1588 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 334 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 422 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 955 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 641 ASN C 957 GLN ** G 39 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8588 moved from start: 0.1557 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.078 27519 Z= 0.192 Angle : 0.549 8.269 37407 Z= 0.282 Chirality : 0.045 0.394 4362 Planarity : 0.004 0.053 4758 Dihedral : 6.284 59.476 4504 Min Nonbonded Distance : 2.160 Molprobity Statistics. All-atom Clashscore : 9.11 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.45 % Favored : 96.55 % Rotamer: Outliers : 1.19 % Allowed : 12.92 % Favored : 85.89 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.14 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.09 (0.14), residues: 3303 helix: 2.26 (0.21), residues: 657 sheet: 0.14 (0.18), residues: 845 loop : -1.08 (0.14), residues: 1801 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP C 436 HIS 0.004 0.001 HIS B 66 PHE 0.017 0.001 PHE C 559 TYR 0.021 0.001 TYR B1067 ARG 0.003 0.000 ARG B 765 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6606 Ramachandran restraints generated. 3303 Oldfield, 0 Emsley, 3303 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6606 Ramachandran restraints generated. 3303 Oldfield, 0 Emsley, 3303 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 226 residues out of total 2943 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 35 poor density : 191 time to evaluate : 4.237 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 740 MET cc_start: 0.8983 (ttm) cc_final: 0.8761 (ttm) REVERT: A 1002 GLN cc_start: 0.8374 (tm-30) cc_final: 0.7866 (tm-30) REVERT: B 1002 GLN cc_start: 0.8225 (tm-30) cc_final: 0.8005 (tm-30) REVERT: C 378 LYS cc_start: 0.8308 (tptp) cc_final: 0.8098 (tptp) REVERT: C 583 GLU cc_start: 0.8356 (OUTLIER) cc_final: 0.7774 (pm20) REVERT: C 985 ASP cc_start: 0.9118 (t0) cc_final: 0.8838 (t0) REVERT: C 988 GLU cc_start: 0.8802 (mp0) cc_final: 0.8514 (pm20) REVERT: G 3 GLN cc_start: 0.8747 (mm110) cc_final: 0.8269 (mm-40) REVERT: G 32 TYR cc_start: 0.7418 (m-80) cc_final: 0.7117 (m-80) REVERT: G 54 ILE cc_start: 0.9290 (tp) cc_final: 0.9029 (mp) REVERT: G 100 THR cc_start: 0.8581 (m) cc_final: 0.8189 (m) REVERT: H 27 GLN cc_start: 0.7855 (tm-30) cc_final: 0.7058 (tm-30) REVERT: I 10 GLU cc_start: 0.8135 (tp30) cc_final: 0.7828 (tm-30) REVERT: I 19 LYS cc_start: 0.8711 (tptm) cc_final: 0.8241 (tptt) REVERT: I 63 LYS cc_start: 0.9144 (pttm) cc_final: 0.8882 (pttm) REVERT: I 73 ASP cc_start: 0.8110 (t0) cc_final: 0.7757 (t0) REVERT: I 81 MET cc_start: 0.8312 (ttt) cc_final: 0.8078 (ttt) REVERT: I 82 GLU cc_start: 0.8906 (mm-30) cc_final: 0.8675 (mm-30) outliers start: 35 outliers final: 18 residues processed: 213 average time/residue: 0.3734 time to fit residues: 131.6023 Evaluate side-chains 194 residues out of total 2943 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 19 poor density : 175 time to evaluate : 3.627 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 996 LEU Chi-restraints excluded: chain B residue 62 VAL Chi-restraints excluded: chain B residue 587 ILE Chi-restraints excluded: chain B residue 994 ASP Chi-restraints excluded: chain B residue 1010 GLN Chi-restraints excluded: chain B residue 1077 THR Chi-restraints excluded: chain C residue 127 VAL Chi-restraints excluded: chain C residue 390 LEU Chi-restraints excluded: chain C residue 583 GLU Chi-restraints excluded: chain C residue 697 MET Chi-restraints excluded: chain C residue 753 LEU Chi-restraints excluded: chain C residue 780 GLU Chi-restraints excluded: chain C residue 934 ILE Chi-restraints excluded: chain C residue 957 GLN Chi-restraints excluded: chain C residue 961 THR Chi-restraints excluded: chain C residue 1145 LEU Chi-restraints excluded: chain F residue 81 ASP Chi-restraints excluded: chain G residue 117 VAL Chi-restraints excluded: chain I residue 51 ILE Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 333 random chunks: chunk 268 optimal weight: 4.9990 chunk 182 optimal weight: 0.6980 chunk 4 optimal weight: 4.9990 chunk 239 optimal weight: 3.9990 chunk 132 optimal weight: 8.9990 chunk 274 optimal weight: 0.8980 chunk 222 optimal weight: 0.5980 chunk 0 optimal weight: 20.0000 chunk 164 optimal weight: 3.9990 chunk 288 optimal weight: 0.9990 chunk 81 optimal weight: 0.9980 overall best weight: 0.8382 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 334 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 422 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B1005 GLN ** C 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 641 ASN ** G 39 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8567 moved from start: 0.1577 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.059 27519 Z= 0.167 Angle : 0.526 8.937 37407 Z= 0.268 Chirality : 0.044 0.380 4362 Planarity : 0.004 0.056 4758 Dihedral : 5.764 58.672 4504 Min Nonbonded Distance : 2.179 Molprobity Statistics. All-atom Clashscore : 8.32 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.69 % Favored : 96.31 % Rotamer: Outliers : 1.50 % Allowed : 13.90 % Favored : 84.60 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.14 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.10 (0.15), residues: 3303 helix: 2.50 (0.21), residues: 651 sheet: 0.23 (0.17), residues: 847 loop : -0.96 (0.14), residues: 1805 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP I 47 HIS 0.004 0.001 HIS B 66 PHE 0.018 0.001 PHE B 565 TYR 0.019 0.001 TYR B1067 ARG 0.003 0.000 ARG I 87 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6606 Ramachandran restraints generated. 3303 Oldfield, 0 Emsley, 3303 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6606 Ramachandran restraints generated. 3303 Oldfield, 0 Emsley, 3303 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 235 residues out of total 2943 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 44 poor density : 191 time to evaluate : 3.309 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 957 GLN cc_start: 0.8841 (pp30) cc_final: 0.8475 (pp30) REVERT: A 1002 GLN cc_start: 0.8337 (tm-30) cc_final: 0.7805 (tm-30) REVERT: B 740 MET cc_start: 0.9031 (OUTLIER) cc_final: 0.8295 (tmm) REVERT: B 1002 GLN cc_start: 0.8177 (tm-30) cc_final: 0.7917 (tm-30) REVERT: C 153 MET cc_start: 0.7383 (ppp) cc_final: 0.6921 (ppp) REVERT: C 378 LYS cc_start: 0.8244 (tptp) cc_final: 0.7979 (tptp) REVERT: C 985 ASP cc_start: 0.9159 (t0) cc_final: 0.8892 (t0) REVERT: C 988 GLU cc_start: 0.8827 (mp0) cc_final: 0.8528 (pm20) REVERT: F 55 GLU cc_start: 0.7924 (tt0) cc_final: 0.7522 (tt0) REVERT: G 3 GLN cc_start: 0.8749 (mm110) cc_final: 0.8271 (mm-40) REVERT: G 54 ILE cc_start: 0.9304 (tp) cc_final: 0.9083 (mp) REVERT: H 27 GLN cc_start: 0.7971 (tm-30) cc_final: 0.7185 (tm-30) REVERT: H 103 LYS cc_start: 0.8843 (tppt) cc_final: 0.8332 (tttm) REVERT: I 10 GLU cc_start: 0.8144 (tp30) cc_final: 0.7891 (tm-30) REVERT: I 19 LYS cc_start: 0.8721 (tptm) cc_final: 0.8287 (tptt) REVERT: I 73 ASP cc_start: 0.8261 (t0) cc_final: 0.7999 (t0) REVERT: I 81 MET cc_start: 0.8345 (ttt) cc_final: 0.8116 (ttt) REVERT: I 82 GLU cc_start: 0.8876 (mm-30) cc_final: 0.8626 (mm-30) outliers start: 44 outliers final: 28 residues processed: 225 average time/residue: 0.3541 time to fit residues: 131.4220 Evaluate side-chains 206 residues out of total 2943 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 29 poor density : 177 time to evaluate : 3.014 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 29 THR Chi-restraints excluded: chain A residue 540 ASN Chi-restraints excluded: chain A residue 606 ASN Chi-restraints excluded: chain A residue 869 MET Chi-restraints excluded: chain A residue 1116 THR Chi-restraints excluded: chain B residue 62 VAL Chi-restraints excluded: chain B residue 130 VAL Chi-restraints excluded: chain B residue 392 PHE Chi-restraints excluded: chain B residue 587 ILE Chi-restraints excluded: chain B residue 740 MET Chi-restraints excluded: chain B residue 791 THR Chi-restraints excluded: chain B residue 1077 THR Chi-restraints excluded: chain B residue 1116 THR Chi-restraints excluded: chain C residue 127 VAL Chi-restraints excluded: chain C residue 390 LEU Chi-restraints excluded: chain C residue 395 VAL Chi-restraints excluded: chain C residue 428 ASP Chi-restraints excluded: chain C residue 430 THR Chi-restraints excluded: chain C residue 595 VAL Chi-restraints excluded: chain C residue 934 ILE Chi-restraints excluded: chain C residue 1077 THR Chi-restraints excluded: chain C residue 1104 VAL Chi-restraints excluded: chain C residue 1145 LEU Chi-restraints excluded: chain F residue 72 THR Chi-restraints excluded: chain G residue 5 VAL Chi-restraints excluded: chain G residue 117 VAL Chi-restraints excluded: chain H residue 19 VAL Chi-restraints excluded: chain I residue 11 VAL Chi-restraints excluded: chain I residue 104 ASP Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 333 random chunks: chunk 108 optimal weight: 5.9990 chunk 289 optimal weight: 7.9990 chunk 63 optimal weight: 8.9990 chunk 188 optimal weight: 10.0000 chunk 79 optimal weight: 2.9990 chunk 322 optimal weight: 7.9990 chunk 267 optimal weight: 3.9990 chunk 149 optimal weight: 4.9990 chunk 26 optimal weight: 0.5980 chunk 106 optimal weight: 4.9990 chunk 169 optimal weight: 4.9990 overall best weight: 3.5188 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 658 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 188 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 207 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 334 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 422 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 641 ASN ** G 39 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 90 GLN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8628 moved from start: 0.1920 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.064 27519 Z= 0.442 Angle : 0.633 7.990 37407 Z= 0.325 Chirality : 0.046 0.400 4362 Planarity : 0.004 0.054 4758 Dihedral : 5.914 59.861 4504 Min Nonbonded Distance : 2.130 Molprobity Statistics. All-atom Clashscore : 11.14 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.93 % Favored : 95.07 % Rotamer: Outliers : 2.24 % Allowed : 14.17 % Favored : 83.58 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.14 % 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: -0.12 (0.15), residues: 3303 helix: 2.18 (0.21), residues: 658 sheet: 0.09 (0.17), residues: 854 loop : -1.05 (0.14), residues: 1791 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP I 47 HIS 0.006 0.001 HIS A1058 PHE 0.026 0.002 PHE C 559 TYR 0.021 0.002 TYR A 741 ARG 0.009 0.001 ARG G 98 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6606 Ramachandran restraints generated. 3303 Oldfield, 0 Emsley, 3303 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6606 Ramachandran restraints generated. 3303 Oldfield, 0 Emsley, 3303 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 246 residues out of total 2943 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 66 poor density : 180 time to evaluate : 3.391 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 957 GLN cc_start: 0.8913 (pp30) cc_final: 0.8569 (pp30) REVERT: A 983 ARG cc_start: 0.8944 (tmm-80) cc_final: 0.8569 (tmm-80) REVERT: A 1002 GLN cc_start: 0.8420 (tm-30) cc_final: 0.7882 (tm-30) REVERT: B 740 MET cc_start: 0.9159 (OUTLIER) cc_final: 0.8363 (tmm) REVERT: B 1002 GLN cc_start: 0.8298 (tm-30) cc_final: 0.8065 (tm-30) REVERT: C 153 MET cc_start: 0.7398 (ppp) cc_final: 0.6951 (ppp) REVERT: C 378 LYS cc_start: 0.8317 (tptp) cc_final: 0.8029 (tptp) REVERT: C 583 GLU cc_start: 0.8293 (OUTLIER) cc_final: 0.7717 (pm20) REVERT: G 3 GLN cc_start: 0.8708 (mm110) cc_final: 0.8231 (mm-40) REVERT: G 54 ILE cc_start: 0.9295 (tp) cc_final: 0.9084 (mp) REVERT: G 98 ARG cc_start: 0.6682 (OUTLIER) cc_final: 0.5211 (tmm-80) REVERT: G 100 THR cc_start: 0.8538 (m) cc_final: 0.8215 (p) REVERT: H 27 GLN cc_start: 0.7984 (tm-30) cc_final: 0.7148 (tm-30) REVERT: H 90 GLN cc_start: 0.8173 (OUTLIER) cc_final: 0.7191 (pp30) REVERT: I 10 GLU cc_start: 0.8262 (tp30) cc_final: 0.7934 (tm-30) REVERT: I 19 LYS cc_start: 0.8706 (tptm) cc_final: 0.8492 (tptt) REVERT: I 73 ASP cc_start: 0.8121 (t0) cc_final: 0.7810 (t0) REVERT: I 82 GLU cc_start: 0.8824 (mm-30) cc_final: 0.8548 (mm-30) outliers start: 66 outliers final: 50 residues processed: 229 average time/residue: 0.3598 time to fit residues: 136.1306 Evaluate side-chains 215 residues out of total 2943 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 54 poor density : 161 time to evaluate : 3.047 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 29 THR Chi-restraints excluded: chain A residue 36 VAL Chi-restraints excluded: chain A residue 62 VAL Chi-restraints excluded: chain A residue 159 VAL Chi-restraints excluded: chain A residue 540 ASN Chi-restraints excluded: chain A residue 571 ASP Chi-restraints excluded: chain A residue 606 ASN Chi-restraints excluded: chain A residue 785 VAL Chi-restraints excluded: chain A residue 869 MET Chi-restraints excluded: chain A residue 996 LEU Chi-restraints excluded: chain A residue 1116 THR Chi-restraints excluded: chain B residue 62 VAL Chi-restraints excluded: chain B residue 130 VAL Chi-restraints excluded: chain B residue 389 ASP Chi-restraints excluded: chain B residue 392 PHE Chi-restraints excluded: chain B residue 503 VAL Chi-restraints excluded: chain B residue 587 ILE Chi-restraints excluded: chain B residue 740 MET Chi-restraints excluded: chain B residue 791 THR Chi-restraints excluded: chain B residue 805 ILE Chi-restraints excluded: chain B residue 994 ASP Chi-restraints excluded: chain B residue 1077 THR Chi-restraints excluded: chain B residue 1116 THR Chi-restraints excluded: chain C residue 42 VAL Chi-restraints excluded: chain C residue 127 VAL Chi-restraints excluded: chain C residue 135 PHE Chi-restraints excluded: chain C residue 389 ASP Chi-restraints excluded: chain C residue 390 LEU Chi-restraints excluded: chain C residue 395 VAL Chi-restraints excluded: chain C residue 428 ASP Chi-restraints excluded: chain C residue 430 THR Chi-restraints excluded: chain C residue 578 ASP Chi-restraints excluded: chain C residue 583 GLU Chi-restraints excluded: chain C residue 595 VAL Chi-restraints excluded: chain C residue 615 VAL Chi-restraints excluded: chain C residue 697 MET Chi-restraints excluded: chain C residue 736 VAL Chi-restraints excluded: chain C residue 780 GLU Chi-restraints excluded: chain C residue 934 ILE Chi-restraints excluded: chain C residue 959 LEU Chi-restraints excluded: chain C residue 961 THR Chi-restraints excluded: chain C residue 1077 THR Chi-restraints excluded: chain C residue 1104 VAL Chi-restraints excluded: chain C residue 1145 LEU Chi-restraints excluded: chain F residue 19 VAL Chi-restraints excluded: chain F residue 72 THR Chi-restraints excluded: chain G residue 5 VAL Chi-restraints excluded: chain G residue 98 ARG Chi-restraints excluded: chain G residue 117 VAL Chi-restraints excluded: chain H residue 19 VAL Chi-restraints excluded: chain H residue 90 GLN Chi-restraints excluded: chain I residue 51 ILE Chi-restraints excluded: chain I residue 57 ILE Chi-restraints excluded: chain I residue 104 ASP Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 333 random chunks: chunk 310 optimal weight: 6.9990 chunk 36 optimal weight: 0.8980 chunk 183 optimal weight: 2.9990 chunk 235 optimal weight: 0.9980 chunk 182 optimal weight: 0.6980 chunk 271 optimal weight: 3.9990 chunk 179 optimal weight: 0.7980 chunk 320 optimal weight: 6.9990 chunk 200 optimal weight: 20.0000 chunk 195 optimal weight: 10.0000 chunk 148 optimal weight: 4.9990 overall best weight: 1.2782 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 188 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 207 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 334 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 422 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 641 ASN C 957 GLN ** G 39 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 62 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8588 moved from start: 0.1872 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.067 27519 Z= 0.205 Angle : 0.547 8.585 37407 Z= 0.281 Chirality : 0.045 0.384 4362 Planarity : 0.004 0.062 4758 Dihedral : 5.643 58.486 4504 Min Nonbonded Distance : 2.169 Molprobity Statistics. All-atom Clashscore : 8.83 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.75 % Favored : 96.25 % Rotamer: Outliers : 1.94 % Allowed : 14.99 % Favored : 83.07 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.14 % 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: 0.05 (0.15), residues: 3303 helix: 2.42 (0.21), residues: 657 sheet: 0.15 (0.18), residues: 849 loop : -0.97 (0.14), residues: 1797 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP C 436 HIS 0.005 0.001 HIS B 66 PHE 0.016 0.001 PHE B 79 TYR 0.022 0.001 TYR G 32 ARG 0.003 0.000 ARG I 87 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6606 Ramachandran restraints generated. 3303 Oldfield, 0 Emsley, 3303 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6606 Ramachandran restraints generated. 3303 Oldfield, 0 Emsley, 3303 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 243 residues out of total 2943 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 57 poor density : 186 time to evaluate : 3.344 Fit side-chains revert: symmetry clash REVERT: A 869 MET cc_start: 0.9083 (OUTLIER) cc_final: 0.8560 (mtm) REVERT: A 957 GLN cc_start: 0.8847 (pp30) cc_final: 0.8503 (pp30) REVERT: A 983 ARG cc_start: 0.8940 (tmm-80) cc_final: 0.8640 (tmm-80) REVERT: A 1002 GLN cc_start: 0.8355 (tm-30) cc_final: 0.7831 (tm-30) REVERT: B 740 MET cc_start: 0.9062 (OUTLIER) cc_final: 0.8357 (tmm) REVERT: B 1002 GLN cc_start: 0.8217 (tm-30) cc_final: 0.7950 (tm-30) REVERT: C 153 MET cc_start: 0.7401 (ppp) cc_final: 0.6933 (ppp) REVERT: C 378 LYS cc_start: 0.8311 (tptp) cc_final: 0.7977 (tptp) REVERT: C 583 GLU cc_start: 0.8302 (OUTLIER) cc_final: 0.7741 (pm20) REVERT: F 45 LYS cc_start: 0.8425 (mmmt) cc_final: 0.8225 (tptp) REVERT: F 55 GLU cc_start: 0.7686 (mt-10) cc_final: 0.7067 (mt-10) REVERT: G 3 GLN cc_start: 0.8761 (mm110) cc_final: 0.8279 (mm-40) REVERT: G 98 ARG cc_start: 0.6197 (OUTLIER) cc_final: 0.5045 (tmm-80) REVERT: G 100 THR cc_start: 0.8838 (m) cc_final: 0.7926 (p) REVERT: H 27 GLN cc_start: 0.8027 (tm-30) cc_final: 0.7205 (tm-30) REVERT: I 19 LYS cc_start: 0.8710 (tptm) cc_final: 0.8481 (tptt) REVERT: I 73 ASP cc_start: 0.8199 (t0) cc_final: 0.7921 (t0) REVERT: I 82 GLU cc_start: 0.8819 (mm-30) cc_final: 0.8540 (mm-30) outliers start: 57 outliers final: 42 residues processed: 230 average time/residue: 0.3802 time to fit residues: 142.6614 Evaluate side-chains 216 residues out of total 2943 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 46 poor density : 170 time to evaluate : 2.920 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 29 THR Chi-restraints excluded: chain A residue 36 VAL Chi-restraints excluded: chain A residue 62 VAL Chi-restraints excluded: chain A residue 159 VAL Chi-restraints excluded: chain A residue 331 ASN Chi-restraints excluded: chain A residue 540 ASN Chi-restraints excluded: chain A residue 606 ASN Chi-restraints excluded: chain A residue 740 MET Chi-restraints excluded: chain A residue 869 MET Chi-restraints excluded: chain A residue 934 ILE Chi-restraints excluded: chain A residue 961 THR Chi-restraints excluded: chain A residue 977 LEU Chi-restraints excluded: chain A residue 996 LEU Chi-restraints excluded: chain A residue 1116 THR Chi-restraints excluded: chain B residue 62 VAL Chi-restraints excluded: chain B residue 130 VAL Chi-restraints excluded: chain B residue 245 HIS Chi-restraints excluded: chain B residue 392 PHE Chi-restraints excluded: chain B residue 587 ILE Chi-restraints excluded: chain B residue 740 MET Chi-restraints excluded: chain B residue 791 THR Chi-restraints excluded: chain B residue 1010 GLN Chi-restraints excluded: chain B residue 1077 THR Chi-restraints excluded: chain B residue 1116 THR Chi-restraints excluded: chain C residue 127 VAL Chi-restraints excluded: chain C residue 362 VAL Chi-restraints excluded: chain C residue 389 ASP Chi-restraints excluded: chain C residue 390 LEU Chi-restraints excluded: chain C residue 395 VAL Chi-restraints excluded: chain C residue 428 ASP Chi-restraints excluded: chain C residue 430 THR Chi-restraints excluded: chain C residue 583 GLU Chi-restraints excluded: chain C residue 595 VAL Chi-restraints excluded: chain C residue 697 MET Chi-restraints excluded: chain C residue 731 MET Chi-restraints excluded: chain C residue 934 ILE Chi-restraints excluded: chain C residue 1077 THR Chi-restraints excluded: chain C residue 1104 VAL Chi-restraints excluded: chain C residue 1145 LEU Chi-restraints excluded: chain F residue 72 THR Chi-restraints excluded: chain G residue 5 VAL Chi-restraints excluded: chain G residue 71 THR Chi-restraints excluded: chain G residue 98 ARG Chi-restraints excluded: chain G residue 117 VAL Chi-restraints excluded: chain H residue 19 VAL Chi-restraints excluded: chain I residue 51 ILE Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 333 random chunks: chunk 198 optimal weight: 1.9990 chunk 128 optimal weight: 4.9990 chunk 191 optimal weight: 8.9990 chunk 96 optimal weight: 10.0000 chunk 63 optimal weight: 0.9990 chunk 62 optimal weight: 0.7980 chunk 204 optimal weight: 9.9990 chunk 218 optimal weight: 0.9990 chunk 158 optimal weight: 2.9990 chunk 29 optimal weight: 0.6980 chunk 252 optimal weight: 5.9990 overall best weight: 1.0986 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 188 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 207 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 245 HIS ** B 334 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 422 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B1005 GLN ** C 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 641 ASN ** G 39 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8573 moved from start: 0.1926 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.054 27519 Z= 0.190 Angle : 0.538 9.523 37407 Z= 0.273 Chirality : 0.044 0.374 4362 Planarity : 0.004 0.058 4758 Dihedral : 5.354 57.220 4504 Min Nonbonded Distance : 2.193 Molprobity Statistics. All-atom Clashscore : 8.92 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.97 % Favored : 96.03 % Rotamer: Outliers : 1.97 % Allowed : 15.13 % Favored : 82.90 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.14 % 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: 0.14 (0.15), residues: 3303 helix: 2.38 (0.21), residues: 664 sheet: 0.25 (0.17), residues: 873 loop : -0.91 (0.14), residues: 1766 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.001 TRP C 436 HIS 0.004 0.001 HIS B 66 PHE 0.017 0.001 PHE I 64 TYR 0.019 0.001 TYR B1067 ARG 0.003 0.000 ARG I 87 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6606 Ramachandran restraints generated. 3303 Oldfield, 0 Emsley, 3303 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6606 Ramachandran restraints generated. 3303 Oldfield, 0 Emsley, 3303 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 247 residues out of total 2943 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 58 poor density : 189 time to evaluate : 3.292 Fit side-chains revert: symmetry clash REVERT: A 869 MET cc_start: 0.9096 (OUTLIER) cc_final: 0.8596 (mtm) REVERT: A 957 GLN cc_start: 0.8817 (pp30) cc_final: 0.8490 (pp30) REVERT: A 983 ARG cc_start: 0.8924 (tmm-80) cc_final: 0.8625 (tmm-80) REVERT: A 1002 GLN cc_start: 0.8327 (tm-30) cc_final: 0.7794 (tm-30) REVERT: B 740 MET cc_start: 0.9048 (OUTLIER) cc_final: 0.8355 (tmm) REVERT: B 869 MET cc_start: 0.9075 (mtt) cc_final: 0.8838 (mtt) REVERT: B 979 ASP cc_start: 0.8486 (t0) cc_final: 0.8189 (t0) REVERT: B 1002 GLN cc_start: 0.8196 (tm-30) cc_final: 0.7920 (tm-30) REVERT: C 153 MET cc_start: 0.7506 (ppp) cc_final: 0.7010 (ppp) REVERT: C 378 LYS cc_start: 0.8305 (tptp) cc_final: 0.8016 (tptp) REVERT: F 55 GLU cc_start: 0.7575 (mt-10) cc_final: 0.6947 (mt-10) REVERT: G 3 GLN cc_start: 0.8758 (mm110) cc_final: 0.8278 (mm-40) REVERT: G 98 ARG cc_start: 0.5993 (OUTLIER) cc_final: 0.5312 (tmm-80) REVERT: H 27 GLN cc_start: 0.8104 (tm-30) cc_final: 0.7342 (tm-30) REVERT: I 19 LYS cc_start: 0.8705 (tptm) cc_final: 0.8332 (tptt) REVERT: I 73 ASP cc_start: 0.8224 (t0) cc_final: 0.7944 (t0) REVERT: I 82 GLU cc_start: 0.8737 (mm-30) cc_final: 0.8490 (mm-30) outliers start: 58 outliers final: 44 residues processed: 231 average time/residue: 0.3671 time to fit residues: 141.1270 Evaluate side-chains 222 residues out of total 2943 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 47 poor density : 175 time to evaluate : 2.783 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 29 THR Chi-restraints excluded: chain A residue 36 VAL Chi-restraints excluded: chain A residue 62 VAL Chi-restraints excluded: chain A residue 159 VAL Chi-restraints excluded: chain A residue 331 ASN Chi-restraints excluded: chain A residue 540 ASN Chi-restraints excluded: chain A residue 606 ASN Chi-restraints excluded: chain A residue 869 MET Chi-restraints excluded: chain A residue 961 THR Chi-restraints excluded: chain A residue 996 LEU Chi-restraints excluded: chain A residue 1116 THR Chi-restraints excluded: chain B residue 62 VAL Chi-restraints excluded: chain B residue 130 VAL Chi-restraints excluded: chain B residue 245 HIS Chi-restraints excluded: chain B residue 382 VAL Chi-restraints excluded: chain B residue 392 PHE Chi-restraints excluded: chain B residue 587 ILE Chi-restraints excluded: chain B residue 592 PHE Chi-restraints excluded: chain B residue 740 MET Chi-restraints excluded: chain B residue 791 THR Chi-restraints excluded: chain B residue 1010 GLN Chi-restraints excluded: chain B residue 1077 THR Chi-restraints excluded: chain B residue 1116 THR Chi-restraints excluded: chain C residue 127 VAL Chi-restraints excluded: chain C residue 362 VAL Chi-restraints excluded: chain C residue 389 ASP Chi-restraints excluded: chain C residue 390 LEU Chi-restraints excluded: chain C residue 395 VAL Chi-restraints excluded: chain C residue 428 ASP Chi-restraints excluded: chain C residue 430 THR Chi-restraints excluded: chain C residue 595 VAL Chi-restraints excluded: chain C residue 697 MET Chi-restraints excluded: chain C residue 934 ILE Chi-restraints excluded: chain C residue 959 LEU Chi-restraints excluded: chain C residue 1077 THR Chi-restraints excluded: chain C residue 1145 LEU Chi-restraints excluded: chain F residue 72 THR Chi-restraints excluded: chain G residue 5 VAL Chi-restraints excluded: chain G residue 54 ILE Chi-restraints excluded: chain G residue 71 THR Chi-restraints excluded: chain G residue 81 MET Chi-restraints excluded: chain G residue 86 LEU Chi-restraints excluded: chain G residue 98 ARG Chi-restraints excluded: chain G residue 117 VAL Chi-restraints excluded: chain H residue 19 VAL Chi-restraints excluded: chain I residue 51 ILE Chi-restraints excluded: chain I residue 57 ILE Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 333 random chunks: chunk 291 optimal weight: 8.9990 chunk 307 optimal weight: 3.9990 chunk 280 optimal weight: 2.9990 chunk 299 optimal weight: 20.0000 chunk 180 optimal weight: 2.9990 chunk 130 optimal weight: 3.9990 chunk 234 optimal weight: 1.9990 chunk 91 optimal weight: 5.9990 chunk 270 optimal weight: 4.9990 chunk 282 optimal weight: 0.7980 chunk 298 optimal weight: 6.9990 overall best weight: 2.5588 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 658 ASN ** B 188 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 207 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 245 HIS ** B 334 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 422 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 121 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 641 ASN ** G 39 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8606 moved from start: 0.2078 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.055 27519 Z= 0.334 Angle : 0.593 8.944 37407 Z= 0.303 Chirality : 0.045 0.388 4362 Planarity : 0.004 0.056 4758 Dihedral : 5.415 56.876 4504 Min Nonbonded Distance : 2.139 Molprobity Statistics. All-atom Clashscore : 10.05 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.75 % Favored : 95.25 % Rotamer: Outliers : 2.04 % Allowed : 15.57 % Favored : 82.39 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.14 % 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: -0.00 (0.15), residues: 3303 helix: 2.23 (0.21), residues: 667 sheet: 0.17 (0.17), residues: 857 loop : -0.99 (0.14), residues: 1779 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.001 TRP I 47 HIS 0.020 0.001 HIS B 245 PHE 0.020 0.001 PHE C 559 TYR 0.020 0.001 TYR B1067 ARG 0.011 0.000 ARG B 246 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6606 Ramachandran restraints generated. 3303 Oldfield, 0 Emsley, 3303 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6606 Ramachandran restraints generated. 3303 Oldfield, 0 Emsley, 3303 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 238 residues out of total 2943 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 60 poor density : 178 time to evaluate : 3.275 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 957 GLN cc_start: 0.8843 (pp30) cc_final: 0.8517 (pp30) REVERT: A 983 ARG cc_start: 0.8957 (tmm-80) cc_final: 0.8701 (tmm-80) REVERT: A 1002 GLN cc_start: 0.8383 (tm-30) cc_final: 0.7862 (tm-30) REVERT: B 740 MET cc_start: 0.9111 (OUTLIER) cc_final: 0.8391 (tmm) REVERT: B 1002 GLN cc_start: 0.8251 (tm-30) cc_final: 0.7987 (tm-30) REVERT: C 153 MET cc_start: 0.7433 (ppp) cc_final: 0.6930 (ppp) REVERT: C 615 VAL cc_start: 0.9548 (OUTLIER) cc_final: 0.9311 (m) REVERT: G 3 GLN cc_start: 0.8780 (mm110) cc_final: 0.8293 (mm-40) REVERT: G 98 ARG cc_start: 0.6267 (OUTLIER) cc_final: 0.5158 (tmm-80) REVERT: H 27 GLN cc_start: 0.8108 (tm-30) cc_final: 0.7283 (tm-30) REVERT: I 19 LYS cc_start: 0.8706 (tptm) cc_final: 0.8337 (tptp) REVERT: I 73 ASP cc_start: 0.8193 (t0) cc_final: 0.7919 (t0) REVERT: I 82 GLU cc_start: 0.8723 (mm-30) cc_final: 0.8369 (tp30) outliers start: 60 outliers final: 51 residues processed: 224 average time/residue: 0.3683 time to fit residues: 137.5413 Evaluate side-chains 226 residues out of total 2943 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 54 poor density : 172 time to evaluate : 3.494 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 29 THR Chi-restraints excluded: chain A residue 36 VAL Chi-restraints excluded: chain A residue 62 VAL Chi-restraints excluded: chain A residue 159 VAL Chi-restraints excluded: chain A residue 331 ASN Chi-restraints excluded: chain A residue 540 ASN Chi-restraints excluded: chain A residue 571 ASP Chi-restraints excluded: chain A residue 606 ASN Chi-restraints excluded: chain A residue 740 MET Chi-restraints excluded: chain A residue 869 MET Chi-restraints excluded: chain A residue 931 ILE Chi-restraints excluded: chain A residue 934 ILE Chi-restraints excluded: chain A residue 961 THR Chi-restraints excluded: chain A residue 973 ILE Chi-restraints excluded: chain A residue 996 LEU Chi-restraints excluded: chain A residue 1116 THR Chi-restraints excluded: chain B residue 62 VAL Chi-restraints excluded: chain B residue 130 VAL Chi-restraints excluded: chain B residue 392 PHE Chi-restraints excluded: chain B residue 587 ILE Chi-restraints excluded: chain B residue 592 PHE Chi-restraints excluded: chain B residue 740 MET Chi-restraints excluded: chain B residue 791 THR Chi-restraints excluded: chain B residue 805 ILE Chi-restraints excluded: chain B residue 963 VAL Chi-restraints excluded: chain B residue 1077 THR Chi-restraints excluded: chain B residue 1116 THR Chi-restraints excluded: chain C residue 42 VAL Chi-restraints excluded: chain C residue 127 VAL Chi-restraints excluded: chain C residue 362 VAL Chi-restraints excluded: chain C residue 389 ASP Chi-restraints excluded: chain C residue 390 LEU Chi-restraints excluded: chain C residue 395 VAL Chi-restraints excluded: chain C residue 428 ASP Chi-restraints excluded: chain C residue 430 THR Chi-restraints excluded: chain C residue 595 VAL Chi-restraints excluded: chain C residue 615 VAL Chi-restraints excluded: chain C residue 697 MET Chi-restraints excluded: chain C residue 731 MET Chi-restraints excluded: chain C residue 934 ILE Chi-restraints excluded: chain C residue 959 LEU Chi-restraints excluded: chain C residue 961 THR Chi-restraints excluded: chain C residue 1077 THR Chi-restraints excluded: chain C residue 1145 LEU Chi-restraints excluded: chain F residue 72 THR Chi-restraints excluded: chain G residue 5 VAL Chi-restraints excluded: chain G residue 54 ILE Chi-restraints excluded: chain G residue 71 THR Chi-restraints excluded: chain G residue 86 LEU Chi-restraints excluded: chain G residue 98 ARG Chi-restraints excluded: chain G residue 117 VAL Chi-restraints excluded: chain H residue 19 VAL Chi-restraints excluded: chain I residue 51 ILE Chi-restraints excluded: chain I residue 57 ILE Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 333 random chunks: chunk 196 optimal weight: 0.0980 chunk 316 optimal weight: 1.9990 chunk 193 optimal weight: 20.0000 chunk 150 optimal weight: 0.7980 chunk 219 optimal weight: 0.9990 chunk 331 optimal weight: 5.9990 chunk 305 optimal weight: 20.0000 chunk 264 optimal weight: 2.9990 chunk 27 optimal weight: 4.9990 chunk 204 optimal weight: 8.9990 chunk 161 optimal weight: 0.6980 overall best weight: 0.9184 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 658 ASN B 218 GLN ** B 334 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 422 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B1106 GLN C 121 ASN C 641 ASN C 992 GLN C1036 GLN Total number of N/Q/H flips: 7 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8566 moved from start: 0.2064 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.046 27519 Z= 0.180 Angle : 0.548 9.983 37407 Z= 0.278 Chirality : 0.044 0.369 4362 Planarity : 0.004 0.059 4758 Dihedral : 5.149 54.522 4504 Min Nonbonded Distance : 2.176 Molprobity Statistics. All-atom Clashscore : 8.49 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.54 % Favored : 96.46 % Rotamer: Outliers : 1.70 % Allowed : 15.81 % Favored : 82.49 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.14 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.16 (0.15), residues: 3303 helix: 2.49 (0.21), residues: 655 sheet: 0.23 (0.17), residues: 857 loop : -0.89 (0.14), residues: 1791 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.001 TRP I 47 HIS 0.005 0.001 HIS B 66 PHE 0.018 0.001 PHE B 79 TYR 0.019 0.001 TYR B1067 ARG 0.005 0.000 ARG C 983 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6606 Ramachandran restraints generated. 3303 Oldfield, 0 Emsley, 3303 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6606 Ramachandran restraints generated. 3303 Oldfield, 0 Emsley, 3303 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 239 residues out of total 2943 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 50 poor density : 189 time to evaluate : 3.524 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 869 MET cc_start: 0.9090 (OUTLIER) cc_final: 0.8572 (mtm) REVERT: A 957 GLN cc_start: 0.8812 (pp30) cc_final: 0.8503 (pp30) REVERT: A 983 ARG cc_start: 0.8942 (tmm-80) cc_final: 0.8709 (tmm-80) REVERT: A 1002 GLN cc_start: 0.8336 (tm-30) cc_final: 0.7803 (tm-30) REVERT: B 740 MET cc_start: 0.8971 (OUTLIER) cc_final: 0.8291 (tmm) REVERT: B 869 MET cc_start: 0.9045 (mtt) cc_final: 0.8803 (mtt) REVERT: B 979 ASP cc_start: 0.8489 (t0) cc_final: 0.8185 (t0) REVERT: B 1002 GLN cc_start: 0.8197 (tm-30) cc_final: 0.7911 (tm-30) REVERT: C 153 MET cc_start: 0.7379 (ppp) cc_final: 0.6876 (ppp) REVERT: C 378 LYS cc_start: 0.8345 (tptp) cc_final: 0.8005 (tptp) REVERT: C 615 VAL cc_start: 0.9570 (OUTLIER) cc_final: 0.9337 (m) REVERT: C 740 MET cc_start: 0.8751 (tpp) cc_final: 0.8495 (tpp) REVERT: F 46 LEU cc_start: 0.8935 (pt) cc_final: 0.8358 (pt) REVERT: G 3 GLN cc_start: 0.8787 (mm110) cc_final: 0.8303 (mm-40) REVERT: G 98 ARG cc_start: 0.6174 (OUTLIER) cc_final: 0.5456 (tmm-80) REVERT: H 27 GLN cc_start: 0.8104 (tm-30) cc_final: 0.7317 (tm-30) REVERT: I 19 LYS cc_start: 0.8712 (tptm) cc_final: 0.8335 (tptt) REVERT: I 73 ASP cc_start: 0.8218 (t0) cc_final: 0.7924 (t0) REVERT: I 82 GLU cc_start: 0.8687 (mm-30) cc_final: 0.8479 (mm-30) outliers start: 50 outliers final: 41 residues processed: 227 average time/residue: 0.3542 time to fit residues: 132.2607 Evaluate side-chains 223 residues out of total 2943 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 45 poor density : 178 time to evaluate : 3.455 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 29 THR Chi-restraints excluded: chain A residue 36 VAL Chi-restraints excluded: chain A residue 62 VAL Chi-restraints excluded: chain A residue 159 VAL Chi-restraints excluded: chain A residue 331 ASN Chi-restraints excluded: chain A residue 540 ASN Chi-restraints excluded: chain A residue 606 ASN Chi-restraints excluded: chain A residue 740 MET Chi-restraints excluded: chain A residue 785 VAL Chi-restraints excluded: chain A residue 869 MET Chi-restraints excluded: chain A residue 961 THR Chi-restraints excluded: chain A residue 977 LEU Chi-restraints excluded: chain A residue 996 LEU Chi-restraints excluded: chain B residue 62 VAL Chi-restraints excluded: chain B residue 130 VAL Chi-restraints excluded: chain B residue 392 PHE Chi-restraints excluded: chain B residue 587 ILE Chi-restraints excluded: chain B residue 592 PHE Chi-restraints excluded: chain B residue 740 MET Chi-restraints excluded: chain B residue 791 THR Chi-restraints excluded: chain B residue 805 ILE Chi-restraints excluded: chain B residue 1077 THR Chi-restraints excluded: chain B residue 1116 THR Chi-restraints excluded: chain C residue 127 VAL Chi-restraints excluded: chain C residue 362 VAL Chi-restraints excluded: chain C residue 390 LEU Chi-restraints excluded: chain C residue 428 ASP Chi-restraints excluded: chain C residue 430 THR Chi-restraints excluded: chain C residue 595 VAL Chi-restraints excluded: chain C residue 615 VAL Chi-restraints excluded: chain C residue 731 MET Chi-restraints excluded: chain C residue 934 ILE Chi-restraints excluded: chain C residue 959 LEU Chi-restraints excluded: chain C residue 1077 THR Chi-restraints excluded: chain C residue 1145 LEU Chi-restraints excluded: chain F residue 104 LEU Chi-restraints excluded: chain G residue 5 VAL Chi-restraints excluded: chain G residue 54 ILE Chi-restraints excluded: chain G residue 71 THR Chi-restraints excluded: chain G residue 86 LEU Chi-restraints excluded: chain G residue 98 ARG Chi-restraints excluded: chain G residue 117 VAL Chi-restraints excluded: chain H residue 19 VAL Chi-restraints excluded: chain I residue 51 ILE Chi-restraints excluded: chain I residue 57 ILE Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 333 random chunks: chunk 209 optimal weight: 9.9990 chunk 281 optimal weight: 0.4980 chunk 80 optimal weight: 0.4980 chunk 243 optimal weight: 0.9990 chunk 39 optimal weight: 0.6980 chunk 73 optimal weight: 0.6980 chunk 264 optimal weight: 0.0970 chunk 110 optimal weight: 3.9990 chunk 271 optimal weight: 5.9990 chunk 33 optimal weight: 3.9990 chunk 48 optimal weight: 1.9990 overall best weight: 0.4978 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 334 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 422 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 474 GLN C 641 ASN ** I 62 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3511 r_free = 0.3511 target = 0.077252 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 58)----------------| | r_work = 0.2883 r_free = 0.2883 target = 0.050777 restraints weight = 92587.435| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 42)----------------| | r_work = 0.2936 r_free = 0.2936 target = 0.052800 restraints weight = 44356.662| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 39)----------------| | r_work = 0.2971 r_free = 0.2971 target = 0.054133 restraints weight = 28747.975| |-----------------------------------------------------------------------------| r_work (final): 0.2948 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8456 moved from start: 0.2109 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.050 27519 Z= 0.160 Angle : 0.548 12.136 37407 Z= 0.277 Chirality : 0.044 0.362 4362 Planarity : 0.004 0.058 4758 Dihedral : 4.925 54.775 4504 Min Nonbonded Distance : 2.180 Molprobity Statistics. All-atom Clashscore : 8.00 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.42 % Favored : 96.58 % Rotamer: Outliers : 1.50 % Allowed : 16.08 % Favored : 82.43 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.14 % 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: 0.27 (0.15), residues: 3303 helix: 2.59 (0.21), residues: 656 sheet: 0.34 (0.17), residues: 853 loop : -0.84 (0.14), residues: 1794 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.001 TRP G 36 HIS 0.005 0.001 HIS B 66 PHE 0.018 0.001 PHE B 79 TYR 0.020 0.001 TYR G 32 ARG 0.005 0.000 ARG C 983 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 5487.50 seconds wall clock time: 101 minutes 7.56 seconds (6067.56 seconds total)