Starting phenix.real_space_refine on Fri Feb 6 07:34:38 2026 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/7y7j_33667/02_2026/7y7j_33667.cif Found real_map, /net/cci-nas-00/data/ceres_data/7y7j_33667/02_2026/7y7j_33667.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.8 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/cci-nas-00/data/ceres_data/7y7j_33667/02_2026/7y7j_33667.map" default_real_map = "/net/cci-nas-00/data/ceres_data/7y7j_33667/02_2026/7y7j_33667.map" model { file = "/net/cci-nas-00/data/ceres_data/7y7j_33667/02_2026/7y7j_33667.cif" } default_model = "/net/cci-nas-00/data/ceres_data/7y7j_33667/02_2026/7y7j_33667.cif" } resolution = 3.8 write_initial_geo_file = False refinement { macro_cycles = 10 } 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= 0.036 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 96 5.16 5 C 14973 2.51 5 N 3930 2.21 5 O 4743 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 51 residue(s): 0.01s Monomer Library directory: "/net/cci-filer3/home/dcliebschner/04_cryoem/Phenix-2.0-5952/lib/python3.9/site-packages/chem_data/mon_lib" Total number of atoms: 23742 Number of models: 1 Model: "" Number of chains: 23 Chain: "A" Number of atoms: 7245 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1002, 7245 Classifications: {'peptide': 1002} Incomplete info: {'truncation_to_alanine': 145} Link IDs: {'PTRANS': 48, 'TRANS': 953} Chain breaks: 10 Unresolved chain link angles: 1 Unresolved non-hydrogen bonds: 609 Unresolved non-hydrogen angles: 774 Unresolved non-hydrogen dihedrals: 518 Unresolved non-hydrogen chiralities: 39 Planarities with less than four sites: {'TRP:plan': 1, 'PHE:plan': 15, 'ASN:plan1': 11, 'GLN:plan1': 11, 'GLU:plan': 7, 'TYR:plan': 10, 'ARG:plan': 13, 'ASP:plan': 12, 'HIS:plan': 3} Unresolved non-hydrogen planarities: 390 Chain: "B" Number of atoms: 7086 Number of conformers: 1 Conformer: "" Number of residues, atoms: 973, 7086 Classifications: {'peptide': 973} Incomplete info: {'truncation_to_alanine': 141} Link IDs: {'PTRANS': 48, 'TRANS': 924} Chain breaks: 13 Unresolved non-hydrogen bonds: 549 Unresolved non-hydrogen angles: 699 Unresolved non-hydrogen dihedrals: 455 Unresolved non-hydrogen chiralities: 42 Planarities with less than four sites: {'ASN:plan1': 8, 'GLU:plan': 17, 'ARG:plan': 6, 'GLN:plan1': 13, 'PHE:plan': 7, 'TYR:plan': 9, 'ASP:plan': 10, 'HIS:plan': 4, 'TRP:plan': 1} Unresolved non-hydrogen planarities: 338 Chain: "C" Number of atoms: 6908 Number of conformers: 1 Conformer: "" Number of residues, atoms: 973, 6908 Classifications: {'peptide': 973} Incomplete info: {'truncation_to_alanine': 172} Link IDs: {'PTRANS': 47, 'TRANS': 925} Chain breaks: 13 Unresolved non-hydrogen bonds: 747 Unresolved non-hydrogen angles: 952 Unresolved non-hydrogen dihedrals: 649 Unresolved non-hydrogen chiralities: 41 Planarities with less than four sites: {'PHE:plan': 19, 'ASN:plan1': 8, 'ARG:plan': 18, 'TRP:plan': 4, 'GLN:plan1': 10, 'TYR:plan': 11, 'ASP:plan': 18, 'GLU:plan': 11, 'HIS:plan': 4} Unresolved non-hydrogen planarities: 499 Chain: "E" Number of atoms: 960 Number of conformers: 1 Conformer: "" Number of residues, atoms: 132, 960 Classifications: {'peptide': 132} Incomplete info: {'truncation_to_alanine': 13} Link IDs: {'PTRANS': 6, 'TRANS': 125} Unresolved non-hydrogen bonds: 74 Unresolved non-hydrogen angles: 100 Unresolved non-hydrogen dihedrals: 73 Unresolved non-hydrogen chiralities: 3 Planarities with less than four sites: {'TRP:plan': 3, 'ARG:plan': 2, 'GLU:plan': 1, 'PHE:plan': 2, 'ASN:plan1': 1} Unresolved non-hydrogen planarities: 56 Chain: "D" Number of atoms: 759 Number of conformers: 1 Conformer: "" Number of residues, atoms: 111, 759 Classifications: {'peptide': 111} Incomplete info: {'truncation_to_alanine': 19} Link IDs: {'PTRANS': 7, 'TRANS': 103} Unresolved non-hydrogen bonds: 68 Unresolved non-hydrogen angles: 90 Unresolved non-hydrogen dihedrals: 53 Unresolved non-hydrogen chiralities: 9 Planarities with less than four sites: {'ASN:plan1': 1, 'HIS:plan': 1, 'GLN:plan1': 2, 'TYR:plan': 1, 'ARG:plan': 1, 'ASP:plan': 1, 'PHE:plan': 1, 'GLU:plan': 1} Unresolved non-hydrogen planarities: 41 Chain: "F" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "G" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "H" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "I" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "J" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "K" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "L" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "N" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "O" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "P" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "Q" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "R" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "S" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "T" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "U" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "A" Number of atoms: 112 Number of conformers: 1 Conformer: "" Number of residues, atoms: 8, 112 Unusual residues: {'NAG': 8} Classifications: {'undetermined': 8} Link IDs: {None: 7} Unresolved non-hydrogen bonds: 8 Unresolved non-hydrogen angles: 16 Unresolved non-hydrogen dihedrals: 24 Unresolved non-hydrogen chiralities: 8 Chain: "B" Number of atoms: 126 Number of conformers: 1 Conformer: "" Number of residues, atoms: 9, 126 Unusual residues: {'NAG': 9} Classifications: {'undetermined': 9} Link IDs: {None: 8} Unresolved non-hydrogen bonds: 9 Unresolved non-hydrogen angles: 18 Unresolved non-hydrogen dihedrals: 27 Unresolved non-hydrogen chiralities: 9 Chain: "C" Number of atoms: 126 Number of conformers: 1 Conformer: "" Number of residues, atoms: 9, 126 Unusual residues: {'NAG': 9} Classifications: {'undetermined': 9} Link IDs: {None: 8} Unresolved non-hydrogen bonds: 9 Unresolved non-hydrogen angles: 18 Unresolved non-hydrogen dihedrals: 27 Unresolved non-hydrogen chiralities: 9 Time building chain proxies: 4.58, per 1000 atoms: 0.19 Number of scatterers: 23742 At special positions: 0 Unit cell: (135.3, 135.3, 236.16, 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 96 16.00 O 4743 8.00 N 3930 7.00 C 14973 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=37, symmetry=0 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 336 " - pdb=" SG CYS A 361 " distance=2.03 Simple disulfide: pdb=" SG CYS A 379 " - pdb=" SG CYS A 432 " distance=2.03 Simple disulfide: pdb=" SG CYS A 391 " - pdb=" SG CYS A 525 " distance=2.03 Simple disulfide: pdb=" SG CYS A 480 " - pdb=" SG CYS A 488 " distance=2.02 Simple disulfide: pdb=" SG CYS A 538 " - pdb=" SG CYS A 590 " distance=2.04 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=2.04 Simple disulfide: pdb=" SG CYS A 743 " - pdb=" SG CYS A 749 " distance=2.02 Simple disulfide: pdb=" SG CYS A1032 " - pdb=" SG CYS A1043 " distance=2.02 Simple disulfide: pdb=" SG CYS A1082 " - pdb=" SG CYS A1126 " distance=2.03 Simple disulfide: pdb=" SG CYS B 131 " - pdb=" SG CYS B 166 " distance=2.04 Simple disulfide: pdb=" SG CYS B 291 " - pdb=" SG CYS B 301 " distance=2.03 Simple disulfide: pdb=" SG CYS B 336 " - pdb=" SG CYS B 361 " distance=2.03 Simple disulfide: pdb=" SG CYS B 379 " - pdb=" SG CYS B 432 " distance=2.04 Simple disulfide: pdb=" SG CYS B 391 " - pdb=" SG CYS B 525 " 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=2.02 Simple disulfide: pdb=" SG CYS B 743 " - pdb=" SG CYS B 749 " distance=2.03 Simple disulfide: pdb=" SG CYS B1032 " - pdb=" SG CYS B1043 " distance=2.02 Simple disulfide: pdb=" SG CYS B1082 " - pdb=" SG CYS B1126 " 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=2.01 Simple disulfide: pdb=" SG CYS C 379 " - pdb=" SG CYS C 432 " distance=2.04 Simple disulfide: pdb=" SG CYS C 391 " - pdb=" SG CYS C 525 " 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 743 " - pdb=" SG CYS C 749 " distance=2.02 Simple disulfide: pdb=" SG CYS C1032 " - pdb=" SG CYS C1043 " distance=2.01 Simple disulfide: pdb=" SG CYS C1082 " - pdb=" SG CYS C1126 " distance=2.03 Simple disulfide: pdb=" SG CYS E 22 " - pdb=" SG CYS E 97 " distance=2.03 Simple disulfide: pdb=" SG CYS D 22 " - pdb=" SG CYS D 90 " distance=2.03 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.00 Amino acid : True - 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 F 1 " - " NAG F 2 " " NAG G 1 " - " NAG G 2 " " NAG H 1 " - " NAG H 2 " " NAG I 1 " - " NAG I 2 " " NAG J 1 " - " NAG J 2 " " NAG K 1 " - " NAG K 2 " " NAG L 1 " - " NAG L 2 " " NAG 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 603 " " NAG A1302 " - " ASN A 616 " " NAG A1303 " - " ASN A 657 " " NAG A1304 " - " ASN A 709 " " NAG A1305 " - " ASN A 122 " " NAG A1306 " - " ASN A 165 " " NAG A1307 " - " ASN A 234 " " NAG A1308 " - " ASN A 282 " " NAG B1301 " - " ASN B 331 " " NAG B1302 " - " ASN B 603 " " NAG B1303 " - " ASN B 616 " " NAG B1304 " - " ASN B 657 " " NAG B1305 " - " ASN B1098 " " NAG B1306 " - " ASN B 343 " " NAG B1307 " - " ASN B 282 " " NAG B1308 " - " ASN B 234 " " NAG B1309 " - " ASN B 122 " " NAG C1301 " - " ASN C 657 " " NAG C1302 " - " ASN C 616 " " NAG C1303 " - " ASN C 603 " " NAG C1304 " - " ASN C 122 " " NAG C1305 " - " ASN C 165 " " NAG C1306 " - " ASN C 234 " " NAG C1307 " - " ASN C 282 " " NAG C1308 " - " ASN C 331 " " NAG C1309 " - " ASN C 343 " " NAG F 1 " - " ASN A 717 " " NAG G 1 " - " ASN A 801 " " NAG H 1 " - " ASN A1074 " " NAG I 1 " - " ASN A1098 " " NAG J 1 " - " ASN A1134 " " NAG K 1 " - " ASN B 709 " " NAG L 1 " - " ASN B 717 " " NAG N 1 " - " ASN B1134 " " NAG O 1 " - " ASN B1074 " " NAG P 1 " - " ASN C1134 " " NAG Q 1 " - " ASN C1098 " " NAG R 1 " - " ASN C1074 " " NAG S 1 " - " ASN C 801 " " NAG T 1 " - " ASN C 717 " " NAG U 1 " - " ASN C 709 " Time building additional restraints: 2.11 Conformation dependent library (CDL) restraints added in 982.3 milliseconds 6218 Ramachandran restraints generated. 3109 Oldfield, 0 Emsley, 3109 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 5972 Finding SS restraints... Secondary structure from input PDB file: 69 helices and 46 sheets defined 24.6% alpha, 26.6% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 1.07 Creating SS restraints... Processing helix chain 'A' and resid 296 through 304 removed outlier: 3.599A pdb=" N THR A 302 " --> pdb=" O GLU A 298 " (cutoff:3.500A) Processing helix chain 'A' and resid 337 through 341 Processing helix chain 'A' and resid 349 through 353 removed outlier: 3.713A pdb=" N TRP A 353 " --> pdb=" O VAL A 350 " (cutoff:3.500A) Processing helix chain 'A' and resid 364 through 370 removed outlier: 4.464A pdb=" N LEU A 368 " --> pdb=" O ASP A 364 " (cutoff:3.500A) Processing helix chain 'A' and resid 404 through 408 removed outlier: 4.421A pdb=" N ARG A 408 " --> pdb=" O GLY A 404 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 404 through 408' Processing helix chain 'A' and resid 416 through 422 Processing helix chain 'A' and resid 438 through 443 Processing helix chain 'A' and resid 502 through 505 Processing helix chain 'A' and resid 737 through 743 Processing helix chain 'A' and resid 746 through 754 Processing helix chain 'A' and resid 755 through 757 No H-bonds generated for 'chain 'A' and resid 755 through 757' Processing helix chain 'A' and resid 758 through 783 removed outlier: 3.707A pdb=" N ASP A 775 " --> pdb=" O ALA A 771 " (cutoff:3.500A) Processing helix chain 'A' and resid 816 through 826 removed outlier: 3.771A pdb=" N VAL A 826 " --> pdb=" O LEU A 822 " (cutoff:3.500A) Processing helix chain 'A' and resid 866 through 881 Processing helix chain 'A' and resid 884 through 890 removed outlier: 3.556A pdb=" N THR A 887 " --> pdb=" O SER A 884 " (cutoff:3.500A) Processing helix chain 'A' and resid 897 through 910 Processing helix chain 'A' and resid 913 through 919 removed outlier: 3.760A pdb=" N TYR A 917 " --> pdb=" O GLN A 913 " (cutoff:3.500A) Processing helix chain 'A' and resid 919 through 941 Processing helix chain 'A' and resid 945 through 965 removed outlier: 4.216A pdb=" N VAL A 951 " --> pdb=" O LYS A 947 " (cutoff:3.500A) removed outlier: 4.058A pdb=" N VAL A 952 " --> pdb=" O LEU A 948 " (cutoff:3.500A) Processing helix chain 'A' and resid 966 through 968 No H-bonds generated for 'chain 'A' and resid 966 through 968' Processing helix chain 'A' and resid 976 through 984 removed outlier: 3.586A pdb=" N ILE A 980 " --> pdb=" O VAL A 976 " (cutoff:3.500A) Processing helix chain 'A' and resid 985 through 1033 Processing helix chain 'A' and resid 1116 through 1118 No H-bonds generated for 'chain 'A' and resid 1116 through 1118' Processing helix chain 'A' and resid 1140 through 1145 Processing helix chain 'B' and resid 296 through 304 removed outlier: 3.536A pdb=" N CYS B 301 " --> pdb=" O SER B 297 " (cutoff:3.500A) removed outlier: 4.178A pdb=" N THR B 302 " --> pdb=" O GLU B 298 " (cutoff:3.500A) Processing helix chain 'B' and resid 338 through 343 Processing helix chain 'B' and resid 365 through 370 Processing helix chain 'B' and resid 383 through 390 removed outlier: 4.840A pdb=" N ASN B 388 " --> pdb=" O THR B 385 " (cutoff:3.500A) Processing helix chain 'B' and resid 404 through 410 removed outlier: 4.042A pdb=" N ARG B 408 " --> pdb=" O ASP B 405 " (cutoff:3.500A) Processing helix chain 'B' and resid 416 through 422 Processing helix chain 'B' and resid 737 through 743 Processing helix chain 'B' and resid 746 through 755 removed outlier: 4.024A pdb=" N GLN B 755 " --> pdb=" O ASN B 751 " (cutoff:3.500A) Processing helix chain 'B' and resid 758 through 782 removed outlier: 3.859A pdb=" N THR B 778 " --> pdb=" O GLN B 774 " (cutoff:3.500A) Processing helix chain 'B' and resid 816 through 823 Processing helix chain 'B' and resid 866 through 885 removed outlier: 4.104A pdb=" N GLN B 872 " --> pdb=" O GLU B 868 " (cutoff:3.500A) removed outlier: 3.747A pdb=" N ALA B 879 " --> pdb=" O SER B 875 " (cutoff:3.500A) removed outlier: 3.680A pdb=" N ILE B 882 " --> pdb=" O LEU B 878 " (cutoff:3.500A) removed outlier: 3.937A pdb=" N THR B 883 " --> pdb=" O ALA B 879 " (cutoff:3.500A) Processing helix chain 'B' and resid 886 through 890 removed outlier: 3.515A pdb=" N GLY B 889 " --> pdb=" O TRP B 886 " (cutoff:3.500A) Processing helix chain 'B' and resid 897 through 910 Processing helix chain 'B' and resid 913 through 919 removed outlier: 3.887A pdb=" N TYR B 917 " --> pdb=" O GLN B 913 " (cutoff:3.500A) Processing helix chain 'B' and resid 919 through 941 Processing helix chain 'B' and resid 945 through 965 removed outlier: 3.822A pdb=" N VAL B 951 " --> pdb=" O LYS B 947 " (cutoff:3.500A) Processing helix chain 'B' and resid 966 through 968 No H-bonds generated for 'chain 'B' and resid 966 through 968' Processing helix chain 'B' and resid 976 through 984 Processing helix chain 'B' and resid 985 through 1033 Processing helix chain 'B' and resid 1116 through 1118 No H-bonds generated for 'chain 'B' and resid 1116 through 1118' Processing helix chain 'B' and resid 1140 through 1145 removed outlier: 3.537A pdb=" N GLU B1144 " --> pdb=" O PRO B1140 " (cutoff:3.500A) Processing helix chain 'C' and resid 294 through 304 Processing helix chain 'C' and resid 338 through 343 removed outlier: 3.555A pdb=" N PHE C 342 " --> pdb=" O PHE C 338 " (cutoff:3.500A) Processing helix chain 'C' and resid 349 through 353 Processing helix chain 'C' and resid 365 through 371 Processing helix chain 'C' and resid 383 through 390 removed outlier: 5.305A pdb=" N ASN C 388 " --> pdb=" O THR C 385 " (cutoff:3.500A) Processing helix chain 'C' and resid 405 through 410 removed outlier: 3.745A 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 737 through 743 Processing helix chain 'C' and resid 746 through 754 Processing helix chain 'C' and resid 755 through 757 No H-bonds generated for 'chain 'C' and resid 755 through 757' Processing helix chain 'C' and resid 758 through 783 removed outlier: 3.776A pdb=" N ASP C 775 " --> pdb=" O ALA C 771 " (cutoff:3.500A) Processing helix chain 'C' and resid 816 through 825 Processing helix chain 'C' and resid 866 through 884 removed outlier: 3.878A pdb=" N LEU C 878 " --> pdb=" O THR C 874 " (cutoff:3.500A) Processing helix chain 'C' and resid 885 through 888 Processing helix chain 'C' and resid 897 through 910 Processing helix chain 'C' and resid 912 through 919 removed outlier: 4.139A 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 965 Processing helix chain 'C' and resid 966 through 968 No H-bonds generated for 'chain 'C' and resid 966 through 968' Processing helix chain 'C' and resid 976 through 983 Processing helix chain 'C' and resid 985 through 1033 removed outlier: 4.245A pdb=" N VAL C 991 " --> pdb=" O PRO C 987 " (cutoff:3.500A) removed outlier: 4.028A pdb=" N GLN C 992 " --> pdb=" O GLU C 988 " (cutoff:3.500A) Processing helix chain 'C' and resid 1141 through 1146 removed outlier: 3.679A pdb=" N ASP C1146 " --> pdb=" O PRO C1143 " (cutoff:3.500A) Processing helix chain 'E' and resid 88 through 92 Processing helix chain 'D' and resid 81 through 85 Processing sheet with id=AA1, first strand: chain 'A' and resid 28 through 31 removed outlier: 3.808A pdb=" N SER A 60 " --> pdb=" O SER A 31 " (cutoff:3.500A) removed outlier: 8.306A pdb=" N ASN A 61 " --> pdb=" O TYR A 269 " (cutoff:3.500A) removed outlier: 5.880A pdb=" N TYR A 269 " --> pdb=" O ASN A 61 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'A' and resid 42 through 43 Processing sheet with id=AA3, first strand: chain 'A' and resid 48 through 51 removed outlier: 3.739A pdb=" N ASP A 287 " --> pdb=" O LYS A 278 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'A' and resid 54 through 55 Processing sheet with id=AA5, first strand: chain 'A' and resid 84 through 85 removed outlier: 7.228A pdb=" N ARG A 237 " --> pdb=" O PHE A 106 " (cutoff:3.500A) removed outlier: 4.992A pdb=" N PHE A 106 " --> pdb=" O ARG A 237 " (cutoff:3.500A) removed outlier: 7.088A pdb=" N GLN A 239 " --> pdb=" O TRP A 104 " (cutoff:3.500A) removed outlier: 5.185A pdb=" N TRP A 104 " --> pdb=" O GLN A 239 " (cutoff:3.500A) removed outlier: 6.621A pdb=" N LEU A 241 " --> pdb=" O ARG A 102 " (cutoff:3.500A) removed outlier: 6.580A pdb=" N ARG A 102 " --> pdb=" O ASN A 121 " (cutoff:3.500A) removed outlier: 3.962A pdb=" N ASN A 121 " --> pdb=" O ARG A 102 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'A' and resid 311 through 319 removed outlier: 7.253A pdb=" N VAL A 595 " --> pdb=" O THR A 315 " (cutoff:3.500A) removed outlier: 4.626A pdb=" N ASN A 317 " --> pdb=" O GLY A 593 " (cutoff:3.500A) removed outlier: 6.703A pdb=" N GLY A 593 " --> pdb=" O ASN A 317 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'A' and resid 326 through 327 removed outlier: 5.698A pdb=" N ASP A 574 " --> pdb=" O ILE A 587 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N ALA A 575 " --> pdb=" O GLY A 566 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'A' and resid 354 through 358 Processing sheet with id=AA9, first strand: chain 'A' and resid 361 through 362 removed outlier: 6.147A pdb=" N CYS A 361 " --> pdb=" O CYS A 525 " (cutoff:3.500A) No H-bonds generated for sheet with id=AA9 Processing sheet with id=AB1, first strand: chain 'A' and resid 654 through 655 removed outlier: 6.260A pdb=" N GLU A 654 " --> pdb=" O ALA A 694 " (cutoff:3.500A) removed outlier: 8.613A pdb=" N THR A 696 " --> pdb=" O GLU A 654 " (cutoff:3.500A) removed outlier: 5.931A pdb=" N ALA A 672 " --> pdb=" O PRO A 665 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain 'A' and resid 711 through 728 removed outlier: 6.466A pdb=" N SER A 711 " --> pdb=" O THR A1076 " (cutoff:3.500A) removed outlier: 6.749A pdb=" N THR A1076 " --> pdb=" O SER A 711 " (cutoff:3.500A) removed outlier: 6.800A pdb=" N ALA A 713 " --> pdb=" O ASN A1074 " (cutoff:3.500A) removed outlier: 6.861A pdb=" N ASN A1074 " --> pdb=" O ALA A 713 " (cutoff:3.500A) removed outlier: 5.949A pdb=" N GLU A1072 " --> pdb=" O PRO A 715 " (cutoff:3.500A) removed outlier: 5.894A pdb=" N TYR A1067 " --> pdb=" O HIS A1048 " (cutoff:3.500A) removed outlier: 5.625A pdb=" N HIS A1048 " --> pdb=" O TYR A1067 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'A' and resid 733 through 736 removed outlier: 4.333A pdb=" N LYS A 733 " --> pdb=" O LEU A 861 " (cutoff:3.500A) Processing sheet with id=AB4, first strand: chain 'A' and resid 1120 through 1125 removed outlier: 4.670A pdb=" N ALA A1087 " --> pdb=" O SER A1123 " (cutoff:3.500A) Processing sheet with id=AB5, first strand: chain 'A' and resid 1094 through 1098 removed outlier: 4.191A pdb=" N HIS A1101 " --> pdb=" O ASN A1098 " (cutoff:3.500A) Processing sheet with id=AB6, first strand: chain 'B' and resid 28 through 31 removed outlier: 8.191A pdb=" N ASN B 61 " --> pdb=" O TYR B 269 " (cutoff:3.500A) removed outlier: 6.291A pdb=" N TYR B 269 " --> pdb=" O ASN B 61 " (cutoff:3.500A) removed outlier: 6.306A pdb=" N PHE B 201 " --> pdb=" O ASP B 228 " (cutoff:3.500A) removed outlier: 4.506A pdb=" N ASP B 228 " --> pdb=" O PHE B 201 " (cutoff:3.500A) removed outlier: 7.044A pdb=" N ILE B 203 " --> pdb=" O LEU B 226 " (cutoff:3.500A) Processing sheet with id=AB7, first strand: chain 'B' and resid 47 through 55 removed outlier: 3.858A pdb=" N ASP B 287 " --> pdb=" O LYS B 278 " (cutoff:3.500A) Processing sheet with id=AB8, first strand: chain 'B' and resid 104 through 106 removed outlier: 3.702A pdb=" N LEU B 118 " --> pdb=" O LYS B 129 " (cutoff:3.500A) removed outlier: 4.285A pdb=" N LYS B 129 " --> pdb=" O LEU B 118 " (cutoff:3.500A) Processing sheet with id=AB9, first strand: chain 'B' and resid 311 through 319 removed outlier: 7.135A pdb=" N VAL B 595 " --> pdb=" O THR B 315 " (cutoff:3.500A) removed outlier: 4.544A pdb=" N ASN B 317 " --> pdb=" O GLY B 593 " (cutoff:3.500A) removed outlier: 6.653A pdb=" N GLY B 593 " --> pdb=" O ASN B 317 " (cutoff:3.500A) removed outlier: 4.686A pdb=" N GLY B 594 " --> pdb=" O GLN B 613 " (cutoff:3.500A) Processing sheet with id=AC1, first strand: chain 'B' and resid 323 through 326 removed outlier: 6.153A pdb=" N GLU B 324 " --> pdb=" O ASN B 540 " (cutoff:3.500A) removed outlier: 8.000A pdb=" N ASN B 542 " --> pdb=" O GLU B 324 " (cutoff:3.500A) removed outlier: 7.235A pdb=" N ILE B 326 " --> pdb=" O ASN B 542 " (cutoff:3.500A) removed outlier: 5.605A pdb=" N ASP B 574 " --> pdb=" O ILE B 587 " (cutoff:3.500A) removed outlier: 3.598A pdb=" N ALA B 575 " --> pdb=" O GLY B 566 " (cutoff:3.500A) Processing sheet with id=AC2, first strand: chain 'B' and resid 354 through 358 removed outlier: 3.526A pdb=" N ASN B 394 " --> pdb=" O GLU B 516 " (cutoff:3.500A) Processing sheet with id=AC3, first strand: chain 'B' and resid 361 through 362 removed outlier: 6.506A pdb=" N CYS B 361 " --> pdb=" O CYS B 525 " (cutoff:3.500A) No H-bonds generated for sheet with id=AC3 Processing sheet with id=AC4, first strand: chain 'B' and resid 451 through 453 removed outlier: 4.168A pdb=" N TYR B 451 " --> pdb=" O TYR B 495 " (cutoff:3.500A) Processing sheet with id=AC5, first strand: chain 'B' and resid 654 through 655 removed outlier: 6.371A pdb=" N GLU B 654 " --> pdb=" O ALA B 694 " (cutoff:3.500A) removed outlier: 8.973A pdb=" N THR B 696 " --> pdb=" O GLU B 654 " (cutoff:3.500A) Processing sheet with id=AC6, first strand: chain 'B' and resid 711 through 728 removed outlier: 7.101A pdb=" N GLN B1071 " --> pdb=" O THR B 716 " (cutoff:3.500A) removed outlier: 6.259A pdb=" N PHE B 718 " --> pdb=" O PRO B1069 " (cutoff:3.500A) removed outlier: 6.718A pdb=" N ILE B 720 " --> pdb=" O TYR B1067 " (cutoff:3.500A) removed outlier: 6.829A pdb=" N TYR B1067 " --> pdb=" O ILE B 720 " (cutoff:3.500A) removed outlier: 6.742A pdb=" N VAL B 722 " --> pdb=" O VAL B1065 " (cutoff:3.500A) removed outlier: 6.728A pdb=" N VAL B1065 " --> pdb=" O VAL B 722 " (cutoff:3.500A) removed outlier: 6.927A pdb=" N THR B 724 " --> pdb=" O LEU B1063 " (cutoff:3.500A) removed outlier: 6.945A pdb=" N LEU B1063 " --> pdb=" O THR B 724 " (cutoff:3.500A) removed outlier: 6.739A pdb=" N ILE B 726 " --> pdb=" O VAL B1061 " (cutoff:3.500A) removed outlier: 6.815A pdb=" N VAL B1061 " --> pdb=" O ILE B 726 " (cutoff:3.500A) removed outlier: 6.098A pdb=" N GLY B1059 " --> pdb=" O PRO B 728 " (cutoff:3.500A) removed outlier: 5.843A pdb=" N TYR B1067 " --> pdb=" O HIS B1048 " (cutoff:3.500A) removed outlier: 5.626A pdb=" N HIS B1048 " --> pdb=" O TYR B1067 " (cutoff:3.500A) Processing sheet with id=AC7, first strand: chain 'B' and resid 711 through 728 removed outlier: 7.101A pdb=" N GLN B1071 " --> pdb=" O THR B 716 " (cutoff:3.500A) removed outlier: 6.259A pdb=" N PHE B 718 " --> pdb=" O PRO B1069 " (cutoff:3.500A) removed outlier: 6.718A pdb=" N ILE B 720 " --> pdb=" O TYR B1067 " (cutoff:3.500A) removed outlier: 6.829A pdb=" N TYR B1067 " --> pdb=" O ILE B 720 " (cutoff:3.500A) removed outlier: 6.742A pdb=" N VAL B 722 " --> pdb=" O VAL B1065 " (cutoff:3.500A) removed outlier: 6.728A pdb=" N VAL B1065 " --> pdb=" O VAL B 722 " (cutoff:3.500A) removed outlier: 6.927A pdb=" N THR B 724 " --> pdb=" O LEU B1063 " (cutoff:3.500A) removed outlier: 6.945A pdb=" N LEU B1063 " --> pdb=" O THR B 724 " (cutoff:3.500A) removed outlier: 6.739A pdb=" N ILE B 726 " --> pdb=" O VAL B1061 " (cutoff:3.500A) removed outlier: 6.815A pdb=" N VAL B1061 " --> pdb=" O ILE B 726 " (cutoff:3.500A) removed outlier: 6.098A pdb=" N GLY B1059 " --> pdb=" O PRO B 728 " (cutoff:3.500A) removed outlier: 3.644A pdb=" N THR B1076 " --> pdb=" O SER B1097 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N GLN B1113 " --> pdb=" O VAL B1104 " (cutoff:3.500A) Processing sheet with id=AC8, first strand: chain 'B' and resid 733 through 736 removed outlier: 4.583A pdb=" N LYS B 733 " --> pdb=" O LEU B 861 " (cutoff:3.500A) Processing sheet with id=AC9, first strand: chain 'B' and resid 1120 through 1125 removed outlier: 5.015A pdb=" N VAL B1122 " --> pdb=" O PHE B1089 " (cutoff:3.500A) removed outlier: 6.656A pdb=" N PHE B1089 " --> pdb=" O VAL B1122 " (cutoff:3.500A) removed outlier: 5.165A pdb=" N GLY B1124 " --> pdb=" O ALA B1087 " (cutoff:3.500A) removed outlier: 3.736A pdb=" N ILE B1081 " --> pdb=" O HIS B1088 " (cutoff:3.500A) Processing sheet with id=AD1, first strand: chain 'C' and resid 29 through 31 removed outlier: 3.615A pdb=" N SER C 60 " --> pdb=" O SER C 31 " (cutoff:3.500A) Processing sheet with id=AD2, first strand: chain 'C' and resid 48 through 55 removed outlier: 3.686A pdb=" N ASP C 53 " --> pdb=" O ARG C 273 " (cutoff:3.500A) removed outlier: 7.489A pdb=" N THR C 274 " --> pdb=" O ASP C 290 " (cutoff:3.500A) removed outlier: 5.122A pdb=" N ASP C 290 " --> pdb=" O THR C 274 " (cutoff:3.500A) removed outlier: 6.635A pdb=" N LEU C 276 " --> pdb=" O ALA C 288 " (cutoff:3.500A) removed outlier: 4.366A pdb=" N ALA C 288 " --> pdb=" O LEU C 276 " (cutoff:3.500A) removed outlier: 6.760A pdb=" N LYS C 278 " --> pdb=" O THR C 286 " (cutoff:3.500A) Processing sheet with id=AD3, first strand: chain 'C' and resid 224 through 227 removed outlier: 3.650A pdb=" N GLU C 224 " --> pdb=" O SER C 205 " (cutoff:3.500A) removed outlier: 6.752A pdb=" N ILE C 203 " --> pdb=" O LEU C 226 " (cutoff:3.500A) removed outlier: 3.561A pdb=" N TYR C 91 " --> pdb=" O GLY C 268 " (cutoff:3.500A) Processing sheet with id=AD4, first strand: chain 'C' and resid 169 through 172 removed outlier: 3.601A pdb=" N VAL C 127 " --> pdb=" O VAL C 120 " (cutoff:3.500A) Processing sheet with id=AD5, first strand: chain 'C' and resid 311 through 319 removed outlier: 7.327A pdb=" N VAL C 595 " --> pdb=" O THR C 315 " (cutoff:3.500A) removed outlier: 4.675A pdb=" N ASN C 317 " --> pdb=" O GLY C 593 " (cutoff:3.500A) removed outlier: 6.629A pdb=" N GLY C 593 " --> pdb=" O ASN C 317 " (cutoff:3.500A) removed outlier: 4.752A pdb=" N GLY C 594 " --> pdb=" O GLN C 613 " (cutoff:3.500A) Processing sheet with id=AD6, first strand: chain 'C' and resid 326 through 328 Processing sheet with id=AD7, first strand: chain 'C' and resid 354 through 358 removed outlier: 6.138A pdb=" N PHE C 515 " --> pdb=" O THR C 430 " (cutoff:3.500A) removed outlier: 6.752A pdb=" N THR C 430 " --> pdb=" O PHE C 515 " (cutoff:3.500A) removed outlier: 4.806A pdb=" N GLY C 431 " --> pdb=" O TYR C 380 " (cutoff:3.500A) removed outlier: 3.581A pdb=" N ALA C 435 " --> pdb=" O THR C 376 " (cutoff:3.500A) Processing sheet with id=AD8, first strand: chain 'C' and resid 361 through 362 removed outlier: 7.528A pdb=" N CYS C 361 " --> pdb=" O CYS C 525 " (cutoff:3.500A) No H-bonds generated for sheet with id=AD8 Processing sheet with id=AD9, first strand: chain 'C' and resid 451 through 453 removed outlier: 4.283A pdb=" N TYR C 451 " --> pdb=" O TYR C 495 " (cutoff:3.500A) Processing sheet with id=AE1, first strand: chain 'C' and resid 654 through 655 removed outlier: 6.583A pdb=" N GLU C 654 " --> pdb=" O ALA C 694 " (cutoff:3.500A) removed outlier: 8.962A pdb=" N THR C 696 " --> pdb=" O GLU C 654 " (cutoff:3.500A) Processing sheet with id=AE2, first strand: chain 'C' and resid 711 through 728 removed outlier: 6.436A pdb=" N SER C 711 " --> pdb=" O THR C1076 " (cutoff:3.500A) removed outlier: 6.801A pdb=" N THR C1076 " --> pdb=" O SER C 711 " (cutoff:3.500A) removed outlier: 6.952A pdb=" N ALA C 713 " --> pdb=" O ASN C1074 " (cutoff:3.500A) removed outlier: 7.012A pdb=" N ASN C1074 " --> pdb=" O ALA C 713 " (cutoff:3.500A) removed outlier: 5.887A pdb=" N GLU C1072 " --> pdb=" O PRO C 715 " (cutoff:3.500A) removed outlier: 6.030A pdb=" N TYR C1067 " --> pdb=" O HIS C1048 " (cutoff:3.500A) removed outlier: 5.776A pdb=" N HIS C1048 " --> pdb=" O TYR C1067 " (cutoff:3.500A) Processing sheet with id=AE3, first strand: chain 'C' and resid 711 through 728 removed outlier: 6.436A pdb=" N SER C 711 " --> pdb=" O THR C1076 " (cutoff:3.500A) removed outlier: 6.801A pdb=" N THR C1076 " --> pdb=" O SER C 711 " (cutoff:3.500A) removed outlier: 6.952A pdb=" N ALA C 713 " --> pdb=" O ASN C1074 " (cutoff:3.500A) removed outlier: 7.012A pdb=" N ASN C1074 " --> pdb=" O ALA C 713 " (cutoff:3.500A) removed outlier: 5.887A pdb=" N GLU C1072 " --> pdb=" O PRO C 715 " (cutoff:3.500A) Processing sheet with id=AE4, first strand: chain 'C' and resid 734 through 736 Processing sheet with id=AE5, first strand: chain 'C' and resid 1120 through 1122 removed outlier: 3.510A pdb=" N VAL C1133 " --> pdb=" O ALA C1080 " (cutoff:3.500A) Processing sheet with id=AE6, first strand: chain 'E' and resid 3 through 7 Processing sheet with id=AE7, first strand: chain 'E' and resid 11 through 12 removed outlier: 6.662A pdb=" N TRP E 36 " --> pdb=" O SER E 52 " (cutoff:3.500A) removed outlier: 4.618A pdb=" N SER E 52 " --> pdb=" O TRP E 36 " (cutoff:3.500A) removed outlier: 6.470A pdb=" N TRP E 38 " --> pdb=" O ILE E 50 " (cutoff:3.500A) Processing sheet with id=AE8, first strand: chain 'D' and resid 9 through 12 removed outlier: 3.736A pdb=" N THR D 109 " --> pdb=" O VAL D 10 " (cutoff:3.500A) removed outlier: 3.776A pdb=" N GLY D 12 " --> pdb=" O THR D 109 " (cutoff:3.500A) removed outlier: 3.871A pdb=" N ASP D 87 " --> pdb=" O GLN D 40 " (cutoff:3.500A) removed outlier: 4.630A pdb=" N TYR D 93 " --> pdb=" O ASP D 34 " (cutoff:3.500A) removed outlier: 6.215A pdb=" N ASP D 34 " --> pdb=" O TYR D 93 " (cutoff:3.500A) removed outlier: 6.395A pdb=" N TRP D 37 " --> pdb=" O LEU D 49 " (cutoff:3.500A) Processing sheet with id=AE9, first strand: chain 'D' and resid 9 through 12 removed outlier: 3.736A pdb=" N THR D 109 " --> pdb=" O VAL D 10 " (cutoff:3.500A) removed outlier: 3.776A pdb=" N GLY D 12 " --> pdb=" O THR D 109 " (cutoff:3.500A) Processing sheet with id=AF1, first strand: chain 'D' and resid 17 through 23 1009 hydrogen bonds defined for protein. 2721 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: 5.32 Time building geometry restraints manager: 2.68 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.21 - 1.34: 7701 1.34 - 1.47: 6266 1.47 - 1.60: 10108 1.60 - 1.73: 1 1.73 - 1.86: 111 Bond restraints: 24187 Sorted by residual: bond pdb=" C1 NAG A1306 " pdb=" C2 NAG A1306 " ideal model delta sigma weight residual 1.532 1.634 -0.102 2.00e-02 2.50e+03 2.58e+01 bond pdb=" CA ASN B 165 " pdb=" C ASN B 165 " ideal model delta sigma weight residual 1.523 1.591 -0.068 1.34e-02 5.57e+03 2.58e+01 bond pdb=" CA ASN B 165 " pdb=" CB ASN B 165 " ideal model delta sigma weight residual 1.530 1.582 -0.052 1.69e-02 3.50e+03 9.39e+00 bond pdb=" N CYS B 166 " pdb=" CA CYS B 166 " ideal model delta sigma weight residual 1.457 1.495 -0.037 1.29e-02 6.01e+03 8.40e+00 bond pdb=" C THR A 478 " pdb=" N PRO A 479 " ideal model delta sigma weight residual 1.334 1.388 -0.054 2.34e-02 1.83e+03 5.39e+00 ... (remaining 24182 not shown) Histogram of bond angle deviations from ideal: 0.00 - 2.38: 31869 2.38 - 4.77: 1069 4.77 - 7.15: 102 7.15 - 9.54: 24 9.54 - 11.92: 4 Bond angle restraints: 33068 Sorted by residual: angle pdb=" N ALA B 163 " pdb=" CA ALA B 163 " pdb=" C ALA B 163 " ideal model delta sigma weight residual 110.44 102.16 8.28 1.20e+00 6.94e-01 4.76e+01 angle pdb=" C GLY B 648 " pdb=" N CYS B 649 " pdb=" CA CYS B 649 " ideal model delta sigma weight residual 122.93 113.29 9.64 1.45e+00 4.76e-01 4.42e+01 angle pdb=" N PHE A 490 " pdb=" CA PHE A 490 " pdb=" CB PHE A 490 " ideal model delta sigma weight residual 109.59 102.05 7.54 1.21e+00 6.83e-01 3.88e+01 angle pdb=" C TYR A 489 " pdb=" N PHE A 490 " pdb=" CA PHE A 490 " ideal model delta sigma weight residual 122.29 131.37 -9.08 1.48e+00 4.57e-01 3.77e+01 angle pdb=" C PRO A 491 " pdb=" N LEU A 492 " pdb=" CA LEU A 492 " ideal model delta sigma weight residual 122.03 111.61 10.42 2.01e+00 2.48e-01 2.69e+01 ... (remaining 33063 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 18.00: 14042 18.00 - 35.99: 777 35.99 - 53.99: 190 53.99 - 71.98: 58 71.98 - 89.98: 17 Dihedral angle restraints: 15084 sinusoidal: 5847 harmonic: 9237 Sorted by residual: dihedral pdb=" CB CYS A 538 " pdb=" SG CYS A 538 " pdb=" SG CYS A 590 " pdb=" CB CYS A 590 " ideal model delta sinusoidal sigma weight residual -86.00 -27.79 -58.21 1 1.00e+01 1.00e-02 4.54e+01 dihedral pdb=" CB CYS C 538 " pdb=" SG CYS C 538 " pdb=" SG CYS C 590 " pdb=" CB CYS C 590 " ideal model delta sinusoidal sigma weight residual -86.00 -36.39 -49.61 1 1.00e+01 1.00e-02 3.38e+01 dihedral pdb=" N ASN B 165 " pdb=" C ASN B 165 " pdb=" CA ASN B 165 " pdb=" CB ASN B 165 " ideal model delta harmonic sigma weight residual 122.80 136.73 -13.93 0 2.50e+00 1.60e-01 3.10e+01 ... (remaining 15081 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.567: 4092 0.567 - 1.133: 2 1.133 - 1.700: 2 1.700 - 2.266: 0 2.266 - 2.833: 1 Chirality restraints: 4097 Sorted by residual: chirality pdb=" C1 NAG O 2 " pdb=" O4 NAG O 1 " pdb=" C2 NAG O 2 " pdb=" O5 NAG O 2 " both_signs ideal model delta sigma weight residual False -2.40 -0.75 -1.65 2.00e-02 2.50e+03 6.81e+03 chirality pdb=" C1 NAG H 2 " pdb=" O4 NAG H 1 " pdb=" C2 NAG H 2 " pdb=" O5 NAG H 2 " both_signs ideal model delta sigma weight residual False -2.40 -1.41 -0.99 2.00e-02 2.50e+03 2.44e+03 chirality pdb=" C1 NAG G 2 " pdb=" O4 NAG G 1 " pdb=" C2 NAG G 2 " pdb=" O5 NAG G 2 " both_signs ideal model delta sigma weight residual False -2.40 -1.53 -0.87 2.00e-02 2.50e+03 1.87e+03 ... (remaining 4094 not shown) Planarity restraints: 4291 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C2 NAG Q 2 " -0.349 2.00e-02 2.50e+03 2.99e-01 1.11e+03 pdb=" C7 NAG Q 2 " 0.086 2.00e-02 2.50e+03 pdb=" C8 NAG Q 2 " -0.160 2.00e-02 2.50e+03 pdb=" N2 NAG Q 2 " 0.529 2.00e-02 2.50e+03 pdb=" O7 NAG Q 2 " -0.107 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C2 NAG I 2 " 0.329 2.00e-02 2.50e+03 2.84e-01 1.01e+03 pdb=" C7 NAG I 2 " -0.074 2.00e-02 2.50e+03 pdb=" C8 NAG I 2 " 0.033 2.00e-02 2.50e+03 pdb=" N2 NAG I 2 " -0.496 2.00e-02 2.50e+03 pdb=" O7 NAG I 2 " 0.208 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C2 NAG T 2 " 0.193 2.00e-02 2.50e+03 1.59e-01 3.17e+02 pdb=" C7 NAG T 2 " -0.052 2.00e-02 2.50e+03 pdb=" C8 NAG T 2 " 0.140 2.00e-02 2.50e+03 pdb=" N2 NAG T 2 " -0.259 2.00e-02 2.50e+03 pdb=" O7 NAG T 2 " -0.021 2.00e-02 2.50e+03 ... (remaining 4288 not shown) Histogram of nonbonded interaction distances: 2.01 - 2.59: 243 2.59 - 3.16: 20957 3.16 - 3.74: 33784 3.74 - 4.32: 45854 4.32 - 4.90: 75764 Nonbonded interactions: 176602 Sorted by model distance: nonbonded pdb=" OD1 ASP E 120 " pdb=" CD PRO E 121 " model vdw 2.008 3.440 nonbonded pdb=" OG1 THR C 108 " pdb=" O ASN C 234 " model vdw 2.210 3.040 nonbonded pdb=" NE1 TRP A 353 " pdb=" O GLU A 465 " model vdw 2.225 3.120 nonbonded pdb=" OG1 THR A 645 " pdb=" O GLY A 648 " model vdw 2.231 3.040 nonbonded pdb=" OD1 ASN A 439 " pdb=" OG SER A 443 " model vdw 2.249 3.040 ... (remaining 176597 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Time spend for trying shortcut: 0.00 Found NCS groups: ncs_group { reference = (chain 'A' and (resid 27 through 40 or (resid 41 and (name N or name CA or name \ C or name O or name CB )) or resid 42 through 57 or (resid 58 and (name N or nam \ e CA or name C or name O or name CB )) or resid 59 through 66 or resid 81 throug \ h 82 or (resid 83 through 84 and (name N or name CA or name C or name O or name \ CB )) or resid 85 or (resid 86 and (name N or name CA or name C or name O or nam \ e CB )) or resid 87 through 95 or (resid 99 through 100 and (name N or name CA o \ r name C or name O or name CB )) or resid 101 or (resid 102 and (name N or name \ CA or name C or name O or name CB )) or resid 103 or (resid 104 through 106 and \ (name N or name CA or name C or name O or name CB )) or resid 107 through 132 or \ (resid 133 through 136 and (name N or name CA or name C or name O or name CB )) \ or resid 137 through 140 or (resid 157 through 161 and (name N or name CA or na \ me C or name O or name CB )) or resid 162 through 168 or (resid 169 and (name N \ or name CA or name C or name O or name CB )) or resid 170 through 187 or (resid \ 188 and (name N or name CA or name C or name O or name CB )) or resid 189 throug \ h 194 or (resid 195 through 198 and (name N or name CA or name C or name O or na \ me CB )) or resid 199 or (resid 200 and (name N or name CA or name C or name O o \ r name CB )) or resid 201 through 209 or resid 217 through 236 or (resid 237 thr \ ough 241 and (name N or name CA or name C or name O or name CB )) or resid 242 t \ hrough 243 or resid 264 through 268 or (resid 269 and (name N or name CA or name \ C or name O or name CB )) or resid 270 through 274 or (resid 275 and (name N or \ name CA or name C or name O or name CB )) or resid 276 through 315 or (resid 31 \ 6 and (name N or name CA or name C or name O or name CB )) or resid 317 or (resi \ d 318 through 320 and (name N or name CA or name C or name O or name CB )) or re \ sid 321 through 337 or (resid 338 and (name N or name CA or name C or name O or \ name CB )) or resid 339 or (resid 340 and (name N or name CA or name C or name O \ or name CB )) or resid 341 through 344 or (resid 345 through 349 and (name N or \ name CA or name C or name O or name CB )) or resid 350 through 352 or (resid 35 \ 3 through 357 and (name N or name CA or name C or name O or name CB )) or resid \ 358 through 364 or (resid 365 and (name N or name CA or name C or name O or name \ CB )) or resid 366 or (resid 367 through 369 and (name N or name CA or name C o \ r name O or name CB )) or resid 370 through 373 or (resid 374 and (name N or nam \ e CA or name C or name O or name CB )) or resid 375 or (resid 376 through 378 an \ d (name N or name CA or name C or name O or name CB )) or resid 379 through 392 \ or (resid 393 and (name N or name CA or name C or name O or name CB )) or resid \ 394 through 397 or (resid 398 and (name N or name CA or name C or name O or name \ CB )) or resid 399 through 405 or (resid 406 through 411 and (name N or name CA \ or name C or name O or name CB )) or resid 412 through 416 or (resid 417 and (n \ ame N or name CA or name C or name O or name CB )) or resid 418 through 422 or ( \ resid 423 through 424 and (name N or name CA or name C or name O or name CB )) o \ r resid 425 through 440 or (resid 441 through 442 and (name N or name CA or name \ C or name O or name CB )) or resid 443 or (resid 449 through 454 and (name N or \ name CA or name C or name O or name CB )) or resid 460 through 464 or (resid 46 \ 5 through 469 and (name N or name CA or name C or name O or name CB )) or resid \ 470 or (resid 471 and (name N or name CA or name C or name O or name CB )) or re \ sid 487 through 491 or (resid 492 through 495 and (name N or name CA or name C o \ r name O or name CB )) or resid 496 or (resid 497 through 498 and (name N or nam \ e CA or name C or name O or name CB )) or resid 503 through 507 or (resid 508 th \ rough 509 and (name N or name CA or name C or name O or name CB )) or resid 510 \ through 515 or (resid 516 and (name N or name CA or name C or name O or name CB \ )) or resid 517 through 518 or (resid 519 through 520 and (name N or name CA or \ name C or name O or name CB )) or resid 521 through 532 or (resid 533 and (name \ N or name CA or name C or name O or name CB )) or resid 534 or (resid 535 and (n \ ame N or name CA or name C or name O or name CB )) or resid 536 through 541 or ( \ resid 542 through 544 and (name N or name CA or name C or name O or name CB )) o \ r resid 545 or (resid 546 and (name N or name CA or name C or name O or name CB \ )) or resid 547 through 551 or (resid 552 and (name N or name CA or name C or na \ me O or name CB )) or resid 553 or (resid 554 through 555 and (name N or name CA \ or name C or name O or name CB )) or resid 556 through 583 or (resid 584 throug \ h 585 and (name N or name CA or name C or name O or name CB )) or resid 586 thro \ ugh 591 or (resid 592 and (name N or name CA or name C or name O or name CB )) o \ r resid 593 through 612 or (resid 613 through 614 and (name N or name CA or name \ C or name O or name CB )) or resid 615 through 620 or resid 641 through 660 or \ (resid 661 through 663 and (name N or name CA or name C or name O or name CB )) \ or resid 664 through 665 or (resid 666 and (name N or name CA or name C or name \ O or name CB )) or resid 667 through 694 or (resid 695 through 697 and (name N o \ r name CA or name C or name O or name CB )) or resid 698 or (resid 699 and (name \ N or name CA or name C or name O or name CB )) or resid 700 through 703 or (res \ id 704 and (name N or name CA or name C or name O or name CB )) or resid 705 thr \ ough 715 or (resid 716 and (name N or name CA or name C or name O or name CB )) \ or resid 717 through 725 or (resid 726 through 727 and (name N or name CA or nam \ e C or name O or name CB )) or resid 728 or (resid 729 and (name N or name CA or \ name C or name O or name CB )) or resid 730 through 738 or (resid 739 and (name \ N or name CA or name C or name O or name CB )) or resid 740 through 741 or (res \ id 742 and (name N or name CA or name C or name O or name CB )) or resid 743 thr \ ough 751 or (resid 752 through 753 and (name N or name CA or name C or name O or \ name CB )) or resid 754 or (resid 755 and (name N or name CA or name C or name \ O or name CB )) or resid 756 through 774 or (resid 775 and (name N or name CA or \ name C or name O or name CB )) or resid 776 through 785 or (resid 786 and (name \ N or name CA or name C or name O or name CB )) or resid 787 through 789 or (res \ id 790 and (name N or name CA or name C or name O or name CB )) or resid 791 thr \ ough 803 or (resid 804 through 805 and (name N or name CA or name C or name O or \ name CB )) or resid 806 through 853 or (resid 854 and (name N or name CA or nam \ e C or name O or name CB )) or resid 855 through 864 or (resid 865 and (name N o \ r name CA or name C or name O or name CB )) or resid 866 through 868 or (resid 8 \ 69 and (name N or name CA or name C or name O or name CB )) or resid 870 through \ 885 or (resid 886 and (name N or name CA or name C or name O or name CB )) or r \ esid 887 through 904 or (resid 905 through 906 and (name N or name CA or name C \ or name O or name CB )) or resid 907 through 915 or (resid 916 and (name N or na \ me CA or name C or name O or name CB )) or resid 917 through 934 or (resid 935 a \ nd (name N or name CA or name C or name O or name CB )) or resid 936 through 946 \ or (resid 947 and (name N or name CA or name C or name O or name CB )) or resid \ 948 through 972 or (resid 973 through 974 and (name N or name CA or name C or n \ ame O or name CB )) or resid 975 through 978 or (resid 979 and (name N or name C \ A or name C or name O or name CB )) or resid 980 through 982 or (resid 983 and ( \ name N or name CA or name C or name O or name CB )) or resid 984 through 1016 or \ (resid 1017 and (name N or name CA or name C or name O or name CB )) or resid 1 \ 018 through 1028 or (resid 1029 through 1031 and (name N or name CA or name C or \ name O or name CB )) or resid 1032 through 1035 or (resid 1036 and (name N or n \ ame CA or name C or name O or name CB )) or resid 1037 or (resid 1038 through 10 \ 39 and (name N or name CA or name C or name O or name CB )) or resid 1040 throug \ h 1041 or (resid 1042 and (name N or name CA or name C or name O or name CB )) o \ r resid 1043 through 1046 or (resid 1047 through 1050 and (name N or name CA or \ name C or name O or name CB )) or resid 1051 through 1061 or (resid 1062 and (na \ me N or name CA or name C or name O or name CB )) or resid 1063 or (resid 1064 t \ hrough 1065 and (name N or name CA or name C or name O or name CB )) or resid 10 \ 66 through 1071 or (resid 1072 through 1073 and (name N or name CA or name C or \ name O or name CB )) or resid 1074 through 1080 or (resid 1081 and (name N or na \ me CA or name C or name O or name CB )) or resid 1082 through 1083 or (resid 108 \ 4 and (name N or name CA or name C or name O or name CB )) or resid 1085 or (res \ id 1086 through 1089 and (name N or name CA or name C or name O or name CB )) or \ resid 1090 through 1094 or (resid 1095 and (name N or name CA or name C or name \ O or name CB )) or resid 1096 or (resid 1097 and (name N or name CA or name C o \ r name O or name CB )) or resid 1098 through 1099 or (resid 1100 through 1104 an \ d (name N or name CA or name C or name O or name CB )) or resid 1105 through 111 \ 0 or (resid 1111 and (name N or name CA or name C or name O or name CB )) or res \ id 1112 or (resid 1113 through 1116 and (name N or name CA or name C or name O o \ r name CB )) or resid 1117 through 1118 or (resid 1119 through 1120 and (name N \ or name CA or name C or name O or name CB )) or resid 1121 through 1124 or (resi \ d 1125 and (name N or name CA or name C or name O or name CB )) or resid 1126 or \ (resid 1127 through 1128 and (name N or name CA or name C or name O or name CB \ )) or resid 1129 through 1131 or (resid 1132 and (name N or name CA or name C or \ name O or name CB )) or resid 1133 through 1137 or (resid 1138 and (name N or n \ ame CA or name C or name O or name CB )) or resid 1139 through 1308)) selection = (chain 'B' and (resid 27 through 57 or (resid 58 and (name N or name CA or name \ C or name O or name CB )) or resid 59 through 63 or (resid 64 and (name N or nam \ e CA or name C or name O or name CB )) or resid 65 through 83 or (resid 84 and ( \ name N or name CA or name C or name O or name CB )) or resid 85 or (resid 86 and \ (name N or name CA or name C or name O or name CB )) or resid 87 through 95 or \ resid 99 through 103 or (resid 104 through 106 and (name N or name CA or name C \ or name O or name CB )) or resid 107 or (resid 108 and (name N or name CA or nam \ e C or name O or name CB )) or resid 109 through 112 or (resid 113 and (name N o \ r name CA or name C or name O or name CB )) or resid 114 through 116 or (resid 1 \ 17 and (name N or name CA or name C or name O or name CB )) or resid 118 through \ 129 or (resid 130 and (name N or name CA or name C or name O or name CB )) or r \ esid 131 through 135 or (resid 136 and (name N or name CA or name C or name O or \ name CB )) or resid 137 through 140 or (resid 157 through 161 and (name N or na \ me CA or name C or name O or name CB )) or resid 162 through 175 or (resid 176 t \ hrough 188 and (name N or name CA or name C or name O or name CB )) or resid 189 \ or (resid 190 and (name N or name CA or name C or name O or name CB )) or resid \ 191 through 236 or (resid 237 through 241 and (name N or name CA or name C or n \ ame O or name CB )) or resid 242 through 264 or (resid 265 through 266 and (name \ N or name CA or name C or name O or name CB )) or resid 267 through 268 or (res \ id 269 and (name N or name CA or name C or name O or name CB )) or resid 270 thr \ ough 274 or (resid 275 and (name N or name CA or name C or name O or name CB )) \ or resid 276 through 289 or (resid 290 and (name N or name CA or name C or name \ O or name CB )) or resid 291 through 298 or (resid 299 and (name N or name CA or \ name C or name O or name CB )) or resid 300 through 301 or (resid 302 through 3 \ 04 and (name N or name CA or name C or name O or name CB )) or resid 305 through \ 308 or (resid 309 through 310 and (name N or name CA or name C or name O or nam \ e CB )) or resid 311 through 314 or (resid 315 through 316 and (name N or name C \ A or name C or name O or name CB )) or resid 317 or (resid 318 through 320 and ( \ name N or name CA or name C or name O or name CB )) or resid 321 through 324 or \ (resid 325 through 326 and (name N or name CA or name C or name O or name CB )) \ or resid 327 through 328 or resid 335 through 337 or (resid 338 and (name N or n \ ame CA or name C or name O or name CB )) or resid 339 through 341 or (resid 342 \ and (name N or name CA or name C or name O or name CB )) or resid 343 through 34 \ 6 or (resid 347 through 349 and (name N or name CA or name C or name O or name C \ B )) or resid 350 or (resid 351 through 357 and (name N or name CA or name C or \ name O or name CB )) or resid 358 through 363 or (resid 364 through 365 and (nam \ e N or name CA or name C or name O or name CB )) or resid 366 or (resid 367 thro \ ugh 369 and (name N or name CA or name C or name O or name CB )) or resid 370 th \ rough 373 or (resid 374 and (name N or name CA or name C or name O or name CB )) \ or resid 375 through 376 or (resid 377 through 378 and (name N or name CA or na \ me C or name O or name CB )) or resid 379 or (resid 380 and (name N or name CA o \ r name C or name O or name CB )) or resid 381 through 386 or (resid 387 and (nam \ e N or name CA or name C or name O or name CB )) or resid 388 through 392 or (re \ sid 393 and (name N or name CA or name C or name O or name CB )) or resid 394 th \ rough 399 or (resid 400 and (name N or name CA or name C or name O or name CB )) \ or resid 401 through 408 or (resid 409 through 411 and (name N or name CA or na \ me C or name O or name CB )) or resid 412 through 420 or (resid 421 through 424 \ and (name N or name CA or name C or name O or name CB )) or resid 425 through 42 \ 8 or (resid 429 and (name N or name CA or name C or name O or name CB )) or resi \ d 430 through 441 or (resid 442 and (name N or name CA or name C or name O or na \ me CB )) or resid 443 through 449 or (resid 450 through 460 and (name N or name \ CA or name C or name O or name CB )) or resid 461 or (resid 462 through 469 and \ (name N or name CA or name C or name O or name CB )) or resid 470 through 471 or \ resid 487 through 493 or (resid 494 through 495 and (name N or name CA or name \ C or name O or name CB )) or resid 496 or (resid 497 through 498 and (name N or \ name CA or name C or name O or name CB )) or resid 503 through 508 or (resid 509 \ and (name N or name CA or name C or name O or name CB )) or resid 510 through 5 \ 27 or (resid 528 through 530 and (name N or name CA or name C or name O or name \ CB )) or resid 531 through 532 or (resid 533 and (name N or name CA or name C or \ name O or name CB )) or resid 534 or (resid 535 and (name N or name CA or name \ C or name O or name CB )) or resid 536 through 538 or (resid 539 through 540 and \ (name N or name CA or name C or name O or name CB )) or resid 541 or (resid 542 \ through 544 and (name N or name CA or name C or name O or name CB )) or resid 5 \ 45 or (resid 546 and (name N or name CA or name C or name O or name CB )) or res \ id 547 through 551 or (resid 552 and (name N or name CA or name C or name O or n \ ame CB )) or resid 553 through 563 or (resid 564 and (name N or name CA or name \ C or name O or name CB )) or resid 565 through 575 or (resid 576 through 578 and \ (name N or name CA or name C or name O or name CB )) or resid 579 through 591 o \ r (resid 592 and (name N or name CA or name C or name O or name CB )) or resid 5 \ 93 through 598 or (resid 599 and (name N or name CA or name C or name O or name \ CB )) or resid 600 through 612 or (resid 613 through 614 and (name N or name CA \ or name C or name O or name CB )) or resid 615 through 620 or resid 641 through \ 661 or (resid 662 through 663 and (name N or name CA or name C or name O or name \ CB )) or resid 664 through 715 or (resid 716 and (name N or name CA or name C o \ r name O or name CB )) or resid 717 through 719 or (resid 720 and (name N or nam \ e CA or name C or name O or name CB )) or resid 721 through 728 or (resid 729 an \ d (name N or name CA or name C or name O or name CB )) or resid 730 through 731 \ or (resid 732 through 733 and (name N or name CA or name C or name O or name CB \ )) or resid 734 through 773 or (resid 774 through 775 and (name N or name CA or \ name C or name O or name CB )) or resid 776 or (resid 777 and (name N or name CA \ or name C or name O or name CB )) or resid 778 through 779 or (resid 780 throug \ h 781 and (name N or name CA or name C or name O or name CB )) or resid 782 thro \ ugh 789 or (resid 790 and (name N or name CA or name C or name O or name CB )) o \ r resid 791 through 801 or (resid 802 and (name N or name CA or name C or name O \ or name CB )) or resid 803 through 804 or (resid 805 and (name N or name CA or \ name C or name O or name CB )) or resid 806 through 859 or (resid 860 through 86 \ 1 and (name N or name CA or name C or name O or name CB )) or resid 862 through \ 868 or (resid 869 and (name N or name CA or name C or name O or name CB )) or re \ sid 870 through 885 or (resid 886 and (name N or name CA or name C or name O or \ name CB )) or resid 887 through 901 or (resid 902 through 903 and (name N or nam \ e CA or name C or name O or name CB )) or resid 904 or (resid 905 through 906 an \ d (name N or name CA or name C or name O or name CB )) or resid 907 through 915 \ or (resid 916 and (name N or name CA or name C or name O or name CB )) or resid \ 917 through 921 or (resid 922 and (name N or name CA or name C or name O or name \ CB )) or resid 923 through 925 or (resid 926 through 927 and (name N or name CA \ or name C or name O or name CB )) or resid 928 through 954 or (resid 955 throug \ h 956 and (name N or name CA or name C or name O or name CB )) or resid 957 thro \ ugh 969 or (resid 970 and (name N or name CA or name C or name O or name CB )) o \ r (resid 971 through 974 and (name N or name CA or name C or name O or name CB ) \ ) or resid 975 through 978 or (resid 979 and (name N or name CA or name C or nam \ e O or name CB )) or resid 980 through 982 or (resid 983 and (name N or name CA \ or name C or name O or name CB )) or resid 984 or (resid 985 and (name N or name \ CA or name C or name O or name CB )) or resid 986 through 1010 or (resid 1011 a \ nd (name N or name CA or name C or name O or name CB )) or resid 1012 through 10 \ 13 or (resid 1014 through 1017 and (name N or name CA or name C or name O or nam \ e CB )) or resid 1018 or (resid 1019 through 1020 and (name N or name CA or name \ C or name O or name CB )) or resid 1021 through 1023 or (resid 1024 through 102 \ 6 and (name N or name CA or name C or name O or name CB )) or resid 1027 or (res \ id 1028 through 1031 and (name N or name CA or name C or name O or name CB )) or \ resid 1032 through 1035 or (resid 1036 and (name N or name CA or name C or name \ O or name CB )) or resid 1037 or (resid 1038 through 1039 and (name N or name C \ A or name C or name O or name CB )) or resid 1040 or (resid 1041 through 1042 an \ d (name N or name CA or name C or name O or name CB )) or resid 1043 through 104 \ 4 or (resid 1045 and (name N or name CA or name C or name O or name CB )) or res \ id 1046 or (resid 1047 through 1050 and (name N or name CA or name C or name O o \ r name CB )) or resid 1051 or (resid 1052 and (name N or name CA or name C or na \ me O or name CB )) or resid 1053 through 1061 or (resid 1062 and (name N or name \ CA or name C or name O or name CB )) or resid 1063 or (resid 1064 through 1065 \ and (name N or name CA or name C or name O or name CB )) or resid 1066 through 1 \ 071 or (resid 1072 through 1073 and (name N or name CA or name C or name O or na \ me CB )) or resid 1074 or (resid 1075 and (name N or name CA or name C or name O \ or name CB )) or resid 1076 through 1096 or (resid 1097 and (name N or name CA \ or name C or name O or name CB )) or resid 1098 through 1124 or (resid 1125 and \ (name N or name CA or name C or name O or name CB )) or resid 1126 or (resid 112 \ 7 through 1128 and (name N or name CA or name C or name O or name CB )) or resid \ 1129 through 1131 or (resid 1132 and (name N or name CA or name C or name O or \ name CB )) or resid 1133 through 1308)) selection = (chain 'C' and (resid 27 through 40 or (resid 41 and (name N or name CA or name \ C or name O or name CB )) or resid 42 through 59 or (resid 60 and (name N or nam \ e CA or name C or name O or name CB )) or resid 61 through 63 or (resid 64 and ( \ name N or name CA or name C or name O or name CB )) or resid 65 through 66 or re \ sid 81 through 82 or (resid 83 through 84 and (name N or name CA or name C or na \ me O or name CB )) or resid 85 through 95 or (resid 99 through 100 and (name N o \ r name CA or name C or name O or name CB )) or resid 101 through 104 or (resid 1 \ 05 through 106 and (name N or name CA or name C or name O or name CB )) or resid \ 107 or (resid 108 and (name N or name CA or name C or name O or name CB )) or r \ esid 109 through 112 or (resid 113 and (name N or name CA or name C or name O or \ name CB )) or resid 114 through 116 or (resid 117 and (name N or name CA or nam \ e C or name O or name CB )) or resid 118 through 129 or (resid 130 and (name N o \ r name CA or name C or name O or name CB )) or resid 131 through 132 or (resid 1 \ 33 through 136 and (name N or name CA or name C or name O or name CB )) or resid \ 137 through 168 or (resid 169 and (name N or name CA or name C or name O or nam \ e CB )) or resid 170 through 187 or (resid 188 and (name N or name CA or name C \ or name O or name CB )) or resid 189 through 199 or (resid 200 and (name N or na \ me CA or name C or name O or name CB )) or resid 201 through 209 or resid 217 th \ rough 243 or (resid 264 through 266 and (name N or name CA or name C or name O o \ r name CB )) or resid 267 through 298 or (resid 299 and (name N or name CA or na \ me C or name O or name CB )) or resid 300 through 301 or (resid 302 through 304 \ and (name N or name CA or name C or name O or name CB )) or resid 305 through 30 \ 8 or (resid 309 through 310 and (name N or name CA or name C or name O or name C \ B )) or resid 311 through 314 or (resid 315 through 316 and (name N or name CA o \ r name C or name O or name CB )) or resid 317 through 319 or (resid 320 and (nam \ e N or name CA or name C or name O or name CB )) or resid 321 through 323 or (re \ sid 324 through 326 and (name N or name CA or name C or name O or name CB )) or \ resid 327 through 328 or resid 335 through 344 or (resid 345 through 349 and (na \ me N or name CA or name C or name O or name CB )) or resid 350 through 356 or (r \ esid 357 and (name N or name CA or name C or name O or name CB )) or resid 358 t \ hrough 375 or (resid 376 through 378 and (name N or name CA or name C or name O \ or name CB )) or resid 379 or (resid 380 and (name N or name CA or name C or nam \ e O or name CB )) or resid 381 through 399 or (resid 400 and (name N or name CA \ or name C or name O or name CB )) or resid 401 through 408 or (resid 409 through \ 411 and (name N or name CA or name C or name O or name CB )) or resid 412 throu \ gh 420 or (resid 421 through 424 and (name N or name CA or name C or name O or n \ ame CB )) or resid 425 through 428 or (resid 429 and (name N or name CA or name \ C or name O or name CB )) or resid 430 through 449 or (resid 450 through 460 and \ (name N or name CA or name C or name O or name CB )) or resid 461 or (resid 462 \ through 469 and (name N or name CA or name C or name O or name CB )) or resid 4 \ 70 through 493 or (resid 494 through 495 and (name N or name CA or name C or nam \ e O or name CB )) or resid 496 through 504 or (resid 505 and (name N or name CA \ or name C or name O or name CB )) or resid 506 through 507 or (resid 508 through \ 509 and (name N or name CA or name C or name O or name CB )) or resid 510 throu \ gh 536 or (resid 537 and (name N or name CA or name C or name O or name CB )) or \ resid 538 or (resid 539 through 540 and (name N or name CA or name C or name O \ or name CB )) or resid 541 through 542 or (resid 543 through 544 and (name N or \ name CA or name C or name O or name CB )) or resid 545 through 554 or (resid 555 \ and (name N or name CA or name C or name O or name CB )) or resid 556 through 5 \ 63 or (resid 564 and (name N or name CA or name C or name O or name CB )) or res \ id 565 through 575 or (resid 576 through 578 and (name N or name CA or name C or \ name O or name CB )) or resid 579 or (resid 580 through 581 and (name N or name \ CA or name C or name O or name CB )) or resid 582 or (resid 583 through 585 and \ (name N or name CA or name C or name O or name CB )) or resid 586 through 598 o \ r (resid 599 and (name N or name CA or name C or name O or name CB )) or resid 6 \ 00 through 660 or (resid 661 through 663 and (name N or name CA or name C or nam \ e O or name CB )) or resid 664 through 665 or (resid 666 and (name N or name CA \ or name C or name O or name CB )) or resid 667 through 695 or (resid 696 through \ 697 and (name N or name CA or name C or name O or name CB )) or resid 698 or (r \ esid 699 and (name N or name CA or name C or name O or name CB )) or resid 700 t \ hrough 702 or (resid 703 through 704 and (name N or name CA or name C or name O \ or name CB )) or resid 705 through 719 or (resid 720 and (name N or name CA or n \ ame C or name O or name CB )) or resid 721 through 725 or (resid 726 through 727 \ and (name N or name CA or name C or name O or name CB )) or resid 728 through 7 \ 31 or (resid 732 through 733 and (name N or name CA or name C or name O or name \ CB )) or resid 734 through 738 or (resid 739 and (name N or name CA or name C or \ name O or name CB )) or resid 740 through 741 or (resid 742 and (name N or name \ CA or name C or name O or name CB )) or resid 743 through 751 or (resid 752 thr \ ough 753 and (name N or name CA or name C or name O or name CB )) or resid 754 o \ r (resid 755 and (name N or name CA or name C or name O or name CB )) or resid 7 \ 56 through 773 or (resid 774 through 775 and (name N or name CA or name C or nam \ e O or name CB )) or resid 776 or (resid 777 and (name N or name CA or name C or \ name O or name CB )) or resid 778 through 785 or (resid 786 and (name N or name \ CA or name C or name O or name CB )) or resid 787 through 801 or (resid 802 and \ (name N or name CA or name C or name O or name CB )) or resid 803 or (resid 804 \ through 805 and (name N or name CA or name C or name O or name CB )) or resid 8 \ 06 through 853 or (resid 854 and (name N or name CA or name C or name O or name \ CB )) or resid 855 through 859 or (resid 860 through 861 and (name N or name CA \ or name C or name O or name CB )) or resid 862 through 921 or (resid 922 and (na \ me N or name CA or name C or name O or name CB )) or resid 923 through 925 or (r \ esid 926 through 927 and (name N or name CA or name C or name O or name CB )) or \ resid 928 through 934 or (resid 935 and (name N or name CA or name C or name O \ or name CB )) or resid 936 through 946 or (resid 947 and (name N or name CA or n \ ame C or name O or name CB )) or resid 948 through 954 or (resid 955 through 956 \ and (name N or name CA or name C or name O or name CB )) or resid 957 through 9 \ 69 or (resid 970 and (name N or name CA or name C or name O or name CB )) or res \ id 971 through 984 or (resid 985 and (name N or name CA or name C or name O or n \ ame CB )) or resid 986 through 1010 or (resid 1011 and (name N or name CA or nam \ e C or name O or name CB )) or resid 1012 through 1013 or (resid 1014 through 10 \ 17 and (name N or name CA or name C or name O or name CB )) or resid 1018 or (re \ sid 1019 through 1020 and (name N or name CA or name C or name O or name CB )) o \ r resid 1021 through 1029 or (resid 1030 through 1031 and (name N or name CA or \ name C or name O or name CB )) or resid 1032 through 1033 or (resid 1034 and (na \ me N or name CA or name C or name O or name CB )) or resid 1035 through 1044 or \ (resid 1045 and (name N or name CA or name C or name O or name CB )) or resid 10 \ 46 through 1074 or (resid 1075 and (name N or name CA or name C or name O or nam \ e CB )) or resid 1076 through 1080 or (resid 1081 and (name N or name CA or name \ C or name O or name CB )) or resid 1082 through 1083 or (resid 1084 and (name N \ or name CA or name C or name O or name CB )) or resid 1085 or (resid 1086 throu \ gh 1089 and (name N or name CA or name C or name O or name CB )) or resid 1090 t \ hrough 1099 or (resid 1100 through 1104 and (name N or name CA or name C or name \ O or name CB )) or resid 1105 through 1110 or (resid 1111 and (name N or name C \ A or name C or name O or name CB )) or resid 1112 or (resid 1113 through 1116 an \ d (name N or name CA or name C or name O or name CB )) or resid 1117 through 111 \ 8 or (resid 1119 through 1120 and (name N or name CA or name C or name O or name \ CB )) or resid 1121 through 1136 or (resid 1137 through 1138 and (name N or nam \ e CA or name C or name O or name CB )) or resid 1139 through 1308)) } ncs_group { reference = chain 'F' selection = chain 'G' selection = chain 'H' selection = chain 'I' selection = chain 'J' selection = chain 'K' selection = chain 'L' selection = chain 'N' selection = chain 'O' selection = chain 'P' selection = chain 'Q' selection = chain 'R' selection = chain 'S' selection = chain 'T' selection = chain 'U' } 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: 8.480 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: 0.400 Check model and map are aligned: 0.080 Set scattering table: 0.060 Process input model: 21.950 Find NCS groups from input model: 0.530 Set up NCS constraints: 0.050 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:1.280 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 32.860 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8107 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 : 0.008 0.195 24280 Z= 0.345 Angle : 1.222 42.420 33310 Z= 0.609 Chirality : 0.084 2.833 4097 Planarity : 0.010 0.299 4250 Dihedral : 12.735 89.975 9001 Min Nonbonded Distance : 2.008 Molprobity Statistics. All-atom Clashscore : 12.19 Ramachandran Plot: Outliers : 0.77 % Allowed : 5.56 % Favored : 93.66 % Rotamer: Outliers : 1.09 % Allowed : 3.58 % Favored : 95.33 % Cbeta Deviations : 0.03 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -1.85 (0.14), residues: 3109 helix: -0.06 (0.20), residues: 643 sheet: -0.83 (0.19), residues: 673 loop : -1.89 (0.14), residues: 1793 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.028 0.001 ARG D 63 TYR 0.042 0.003 TYR E 35 PHE 0.024 0.002 PHE A 490 TRP 0.024 0.002 TRP B 886 HIS 0.011 0.002 HIS E 100 Details of bonding type rmsd covalent geometry : bond 0.00725 (24187) covalent geometry : angle 0.98874 (33068) SS BOND : bond 0.00702 ( 37) SS BOND : angle 2.23079 ( 74) hydrogen bonds : bond 0.13854 ( 989) hydrogen bonds : angle 7.84524 ( 2721) link_BETA1-4 : bond 0.05411 ( 15) link_BETA1-4 : angle 15.93352 ( 45) link_NAG-ASN : bond 0.03631 ( 41) link_NAG-ASN : angle 6.73741 ( 123) *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6218 Ramachandran restraints generated. 3109 Oldfield, 0 Emsley, 3109 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6218 Ramachandran restraints generated. 3109 Oldfield, 0 Emsley, 3109 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 204 residues out of total 2782 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 25 poor density : 179 time to evaluate : 0.856 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 342 PHE cc_start: 0.8698 (m-10) cc_final: 0.8169 (m-80) REVERT: B 394 ASN cc_start: 0.7739 (m-40) cc_final: 0.7379 (m-40) REVERT: C 229 LEU cc_start: 0.9183 (mp) cc_final: 0.8939 (tp) REVERT: C 505 TYR cc_start: 0.8824 (m-80) cc_final: 0.8472 (t80) REVERT: D 41 LEU cc_start: 0.6851 (OUTLIER) cc_final: 0.6569 (tp) REVERT: D 75 LEU cc_start: 0.5569 (tp) cc_final: 0.5121 (tp) outliers start: 25 outliers final: 5 residues processed: 203 average time/residue: 0.1353 time to fit residues: 43.8857 Evaluate side-chains 81 residues out of total 2782 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 6 poor density : 75 time to evaluate : 0.826 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 708 SER Chi-restraints excluded: chain C residue 525 CYS Chi-restraints excluded: chain C residue 1129 VAL Chi-restraints excluded: chain E residue 120 ASP Chi-restraints excluded: chain D residue 16 GLN Chi-restraints excluded: chain D residue 41 LEU Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 318 random chunks: chunk 197 optimal weight: 10.0000 chunk 215 optimal weight: 9.9990 chunk 20 optimal weight: 9.9990 chunk 132 optimal weight: 20.0000 chunk 261 optimal weight: 5.9990 chunk 248 optimal weight: 7.9990 chunk 207 optimal weight: 10.0000 chunk 155 optimal weight: 6.9990 chunk 244 optimal weight: 1.9990 chunk 183 optimal weight: 0.9990 chunk 298 optimal weight: 9.9990 overall best weight: 4.7990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 207 HIS A 493 GLN A 501 ASN A 542 ASN ** A 563 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 644 GLN A 755 GLN A 901 GLN A 907 ASN A 965 GLN ** A1101 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 66 HIS B 207 HIS B 542 ASN B 544 ASN B 564 GLN B 644 GLN B 655 HIS B 901 GLN B 954 GLN B 955 ASN ** B 957 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 965 GLN ** B1010 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 30 ASN C 66 HIS C 271 GLN C 388 ASN C 536 ASN C 606 ASN C 644 GLN C 658 ASN C 751 ASN C 755 GLN C 965 GLN C1101 HIS C1113 GLN E 100 HIS D 33 HIS Total number of N/Q/H flips: 35 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3718 r_free = 0.3718 target = 0.079445 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 43)----------------| | r_work = 0.3051 r_free = 0.3051 target = 0.054434 restraints weight = 119301.843| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 31)----------------| | r_work = 0.3126 r_free = 0.3126 target = 0.056051 restraints weight = 69793.046| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 30)----------------| | r_work = 0.3119 r_free = 0.3119 target = 0.056104 restraints weight = 42974.993| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 30)----------------| | r_work = 0.3126 r_free = 0.3126 target = 0.056335 restraints weight = 32100.568| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 25)----------------| | r_work = 0.3129 r_free = 0.3129 target = 0.056412 restraints weight = 32289.372| |-----------------------------------------------------------------------------| r_work (final): 0.3096 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8227 moved from start: 0.1749 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.080 24280 Z= 0.295 Angle : 0.838 21.796 33310 Z= 0.416 Chirality : 0.053 1.038 4097 Planarity : 0.005 0.046 4250 Dihedral : 8.694 59.953 4519 Min Nonbonded Distance : 2.348 Molprobity Statistics. All-atom Clashscore : 7.32 Ramachandran Plot: Outliers : 0.16 % Allowed : 4.44 % Favored : 95.40 % Rotamer: Outliers : 1.88 % Allowed : 8.38 % Favored : 89.75 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -1.19 (0.14), residues: 3109 helix: 1.22 (0.20), residues: 652 sheet: -0.63 (0.19), residues: 697 loop : -1.70 (0.14), residues: 1760 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.005 0.001 ARG B 765 TYR 0.025 0.002 TYR B 904 PHE 0.025 0.002 PHE A 490 TRP 0.033 0.002 TRP E 122 HIS 0.006 0.001 HIS A1064 Details of bonding type rmsd covalent geometry : bond 0.00665 (24187) covalent geometry : angle 0.80547 (33068) SS BOND : bond 0.00552 ( 37) SS BOND : angle 1.50560 ( 74) hydrogen bonds : bond 0.06603 ( 989) hydrogen bonds : angle 6.27065 ( 2721) link_BETA1-4 : bond 0.00476 ( 15) link_BETA1-4 : angle 2.53186 ( 45) link_NAG-ASN : bond 0.00746 ( 41) link_NAG-ASN : angle 3.44457 ( 123) *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6218 Ramachandran restraints generated. 3109 Oldfield, 0 Emsley, 3109 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6218 Ramachandran restraints generated. 3109 Oldfield, 0 Emsley, 3109 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 122 residues out of total 2782 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 43 poor density : 79 time to evaluate : 0.831 Fit side-chains REVERT: A 964 LYS cc_start: 0.9123 (tppt) cc_final: 0.8808 (tppt) REVERT: A 1002 GLN cc_start: 0.8213 (tm-30) cc_final: 0.7988 (tm-30) REVERT: A 1031 GLU cc_start: 0.8358 (OUTLIER) cc_final: 0.7700 (mp0) REVERT: B 1005 GLN cc_start: 0.8374 (tm-30) cc_final: 0.8151 (tm-30) REVERT: C 229 LEU cc_start: 0.9279 (mp) cc_final: 0.9037 (tp) REVERT: C 505 TYR cc_start: 0.8975 (m-80) cc_final: 0.8542 (t80) REVERT: C 658 ASN cc_start: 0.8414 (OUTLIER) cc_final: 0.8001 (p0) REVERT: C 740 MET cc_start: 0.8750 (mmm) cc_final: 0.8312 (tpt) REVERT: E 113 ARG cc_start: 0.5631 (ttt180) cc_final: 0.5117 (ttt90) REVERT: E 120 ASP cc_start: 0.6596 (OUTLIER) cc_final: 0.5667 (t0) outliers start: 43 outliers final: 18 residues processed: 120 average time/residue: 0.1359 time to fit residues: 27.5680 Evaluate side-chains 89 residues out of total 2782 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 21 poor density : 68 time to evaluate : 0.893 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 101 ILE Chi-restraints excluded: chain A residue 656 VAL Chi-restraints excluded: chain A residue 739 THR Chi-restraints excluded: chain A residue 773 GLU Chi-restraints excluded: chain A residue 959 LEU Chi-restraints excluded: chain A residue 1031 GLU Chi-restraints excluded: chain B residue 429 PHE Chi-restraints excluded: chain B residue 934 ILE Chi-restraints excluded: chain B residue 1132 ILE Chi-restraints excluded: chain C residue 54 LEU Chi-restraints excluded: chain C residue 524 VAL Chi-restraints excluded: chain C residue 525 CYS Chi-restraints excluded: chain C residue 658 ASN Chi-restraints excluded: chain C residue 909 ILE Chi-restraints excluded: chain C residue 959 LEU Chi-restraints excluded: chain C residue 1129 VAL Chi-restraints excluded: chain E residue 2 VAL Chi-restraints excluded: chain E residue 12 VAL Chi-restraints excluded: chain E residue 82 LEU Chi-restraints excluded: chain E residue 101 VAL Chi-restraints excluded: chain E residue 120 ASP Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 318 random chunks: chunk 263 optimal weight: 3.9990 chunk 276 optimal weight: 1.9990 chunk 87 optimal weight: 3.9990 chunk 103 optimal weight: 3.9990 chunk 83 optimal weight: 4.9990 chunk 130 optimal weight: 8.9990 chunk 292 optimal weight: 8.9990 chunk 290 optimal weight: 3.9990 chunk 119 optimal weight: 4.9990 chunk 49 optimal weight: 0.7980 chunk 102 optimal weight: 6.9990 overall best weight: 2.9588 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 563 GLN A 913 GLN ** A1101 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1010 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 30 ASN C 935 GLN C1005 GLN Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3725 r_free = 0.3725 target = 0.079726 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 42)----------------| | r_work = 0.3059 r_free = 0.3059 target = 0.054796 restraints weight = 119522.920| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 38)----------------| | r_work = 0.3133 r_free = 0.3133 target = 0.056509 restraints weight = 69698.977| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 34)----------------| | r_work = 0.3110 r_free = 0.3110 target = 0.055970 restraints weight = 42795.948| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 26)----------------| | r_work = 0.3116 r_free = 0.3116 target = 0.056134 restraints weight = 40976.708| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 23)----------------| | r_work = 0.3119 r_free = 0.3119 target = 0.056243 restraints weight = 37124.661| |-----------------------------------------------------------------------------| r_work (final): 0.3077 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8255 moved from start: 0.2260 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.075 24280 Z= 0.196 Angle : 0.703 19.929 33310 Z= 0.350 Chirality : 0.048 0.756 4097 Planarity : 0.004 0.054 4250 Dihedral : 7.866 59.381 4513 Min Nonbonded Distance : 2.381 Molprobity Statistics. All-atom Clashscore : 6.11 Ramachandran Plot: Outliers : 0.16 % Allowed : 4.63 % Favored : 95.21 % Rotamer: Outliers : 1.92 % Allowed : 10.34 % Favored : 87.74 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -0.88 (0.15), residues: 3109 helix: 1.60 (0.20), residues: 668 sheet: -0.44 (0.18), residues: 721 loop : -1.60 (0.14), residues: 1720 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.006 0.000 ARG B 765 TYR 0.034 0.002 TYR B 904 PHE 0.018 0.001 PHE A 490 TRP 0.018 0.002 TRP B 886 HIS 0.004 0.001 HIS A1064 Details of bonding type rmsd covalent geometry : bond 0.00441 (24187) covalent geometry : angle 0.67108 (33068) SS BOND : bond 0.00421 ( 37) SS BOND : angle 1.62945 ( 74) hydrogen bonds : bond 0.05784 ( 989) hydrogen bonds : angle 5.74438 ( 2721) link_BETA1-4 : bond 0.00349 ( 15) link_BETA1-4 : angle 2.23574 ( 45) link_NAG-ASN : bond 0.00569 ( 41) link_NAG-ASN : angle 3.06440 ( 123) *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6218 Ramachandran restraints generated. 3109 Oldfield, 0 Emsley, 3109 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6218 Ramachandran restraints generated. 3109 Oldfield, 0 Emsley, 3109 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 114 residues out of total 2782 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 44 poor density : 70 time to evaluate : 0.679 Fit side-chains revert: symmetry clash REVERT: A 979 ASP cc_start: 0.9197 (m-30) cc_final: 0.8777 (t70) REVERT: A 1002 GLN cc_start: 0.8223 (tm-30) cc_final: 0.7901 (tm-30) REVERT: A 1031 GLU cc_start: 0.8288 (OUTLIER) cc_final: 0.7469 (mt-10) REVERT: B 400 PHE cc_start: 0.8855 (p90) cc_final: 0.8296 (p90) REVERT: B 1005 GLN cc_start: 0.8339 (tm-30) cc_final: 0.8028 (tm-30) REVERT: C 229 LEU cc_start: 0.9305 (mp) cc_final: 0.9054 (tp) REVERT: C 505 TYR cc_start: 0.8951 (m-80) cc_final: 0.8475 (t80) REVERT: C 740 MET cc_start: 0.8746 (mmm) cc_final: 0.8365 (tpt) REVERT: E 113 ARG cc_start: 0.5596 (ttt180) cc_final: 0.5053 (ttt90) REVERT: E 120 ASP cc_start: 0.6562 (OUTLIER) cc_final: 0.5736 (t0) outliers start: 44 outliers final: 24 residues processed: 110 average time/residue: 0.1230 time to fit residues: 23.5800 Evaluate side-chains 89 residues out of total 2782 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 26 poor density : 63 time to evaluate : 0.643 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 480 CYS Chi-restraints excluded: chain A residue 656 VAL Chi-restraints excluded: chain A residue 739 THR Chi-restraints excluded: chain A residue 752 LEU Chi-restraints excluded: chain A residue 934 ILE Chi-restraints excluded: chain A residue 959 LEU Chi-restraints excluded: chain A residue 976 VAL Chi-restraints excluded: chain A residue 1031 GLU Chi-restraints excluded: chain A residue 1114 ILE Chi-restraints excluded: chain A residue 1122 VAL Chi-restraints excluded: chain B residue 350 VAL Chi-restraints excluded: chain B residue 429 PHE Chi-restraints excluded: chain C residue 36 VAL Chi-restraints excluded: chain C residue 336 CYS Chi-restraints excluded: chain C residue 350 VAL Chi-restraints excluded: chain C residue 392 PHE Chi-restraints excluded: chain C residue 429 PHE Chi-restraints excluded: chain C residue 525 CYS Chi-restraints excluded: chain C residue 959 LEU Chi-restraints excluded: chain C residue 1077 THR Chi-restraints excluded: chain C residue 1129 VAL Chi-restraints excluded: chain E residue 2 VAL Chi-restraints excluded: chain E residue 12 VAL Chi-restraints excluded: chain E residue 82 LEU Chi-restraints excluded: chain E residue 101 VAL Chi-restraints excluded: chain E residue 120 ASP Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 318 random chunks: chunk 279 optimal weight: 5.9990 chunk 281 optimal weight: 3.9990 chunk 15 optimal weight: 1.9990 chunk 156 optimal weight: 3.9990 chunk 243 optimal weight: 0.6980 chunk 58 optimal weight: 6.9990 chunk 270 optimal weight: 4.9990 chunk 207 optimal weight: 20.0000 chunk 129 optimal weight: 7.9990 chunk 193 optimal weight: 0.8980 chunk 210 optimal weight: 5.9990 overall best weight: 2.3186 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 751 ASN A 965 GLN A1101 HIS B 207 HIS C1005 GLN Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3724 r_free = 0.3724 target = 0.079778 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 41)----------------| | r_work = 0.3056 r_free = 0.3056 target = 0.054580 restraints weight = 119555.364| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 35)----------------| | r_work = 0.3128 r_free = 0.3128 target = 0.056120 restraints weight = 70255.802| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 33)----------------| | r_work = 0.3121 r_free = 0.3121 target = 0.056227 restraints weight = 43433.892| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 28)----------------| | r_work = 0.3129 r_free = 0.3129 target = 0.056399 restraints weight = 33319.453| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 26)----------------| | r_work = 0.3135 r_free = 0.3135 target = 0.056559 restraints weight = 31968.443| |-----------------------------------------------------------------------------| r_work (final): 0.3103 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8228 moved from start: 0.2620 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.067 24280 Z= 0.161 Angle : 0.647 18.263 33310 Z= 0.319 Chirality : 0.047 0.685 4097 Planarity : 0.004 0.042 4250 Dihedral : 7.416 59.811 4513 Min Nonbonded Distance : 2.385 Molprobity Statistics. All-atom Clashscore : 5.97 Ramachandran Plot: Outliers : 0.13 % Allowed : 4.25 % Favored : 95.63 % Rotamer: Outliers : 2.36 % Allowed : 11.47 % Favored : 86.17 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -0.66 (0.15), residues: 3109 helix: 1.83 (0.21), residues: 658 sheet: -0.33 (0.19), residues: 718 loop : -1.44 (0.14), residues: 1733 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.003 0.000 ARG B 765 TYR 0.041 0.001 TYR B 904 PHE 0.013 0.001 PHE A 490 TRP 0.021 0.002 TRP B 886 HIS 0.003 0.001 HIS A1064 Details of bonding type rmsd covalent geometry : bond 0.00363 (24187) covalent geometry : angle 0.61989 (33068) SS BOND : bond 0.00551 ( 37) SS BOND : angle 1.41557 ( 74) hydrogen bonds : bond 0.05209 ( 989) hydrogen bonds : angle 5.42289 ( 2721) link_BETA1-4 : bond 0.00319 ( 15) link_BETA1-4 : angle 1.82652 ( 45) link_NAG-ASN : bond 0.00457 ( 41) link_NAG-ASN : angle 2.74719 ( 123) *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6218 Ramachandran restraints generated. 3109 Oldfield, 0 Emsley, 3109 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6218 Ramachandran restraints generated. 3109 Oldfield, 0 Emsley, 3109 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 130 residues out of total 2782 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 54 poor density : 76 time to evaluate : 0.848 Fit side-chains revert: symmetry clash REVERT: A 979 ASP cc_start: 0.9176 (m-30) cc_final: 0.8817 (t70) REVERT: A 1002 GLN cc_start: 0.8344 (tm-30) cc_final: 0.7986 (tm-30) REVERT: A 1031 GLU cc_start: 0.8196 (OUTLIER) cc_final: 0.7368 (mt-10) REVERT: B 400 PHE cc_start: 0.8843 (p90) cc_final: 0.8302 (p90) REVERT: B 1005 GLN cc_start: 0.8358 (tm-30) cc_final: 0.8018 (tm-30) REVERT: C 229 LEU cc_start: 0.9332 (mp) cc_final: 0.9073 (tp) REVERT: C 505 TYR cc_start: 0.8937 (m-80) cc_final: 0.8476 (t80) REVERT: C 740 MET cc_start: 0.8692 (mmm) cc_final: 0.8431 (tpp) REVERT: E 120 ASP cc_start: 0.5984 (OUTLIER) cc_final: 0.5462 (t0) outliers start: 54 outliers final: 31 residues processed: 123 average time/residue: 0.1296 time to fit residues: 27.4497 Evaluate side-chains 100 residues out of total 2782 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 33 poor density : 67 time to evaluate : 0.908 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 29 THR Chi-restraints excluded: chain A residue 101 ILE Chi-restraints excluded: chain A residue 547 THR Chi-restraints excluded: chain A residue 645 THR Chi-restraints excluded: chain A residue 656 VAL Chi-restraints excluded: chain A residue 739 THR Chi-restraints excluded: chain A residue 791 THR Chi-restraints excluded: chain A residue 934 ILE Chi-restraints excluded: chain A residue 959 LEU Chi-restraints excluded: chain A residue 976 VAL Chi-restraints excluded: chain A residue 1031 GLU Chi-restraints excluded: chain A residue 1114 ILE Chi-restraints excluded: chain B residue 429 PHE Chi-restraints excluded: chain B residue 1132 ILE Chi-restraints excluded: chain C residue 29 THR Chi-restraints excluded: chain C residue 36 VAL Chi-restraints excluded: chain C residue 54 LEU Chi-restraints excluded: chain C residue 189 LEU Chi-restraints excluded: chain C residue 336 CYS Chi-restraints excluded: chain C residue 350 VAL Chi-restraints excluded: chain C residue 392 PHE Chi-restraints excluded: chain C residue 429 PHE Chi-restraints excluded: chain C residue 511 VAL Chi-restraints excluded: chain C residue 525 CYS Chi-restraints excluded: chain C residue 909 ILE Chi-restraints excluded: chain C residue 959 LEU Chi-restraints excluded: chain C residue 1129 VAL Chi-restraints excluded: chain E residue 2 VAL Chi-restraints excluded: chain E residue 5 VAL Chi-restraints excluded: chain E residue 12 VAL Chi-restraints excluded: chain E residue 82 LEU Chi-restraints excluded: chain E residue 101 VAL Chi-restraints excluded: chain E residue 120 ASP Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 318 random chunks: chunk 83 optimal weight: 3.9990 chunk 240 optimal weight: 6.9990 chunk 212 optimal weight: 7.9990 chunk 220 optimal weight: 8.9990 chunk 137 optimal weight: 30.0000 chunk 223 optimal weight: 8.9990 chunk 186 optimal weight: 4.9990 chunk 295 optimal weight: 20.0000 chunk 175 optimal weight: 0.9990 chunk 195 optimal weight: 10.0000 chunk 12 optimal weight: 8.9990 overall best weight: 4.9990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 907 ASN A 913 GLN ** B 207 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1010 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 = 0.3677 r_free = 0.3677 target = 0.077853 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 45)----------------| | r_work = 0.2992 r_free = 0.2992 target = 0.052673 restraints weight = 121759.165| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 35)----------------| | r_work = 0.3063 r_free = 0.3063 target = 0.054091 restraints weight = 72102.217| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 30)----------------| | r_work = 0.3057 r_free = 0.3057 target = 0.054169 restraints weight = 45086.954| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 30)----------------| | r_work = 0.3068 r_free = 0.3068 target = 0.054494 restraints weight = 33781.639| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 28)----------------| | r_work = 0.3068 r_free = 0.3068 target = 0.054441 restraints weight = 33598.307| |-----------------------------------------------------------------------------| r_work (final): 0.3030 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8312 moved from start: 0.3077 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.078 24280 Z= 0.297 Angle : 0.759 17.743 33310 Z= 0.377 Chirality : 0.049 0.692 4097 Planarity : 0.004 0.043 4250 Dihedral : 7.680 58.235 4513 Min Nonbonded Distance : 2.342 Molprobity Statistics. All-atom Clashscore : 7.32 Ramachandran Plot: Outliers : 0.06 % Allowed : 5.50 % Favored : 94.44 % Rotamer: Outliers : 2.53 % Allowed : 12.96 % Favored : 84.51 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -0.95 (0.14), residues: 3109 helix: 1.44 (0.20), residues: 647 sheet: -0.44 (0.18), residues: 726 loop : -1.58 (0.14), residues: 1736 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.005 0.001 ARG B 466 TYR 0.053 0.002 TYR B 904 PHE 0.019 0.002 PHE B 238 TRP 0.023 0.002 TRP B 353 HIS 0.007 0.001 HIS A1064 Details of bonding type rmsd covalent geometry : bond 0.00675 (24187) covalent geometry : angle 0.73295 (33068) SS BOND : bond 0.00493 ( 37) SS BOND : angle 1.46173 ( 74) hydrogen bonds : bond 0.06207 ( 989) hydrogen bonds : angle 5.79588 ( 2721) link_BETA1-4 : bond 0.00402 ( 15) link_BETA1-4 : angle 1.84132 ( 45) link_NAG-ASN : bond 0.00728 ( 41) link_NAG-ASN : angle 2.98275 ( 123) *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6218 Ramachandran restraints generated. 3109 Oldfield, 0 Emsley, 3109 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6218 Ramachandran restraints generated. 3109 Oldfield, 0 Emsley, 3109 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 124 residues out of total 2782 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 58 poor density : 66 time to evaluate : 0.773 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 365 TYR cc_start: 0.8569 (m-10) cc_final: 0.8352 (m-10) REVERT: A 979 ASP cc_start: 0.9195 (m-30) cc_final: 0.8947 (t70) REVERT: A 1002 GLN cc_start: 0.8499 (tm-30) cc_final: 0.8048 (tm-30) REVERT: A 1031 GLU cc_start: 0.8241 (OUTLIER) cc_final: 0.7574 (mt-10) REVERT: B 400 PHE cc_start: 0.8869 (p90) cc_final: 0.8117 (p90) REVERT: B 1005 GLN cc_start: 0.8498 (tm-30) cc_final: 0.8151 (tm-30) REVERT: C 229 LEU cc_start: 0.9322 (mp) cc_final: 0.9112 (tp) REVERT: C 505 TYR cc_start: 0.8974 (m-80) cc_final: 0.8452 (t80) REVERT: E 120 ASP cc_start: 0.6904 (OUTLIER) cc_final: 0.6614 (t0) outliers start: 58 outliers final: 41 residues processed: 121 average time/residue: 0.1156 time to fit residues: 24.5394 Evaluate side-chains 104 residues out of total 2782 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 43 poor density : 61 time to evaluate : 0.838 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 29 THR Chi-restraints excluded: chain A residue 101 ILE Chi-restraints excluded: chain A residue 127 VAL Chi-restraints excluded: chain A residue 547 THR Chi-restraints excluded: chain A residue 610 VAL Chi-restraints excluded: chain A residue 645 THR Chi-restraints excluded: chain A residue 739 THR Chi-restraints excluded: chain A residue 791 THR Chi-restraints excluded: chain A residue 896 ILE Chi-restraints excluded: chain A residue 909 ILE Chi-restraints excluded: chain A residue 934 ILE Chi-restraints excluded: chain A residue 959 LEU Chi-restraints excluded: chain A residue 976 VAL Chi-restraints excluded: chain A residue 1031 GLU Chi-restraints excluded: chain A residue 1114 ILE Chi-restraints excluded: chain A residue 1122 VAL Chi-restraints excluded: chain B residue 350 VAL Chi-restraints excluded: chain B residue 395 VAL Chi-restraints excluded: chain B residue 429 PHE Chi-restraints excluded: chain B residue 588 THR Chi-restraints excluded: chain B residue 617 CYS Chi-restraints excluded: chain B residue 738 CYS Chi-restraints excluded: chain B residue 1105 THR Chi-restraints excluded: chain B residue 1132 ILE Chi-restraints excluded: chain C residue 54 LEU Chi-restraints excluded: chain C residue 189 LEU Chi-restraints excluded: chain C residue 299 THR Chi-restraints excluded: chain C residue 336 CYS Chi-restraints excluded: chain C residue 350 VAL Chi-restraints excluded: chain C residue 429 PHE Chi-restraints excluded: chain C residue 511 VAL Chi-restraints excluded: chain C residue 525 CYS Chi-restraints excluded: chain C residue 778 THR Chi-restraints excluded: chain C residue 909 ILE Chi-restraints excluded: chain C residue 959 LEU Chi-restraints excluded: chain C residue 1018 ILE Chi-restraints excluded: chain C residue 1129 VAL Chi-restraints excluded: chain E residue 2 VAL Chi-restraints excluded: chain E residue 5 VAL Chi-restraints excluded: chain E residue 12 VAL Chi-restraints excluded: chain E residue 82 LEU Chi-restraints excluded: chain E residue 101 VAL Chi-restraints excluded: chain E residue 120 ASP Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 318 random chunks: chunk 301 optimal weight: 9.9990 chunk 298 optimal weight: 8.9990 chunk 38 optimal weight: 0.5980 chunk 50 optimal weight: 4.9990 chunk 61 optimal weight: 1.9990 chunk 283 optimal weight: 3.9990 chunk 70 optimal weight: 1.9990 chunk 115 optimal weight: 0.9980 chunk 94 optimal weight: 7.9990 chunk 43 optimal weight: 6.9990 chunk 218 optimal weight: 3.9990 overall best weight: 1.9186 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C1005 GLN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3713 r_free = 0.3713 target = 0.079245 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 39)----------------| | r_work = 0.3044 r_free = 0.3044 target = 0.054174 restraints weight = 118731.936| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 33)----------------| | r_work = 0.3105 r_free = 0.3105 target = 0.055582 restraints weight = 70324.111| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 32)----------------| | r_work = 0.3109 r_free = 0.3109 target = 0.055860 restraints weight = 41741.396| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 26)----------------| | r_work = 0.3118 r_free = 0.3118 target = 0.056149 restraints weight = 33158.088| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 26)----------------| | r_work = 0.3119 r_free = 0.3119 target = 0.056100 restraints weight = 31296.664| |-----------------------------------------------------------------------------| r_work (final): 0.3079 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8234 moved from start: 0.3191 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.041 24280 Z= 0.139 Angle : 0.625 17.788 33310 Z= 0.305 Chirality : 0.047 0.629 4097 Planarity : 0.004 0.044 4250 Dihedral : 7.260 58.116 4513 Min Nonbonded Distance : 2.391 Molprobity Statistics. All-atom Clashscore : 5.93 Ramachandran Plot: Outliers : 0.06 % Allowed : 4.31 % Favored : 95.63 % Rotamer: Outliers : 2.36 % Allowed : 14.09 % Favored : 83.55 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -0.58 (0.15), residues: 3109 helix: 1.94 (0.21), residues: 651 sheet: -0.19 (0.19), residues: 717 loop : -1.45 (0.14), residues: 1741 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.004 0.000 ARG E 102 TYR 0.044 0.001 TYR B 904 PHE 0.012 0.001 PHE B 429 TRP 0.015 0.002 TRP B 886 HIS 0.003 0.001 HIS C1088 Details of bonding type rmsd covalent geometry : bond 0.00308 (24187) covalent geometry : angle 0.60158 (33068) SS BOND : bond 0.00390 ( 37) SS BOND : angle 1.15473 ( 74) hydrogen bonds : bond 0.05139 ( 989) hydrogen bonds : angle 5.31178 ( 2721) link_BETA1-4 : bond 0.00319 ( 15) link_BETA1-4 : angle 1.56849 ( 45) link_NAG-ASN : bond 0.00430 ( 41) link_NAG-ASN : angle 2.61816 ( 123) *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6218 Ramachandran restraints generated. 3109 Oldfield, 0 Emsley, 3109 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6218 Ramachandran restraints generated. 3109 Oldfield, 0 Emsley, 3109 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 120 residues out of total 2782 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 54 poor density : 66 time to evaluate : 1.132 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 979 ASP cc_start: 0.9202 (m-30) cc_final: 0.8908 (t70) REVERT: A 1002 GLN cc_start: 0.8379 (tm-30) cc_final: 0.7954 (tm-30) REVERT: B 400 PHE cc_start: 0.8852 (p90) cc_final: 0.8380 (p90) REVERT: B 1005 GLN cc_start: 0.8423 (tm-30) cc_final: 0.8078 (tm-30) REVERT: C 229 LEU cc_start: 0.9340 (mp) cc_final: 0.9090 (tp) REVERT: E 113 ARG cc_start: 0.5198 (ttt180) cc_final: 0.4951 (ttt180) REVERT: E 120 ASP cc_start: 0.6483 (OUTLIER) cc_final: 0.6172 (t0) outliers start: 54 outliers final: 40 residues processed: 115 average time/residue: 0.1156 time to fit residues: 23.6820 Evaluate side-chains 105 residues out of total 2782 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 41 poor density : 64 time to evaluate : 0.788 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 29 THR Chi-restraints excluded: chain A residue 101 ILE Chi-restraints excluded: chain A residue 127 VAL Chi-restraints excluded: chain A residue 547 THR Chi-restraints excluded: chain A residue 610 VAL Chi-restraints excluded: chain A residue 645 THR Chi-restraints excluded: chain A residue 656 VAL Chi-restraints excluded: chain A residue 739 THR Chi-restraints excluded: chain A residue 934 ILE Chi-restraints excluded: chain A residue 959 LEU Chi-restraints excluded: chain A residue 976 VAL Chi-restraints excluded: chain A residue 1122 VAL Chi-restraints excluded: chain B residue 350 VAL Chi-restraints excluded: chain B residue 390 LEU Chi-restraints excluded: chain B residue 429 PHE Chi-restraints excluded: chain B residue 588 THR Chi-restraints excluded: chain B residue 615 VAL Chi-restraints excluded: chain B residue 617 CYS Chi-restraints excluded: chain B residue 738 CYS Chi-restraints excluded: chain B residue 1105 THR Chi-restraints excluded: chain B residue 1132 ILE Chi-restraints excluded: chain C residue 54 LEU Chi-restraints excluded: chain C residue 189 LEU Chi-restraints excluded: chain C residue 336 CYS Chi-restraints excluded: chain C residue 350 VAL Chi-restraints excluded: chain C residue 392 PHE Chi-restraints excluded: chain C residue 429 PHE Chi-restraints excluded: chain C residue 511 VAL Chi-restraints excluded: chain C residue 525 CYS Chi-restraints excluded: chain C residue 778 THR Chi-restraints excluded: chain C residue 882 ILE Chi-restraints excluded: chain C residue 909 ILE Chi-restraints excluded: chain C residue 959 LEU Chi-restraints excluded: chain C residue 1122 VAL Chi-restraints excluded: chain C residue 1129 VAL Chi-restraints excluded: chain E residue 2 VAL Chi-restraints excluded: chain E residue 5 VAL Chi-restraints excluded: chain E residue 12 VAL Chi-restraints excluded: chain E residue 82 LEU Chi-restraints excluded: chain E residue 101 VAL Chi-restraints excluded: chain E residue 120 ASP Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 318 random chunks: chunk 257 optimal weight: 4.9990 chunk 129 optimal weight: 6.9990 chunk 172 optimal weight: 3.9990 chunk 139 optimal weight: 10.0000 chunk 191 optimal weight: 9.9990 chunk 233 optimal weight: 30.0000 chunk 268 optimal weight: 5.9990 chunk 12 optimal weight: 3.9990 chunk 134 optimal weight: 20.0000 chunk 301 optimal weight: 3.9990 chunk 160 optimal weight: 9.9990 overall best weight: 4.5990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 207 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1010 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3676 r_free = 0.3676 target = 0.077718 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 35)----------------| | r_work = 0.2999 r_free = 0.2999 target = 0.052995 restraints weight = 121100.609| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 33)----------------| | r_work = 0.3058 r_free = 0.3058 target = 0.054103 restraints weight = 72831.026| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 29)----------------| | r_work = 0.3040 r_free = 0.3040 target = 0.053816 restraints weight = 49727.970| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 29)----------------| | r_work = 0.3051 r_free = 0.3051 target = 0.054117 restraints weight = 46217.235| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 24)----------------| | r_work = 0.3055 r_free = 0.3055 target = 0.054178 restraints weight = 39148.167| |-----------------------------------------------------------------------------| r_work (final): 0.3011 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8324 moved from start: 0.3441 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.061 24280 Z= 0.273 Angle : 0.716 17.248 33310 Z= 0.354 Chirality : 0.048 0.650 4097 Planarity : 0.004 0.048 4250 Dihedral : 7.497 59.651 4513 Min Nonbonded Distance : 2.355 Molprobity Statistics. All-atom Clashscore : 7.08 Ramachandran Plot: Outliers : 0.06 % Allowed : 5.56 % Favored : 94.37 % Rotamer: Outliers : 2.75 % Allowed : 14.53 % Favored : 82.72 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -0.79 (0.15), residues: 3109 helix: 1.66 (0.20), residues: 645 sheet: -0.30 (0.18), residues: 749 loop : -1.54 (0.14), residues: 1715 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.004 0.000 ARG A1039 TYR 0.048 0.002 TYR B 904 PHE 0.016 0.001 PHE C 377 TRP 0.013 0.001 TRP B 886 HIS 0.006 0.001 HIS B1064 Details of bonding type rmsd covalent geometry : bond 0.00618 (24187) covalent geometry : angle 0.69062 (33068) SS BOND : bond 0.00562 ( 37) SS BOND : angle 1.66699 ( 74) hydrogen bonds : bond 0.05879 ( 989) hydrogen bonds : angle 5.61811 ( 2721) link_BETA1-4 : bond 0.00308 ( 15) link_BETA1-4 : angle 1.63256 ( 45) link_NAG-ASN : bond 0.00661 ( 41) link_NAG-ASN : angle 2.83940 ( 123) *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6218 Ramachandran restraints generated. 3109 Oldfield, 0 Emsley, 3109 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6218 Ramachandran restraints generated. 3109 Oldfield, 0 Emsley, 3109 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 126 residues out of total 2782 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 63 poor density : 63 time to evaluate : 0.893 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 979 ASP cc_start: 0.9218 (m-30) cc_final: 0.8962 (t70) REVERT: A 1002 GLN cc_start: 0.8464 (tm-30) cc_final: 0.8066 (tm-30) REVERT: B 1005 GLN cc_start: 0.8499 (tm-30) cc_final: 0.8134 (tm-30) REVERT: C 229 LEU cc_start: 0.9345 (mp) cc_final: 0.9126 (tp) REVERT: C 740 MET cc_start: 0.8356 (tpt) cc_final: 0.8040 (tpp) REVERT: E 113 ARG cc_start: 0.5322 (ttt180) cc_final: 0.5102 (ttt180) REVERT: E 120 ASP cc_start: 0.6607 (OUTLIER) cc_final: 0.6256 (t0) outliers start: 63 outliers final: 47 residues processed: 121 average time/residue: 0.1159 time to fit residues: 25.1763 Evaluate side-chains 112 residues out of total 2782 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 48 poor density : 64 time to evaluate : 0.784 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 29 THR Chi-restraints excluded: chain A residue 47 VAL Chi-restraints excluded: chain A residue 101 ILE Chi-restraints excluded: chain A residue 127 VAL Chi-restraints excluded: chain A residue 547 THR Chi-restraints excluded: chain A residue 610 VAL Chi-restraints excluded: chain A residue 645 THR Chi-restraints excluded: chain A residue 739 THR Chi-restraints excluded: chain A residue 791 THR Chi-restraints excluded: chain A residue 878 LEU Chi-restraints excluded: chain A residue 909 ILE Chi-restraints excluded: chain A residue 934 ILE Chi-restraints excluded: chain A residue 959 LEU Chi-restraints excluded: chain A residue 976 VAL Chi-restraints excluded: chain A residue 1114 ILE Chi-restraints excluded: chain A residue 1122 VAL Chi-restraints excluded: chain B residue 350 VAL Chi-restraints excluded: chain B residue 390 LEU Chi-restraints excluded: chain B residue 395 VAL Chi-restraints excluded: chain B residue 429 PHE Chi-restraints excluded: chain B residue 588 THR Chi-restraints excluded: chain B residue 615 VAL Chi-restraints excluded: chain B residue 617 CYS Chi-restraints excluded: chain B residue 738 CYS Chi-restraints excluded: chain B residue 869 MET Chi-restraints excluded: chain B residue 1105 THR Chi-restraints excluded: chain B residue 1132 ILE Chi-restraints excluded: chain B residue 1141 LEU Chi-restraints excluded: chain C residue 54 LEU Chi-restraints excluded: chain C residue 189 LEU Chi-restraints excluded: chain C residue 336 CYS Chi-restraints excluded: chain C residue 350 VAL Chi-restraints excluded: chain C residue 429 PHE Chi-restraints excluded: chain C residue 511 VAL Chi-restraints excluded: chain C residue 525 CYS Chi-restraints excluded: chain C residue 559 PHE Chi-restraints excluded: chain C residue 778 THR Chi-restraints excluded: chain C residue 882 ILE Chi-restraints excluded: chain C residue 909 ILE Chi-restraints excluded: chain C residue 934 ILE Chi-restraints excluded: chain C residue 959 LEU Chi-restraints excluded: chain C residue 1122 VAL Chi-restraints excluded: chain C residue 1129 VAL Chi-restraints excluded: chain E residue 2 VAL Chi-restraints excluded: chain E residue 12 VAL Chi-restraints excluded: chain E residue 82 LEU Chi-restraints excluded: chain E residue 101 VAL Chi-restraints excluded: chain E residue 120 ASP Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 318 random chunks: chunk 17 optimal weight: 8.9990 chunk 156 optimal weight: 0.9990 chunk 232 optimal weight: 10.0000 chunk 104 optimal weight: 1.9990 chunk 239 optimal weight: 5.9990 chunk 111 optimal weight: 2.9990 chunk 243 optimal weight: 30.0000 chunk 162 optimal weight: 2.9990 chunk 200 optimal weight: 4.9990 chunk 52 optimal weight: 3.9990 chunk 58 optimal weight: 5.9990 overall best weight: 2.5990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 207 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C1005 GLN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3697 r_free = 0.3697 target = 0.078593 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 47)----------------| | r_work = 0.3021 r_free = 0.3021 target = 0.053500 restraints weight = 120080.920| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 30)----------------| | r_work = 0.3093 r_free = 0.3093 target = 0.054965 restraints weight = 70790.418| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 33)----------------| | r_work = 0.3081 r_free = 0.3081 target = 0.054904 restraints weight = 48338.164| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 30)----------------| | r_work = 0.3092 r_free = 0.3092 target = 0.055186 restraints weight = 34955.063| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 25)----------------| | r_work = 0.3096 r_free = 0.3096 target = 0.055305 restraints weight = 33460.836| |-----------------------------------------------------------------------------| r_work (final): 0.3054 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8269 moved from start: 0.3562 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.046 24280 Z= 0.167 Angle : 0.625 17.182 33310 Z= 0.306 Chirality : 0.046 0.606 4097 Planarity : 0.004 0.049 4250 Dihedral : 7.203 59.417 4513 Min Nonbonded Distance : 2.387 Molprobity Statistics. All-atom Clashscore : 6.17 Ramachandran Plot: Outliers : 0.03 % Allowed : 4.79 % Favored : 95.18 % Rotamer: Outliers : 2.40 % Allowed : 14.97 % Favored : 82.64 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -0.58 (0.15), residues: 3109 helix: 1.98 (0.21), residues: 645 sheet: -0.16 (0.19), residues: 729 loop : -1.47 (0.14), residues: 1735 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.005 0.000 ARG E 102 TYR 0.036 0.001 TYR B 904 PHE 0.011 0.001 PHE C 377 TRP 0.010 0.001 TRP B 64 HIS 0.004 0.001 HIS C1088 Details of bonding type rmsd covalent geometry : bond 0.00377 (24187) covalent geometry : angle 0.60221 (33068) SS BOND : bond 0.00349 ( 37) SS BOND : angle 1.27071 ( 74) hydrogen bonds : bond 0.05166 ( 989) hydrogen bonds : angle 5.29078 ( 2721) link_BETA1-4 : bond 0.00259 ( 15) link_BETA1-4 : angle 1.46583 ( 45) link_NAG-ASN : bond 0.00447 ( 41) link_NAG-ASN : angle 2.55153 ( 123) *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6218 Ramachandran restraints generated. 3109 Oldfield, 0 Emsley, 3109 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6218 Ramachandran restraints generated. 3109 Oldfield, 0 Emsley, 3109 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 124 residues out of total 2782 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 55 poor density : 69 time to evaluate : 0.862 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 979 ASP cc_start: 0.9186 (m-30) cc_final: 0.8898 (t70) REVERT: A 1002 GLN cc_start: 0.8406 (tm-30) cc_final: 0.7981 (tm-30) REVERT: B 1005 GLN cc_start: 0.8436 (tm-30) cc_final: 0.8059 (tm-30) REVERT: C 229 LEU cc_start: 0.9367 (mp) cc_final: 0.9124 (tp) REVERT: C 740 MET cc_start: 0.8385 (tpt) cc_final: 0.8034 (tpp) REVERT: E 113 ARG cc_start: 0.5370 (ttt180) cc_final: 0.5153 (ttt180) REVERT: E 120 ASP cc_start: 0.6523 (OUTLIER) cc_final: 0.6192 (t0) outliers start: 55 outliers final: 44 residues processed: 118 average time/residue: 0.1145 time to fit residues: 24.2579 Evaluate side-chains 112 residues out of total 2782 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 45 poor density : 67 time to evaluate : 0.823 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 29 THR Chi-restraints excluded: chain A residue 47 VAL Chi-restraints excluded: chain A residue 101 ILE Chi-restraints excluded: chain A residue 127 VAL Chi-restraints excluded: chain A residue 547 THR Chi-restraints excluded: chain A residue 610 VAL Chi-restraints excluded: chain A residue 645 THR Chi-restraints excluded: chain A residue 656 VAL Chi-restraints excluded: chain A residue 739 THR Chi-restraints excluded: chain A residue 791 THR Chi-restraints excluded: chain A residue 882 ILE Chi-restraints excluded: chain A residue 896 ILE Chi-restraints excluded: chain A residue 934 ILE Chi-restraints excluded: chain A residue 959 LEU Chi-restraints excluded: chain A residue 976 VAL Chi-restraints excluded: chain A residue 1122 VAL Chi-restraints excluded: chain B residue 350 VAL Chi-restraints excluded: chain B residue 390 LEU Chi-restraints excluded: chain B residue 395 VAL Chi-restraints excluded: chain B residue 429 PHE Chi-restraints excluded: chain B residue 588 THR Chi-restraints excluded: chain B residue 615 VAL Chi-restraints excluded: chain B residue 617 CYS Chi-restraints excluded: chain B residue 738 CYS Chi-restraints excluded: chain B residue 1105 THR Chi-restraints excluded: chain B residue 1132 ILE Chi-restraints excluded: chain B residue 1141 LEU Chi-restraints excluded: chain C residue 54 LEU Chi-restraints excluded: chain C residue 189 LEU Chi-restraints excluded: chain C residue 336 CYS Chi-restraints excluded: chain C residue 350 VAL Chi-restraints excluded: chain C residue 429 PHE Chi-restraints excluded: chain C residue 511 VAL Chi-restraints excluded: chain C residue 525 CYS Chi-restraints excluded: chain C residue 778 THR Chi-restraints excluded: chain C residue 882 ILE Chi-restraints excluded: chain C residue 909 ILE Chi-restraints excluded: chain C residue 959 LEU Chi-restraints excluded: chain C residue 1122 VAL Chi-restraints excluded: chain C residue 1129 VAL Chi-restraints excluded: chain E residue 2 VAL Chi-restraints excluded: chain E residue 12 VAL Chi-restraints excluded: chain E residue 101 VAL Chi-restraints excluded: chain E residue 120 ASP Chi-restraints excluded: chain E residue 131 SER Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 318 random chunks: chunk 90 optimal weight: 8.9990 chunk 16 optimal weight: 5.9990 chunk 82 optimal weight: 5.9990 chunk 150 optimal weight: 10.0000 chunk 75 optimal weight: 4.9990 chunk 10 optimal weight: 8.9990 chunk 130 optimal weight: 10.0000 chunk 304 optimal weight: 30.0000 chunk 104 optimal weight: 1.9990 chunk 298 optimal weight: 30.0000 chunk 191 optimal weight: 10.0000 overall best weight: 5.5990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 207 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1010 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3656 r_free = 0.3656 target = 0.076881 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 45)----------------| | r_work = 0.2965 r_free = 0.2965 target = 0.051858 restraints weight = 122735.107| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 39)----------------| | r_work = 0.3036 r_free = 0.3036 target = 0.053266 restraints weight = 72685.790| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 30)----------------| | r_work = 0.3033 r_free = 0.3033 target = 0.053428 restraints weight = 42653.847| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 26)----------------| | r_work = 0.3039 r_free = 0.3039 target = 0.053606 restraints weight = 33668.197| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 26)----------------| | r_work = 0.3040 r_free = 0.3040 target = 0.053576 restraints weight = 33652.642| |-----------------------------------------------------------------------------| r_work (final): 0.3002 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8350 moved from start: 0.3830 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.076 24280 Z= 0.331 Angle : 0.770 17.082 33310 Z= 0.381 Chirality : 0.049 0.660 4097 Planarity : 0.004 0.045 4250 Dihedral : 7.611 59.973 4513 Min Nonbonded Distance : 2.367 Molprobity Statistics. All-atom Clashscore : 8.31 Ramachandran Plot: Outliers : 0.03 % Allowed : 6.43 % Favored : 93.53 % Rotamer: Outliers : 2.57 % Allowed : 15.10 % Favored : 82.33 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -0.95 (0.14), residues: 3109 helix: 1.32 (0.20), residues: 659 sheet: -0.31 (0.19), residues: 739 loop : -1.63 (0.14), residues: 1711 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.005 0.001 ARG B 237 TYR 0.047 0.002 TYR B 904 PHE 0.046 0.002 PHE B 238 TRP 0.015 0.002 TRP E 122 HIS 0.006 0.001 HIS A1064 Details of bonding type rmsd covalent geometry : bond 0.00746 (24187) covalent geometry : angle 0.74688 (33068) SS BOND : bond 0.00544 ( 37) SS BOND : angle 1.50353 ( 74) hydrogen bonds : bond 0.06239 ( 989) hydrogen bonds : angle 5.80284 ( 2721) link_BETA1-4 : bond 0.00351 ( 15) link_BETA1-4 : angle 1.62398 ( 45) link_NAG-ASN : bond 0.00785 ( 41) link_NAG-ASN : angle 2.88630 ( 123) *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6218 Ramachandran restraints generated. 3109 Oldfield, 0 Emsley, 3109 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6218 Ramachandran restraints generated. 3109 Oldfield, 0 Emsley, 3109 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 126 residues out of total 2782 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 59 poor density : 67 time to evaluate : 0.746 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 365 TYR cc_start: 0.8491 (m-10) cc_final: 0.8164 (m-10) REVERT: A 1002 GLN cc_start: 0.8518 (tm-30) cc_final: 0.8052 (tm-30) REVERT: A 1141 LEU cc_start: 0.9337 (OUTLIER) cc_final: 0.9045 (pp) REVERT: B 1005 GLN cc_start: 0.8474 (tm-30) cc_final: 0.8146 (tm-30) REVERT: C 229 LEU cc_start: 0.9347 (mp) cc_final: 0.9127 (tp) REVERT: C 740 MET cc_start: 0.8296 (tpt) cc_final: 0.7981 (tpp) REVERT: E 120 ASP cc_start: 0.6504 (OUTLIER) cc_final: 0.6159 (t0) outliers start: 59 outliers final: 48 residues processed: 121 average time/residue: 0.1265 time to fit residues: 26.8828 Evaluate side-chains 114 residues out of total 2782 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 50 poor density : 64 time to evaluate : 0.920 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 29 THR Chi-restraints excluded: chain A residue 47 VAL Chi-restraints excluded: chain A residue 101 ILE Chi-restraints excluded: chain A residue 127 VAL Chi-restraints excluded: chain A residue 547 THR Chi-restraints excluded: chain A residue 610 VAL Chi-restraints excluded: chain A residue 739 THR Chi-restraints excluded: chain A residue 791 THR Chi-restraints excluded: chain A residue 882 ILE Chi-restraints excluded: chain A residue 896 ILE Chi-restraints excluded: chain A residue 934 ILE Chi-restraints excluded: chain A residue 959 LEU Chi-restraints excluded: chain A residue 976 VAL Chi-restraints excluded: chain A residue 1122 VAL Chi-restraints excluded: chain A residue 1141 LEU Chi-restraints excluded: chain B residue 350 VAL Chi-restraints excluded: chain B residue 390 LEU Chi-restraints excluded: chain B residue 395 VAL Chi-restraints excluded: chain B residue 429 PHE Chi-restraints excluded: chain B residue 588 THR Chi-restraints excluded: chain B residue 615 VAL Chi-restraints excluded: chain B residue 617 CYS Chi-restraints excluded: chain B residue 738 CYS Chi-restraints excluded: chain B residue 1105 THR Chi-restraints excluded: chain B residue 1122 VAL Chi-restraints excluded: chain B residue 1132 ILE Chi-restraints excluded: chain B residue 1141 LEU Chi-restraints excluded: chain C residue 54 LEU Chi-restraints excluded: chain C residue 120 VAL Chi-restraints excluded: chain C residue 189 LEU Chi-restraints excluded: chain C residue 336 CYS Chi-restraints excluded: chain C residue 350 VAL Chi-restraints excluded: chain C residue 429 PHE Chi-restraints excluded: chain C residue 511 VAL Chi-restraints excluded: chain C residue 525 CYS Chi-restraints excluded: chain C residue 559 PHE Chi-restraints excluded: chain C residue 778 THR Chi-restraints excluded: chain C residue 909 ILE Chi-restraints excluded: chain C residue 934 ILE Chi-restraints excluded: chain C residue 959 LEU Chi-restraints excluded: chain C residue 1122 VAL Chi-restraints excluded: chain C residue 1129 VAL Chi-restraints excluded: chain C residue 1141 LEU Chi-restraints excluded: chain E residue 2 VAL Chi-restraints excluded: chain E residue 12 VAL Chi-restraints excluded: chain E residue 94 VAL Chi-restraints excluded: chain E residue 101 VAL Chi-restraints excluded: chain E residue 120 ASP Chi-restraints excluded: chain E residue 131 SER Chi-restraints excluded: chain D residue 22 CYS Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 318 random chunks: chunk 58 optimal weight: 5.9990 chunk 137 optimal weight: 20.0000 chunk 179 optimal weight: 3.9990 chunk 297 optimal weight: 40.0000 chunk 223 optimal weight: 7.9990 chunk 75 optimal weight: 2.9990 chunk 89 optimal weight: 8.9990 chunk 225 optimal weight: 30.0000 chunk 164 optimal weight: 0.0570 chunk 247 optimal weight: 7.9990 chunk 182 optimal weight: 0.8980 overall best weight: 2.7904 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 207 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C1005 GLN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3685 r_free = 0.3685 target = 0.078047 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 39)----------------| | r_work = 0.3005 r_free = 0.3005 target = 0.053030 restraints weight = 120793.114| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 35)----------------| | r_work = 0.3079 r_free = 0.3079 target = 0.054546 restraints weight = 71396.618| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 29)----------------| | r_work = 0.3070 r_free = 0.3070 target = 0.054570 restraints weight = 45711.294| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 30)----------------| | r_work = 0.3074 r_free = 0.3074 target = 0.054646 restraints weight = 33685.691| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 25)----------------| | r_work = 0.3077 r_free = 0.3077 target = 0.054720 restraints weight = 34052.873| |-----------------------------------------------------------------------------| r_work (final): 0.3037 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8280 moved from start: 0.3872 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.047 24280 Z= 0.181 Angle : 0.645 17.174 33310 Z= 0.316 Chirality : 0.047 0.604 4097 Planarity : 0.004 0.048 4250 Dihedral : 7.231 57.823 4513 Min Nonbonded Distance : 2.423 Molprobity Statistics. All-atom Clashscore : 7.06 Ramachandran Plot: Outliers : 0.03 % Allowed : 5.02 % Favored : 94.95 % Rotamer: Outliers : 2.05 % Allowed : 15.84 % Favored : 82.11 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -0.69 (0.15), residues: 3109 helix: 1.76 (0.21), residues: 654 sheet: -0.20 (0.19), residues: 733 loop : -1.52 (0.14), residues: 1722 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.005 0.000 ARG E 102 TYR 0.039 0.001 TYR B 904 PHE 0.046 0.001 PHE B 238 TRP 0.012 0.001 TRP B 886 HIS 0.004 0.001 HIS B1064 Details of bonding type rmsd covalent geometry : bond 0.00407 (24187) covalent geometry : angle 0.62279 (33068) SS BOND : bond 0.00378 ( 37) SS BOND : angle 1.25185 ( 74) hydrogen bonds : bond 0.05374 ( 989) hydrogen bonds : angle 5.41237 ( 2721) link_BETA1-4 : bond 0.00260 ( 15) link_BETA1-4 : angle 1.41663 ( 45) link_NAG-ASN : bond 0.00474 ( 41) link_NAG-ASN : angle 2.57678 ( 123) ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6218 Ramachandran restraints generated. 3109 Oldfield, 0 Emsley, 3109 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6218 Ramachandran restraints generated. 3109 Oldfield, 0 Emsley, 3109 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 113 residues out of total 2782 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 47 poor density : 66 time to evaluate : 0.816 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 365 TYR cc_start: 0.8508 (m-10) cc_final: 0.8149 (m-10) REVERT: A 1002 GLN cc_start: 0.8430 (tm-30) cc_final: 0.8006 (tm-30) REVERT: B 1005 GLN cc_start: 0.8482 (tm-30) cc_final: 0.8124 (tm-30) REVERT: C 229 LEU cc_start: 0.9358 (mp) cc_final: 0.9119 (tp) REVERT: C 740 MET cc_start: 0.8384 (tpt) cc_final: 0.8046 (tpp) REVERT: E 113 ARG cc_start: 0.5356 (ttt180) cc_final: 0.5141 (ttt180) REVERT: E 120 ASP cc_start: 0.6446 (OUTLIER) cc_final: 0.6101 (t0) outliers start: 47 outliers final: 45 residues processed: 108 average time/residue: 0.1238 time to fit residues: 23.5413 Evaluate side-chains 112 residues out of total 2782 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 46 poor density : 66 time to evaluate : 0.629 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 29 THR Chi-restraints excluded: chain A residue 47 VAL Chi-restraints excluded: chain A residue 101 ILE Chi-restraints excluded: chain A residue 127 VAL Chi-restraints excluded: chain A residue 547 THR Chi-restraints excluded: chain A residue 610 VAL Chi-restraints excluded: chain A residue 739 THR Chi-restraints excluded: chain A residue 791 THR Chi-restraints excluded: chain A residue 882 ILE Chi-restraints excluded: chain A residue 896 ILE Chi-restraints excluded: chain A residue 934 ILE Chi-restraints excluded: chain A residue 959 LEU Chi-restraints excluded: chain A residue 976 VAL Chi-restraints excluded: chain A residue 1122 VAL Chi-restraints excluded: chain B residue 350 VAL Chi-restraints excluded: chain B residue 390 LEU Chi-restraints excluded: chain B residue 395 VAL Chi-restraints excluded: chain B residue 429 PHE Chi-restraints excluded: chain B residue 588 THR Chi-restraints excluded: chain B residue 615 VAL Chi-restraints excluded: chain B residue 617 CYS Chi-restraints excluded: chain B residue 738 CYS Chi-restraints excluded: chain B residue 1105 THR Chi-restraints excluded: chain B residue 1122 VAL Chi-restraints excluded: chain B residue 1132 ILE Chi-restraints excluded: chain B residue 1141 LEU Chi-restraints excluded: chain C residue 54 LEU Chi-restraints excluded: chain C residue 120 VAL Chi-restraints excluded: chain C residue 189 LEU Chi-restraints excluded: chain C residue 336 CYS Chi-restraints excluded: chain C residue 350 VAL Chi-restraints excluded: chain C residue 429 PHE Chi-restraints excluded: chain C residue 511 VAL Chi-restraints excluded: chain C residue 525 CYS Chi-restraints excluded: chain C residue 778 THR Chi-restraints excluded: chain C residue 882 ILE Chi-restraints excluded: chain C residue 909 ILE Chi-restraints excluded: chain C residue 959 LEU Chi-restraints excluded: chain C residue 1122 VAL Chi-restraints excluded: chain C residue 1129 VAL Chi-restraints excluded: chain E residue 2 VAL Chi-restraints excluded: chain E residue 12 VAL Chi-restraints excluded: chain E residue 101 VAL Chi-restraints excluded: chain E residue 120 ASP Chi-restraints excluded: chain E residue 131 SER Chi-restraints excluded: chain D residue 22 CYS Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 318 random chunks: chunk 34 optimal weight: 4.9990 chunk 277 optimal weight: 3.9990 chunk 263 optimal weight: 1.9990 chunk 280 optimal weight: 2.9990 chunk 307 optimal weight: 0.0170 chunk 71 optimal weight: 5.9990 chunk 10 optimal weight: 30.0000 chunk 87 optimal weight: 5.9990 chunk 297 optimal weight: 50.0000 chunk 116 optimal weight: 7.9990 chunk 188 optimal weight: 0.9980 overall best weight: 2.0024 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 207 HIS Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3701 r_free = 0.3701 target = 0.078702 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 39)----------------| | r_work = 0.3030 r_free = 0.3030 target = 0.053789 restraints weight = 120096.851| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 35)----------------| | r_work = 0.3105 r_free = 0.3105 target = 0.055343 restraints weight = 70612.442| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 29)----------------| | r_work = 0.3095 r_free = 0.3095 target = 0.055354 restraints weight = 45447.459| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 30)----------------| | r_work = 0.3101 r_free = 0.3101 target = 0.055479 restraints weight = 33388.294| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 25)----------------| | r_work = 0.3103 r_free = 0.3103 target = 0.055544 restraints weight = 33564.222| |-----------------------------------------------------------------------------| r_work (final): 0.3065 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8252 moved from start: 0.3961 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.040 24280 Z= 0.139 Angle : 0.601 16.541 33310 Z= 0.292 Chirality : 0.046 0.546 4097 Planarity : 0.004 0.049 4250 Dihedral : 6.807 57.121 4513 Min Nonbonded Distance : 2.437 Molprobity Statistics. All-atom Clashscore : 6.35 Ramachandran Plot: Outliers : 0.03 % Allowed : 5.08 % Favored : 94.89 % Rotamer: Outliers : 1.96 % Allowed : 15.92 % Favored : 82.11 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -0.48 (0.15), residues: 3109 helix: 2.06 (0.21), residues: 655 sheet: -0.05 (0.19), residues: 718 loop : -1.44 (0.14), residues: 1736 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.006 0.000 ARG E 102 TYR 0.036 0.001 TYR B 904 PHE 0.047 0.001 PHE B 238 TRP 0.016 0.001 TRP B 886 HIS 0.003 0.001 HIS B1064 Details of bonding type rmsd covalent geometry : bond 0.00312 (24187) covalent geometry : angle 0.58006 (33068) SS BOND : bond 0.00305 ( 37) SS BOND : angle 1.10035 ( 74) hydrogen bonds : bond 0.04793 ( 989) hydrogen bonds : angle 5.14085 ( 2721) link_BETA1-4 : bond 0.00258 ( 15) link_BETA1-4 : angle 1.36348 ( 45) link_NAG-ASN : bond 0.00419 ( 41) link_NAG-ASN : angle 2.41260 ( 123) Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 3609.63 seconds wall clock time: 63 minutes 20.41 seconds (3800.41 seconds total)