Starting phenix.real_space_refine on Sat Feb 7 16:14:20 2026 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/7ws8_32750/02_2026/7ws8_32750.cif Found real_map, /net/cci-nas-00/data/ceres_data/7ws8_32750/02_2026/7ws8_32750.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.0 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { model { file = "/net/cci-nas-00/data/ceres_data/7ws8_32750/02_2026/7ws8_32750.cif" } default_model = "/net/cci-nas-00/data/ceres_data/7ws8_32750/02_2026/7ws8_32750.cif" real_map_files = "/net/cci-nas-00/data/ceres_data/7ws8_32750/02_2026/7ws8_32750.map" default_real_map = "/net/cci-nas-00/data/ceres_data/7ws8_32750/02_2026/7ws8_32750.map" } resolution = 3.0 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= 0.051 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 169 5.16 5 C 22164 2.51 5 N 5701 2.21 5 O 6650 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 26 residue(s): 0.05s 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: 34684 Number of models: 1 Model: "" Number of chains: 24 Chain: "A" Number of atoms: 8101 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1032, 8101 Classifications: {'peptide': 1032} Link IDs: {'PTRANS': 57, 'TRANS': 974} Chain breaks: 8 Chain: "B" Number of atoms: 8101 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1032, 8101 Classifications: {'peptide': 1032} Link IDs: {'PTRANS': 57, 'TRANS': 974} Chain breaks: 8 Chain: "C" Number of atoms: 8096 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1032, 8096 Classifications: {'peptide': 1032} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 57, 'TRANS': 974} Chain breaks: 8 Unresolved non-hydrogen bonds: 6 Unresolved non-hydrogen angles: 8 Unresolved non-hydrogen dihedrals: 6 Planarities with less than four sites: {'HIS:plan': 1} Unresolved non-hydrogen planarities: 5 Chain: "D" Number of atoms: 4857 Number of conformers: 1 Conformer: "" Number of residues, atoms: 595, 4857 Classifications: {'peptide': 595} Link IDs: {'PTRANS': 27, 'TRANS': 567} Chain: "E" Number of atoms: 4857 Number of conformers: 1 Conformer: "" Number of residues, atoms: 595, 4857 Classifications: {'peptide': 595} Link IDs: {'PTRANS': 27, 'TRANS': 567} 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: "F" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "G" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "H" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "I" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "J" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "K" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "L" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "M" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "N" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "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: "A" Number of atoms: 42 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 42 Unusual residues: {'NAG': 3} Classifications: {'undetermined': 3} Link IDs: {None: 2} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 6 Unresolved non-hydrogen dihedrals: 9 Unresolved non-hydrogen chiralities: 3 Chain: "B" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "C" Number of atoms: 42 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 42 Unusual residues: {'NAG': 3} Classifications: {'undetermined': 3} Link IDs: {None: 2} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 6 Unresolved non-hydrogen dihedrals: 9 Unresolved non-hydrogen chiralities: 3 Chain: "D" Number of atoms: 84 Number of conformers: 1 Conformer: "" Number of residues, atoms: 6, 84 Unusual residues: {'NAG': 6} Classifications: {'undetermined': 6} Link IDs: {None: 5} Unresolved non-hydrogen bonds: 6 Unresolved non-hydrogen angles: 12 Unresolved non-hydrogen dihedrals: 18 Unresolved non-hydrogen chiralities: 6 Chain: "E" Number of atoms: 84 Number of conformers: 1 Conformer: "" Number of residues, atoms: 6, 84 Unusual residues: {'NAG': 6} Classifications: {'undetermined': 6} Link IDs: {None: 5} Unresolved non-hydrogen bonds: 6 Unresolved non-hydrogen angles: 12 Unresolved non-hydrogen dihedrals: 18 Unresolved non-hydrogen chiralities: 6 Time building chain proxies: 9.32, per 1000 atoms: 0.27 Number of scatterers: 34684 At special positions: 0 Unit cell: (132.288, 158.912, 243.776, 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 169 16.00 O 6650 8.00 N 5701 7.00 C 22164 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=43, symmetry=0 Simple disulfide: pdb=" SG CYS A 15 " - pdb=" SG CYS A 136 " distance=2.03 Simple disulfide: pdb=" SG CYS A 131 " - pdb=" SG CYS A 166 " distance=2.03 Simple disulfide: pdb=" SG CYS A 291 " - pdb=" SG CYS A 301 " distance=2.03 Simple disulfide: pdb=" SG CYS A 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 480 " - pdb=" SG CYS A 488 " distance=2.03 Simple disulfide: pdb=" SG CYS A 538 " - pdb=" SG CYS A 590 " distance=2.07 Simple disulfide: pdb=" SG CYS A 617 " - pdb=" SG CYS A 649 " distance=2.03 Simple disulfide: pdb=" SG CYS A 662 " - pdb=" SG CYS A 671 " distance=2.03 Simple disulfide: pdb=" SG CYS A 738 " - pdb=" SG CYS A 760 " distance=2.03 Simple disulfide: pdb=" SG CYS A 743 " - pdb=" SG CYS A 749 " distance=2.03 Simple disulfide: pdb=" SG CYS A1032 " - pdb=" SG CYS A1043 " distance=2.03 Simple disulfide: pdb=" SG CYS A1082 " - pdb=" SG CYS A1126 " distance=2.04 Simple disulfide: pdb=" SG CYS B 15 " - pdb=" SG CYS B 136 " distance=2.03 Simple disulfide: pdb=" SG CYS B 131 " - pdb=" SG CYS B 166 " distance=2.03 Simple disulfide: pdb=" SG CYS B 291 " - pdb=" SG CYS B 301 " distance=2.03 Simple disulfide: pdb=" SG CYS B 336 " - pdb=" SG CYS B 361 " distance=2.03 Simple disulfide: pdb=" SG CYS B 379 " - pdb=" SG CYS B 432 " distance=2.03 Simple disulfide: pdb=" SG CYS B 480 " - pdb=" SG CYS B 488 " distance=2.03 Simple disulfide: pdb=" SG CYS B 538 " - pdb=" SG CYS B 590 " distance=2.03 Simple disulfide: pdb=" SG CYS B 617 " - pdb=" SG CYS B 649 " distance=2.03 Simple disulfide: pdb=" SG CYS B 662 " - pdb=" SG CYS B 671 " distance=2.03 Simple disulfide: pdb=" SG CYS B 738 " - pdb=" SG CYS B 760 " distance=2.03 Simple disulfide: pdb=" SG CYS B 743 " - pdb=" SG CYS B 749 " distance=2.03 Simple disulfide: pdb=" SG CYS B1032 " - pdb=" SG CYS B1043 " distance=2.03 Simple disulfide: pdb=" SG CYS B1082 " - pdb=" SG CYS B1126 " distance=2.03 Simple disulfide: pdb=" SG CYS C 15 " - pdb=" SG CYS C 136 " distance=2.03 Simple disulfide: pdb=" SG CYS C 131 " - pdb=" SG CYS C 166 " distance=2.03 Simple disulfide: pdb=" SG CYS C 291 " - pdb=" SG CYS C 301 " distance=2.03 Simple disulfide: pdb=" SG CYS C 336 " - pdb=" SG CYS C 361 " distance=2.03 Simple disulfide: pdb=" SG CYS C 379 " - pdb=" SG CYS C 432 " distance=2.03 Simple disulfide: pdb=" SG CYS C 480 " - pdb=" SG CYS C 488 " distance=2.03 Simple disulfide: pdb=" SG CYS C 538 " - pdb=" SG CYS C 590 " distance=2.03 Simple disulfide: pdb=" SG CYS C 617 " - pdb=" SG CYS C 649 " distance=2.03 Simple disulfide: pdb=" SG CYS C 662 " - pdb=" SG CYS C 671 " distance=2.03 Simple disulfide: pdb=" SG CYS C 738 " - pdb=" SG CYS C 760 " distance=2.03 Simple disulfide: pdb=" SG CYS C 743 " - pdb=" SG CYS C 749 " distance=2.03 Simple disulfide: pdb=" SG CYS C1032 " - pdb=" SG CYS C1043 " distance=2.03 Simple disulfide: pdb=" SG CYS C1082 " - pdb=" SG CYS C1126 " distance=2.03 Simple disulfide: pdb=" SG CYS D 133 " - pdb=" SG CYS D 141 " distance=2.03 Simple disulfide: pdb=" SG CYS D 530 " - pdb=" SG CYS D 542 " distance=2.03 Simple disulfide: pdb=" SG CYS E 133 " - pdb=" SG CYS E 141 " distance=2.03 Simple disulfide: pdb=" SG CYS E 530 " - pdb=" SG CYS E 542 " 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 M 1 " - " NAG M 2 " " NAG N 1 " - " NAG N 2 " " NAG O 1 " - " NAG O 2 " " NAG P 1 " - " NAG P 2 " " NAG Q 1 " - " NAG Q 2 " " NAG R 1 " - " NAG R 2 " " NAG S 1 " - " NAG S 2 " NAG-ASN " NAG A1301 " - " ASN A 61 " " NAG A1302 " - " ASN A 282 " " NAG A1303 " - " ASN A 709 " " NAG B1301 " - " ASN B 282 " " NAG B1302 " - " ASN B 709 " " NAG C1301 " - " ASN C 282 " " NAG C1302 " - " ASN C 331 " " NAG C1303 " - " ASN C 709 " " NAG D 701 " - " ASN D 53 " " NAG D 702 " - " ASN D 90 " " NAG D 703 " - " ASN D 103 " " NAG D 704 " - " ASN D 322 " " NAG D 705 " - " ASN D 432 " " NAG D 706 " - " ASN D 546 " " NAG E 701 " - " ASN E 53 " " NAG E 702 " - " ASN E 90 " " NAG E 703 " - " ASN E 103 " " NAG E 704 " - " ASN E 322 " " NAG E 705 " - " ASN E 432 " " NAG E 706 " - " ASN E 546 " " NAG F 1 " - " ASN B 801 " " NAG G 1 " - " ASN B1074 " " NAG H 1 " - " ASN B1098 " " NAG I 1 " - " ASN B1134 " " NAG J 1 " - " ASN C 717 " " NAG K 1 " - " ASN C 801 " " NAG L 1 " - " ASN C1074 " " NAG M 1 " - " ASN C1098 " " NAG N 1 " - " ASN C1134 " " NAG O 1 " - " ASN B 717 " " NAG P 1 " - " ASN A 717 " " NAG Q 1 " - " ASN A 801 " " NAG R 1 " - " ASN A1098 " " NAG S 1 " - " ASN A1134 " Time building additional restraints: 3.73 Conformation dependent library (CDL) restraints added in 1.6 seconds 8456 Ramachandran restraints generated. 4228 Oldfield, 0 Emsley, 4228 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 8072 Finding SS restraints... Secondary structure from input PDB file: 124 helices and 50 sheets defined 36.9% alpha, 23.0% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 1.56 Creating SS restraints... Processing helix chain 'A' and resid 294 through 304 Processing helix chain 'A' and resid 338 through 343 Processing helix chain 'A' and resid 364 through 370 removed outlier: 4.260A pdb=" N LEU A 368 " --> pdb=" O ASP A 364 " (cutoff:3.500A) Processing helix chain 'A' and resid 384 through 388 removed outlier: 4.143A pdb=" N ASN A 388 " --> pdb=" O THR A 385 " (cutoff:3.500A) Processing helix chain 'A' and resid 416 through 422 Processing helix chain 'A' and resid 737 through 744 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: 3.593A pdb=" N ASP A 775 " --> pdb=" O ALA A 771 " (cutoff:3.500A) Processing helix chain 'A' and resid 816 through 826 Processing helix chain 'A' and resid 866 through 884 Processing helix chain 'A' and resid 886 through 890 Processing helix chain 'A' and resid 897 through 909 removed outlier: 3.578A pdb=" N ILE A 909 " --> pdb=" O ARG A 905 " (cutoff:3.500A) Processing helix chain 'A' and resid 912 through 918 removed outlier: 4.063A pdb=" N LEU A 916 " --> pdb=" O THR A 912 " (cutoff:3.500A) Processing helix chain 'A' and resid 919 through 941 Processing helix chain 'A' and resid 942 through 944 No H-bonds generated for 'chain 'A' and resid 942 through 944' Processing helix chain 'A' and resid 945 through 965 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 Processing helix chain 'A' and resid 985 through 1033 removed outlier: 4.331A pdb=" N VAL A 991 " --> pdb=" O PRO A 987 " (cutoff:3.500A) Processing helix chain 'A' and resid 1140 through 1147 removed outlier: 4.436A pdb=" N GLU A1144 " --> pdb=" O PRO A1140 " (cutoff:3.500A) Processing helix chain 'B' and resid 294 through 304 Processing helix chain 'B' and resid 337 through 343 removed outlier: 4.103A pdb=" N VAL B 341 " --> pdb=" O PRO B 337 " (cutoff:3.500A) Processing helix chain 'B' and resid 364 through 370 removed outlier: 4.277A pdb=" N LEU B 368 " --> pdb=" O ASP B 364 " (cutoff:3.500A) Processing helix chain 'B' and resid 384 through 388 removed outlier: 3.987A pdb=" N ASN B 388 " --> pdb=" O THR B 385 " (cutoff:3.500A) Processing helix chain 'B' and resid 405 through 408 removed outlier: 4.014A pdb=" N ARG B 408 " --> pdb=" O ASP B 405 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 405 through 408' Processing helix chain 'B' and resid 416 through 422 Processing helix chain 'B' and resid 438 through 443 Processing helix chain 'B' and resid 737 through 744 Processing helix chain 'B' and resid 746 through 754 Processing helix chain 'B' and resid 755 through 757 No H-bonds generated for 'chain 'B' and resid 755 through 757' Processing helix chain 'B' and resid 758 through 783 removed outlier: 3.569A pdb=" N ASP B 775 " --> pdb=" O ALA B 771 " (cutoff:3.500A) Processing helix chain 'B' and resid 816 through 826 Processing helix chain 'B' and resid 866 through 884 Processing helix chain 'B' and resid 886 through 891 removed outlier: 4.041A pdb=" N GLY B 891 " --> pdb=" O PHE B 888 " (cutoff:3.500A) Processing helix chain 'B' and resid 897 through 909 Processing helix chain 'B' and resid 912 through 919 removed outlier: 4.058A pdb=" N LEU B 916 " --> pdb=" O THR B 912 " (cutoff:3.500A) Processing helix chain 'B' and resid 919 through 941 Processing helix chain 'B' and resid 942 through 944 No H-bonds generated for 'chain 'B' and resid 942 through 944' Processing helix chain 'B' and resid 945 through 965 Processing helix chain 'B' and resid 966 through 968 No H-bonds generated for 'chain 'B' and resid 966 through 968' Processing helix chain 'B' and resid 976 through 984 Processing helix chain 'B' and resid 985 through 1033 removed outlier: 4.221A pdb=" N VAL B 991 " --> pdb=" O PRO B 987 " (cutoff:3.500A) Processing helix chain 'B' and resid 1140 through 1147 removed outlier: 4.119A pdb=" N GLU B1144 " --> pdb=" O PRO B1140 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N SER B1147 " --> pdb=" O PRO B1143 " (cutoff:3.500A) Processing helix chain 'C' and resid 294 through 304 Processing helix chain 'C' and resid 338 through 343 Processing helix chain 'C' and resid 365 through 370 Processing helix chain 'C' and resid 383 through 389 removed outlier: 3.554A pdb=" N LEU C 387 " --> pdb=" O PRO C 384 " (cutoff:3.500A) removed outlier: 4.017A pdb=" N ASN C 388 " --> pdb=" O THR C 385 " (cutoff:3.500A) Processing helix chain 'C' and resid 404 through 410 removed outlier: 3.863A pdb=" N VAL C 407 " --> pdb=" O GLY C 404 " (cutoff:3.500A) removed outlier: 3.838A pdb=" N ARG C 408 " --> pdb=" O ASP C 405 " (cutoff:3.500A) Processing helix chain 'C' and resid 416 through 422 Processing helix chain 'C' and resid 502 through 506 Processing helix chain 'C' and resid 737 through 744 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 Processing helix chain 'C' and resid 816 through 826 Processing helix chain 'C' and resid 866 through 884 Processing helix chain 'C' and resid 886 through 890 Processing helix chain 'C' and resid 897 through 909 removed outlier: 3.594A pdb=" N ILE C 909 " --> pdb=" O ARG C 905 " (cutoff:3.500A) Processing helix chain 'C' and resid 912 through 918 removed outlier: 4.020A 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 942 through 944 No H-bonds generated for 'chain 'C' and resid 942 through 944' 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 984 Processing helix chain 'C' and resid 985 through 1033 removed outlier: 3.865A pdb=" N VAL C 991 " --> pdb=" O PRO C 987 " (cutoff:3.500A) Processing helix chain 'C' and resid 1141 through 1147 removed outlier: 3.597A pdb=" N SER C1147 " --> pdb=" O PRO C1143 " (cutoff:3.500A) Processing helix chain 'D' and resid 20 through 53 removed outlier: 3.673A pdb=" N LEU D 29 " --> pdb=" O ALA D 25 " (cutoff:3.500A) removed outlier: 4.537A pdb=" N ASP D 30 " --> pdb=" O LYS D 26 " (cutoff:3.500A) removed outlier: 4.921A pdb=" N LYS D 31 " --> pdb=" O THR D 27 " (cutoff:3.500A) removed outlier: 3.647A pdb=" N PHE D 32 " --> pdb=" O PHE D 28 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N LEU D 39 " --> pdb=" O GLU D 35 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N GLN D 42 " --> pdb=" O ASP D 38 " (cutoff:3.500A) Processing helix chain 'D' and resid 55 through 79 removed outlier: 3.729A pdb=" N LEU D 79 " --> pdb=" O GLU D 75 " (cutoff:3.500A) Processing helix chain 'D' and resid 90 through 102 Processing helix chain 'D' and resid 103 through 107 removed outlier: 4.170A pdb=" N VAL D 107 " --> pdb=" O GLY D 104 " (cutoff:3.500A) Processing helix chain 'D' and resid 109 through 129 Processing helix chain 'D' and resid 147 through 155 removed outlier: 3.550A pdb=" N ILE D 151 " --> pdb=" O GLY D 147 " (cutoff:3.500A) removed outlier: 4.153A pdb=" N ALA D 153 " --> pdb=" O ASN D 149 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N ASN D 154 " --> pdb=" O GLU D 150 " (cutoff:3.500A) removed outlier: 3.606A pdb=" N SER D 155 " --> pdb=" O ILE D 151 " (cutoff:3.500A) Processing helix chain 'D' and resid 157 through 194 removed outlier: 3.532A pdb=" N ARG D 169 " --> pdb=" O TRP D 165 " (cutoff:3.500A) Proline residue: D 178 - end of helix Processing helix chain 'D' and resid 198 through 205 Processing helix chain 'D' and resid 206 through 208 No H-bonds generated for 'chain 'D' and resid 206 through 208' Processing helix chain 'D' and resid 220 through 252 removed outlier: 4.418A pdb=" N GLU D 224 " --> pdb=" O GLY D 220 " (cutoff:3.500A) removed outlier: 4.492A pdb=" N GLU D 232 " --> pdb=" O HIS D 228 " (cutoff:3.500A) removed outlier: 3.643A pdb=" N ILE D 233 " --> pdb=" O THR D 229 " (cutoff:3.500A) Proline residue: D 235 - end of helix Processing helix chain 'D' and resid 275 through 279 removed outlier: 3.603A pdb=" N TYR D 279 " --> pdb=" O THR D 276 " (cutoff:3.500A) Processing helix chain 'D' and resid 293 through 300 Processing helix chain 'D' and resid 303 through 319 removed outlier: 3.669A pdb=" N GLY D 319 " --> pdb=" O PHE D 315 " (cutoff:3.500A) Processing helix chain 'D' and resid 324 through 331 removed outlier: 3.646A pdb=" N TRP D 328 " --> pdb=" O THR D 324 " (cutoff:3.500A) Processing helix chain 'D' and resid 365 through 383 removed outlier: 3.523A pdb=" N MET D 383 " --> pdb=" O ILE D 379 " (cutoff:3.500A) Processing helix chain 'D' and resid 384 through 386 No H-bonds generated for 'chain 'D' and resid 384 through 386' Processing helix chain 'D' and resid 397 through 413 removed outlier: 4.015A pdb=" N HIS D 401 " --> pdb=" O ASN D 397 " (cutoff:3.500A) removed outlier: 4.270A pdb=" N GLU D 402 " --> pdb=" O GLU D 398 " (cutoff:3.500A) removed outlier: 3.928A pdb=" N GLY D 405 " --> pdb=" O HIS D 401 " (cutoff:3.500A) removed outlier: 4.261A pdb=" N MET D 408 " --> pdb=" O VAL D 404 " (cutoff:3.500A) removed outlier: 3.810A pdb=" N SER D 409 " --> pdb=" O GLY D 405 " (cutoff:3.500A) Processing helix chain 'D' and resid 414 through 421 Processing helix chain 'D' and resid 431 through 447 removed outlier: 3.504A pdb=" N GLU D 435 " --> pdb=" O ASP D 431 " (cutoff:3.500A) Processing helix chain 'D' and resid 448 through 466 removed outlier: 4.194A pdb=" N PHE D 452 " --> pdb=" O GLY D 448 " (cutoff:3.500A) removed outlier: 3.598A pdb=" N GLU D 457 " --> pdb=" O THR D 453 " (cutoff:3.500A) Processing helix chain 'D' and resid 472 through 484 removed outlier: 3.565A pdb=" N MET D 480 " --> pdb=" O LYS D 476 " (cutoff:3.500A) Processing helix chain 'D' and resid 499 through 502 Processing helix chain 'D' and resid 503 through 508 Processing helix chain 'D' and resid 512 through 533 removed outlier: 4.217A pdb=" N TYR D 516 " --> pdb=" O PHE D 512 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N PHE D 523 " --> pdb=" O THR D 519 " (cutoff:3.500A) Processing helix chain 'D' and resid 547 through 561 removed outlier: 4.067A pdb=" N GLY D 551 " --> pdb=" O SER D 547 " (cutoff:3.500A) removed outlier: 3.740A pdb=" N GLN D 552 " --> pdb=" O THR D 548 " (cutoff:3.500A) removed outlier: 4.477A pdb=" N MET D 557 " --> pdb=" O LYS D 553 " (cutoff:3.500A) removed outlier: 3.571A pdb=" N LEU D 558 " --> pdb=" O LEU D 554 " (cutoff:3.500A) Processing helix chain 'D' and resid 565 through 574 removed outlier: 3.541A pdb=" N VAL D 573 " --> pdb=" O ALA D 569 " (cutoff:3.500A) Processing helix chain 'D' and resid 581 through 588 Processing helix chain 'D' and resid 588 through 599 Processing helix chain 'E' and resid 20 through 53 Processing helix chain 'E' and resid 55 through 79 removed outlier: 3.620A pdb=" N GLN E 60 " --> pdb=" O GLU E 56 " (cutoff:3.500A) removed outlier: 4.005A pdb=" N ASN E 61 " --> pdb=" O GLU E 57 " (cutoff:3.500A) removed outlier: 3.652A pdb=" N MET E 62 " --> pdb=" O ASN E 58 " (cutoff:3.500A) Processing helix chain 'E' and resid 90 through 102 Processing helix chain 'E' and resid 109 through 129 removed outlier: 3.959A pdb=" N MET E 123 " --> pdb=" O ILE E 119 " (cutoff:3.500A) removed outlier: 3.531A pdb=" N SER E 124 " --> pdb=" O LEU E 120 " (cutoff:3.500A) Processing helix chain 'E' and resid 147 through 152 Processing helix chain 'E' and resid 157 through 194 removed outlier: 3.503A pdb=" N GLN E 175 " --> pdb=" O GLU E 171 " (cutoff:3.500A) Proline residue: E 178 - end of helix removed outlier: 3.527A pdb=" N GLU E 182 " --> pdb=" O PRO E 178 " (cutoff:3.500A) removed outlier: 3.825A pdb=" N VAL E 185 " --> pdb=" O GLU E 181 " (cutoff:3.500A) removed outlier: 3.618A pdb=" N LYS E 187 " --> pdb=" O TYR E 183 " (cutoff:3.500A) Processing helix chain 'E' and resid 198 through 205 Processing helix chain 'E' and resid 221 through 231 Processing helix chain 'E' and resid 232 through 252 removed outlier: 4.492A pdb=" N LEU E 236 " --> pdb=" O GLU E 232 " (cutoff:3.500A) removed outlier: 4.118A pdb=" N ASN E 250 " --> pdb=" O ALA E 246 " (cutoff:3.500A) removed outlier: 3.560A pdb=" N ALA E 251 " --> pdb=" O LYS E 247 " (cutoff:3.500A) Processing helix chain 'E' and resid 275 through 279 removed outlier: 3.876A pdb=" N TYR E 279 " --> pdb=" O THR E 276 " (cutoff:3.500A) Processing helix chain 'E' and resid 293 through 300 removed outlier: 3.878A pdb=" N MET E 297 " --> pdb=" O VAL E 293 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N VAL E 298 " --> pdb=" O THR E 294 " (cutoff:3.500A) Processing helix chain 'E' and resid 303 through 319 removed outlier: 3.500A pdb=" N SER E 317 " --> pdb=" O LYS E 313 " (cutoff:3.500A) Processing helix chain 'E' and resid 324 through 331 removed outlier: 3.685A pdb=" N TRP E 328 " --> pdb=" O THR E 324 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N GLU E 329 " --> pdb=" O GLN E 325 " (cutoff:3.500A) Processing helix chain 'E' and resid 365 through 385 removed outlier: 3.758A pdb=" N HIS E 378 " --> pdb=" O HIS E 374 " (cutoff:3.500A) removed outlier: 3.672A pdb=" N ALA E 384 " --> pdb=" O GLN E 380 " (cutoff:3.500A) removed outlier: 4.009A pdb=" N TYR E 385 " --> pdb=" O TYR E 381 " (cutoff:3.500A) Processing helix chain 'E' and resid 389 through 393 Processing helix chain 'E' and resid 397 through 413 removed outlier: 4.060A pdb=" N HIS E 401 " --> pdb=" O ASN E 397 " (cutoff:3.500A) removed outlier: 4.225A pdb=" N GLU E 402 " --> pdb=" O GLU E 398 " (cutoff:3.500A) removed outlier: 4.169A pdb=" N GLY E 405 " --> pdb=" O HIS E 401 " (cutoff:3.500A) removed outlier: 4.070A pdb=" N MET E 408 " --> pdb=" O VAL E 404 " (cutoff:3.500A) removed outlier: 3.758A pdb=" N SER E 409 " --> pdb=" O GLY E 405 " (cutoff:3.500A) removed outlier: 3.550A pdb=" N LEU E 410 " --> pdb=" O GLU E 406 " (cutoff:3.500A) removed outlier: 4.114A pdb=" N SER E 411 " --> pdb=" O ILE E 407 " (cutoff:3.500A) removed outlier: 3.966A pdb=" N ALA E 412 " --> pdb=" O MET E 408 " (cutoff:3.500A) Processing helix chain 'E' and resid 414 through 421 removed outlier: 3.559A pdb=" N LEU E 418 " --> pdb=" O THR E 414 " (cutoff:3.500A) Processing helix chain 'E' and resid 432 through 447 removed outlier: 3.777A pdb=" N ILE E 436 " --> pdb=" O ASN E 432 " (cutoff:3.500A) removed outlier: 3.733A pdb=" N PHE E 438 " --> pdb=" O THR E 434 " (cutoff:3.500A) Processing helix chain 'E' and resid 448 through 466 removed outlier: 4.447A pdb=" N PHE E 452 " --> pdb=" O GLY E 448 " (cutoff:3.500A) removed outlier: 3.605A pdb=" N GLU E 457 " --> pdb=" O THR E 453 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N MET E 462 " --> pdb=" O LYS E 458 " (cutoff:3.500A) Processing helix chain 'E' and resid 469 through 471 No H-bonds generated for 'chain 'E' and resid 469 through 471' Processing helix chain 'E' and resid 472 through 484 removed outlier: 3.773A pdb=" N MET E 480 " --> pdb=" O LYS E 476 " (cutoff:3.500A) Processing helix chain 'E' and resid 499 through 503 Processing helix chain 'E' and resid 505 through 509 removed outlier: 3.713A pdb=" N ASN E 508 " --> pdb=" O HIS E 505 " (cutoff:3.500A) Processing helix chain 'E' and resid 513 through 533 removed outlier: 3.541A pdb=" N GLN E 526 " --> pdb=" O GLN E 522 " (cutoff:3.500A) Processing helix chain 'E' and resid 538 through 542 Processing helix chain 'E' and resid 547 through 559 removed outlier: 3.688A pdb=" N GLY E 551 " --> pdb=" O SER E 547 " (cutoff:3.500A) removed outlier: 3.709A pdb=" N MET E 557 " --> pdb=" O LYS E 553 " (cutoff:3.500A) Processing helix chain 'E' and resid 565 through 575 removed outlier: 3.578A pdb=" N VAL E 573 " --> pdb=" O ALA E 569 " (cutoff:3.500A) Processing helix chain 'E' and resid 581 through 588 removed outlier: 3.605A pdb=" N LEU E 585 " --> pdb=" O VAL E 581 " (cutoff:3.500A) Processing helix chain 'E' and resid 588 through 599 Processing sheet with id=AA1, first strand: chain 'A' and resid 27 through 30 removed outlier: 3.808A pdb=" N ALA A 27 " --> pdb=" O TRP A 64 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N ALA A 264 " --> pdb=" O ILE A 95 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N VAL A 193 " --> pdb=" O TYR A 204 " (cutoff:3.500A) removed outlier: 6.439A pdb=" N PHE A 201 " --> pdb=" O ASP A 228 " (cutoff:3.500A) removed outlier: 4.530A pdb=" N ASP A 228 " --> pdb=" O PHE A 201 " (cutoff:3.500A) removed outlier: 6.972A pdb=" N ILE A 203 " --> pdb=" O LEU A 226 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'A' and resid 48 through 55 removed outlier: 4.066A pdb=" N ASP A 287 " --> pdb=" O LYS A 278 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'A' and resid 84 through 85 removed outlier: 7.103A pdb=" N ARG A 237 " --> pdb=" O PHE A 106 " (cutoff:3.500A) removed outlier: 4.799A pdb=" N PHE A 106 " --> pdb=" O ARG A 237 " (cutoff:3.500A) removed outlier: 6.456A pdb=" N GLN A 239 " --> pdb=" O TRP A 104 " (cutoff:3.500A) removed outlier: 5.093A pdb=" N TRP A 104 " --> pdb=" O GLN A 239 " (cutoff:3.500A) removed outlier: 6.517A pdb=" N LEU A 241 " --> pdb=" O ARG A 102 " (cutoff:3.500A) removed outlier: 3.593A pdb=" N SER A 116 " --> pdb=" O CYS A 131 " (cutoff:3.500A) removed outlier: 7.317A pdb=" N GLU A 132 " --> pdb=" O CYS A 166 " (cutoff:3.500A) removed outlier: 7.260A pdb=" N CYS A 166 " --> pdb=" O GLU A 132 " (cutoff:3.500A) removed outlier: 10.202A pdb=" N GLN A 134 " --> pdb=" O ASN A 164 " (cutoff:3.500A) removed outlier: 9.452A pdb=" N ASN A 164 " --> pdb=" O GLN A 134 " (cutoff:3.500A) removed outlier: 8.208A pdb=" N CYS A 136 " --> pdb=" O SER A 162 " (cutoff:3.500A) removed outlier: 10.319A pdb=" N SER A 162 " --> pdb=" O CYS A 136 " (cutoff:3.500A) removed outlier: 10.020A pdb=" N ASP A 138 " --> pdb=" O TYR A 160 " (cutoff:3.500A) removed outlier: 7.694A pdb=" N TYR A 160 " --> pdb=" O ASP A 138 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'A' and resid 311 through 314 Processing sheet with id=AA5, first strand: chain 'A' and resid 327 through 328 removed outlier: 3.867A pdb=" N LYS A 537 " --> pdb=" O LEU A 552 " (cutoff:3.500A) removed outlier: 5.654A pdb=" N ASP A 574 " --> pdb=" O ILE A 587 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'A' and resid 354 through 358 removed outlier: 3.604A pdb=" N CYS A 432 " --> pdb=" O LEU A 513 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'A' and resid 361 through 362 removed outlier: 6.854A pdb=" N CYS A 361 " --> pdb=" O CYS A 525 " (cutoff:3.500A) No H-bonds generated for sheet with id=AA7 Processing sheet with id=AA8, first strand: chain 'A' and resid 448 through 454 removed outlier: 5.609A pdb=" N TYR A 449 " --> pdb=" O PHE A 497 " (cutoff:3.500A) removed outlier: 7.248A pdb=" N PHE A 497 " --> pdb=" O TYR A 449 " (cutoff:3.500A) removed outlier: 3.856A pdb=" N TYR A 451 " --> pdb=" O TYR A 495 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'A' and resid 654 through 655 removed outlier: 5.847A pdb=" N GLU A 654 " --> pdb=" O ALA A 694 " (cutoff:3.500A) removed outlier: 8.264A pdb=" N THR A 696 " --> pdb=" O GLU A 654 " (cutoff:3.500A) removed outlier: 6.590A pdb=" N ILE A 670 " --> pdb=" O ILE A 666 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain 'A' and resid 701 through 704 Processing sheet with id=AB2, first strand: chain 'A' and resid 711 through 728 removed outlier: 6.624A pdb=" N SER A 711 " --> pdb=" O THR A1076 " (cutoff:3.500A) removed outlier: 6.682A pdb=" N THR A1076 " --> pdb=" O SER A 711 " (cutoff:3.500A) removed outlier: 6.586A pdb=" N ALA A 713 " --> pdb=" O ASN A1074 " (cutoff:3.500A) removed outlier: 6.939A pdb=" N ASN A1074 " --> pdb=" O ALA A 713 " (cutoff:3.500A) removed outlier: 6.254A pdb=" N GLU A1072 " --> pdb=" O PRO A 715 " (cutoff:3.500A) removed outlier: 7.279A pdb=" N GLY A1059 " --> pdb=" O SER A1055 " (cutoff:3.500A) removed outlier: 5.474A pdb=" N SER A1055 " --> pdb=" O GLY A1059 " (cutoff:3.500A) removed outlier: 6.603A pdb=" N VAL A1061 " --> pdb=" O PRO A1053 " (cutoff:3.500A) removed outlier: 6.287A pdb=" N LEU A1063 " --> pdb=" O SER A1051 " (cutoff:3.500A) removed outlier: 4.336A pdb=" N SER A1051 " --> pdb=" O LEU A1063 " (cutoff:3.500A) removed outlier: 6.904A pdb=" N VAL A1065 " --> pdb=" O LEU A1049 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'A' and resid 711 through 728 removed outlier: 6.624A pdb=" N SER A 711 " --> pdb=" O THR A1076 " (cutoff:3.500A) removed outlier: 6.682A pdb=" N THR A1076 " --> pdb=" O SER A 711 " (cutoff:3.500A) removed outlier: 6.586A pdb=" N ALA A 713 " --> pdb=" O ASN A1074 " (cutoff:3.500A) removed outlier: 6.939A pdb=" N ASN A1074 " --> pdb=" O ALA A 713 " (cutoff:3.500A) removed outlier: 6.254A pdb=" N GLU A1072 " --> pdb=" O PRO A 715 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N THR A1076 " --> pdb=" O SER A1097 " (cutoff:3.500A) Processing sheet with id=AB4, first strand: chain 'A' and resid 733 through 736 removed outlier: 4.582A pdb=" N LYS A 733 " --> pdb=" O LEU A 861 " (cutoff:3.500A) Processing sheet with id=AB5, first strand: chain 'A' and resid 787 through 790 Processing sheet with id=AB6, first strand: chain 'A' and resid 1120 through 1122 Processing sheet with id=AB7, first strand: chain 'B' and resid 27 through 30 removed outlier: 3.596A pdb=" N ALA B 27 " --> pdb=" O TRP B 64 " (cutoff:3.500A) removed outlier: 8.259A pdb=" N ASN B 61 " --> pdb=" O TYR B 269 " (cutoff:3.500A) removed outlier: 6.670A pdb=" N TYR B 269 " --> pdb=" O ASN B 61 " (cutoff:3.500A) removed outlier: 3.639A pdb=" N ALA B 264 " --> pdb=" O ILE B 95 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N VAL B 227 " --> pdb=" O ILE B 203 " (cutoff:3.500A) removed outlier: 5.790A pdb=" N SER B 205 " --> pdb=" O PRO B 225 " (cutoff:3.500A) removed outlier: 9.321A pdb=" N HIS B 207 " --> pdb=" O LEU B 223 " (cutoff:3.500A) removed outlier: 9.496A pdb=" N LEU B 223 " --> pdb=" O HIS B 207 " (cutoff:3.500A) removed outlier: 7.078A pdb=" N VAL B 36 " --> pdb=" O LEU B 223 " (cutoff:3.500A) Processing sheet with id=AB8, first strand: chain 'B' and resid 47 through 55 removed outlier: 7.599A pdb=" N THR B 274 " --> pdb=" O ASP B 290 " (cutoff:3.500A) removed outlier: 5.118A pdb=" N ASP B 290 " --> pdb=" O THR B 274 " (cutoff:3.500A) removed outlier: 6.332A pdb=" N LEU B 276 " --> pdb=" O ALA B 288 " (cutoff:3.500A) removed outlier: 4.363A pdb=" N ALA B 288 " --> pdb=" O LEU B 276 " (cutoff:3.500A) removed outlier: 7.026A pdb=" N LYS B 278 " --> pdb=" O THR B 286 " (cutoff:3.500A) Processing sheet with id=AB9, first strand: chain 'B' and resid 84 through 85 removed outlier: 3.627A pdb=" N GLY B 103 " --> pdb=" O LEU B 241 " (cutoff:3.500A) removed outlier: 6.023A pdb=" N ALA B 243 " --> pdb=" O ILE B 101 " (cutoff:3.500A) removed outlier: 5.919A pdb=" N ILE B 101 " --> pdb=" O ALA B 243 " (cutoff:3.500A) removed outlier: 5.738A pdb=" N ARG B 102 " --> pdb=" O ASN B 121 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N ILE B 119 " --> pdb=" O TRP B 104 " (cutoff:3.500A) removed outlier: 6.910A pdb=" N VAL B 126 " --> pdb=" O VAL B 171 " (cutoff:3.500A) removed outlier: 4.512A pdb=" N VAL B 171 " --> pdb=" O VAL B 126 " (cutoff:3.500A) removed outlier: 6.782A pdb=" N ILE B 128 " --> pdb=" O GLU B 169 " (cutoff:3.500A) removed outlier: 4.190A pdb=" N GLU B 169 " --> pdb=" O ILE B 128 " (cutoff:3.500A) removed outlier: 6.466A pdb=" N VAL B 130 " --> pdb=" O THR B 167 " (cutoff:3.500A) removed outlier: 5.015A pdb=" N ASN B 165 " --> pdb=" O GLU B 132 " (cutoff:3.500A) removed outlier: 7.724A pdb=" N GLN B 134 " --> pdb=" O ALA B 163 " (cutoff:3.500A) removed outlier: 6.864A pdb=" N ALA B 163 " --> pdb=" O GLN B 134 " (cutoff:3.500A) removed outlier: 8.737A pdb=" N CYS B 136 " --> pdb=" O SER B 161 " (cutoff:3.500A) removed outlier: 8.010A pdb=" N SER B 161 " --> pdb=" O CYS B 136 " (cutoff:3.500A) removed outlier: 6.721A pdb=" N ASP B 138 " --> pdb=" O VAL B 159 " (cutoff:3.500A) removed outlier: 5.927A pdb=" N VAL B 159 " --> pdb=" O ASP B 138 " (cutoff:3.500A) removed outlier: 7.337A pdb=" N PHE B 140 " --> pdb=" O PHE B 157 " (cutoff:3.500A) removed outlier: 5.299A pdb=" N PHE B 157 " --> pdb=" O PHE B 140 " (cutoff:3.500A) Processing sheet with id=AC1, first strand: chain 'B' and resid 84 through 85 removed outlier: 13.166A pdb=" N PHE B 238 " --> pdb=" O PHE B 135 " (cutoff:3.500A) removed outlier: 12.243A pdb=" N ASN B 137 " --> pdb=" O PHE B 238 " (cutoff:3.500A) removed outlier: 9.650A pdb=" N THR B 240 " --> pdb=" O ASN B 137 " (cutoff:3.500A) removed outlier: 4.540A pdb=" N LEU B 242 " --> pdb=" O PRO B 139 " (cutoff:3.500A) removed outlier: 6.910A pdb=" N VAL B 126 " --> pdb=" O VAL B 171 " (cutoff:3.500A) removed outlier: 4.512A pdb=" N VAL B 171 " --> pdb=" O VAL B 126 " (cutoff:3.500A) removed outlier: 6.782A pdb=" N ILE B 128 " --> pdb=" O GLU B 169 " (cutoff:3.500A) removed outlier: 4.190A pdb=" N GLU B 169 " --> pdb=" O ILE B 128 " (cutoff:3.500A) removed outlier: 6.466A pdb=" N VAL B 130 " --> pdb=" O THR B 167 " (cutoff:3.500A) removed outlier: 5.015A pdb=" N ASN B 165 " --> pdb=" O GLU B 132 " (cutoff:3.500A) removed outlier: 7.724A pdb=" N GLN B 134 " --> pdb=" O ALA B 163 " (cutoff:3.500A) removed outlier: 6.864A pdb=" N ALA B 163 " --> pdb=" O GLN B 134 " (cutoff:3.500A) removed outlier: 8.737A pdb=" N CYS B 136 " --> pdb=" O SER B 161 " (cutoff:3.500A) removed outlier: 8.010A pdb=" N SER B 161 " --> pdb=" O CYS B 136 " (cutoff:3.500A) removed outlier: 6.721A pdb=" N ASP B 138 " --> pdb=" O VAL B 159 " (cutoff:3.500A) removed outlier: 5.927A pdb=" N VAL B 159 " --> pdb=" O ASP B 138 " (cutoff:3.500A) removed outlier: 7.337A pdb=" N PHE B 140 " --> pdb=" O PHE B 157 " (cutoff:3.500A) removed outlier: 5.299A pdb=" N PHE B 157 " --> pdb=" O PHE B 140 " (cutoff:3.500A) Processing sheet with id=AC2, first strand: chain 'B' and resid 311 through 316 removed outlier: 6.828A pdb=" N VAL B 595 " --> pdb=" O THR B 315 " (cutoff:3.500A) Processing sheet with id=AC3, first strand: chain 'B' and resid 325 through 328 removed outlier: 5.300A pdb=" N ASP B 574 " --> pdb=" O ILE B 587 " (cutoff:3.500A) removed outlier: 4.061A pdb=" N ALA B 575 " --> pdb=" O GLY B 566 " (cutoff:3.500A) Processing sheet with id=AC4, first strand: chain 'B' and resid 354 through 358 removed outlier: 3.678A pdb=" N ASN B 394 " --> pdb=" O GLU B 516 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N GLY B 431 " --> pdb=" O TYR B 380 " (cutoff:3.500A) Processing sheet with id=AC5, first strand: chain 'B' and resid 452 through 454 Processing sheet with id=AC6, first strand: chain 'B' and resid 473 through 474 removed outlier: 3.775A pdb=" N TYR B 489 " --> pdb=" O TYR B 473 " (cutoff:3.500A) Processing sheet with id=AC7, first strand: chain 'B' and resid 654 through 655 removed outlier: 5.942A pdb=" N GLU B 654 " --> pdb=" O ALA B 694 " (cutoff:3.500A) removed outlier: 8.566A pdb=" N THR B 696 " --> pdb=" O GLU B 654 " (cutoff:3.500A) removed outlier: 6.469A pdb=" N ILE B 670 " --> pdb=" O ILE B 666 " (cutoff:3.500A) Processing sheet with id=AC8, first strand: chain 'B' and resid 701 through 703 removed outlier: 6.694A pdb=" N ALA B 701 " --> pdb=" O ILE C 788 " (cutoff:3.500A) No H-bonds generated for sheet with id=AC8 Processing sheet with id=AC9, first strand: chain 'B' and resid 711 through 728 removed outlier: 6.784A pdb=" N GLN B1071 " --> pdb=" O THR B 716 " (cutoff:3.500A) removed outlier: 6.060A pdb=" N PHE B 718 " --> pdb=" O PRO B1069 " (cutoff:3.500A) removed outlier: 7.095A pdb=" N ILE B 720 " --> pdb=" O TYR B1067 " (cutoff:3.500A) removed outlier: 7.133A pdb=" N TYR B1067 " --> pdb=" O ILE B 720 " (cutoff:3.500A) removed outlier: 6.816A pdb=" N VAL B 722 " --> pdb=" O VAL B1065 " (cutoff:3.500A) removed outlier: 6.810A pdb=" N VAL B1065 " --> pdb=" O VAL B 722 " (cutoff:3.500A) removed outlier: 6.748A pdb=" N THR B 724 " --> pdb=" O LEU B1063 " (cutoff:3.500A) removed outlier: 6.607A pdb=" N LEU B1063 " --> pdb=" O THR B 724 " (cutoff:3.500A) removed outlier: 6.926A pdb=" N ILE B 726 " --> pdb=" O VAL B1061 " (cutoff:3.500A) removed outlier: 7.075A pdb=" N VAL B1061 " --> pdb=" O ILE B 726 " (cutoff:3.500A) removed outlier: 6.105A pdb=" N GLY B1059 " --> pdb=" O PRO B 728 " (cutoff:3.500A) removed outlier: 5.742A pdb=" N TYR B1067 " --> pdb=" O HIS B1048 " (cutoff:3.500A) removed outlier: 5.631A pdb=" N HIS B1048 " --> pdb=" O TYR B1067 " (cutoff:3.500A) Processing sheet with id=AD1, first strand: chain 'B' and resid 711 through 728 removed outlier: 6.784A pdb=" N GLN B1071 " --> pdb=" O THR B 716 " (cutoff:3.500A) removed outlier: 6.060A pdb=" N PHE B 718 " --> pdb=" O PRO B1069 " (cutoff:3.500A) removed outlier: 7.095A pdb=" N ILE B 720 " --> pdb=" O TYR B1067 " (cutoff:3.500A) removed outlier: 7.133A pdb=" N TYR B1067 " --> pdb=" O ILE B 720 " (cutoff:3.500A) removed outlier: 6.816A pdb=" N VAL B 722 " --> pdb=" O VAL B1065 " (cutoff:3.500A) removed outlier: 6.810A pdb=" N VAL B1065 " --> pdb=" O VAL B 722 " (cutoff:3.500A) removed outlier: 6.748A pdb=" N THR B 724 " --> pdb=" O LEU B1063 " (cutoff:3.500A) removed outlier: 6.607A pdb=" N LEU B1063 " --> pdb=" O THR B 724 " (cutoff:3.500A) removed outlier: 6.926A pdb=" N ILE B 726 " --> pdb=" O VAL B1061 " (cutoff:3.500A) removed outlier: 7.075A pdb=" N VAL B1061 " --> pdb=" O ILE B 726 " (cutoff:3.500A) removed outlier: 6.105A pdb=" N GLY B1059 " --> pdb=" O PRO B 728 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N THR B1076 " --> pdb=" O SER B1097 " (cutoff:3.500A) removed outlier: 3.717A pdb=" N ALA B1078 " --> pdb=" O PHE B1095 " (cutoff:3.500A) removed outlier: 4.557A pdb=" N PHE B1095 " --> pdb=" O ALA B1078 " (cutoff:3.500A) Processing sheet with id=AD2, first strand: chain 'B' and resid 733 through 736 removed outlier: 4.285A pdb=" N LYS B 733 " --> pdb=" O LEU B 861 " (cutoff:3.500A) Processing sheet with id=AD3, first strand: chain 'B' and resid 1120 through 1122 Processing sheet with id=AD4, first strand: chain 'C' and resid 27 through 30 removed outlier: 3.567A pdb=" N ALA C 27 " --> pdb=" O TRP C 64 " (cutoff:3.500A) removed outlier: 3.720A pdb=" N ALA C 264 " --> pdb=" O ILE C 95 " (cutoff:3.500A) removed outlier: 5.620A pdb=" N SER C 205 " --> pdb=" O PRO C 225 " (cutoff:3.500A) Processing sheet with id=AD5, first strand: chain 'C' and resid 48 through 55 removed outlier: 7.686A pdb=" N THR C 274 " --> pdb=" O ASP C 290 " (cutoff:3.500A) removed outlier: 5.184A pdb=" N ASP C 290 " --> pdb=" O THR C 274 " (cutoff:3.500A) removed outlier: 6.288A pdb=" N LEU C 276 " --> pdb=" O ALA C 288 " (cutoff:3.500A) removed outlier: 4.269A pdb=" N ALA C 288 " --> pdb=" O LEU C 276 " (cutoff:3.500A) removed outlier: 7.064A pdb=" N LYS C 278 " --> pdb=" O THR C 286 " (cutoff:3.500A) Processing sheet with id=AD6, first strand: chain 'C' and resid 83 through 85 removed outlier: 3.941A pdb=" N GLY C 103 " --> pdb=" O LEU C 241 " (cutoff:3.500A) removed outlier: 5.863A pdb=" N ARG C 102 " --> pdb=" O ASN C 121 " (cutoff:3.500A) removed outlier: 3.694A pdb=" N VAL C 126 " --> pdb=" O SER C 172 " (cutoff:3.500A) removed outlier: 3.751A pdb=" N SER C 172 " --> pdb=" O VAL C 126 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N PHE C 168 " --> pdb=" O VAL C 130 " (cutoff:3.500A) Processing sheet with id=AD7, first strand: chain 'C' and resid 133 through 142 removed outlier: 8.265A pdb=" N CYS C 136 " --> pdb=" O SER C 162 " (cutoff:3.500A) removed outlier: 10.310A pdb=" N SER C 162 " --> pdb=" O CYS C 136 " (cutoff:3.500A) removed outlier: 10.181A pdb=" N ASP C 138 " --> pdb=" O TYR C 160 " (cutoff:3.500A) removed outlier: 7.673A pdb=" N TYR C 160 " --> pdb=" O ASP C 138 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N ARG C 158 " --> pdb=" O PHE C 140 " (cutoff:3.500A) Processing sheet with id=AD8, first strand: chain 'C' and resid 311 through 317 removed outlier: 6.925A pdb=" N VAL C 595 " --> pdb=" O THR C 315 " (cutoff:3.500A) removed outlier: 4.405A pdb=" N GLY C 594 " --> pdb=" O GLN C 613 " (cutoff:3.500A) Processing sheet with id=AD9, first strand: chain 'C' and resid 324 through 325 removed outlier: 7.094A pdb=" N GLU C 324 " --> pdb=" O ASN C 540 " (cutoff:3.500A) removed outlier: 8.993A pdb=" N ASN C 542 " --> pdb=" O GLU C 324 " (cutoff:3.500A) removed outlier: 5.864A pdb=" N ASP C 574 " --> pdb=" O ILE C 587 " (cutoff:3.500A) removed outlier: 4.098A pdb=" N ALA C 575 " --> pdb=" O GLY C 566 " (cutoff:3.500A) Processing sheet with id=AE1, first strand: chain 'C' and resid 354 through 358 removed outlier: 3.559A pdb=" N LYS C 378 " --> pdb=" O VAL C 433 " (cutoff:3.500A) Processing sheet with id=AE2, first strand: chain 'C' and resid 361 through 362 removed outlier: 6.930A pdb=" N CYS C 361 " --> pdb=" O CYS C 525 " (cutoff:3.500A) No H-bonds generated for sheet with id=AE2 Processing sheet with id=AE3, first strand: chain 'C' and resid 452 through 454 Processing sheet with id=AE4, first strand: chain 'C' and resid 473 through 474 Processing sheet with id=AE5, first strand: chain 'C' and resid 654 through 655 removed outlier: 6.049A pdb=" N GLU C 654 " --> pdb=" O ALA C 694 " (cutoff:3.500A) removed outlier: 8.486A pdb=" N THR C 696 " --> pdb=" O GLU C 654 " (cutoff:3.500A) removed outlier: 6.575A pdb=" N ILE C 670 " --> pdb=" O ILE C 666 " (cutoff:3.500A) Processing sheet with id=AE6, first strand: chain 'C' and resid 711 through 728 removed outlier: 6.667A pdb=" N GLN C1071 " --> pdb=" O THR C 716 " (cutoff:3.500A) removed outlier: 5.942A pdb=" N PHE C 718 " --> pdb=" O PRO C1069 " (cutoff:3.500A) removed outlier: 7.112A pdb=" N ILE C 720 " --> pdb=" O TYR C1067 " (cutoff:3.500A) removed outlier: 7.105A pdb=" N TYR C1067 " --> pdb=" O ILE C 720 " (cutoff:3.500A) removed outlier: 6.799A pdb=" N VAL C 722 " --> pdb=" O VAL C1065 " (cutoff:3.500A) removed outlier: 6.803A pdb=" N VAL C1065 " --> pdb=" O VAL C 722 " (cutoff:3.500A) removed outlier: 6.738A pdb=" N THR C 724 " --> pdb=" O LEU C1063 " (cutoff:3.500A) removed outlier: 6.809A pdb=" N LEU C1063 " --> pdb=" O THR C 724 " (cutoff:3.500A) removed outlier: 6.937A pdb=" N ILE C 726 " --> pdb=" O VAL C1061 " (cutoff:3.500A) removed outlier: 7.013A pdb=" N VAL C1061 " --> pdb=" O ILE C 726 " (cutoff:3.500A) removed outlier: 6.088A pdb=" N GLY C1059 " --> pdb=" O PRO C 728 " (cutoff:3.500A) removed outlier: 5.887A pdb=" N TYR C1067 " --> pdb=" O HIS C1048 " (cutoff:3.500A) removed outlier: 5.694A pdb=" N HIS C1048 " --> pdb=" O TYR C1067 " (cutoff:3.500A) Processing sheet with id=AE7, first strand: chain 'C' and resid 711 through 728 removed outlier: 6.667A pdb=" N GLN C1071 " --> pdb=" O THR C 716 " (cutoff:3.500A) removed outlier: 5.942A pdb=" N PHE C 718 " --> pdb=" O PRO C1069 " (cutoff:3.500A) removed outlier: 7.112A pdb=" N ILE C 720 " --> pdb=" O TYR C1067 " (cutoff:3.500A) removed outlier: 7.105A pdb=" N TYR C1067 " --> pdb=" O ILE C 720 " (cutoff:3.500A) removed outlier: 6.799A pdb=" N VAL C 722 " --> pdb=" O VAL C1065 " (cutoff:3.500A) removed outlier: 6.803A pdb=" N VAL C1065 " --> pdb=" O VAL C 722 " (cutoff:3.500A) removed outlier: 6.738A pdb=" N THR C 724 " --> pdb=" O LEU C1063 " (cutoff:3.500A) removed outlier: 6.809A pdb=" N LEU C1063 " --> pdb=" O THR C 724 " (cutoff:3.500A) removed outlier: 6.937A pdb=" N ILE C 726 " --> pdb=" O VAL C1061 " (cutoff:3.500A) removed outlier: 7.013A pdb=" N VAL C1061 " --> pdb=" O ILE C 726 " (cutoff:3.500A) removed outlier: 6.088A pdb=" N GLY C1059 " --> pdb=" O PRO C 728 " (cutoff:3.500A) removed outlier: 3.571A pdb=" N THR C1076 " --> pdb=" O SER C1097 " (cutoff:3.500A) removed outlier: 3.692A pdb=" N ALA C1078 " --> pdb=" O PHE C1095 " (cutoff:3.500A) removed outlier: 4.582A pdb=" N PHE C1095 " --> pdb=" O ALA C1078 " (cutoff:3.500A) Processing sheet with id=AE8, first strand: chain 'C' and resid 733 through 736 removed outlier: 4.542A pdb=" N LYS C 733 " --> pdb=" O LEU C 861 " (cutoff:3.500A) Processing sheet with id=AE9, first strand: chain 'C' and resid 1120 through 1122 Processing sheet with id=AF1, first strand: chain 'D' and resid 131 through 132 removed outlier: 3.853A pdb=" N LEU D 142 " --> pdb=" O VAL D 132 " (cutoff:3.500A) Processing sheet with id=AF2, first strand: chain 'D' and resid 262 through 263 removed outlier: 5.773A pdb=" N LEU D 262 " --> pdb=" O VAL D 488 " (cutoff:3.500A) No H-bonds generated for sheet with id=AF2 Processing sheet with id=AF3, first strand: chain 'D' and resid 347 through 352 removed outlier: 5.866A pdb=" N ASP D 355 " --> pdb=" O LEU D 351 " (cutoff:3.500A) Processing sheet with id=AF4, first strand: chain 'E' and resid 262 through 263 removed outlier: 5.515A pdb=" N LEU E 262 " --> pdb=" O VAL E 488 " (cutoff:3.500A) No H-bonds generated for sheet with id=AF4 Processing sheet with id=AF5, first strand: chain 'E' and resid 347 through 352 removed outlier: 6.393A pdb=" N ASP E 355 " --> pdb=" O LEU E 351 " (cutoff:3.500A) 1529 hydrogen bonds defined for protein. 4305 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: 9.97 Time building geometry restraints manager: 4.81 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.21 - 1.33: 8194 1.33 - 1.45: 7855 1.45 - 1.58: 19242 1.58 - 1.70: 1 1.70 - 1.82: 238 Bond restraints: 35530 Sorted by residual: bond pdb=" CA SER A 596 " pdb=" CB SER A 596 " ideal model delta sigma weight residual 1.531 1.462 0.069 1.52e-02 4.33e+03 2.04e+01 bond pdb=" N VAL A 539 " pdb=" CA VAL A 539 " ideal model delta sigma weight residual 1.458 1.492 -0.034 1.08e-02 8.57e+03 9.76e+00 bond pdb=" N ILE A 587 " pdb=" CA ILE A 587 " ideal model delta sigma weight residual 1.459 1.497 -0.038 1.25e-02 6.40e+03 9.47e+00 bond pdb=" N VAL A 534 " pdb=" CA VAL A 534 " ideal model delta sigma weight residual 1.458 1.495 -0.036 1.21e-02 6.83e+03 8.86e+00 bond pdb=" N LYS A 537 " pdb=" CA LYS A 537 " ideal model delta sigma weight residual 1.455 1.489 -0.034 1.18e-02 7.18e+03 8.27e+00 ... (remaining 35525 not shown) Histogram of bond angle deviations from ideal: 0.00 - 1.56: 47027 1.56 - 3.12: 1122 3.12 - 4.67: 138 4.67 - 6.23: 24 6.23 - 7.79: 6 Bond angle restraints: 48317 Sorted by residual: angle pdb=" CA PRO E 469 " pdb=" N PRO E 469 " pdb=" CD PRO E 469 " ideal model delta sigma weight residual 112.00 104.21 7.79 1.40e+00 5.10e-01 3.10e+01 angle pdb=" C CYS A 590 " pdb=" CA CYS A 590 " pdb=" CB CYS A 590 " ideal model delta sigma weight residual 111.88 117.47 -5.59 1.41e+00 5.03e-01 1.57e+01 angle pdb=" CA SER A 591 " pdb=" C SER A 591 " pdb=" O SER A 591 " ideal model delta sigma weight residual 122.14 117.71 4.43 1.24e+00 6.50e-01 1.28e+01 angle pdb=" CA CYS B 590 " pdb=" C CYS B 590 " pdb=" O CYS B 590 " ideal model delta sigma weight residual 121.87 117.75 4.12 1.16e+00 7.43e-01 1.26e+01 angle pdb=" N PRO B 986 " pdb=" CA PRO B 986 " pdb=" C PRO B 986 " ideal model delta sigma weight residual 110.70 114.66 -3.96 1.22e+00 6.72e-01 1.06e+01 ... (remaining 48312 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.98: 19813 17.98 - 35.95: 1553 35.95 - 53.93: 298 53.93 - 71.90: 77 71.90 - 89.88: 35 Dihedral angle restraints: 21776 sinusoidal: 9253 harmonic: 12523 Sorted by residual: dihedral pdb=" CB CYS E 133 " pdb=" SG CYS E 133 " pdb=" SG CYS E 141 " pdb=" CB CYS E 141 " ideal model delta sinusoidal sigma weight residual 93.00 33.58 59.42 1 1.00e+01 1.00e-02 4.72e+01 dihedral pdb=" CB CYS A1082 " pdb=" SG CYS A1082 " pdb=" SG CYS A1126 " pdb=" CB CYS A1126 " ideal model delta sinusoidal sigma weight residual -86.00 -32.02 -53.98 1 1.00e+01 1.00e-02 3.95e+01 dihedral pdb=" CB CYS D 133 " pdb=" SG CYS D 133 " pdb=" SG CYS D 141 " pdb=" CB CYS D 141 " ideal model delta sinusoidal sigma weight residual 93.00 48.75 44.25 1 1.00e+01 1.00e-02 2.72e+01 ... (remaining 21773 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.175: 5480 0.175 - 0.350: 7 0.350 - 0.526: 2 0.526 - 0.701: 0 0.701 - 0.876: 1 Chirality restraints: 5490 Sorted by residual: chirality pdb=" C1 NAG G 1 " pdb=" ND2 ASN B1074 " pdb=" C2 NAG G 1 " pdb=" O5 NAG G 1 " both_signs ideal model delta sigma weight residual False -2.40 -1.52 -0.88 2.00e-01 2.50e+01 1.92e+01 chirality pdb=" C1 NAG D 701 " pdb=" ND2 ASN D 53 " pdb=" C2 NAG D 701 " pdb=" O5 NAG D 701 " both_signs ideal model delta sigma weight residual False -2.40 -1.99 -0.41 2.00e-01 2.50e+01 4.26e+00 chirality pdb=" C1 NAG E 705 " pdb=" ND2 ASN E 432 " pdb=" C2 NAG E 705 " pdb=" O5 NAG E 705 " both_signs ideal model delta sigma weight residual False -2.40 -2.04 -0.36 2.00e-01 2.50e+01 3.16e+00 ... (remaining 5487 not shown) Planarity restraints: 6217 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C ILE E 468 " 0.092 5.00e-02 4.00e+02 1.34e-01 2.89e+01 pdb=" N PRO E 469 " -0.232 5.00e-02 4.00e+02 pdb=" CA PRO E 469 " 0.070 5.00e-02 4.00e+02 pdb=" CD PRO E 469 " 0.070 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" CA GLN A 314 " 0.017 2.00e-02 2.50e+03 3.49e-02 1.22e+01 pdb=" C GLN A 314 " -0.060 2.00e-02 2.50e+03 pdb=" O GLN A 314 " 0.023 2.00e-02 2.50e+03 pdb=" N THR A 315 " 0.020 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C LEU A 84 " 0.039 5.00e-02 4.00e+02 6.04e-02 5.85e+00 pdb=" N PRO A 85 " -0.105 5.00e-02 4.00e+02 pdb=" CA PRO A 85 " 0.032 5.00e-02 4.00e+02 pdb=" CD PRO A 85 " 0.033 5.00e-02 4.00e+02 ... (remaining 6214 not shown) Histogram of nonbonded interaction distances: 2.14 - 2.69: 725 2.69 - 3.24: 33774 3.24 - 3.79: 54632 3.79 - 4.35: 73005 4.35 - 4.90: 120684 Nonbonded interactions: 282820 Sorted by model distance: nonbonded pdb=" NH1 ARG E 482 " pdb=" OG1 THR E 608 " model vdw 2.136 3.120 nonbonded pdb=" OH TYR B 756 " pdb=" OD1 ASP B 994 " model vdw 2.178 3.040 nonbonded pdb=" OH TYR C 756 " pdb=" OD1 ASP C 994 " model vdw 2.190 3.040 nonbonded pdb=" OH TYR B 91 " pdb=" OE2 GLU B 191 " model vdw 2.200 3.040 nonbonded pdb=" OG1 THR C 109 " pdb=" OG1 THR C 114 " model vdw 2.201 3.040 ... (remaining 282815 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 14 through 518 or (resid 519 through 520 and (name N or na \ me CA or name C or name O or name CB )) or resid 521 through 1302)) selection = (chain 'B' and (resid 14 through 518 or (resid 519 through 520 and (name N or na \ me CA or name C or name O or name CB )) or resid 521 through 1302)) selection = (chain 'C' and resid 14 through 1302) } ncs_group { reference = chain 'D' selection = chain 'E' } 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 'M' selection = chain 'N' selection = chain 'O' selection = chain 'P' selection = chain 'Q' selection = chain 'R' selection = chain 'S' } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as individual isotropic Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 12.630 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: 0.050 Extract box with map and model: 0.770 Check model and map are aligned: 0.120 Set scattering table: 0.090 Process input model: 38.910 Find NCS groups from input model: 1.000 Set up NCS constraints: 0.110 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.010 Load rotamer database and sin/cos tables:7.400 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 61.090 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7905 moved from start: 0.0000 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.092 35621 Z= 0.196 Angle : 0.621 20.771 48547 Z= 0.324 Chirality : 0.047 0.876 5490 Planarity : 0.004 0.134 6183 Dihedral : 13.670 89.875 13575 Min Nonbonded Distance : 2.136 Molprobity Statistics. All-atom Clashscore : 8.34 Ramachandran Plot: Outliers : 0.05 % Allowed : 2.70 % Favored : 97.26 % Rotamer: Outliers : 0.05 % Allowed : 0.13 % Favored : 99.81 % 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: 0.05 (0.13), residues: 4228 helix: 1.02 (0.14), residues: 1409 sheet: -0.06 (0.20), residues: 674 loop : -0.55 (0.13), residues: 2145 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.007 0.000 ARG D 582 TYR 0.019 0.001 TYR B 873 PHE 0.034 0.001 PHE B 906 TRP 0.026 0.001 TRP E 461 HIS 0.003 0.001 HIS B 954 Details of bonding type rmsd covalent geometry : bond 0.00396 (35530) covalent geometry : angle 0.57851 (48317) SS BOND : bond 0.00668 ( 43) SS BOND : angle 1.69510 ( 86) hydrogen bonds : bond 0.22296 ( 1503) hydrogen bonds : angle 8.12071 ( 4305) link_BETA1-4 : bond 0.00337 ( 14) link_BETA1-4 : angle 1.51869 ( 42) link_NAG-ASN : bond 0.00784 ( 34) link_NAG-ASN : angle 4.64190 ( 102) *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 8456 Ramachandran restraints generated. 4228 Oldfield, 0 Emsley, 4228 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 8456 Ramachandran restraints generated. 4228 Oldfield, 0 Emsley, 4228 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 213 residues out of total 3773 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 2 poor density : 211 time to evaluate : 1.409 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 353 TRP cc_start: 0.3574 (p-90) cc_final: 0.3206 (p90) REVERT: B 239 GLN cc_start: 0.7572 (tt0) cc_final: 0.7075 (tt0) REVERT: C 140 PHE cc_start: 0.7612 (p90) cc_final: 0.7276 (p90) REVERT: C 1002 GLN cc_start: 0.7803 (tm-30) cc_final: 0.7555 (tm-30) REVERT: E 62 MET cc_start: -0.0420 (tpt) cc_final: -0.0728 (tpp) REVERT: E 82 MET cc_start: 0.2977 (pmm) cc_final: -0.0849 (tmt) REVERT: E 474 MET cc_start: 0.1925 (mmm) cc_final: 0.1650 (mmm) outliers start: 2 outliers final: 1 residues processed: 211 average time/residue: 0.6812 time to fit residues: 176.1084 Evaluate side-chains 160 residues out of total 3773 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 1 poor density : 159 time to evaluate : 1.357 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 198 ASP Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 427 random chunks: chunk 197 optimal weight: 0.4980 chunk 388 optimal weight: 20.0000 chunk 215 optimal weight: 8.9990 chunk 20 optimal weight: 20.0000 chunk 132 optimal weight: 40.0000 chunk 261 optimal weight: 0.2980 chunk 248 optimal weight: 20.0000 chunk 207 optimal weight: 0.9980 chunk 401 optimal weight: 20.0000 chunk 424 optimal weight: 20.0000 chunk 155 optimal weight: 8.9990 overall best weight: 3.9584 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 207 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 532 ASN A 536 ASN A 762 GLN A 804 GLN A 935 GLN A 965 GLN B 81 ASN B 188 ASN B 955 ASN B1002 GLN C 165 ASN C 474 GLN D 117 ASN D 373 HIS ** D 374 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 524 GLN E 330 ASN ** E 374 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 16 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4529 r_free = 0.4529 target = 0.189334 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 33)----------------| | r_work = 0.3487 r_free = 0.3487 target = 0.114981 restraints weight = 69920.918| |-----------------------------------------------------------------------------| r_work (start): 0.3340 rms_B_bonded: 6.28 r_work: 0.2898 rms_B_bonded: 3.87 restraints_weight: 0.5000 r_work (final): 0.2898 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8290 moved from start: 0.1347 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.009 0.063 35621 Z= 0.357 Angle : 0.724 13.536 48547 Z= 0.367 Chirality : 0.051 0.391 5490 Planarity : 0.005 0.078 6183 Dihedral : 6.075 55.512 5608 Min Nonbonded Distance : 2.435 Molprobity Statistics. All-atom Clashscore : 8.11 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.52 % Favored : 96.48 % Rotamer: Outliers : 0.82 % Allowed : 6.89 % Favored : 92.29 % 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: -0.23 (0.12), residues: 4228 helix: 0.85 (0.14), residues: 1424 sheet: -0.18 (0.19), residues: 703 loop : -0.79 (0.13), residues: 2101 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.005 0.001 ARG D 582 TYR 0.024 0.002 TYR B 904 PHE 0.049 0.002 PHE B 906 TRP 0.025 0.002 TRP E 461 HIS 0.011 0.002 HIS A 207 Details of bonding type rmsd covalent geometry : bond 0.00855 (35530) covalent geometry : angle 0.69120 (48317) SS BOND : bond 0.00524 ( 43) SS BOND : angle 1.57821 ( 86) hydrogen bonds : bond 0.06589 ( 1503) hydrogen bonds : angle 6.02133 ( 4305) link_BETA1-4 : bond 0.00360 ( 14) link_BETA1-4 : angle 1.62592 ( 42) link_NAG-ASN : bond 0.00811 ( 34) link_NAG-ASN : angle 4.47655 ( 102) *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 8456 Ramachandran restraints generated. 4228 Oldfield, 0 Emsley, 4228 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 8456 Ramachandran restraints generated. 4228 Oldfield, 0 Emsley, 4228 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 215 residues out of total 3773 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 31 poor density : 184 time to evaluate : 1.399 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 353 TRP cc_start: 0.3902 (p-90) cc_final: 0.3485 (p90) REVERT: A 780 GLU cc_start: 0.8890 (OUTLIER) cc_final: 0.8275 (mp0) REVERT: B 239 GLN cc_start: 0.7705 (tt0) cc_final: 0.7184 (tt0) REVERT: C 140 PHE cc_start: 0.7521 (p90) cc_final: 0.7105 (p90) REVERT: C 269 TYR cc_start: 0.8284 (m-80) cc_final: 0.7963 (m-80) REVERT: C 1002 GLN cc_start: 0.8621 (tm-30) cc_final: 0.7888 (tm-30) REVERT: C 1017 GLU cc_start: 0.8693 (tp30) cc_final: 0.8488 (tp30) REVERT: D 111 ASP cc_start: 0.2876 (t0) cc_final: 0.2438 (t0) REVERT: D 360 MET cc_start: 0.2133 (OUTLIER) cc_final: 0.1584 (mtp) REVERT: D 525 PHE cc_start: 0.1737 (m-10) cc_final: 0.1446 (m-10) REVERT: D 557 MET cc_start: 0.1496 (OUTLIER) cc_final: 0.1207 (tpt) REVERT: E 62 MET cc_start: -0.0324 (tpt) cc_final: -0.0554 (tpp) REVERT: E 82 MET cc_start: 0.3764 (pmm) cc_final: 0.1891 (tmt) REVERT: E 480 MET cc_start: -0.0116 (mmt) cc_final: -0.0670 (ttt) REVERT: E 524 GLN cc_start: 0.0204 (mt0) cc_final: -0.0851 (tp-100) outliers start: 31 outliers final: 18 residues processed: 200 average time/residue: 0.7084 time to fit residues: 171.5865 Evaluate side-chains 175 residues out of total 3773 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 21 poor density : 154 time to evaluate : 1.362 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 51 THR Chi-restraints excluded: chain A residue 705 VAL Chi-restraints excluded: chain A residue 780 GLU Chi-restraints excluded: chain A residue 1118 ASP Chi-restraints excluded: chain B residue 745 ASP Chi-restraints excluded: chain B residue 994 ASP Chi-restraints excluded: chain B residue 1092 GLU Chi-restraints excluded: chain C residue 565 PHE Chi-restraints excluded: chain C residue 582 LEU Chi-restraints excluded: chain C residue 991 VAL Chi-restraints excluded: chain D residue 283 VAL Chi-restraints excluded: chain D residue 322 ASN Chi-restraints excluded: chain D residue 360 MET Chi-restraints excluded: chain D residue 366 MET Chi-restraints excluded: chain D residue 494 ASP Chi-restraints excluded: chain D residue 504 PHE Chi-restraints excluded: chain D residue 557 MET Chi-restraints excluded: chain E residue 152 MET Chi-restraints excluded: chain E residue 277 ASN Chi-restraints excluded: chain E residue 310 GLU Chi-restraints excluded: chain E residue 383 MET Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 427 random chunks: chunk 4 optimal weight: 0.9980 chunk 161 optimal weight: 1.9990 chunk 136 optimal weight: 4.9990 chunk 412 optimal weight: 20.0000 chunk 367 optimal weight: 10.0000 chunk 217 optimal weight: 20.0000 chunk 335 optimal weight: 0.0370 chunk 369 optimal weight: 20.0000 chunk 195 optimal weight: 0.6980 chunk 175 optimal weight: 0.9980 chunk 79 optimal weight: 0.6980 overall best weight: 0.6858 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 121 ASN ** A 207 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 762 GLN B1005 GLN D 42 GLN ** D 374 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4565 r_free = 0.4565 target = 0.192027 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 41)----------------| | r_work = 0.3758 r_free = 0.3758 target = 0.124216 restraints weight = 70358.597| |-----------------------------------------------------------------------------| r_work (start): 0.3502 rms_B_bonded: 5.82 r_work: 0.3023 rms_B_bonded: 3.66 restraints_weight: 0.5000 r_work (final): 0.3023 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8146 moved from start: 0.1462 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.038 35621 Z= 0.118 Angle : 0.553 11.221 48547 Z= 0.280 Chirality : 0.044 0.381 5490 Planarity : 0.004 0.060 6183 Dihedral : 5.314 55.705 5606 Min Nonbonded Distance : 2.463 Molprobity Statistics. All-atom Clashscore : 7.05 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.18 % Favored : 97.82 % Rotamer: Outliers : 1.06 % Allowed : 8.56 % Favored : 90.38 % 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: 0.12 (0.13), residues: 4228 helix: 1.22 (0.14), residues: 1399 sheet: -0.06 (0.18), residues: 726 loop : -0.60 (0.13), residues: 2103 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.004 0.000 ARG A 498 TYR 0.019 0.001 TYR A1067 PHE 0.019 0.001 PHE B 981 TRP 0.025 0.001 TRP A 436 HIS 0.009 0.001 HIS A 207 Details of bonding type rmsd covalent geometry : bond 0.00248 (35530) covalent geometry : angle 0.52522 (48317) SS BOND : bond 0.00266 ( 43) SS BOND : angle 1.00887 ( 86) hydrogen bonds : bond 0.04957 ( 1503) hydrogen bonds : angle 5.52353 ( 4305) link_BETA1-4 : bond 0.00444 ( 14) link_BETA1-4 : angle 1.06272 ( 42) link_NAG-ASN : bond 0.00685 ( 34) link_NAG-ASN : angle 3.69995 ( 102) *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 8456 Ramachandran restraints generated. 4228 Oldfield, 0 Emsley, 4228 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 8456 Ramachandran restraints generated. 4228 Oldfield, 0 Emsley, 4228 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 234 residues out of total 3773 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 40 poor density : 194 time to evaluate : 1.526 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 353 TRP cc_start: 0.3928 (p-90) cc_final: 0.3583 (p90) REVERT: A 432 CYS cc_start: 0.7230 (OUTLIER) cc_final: 0.6834 (m) REVERT: B 239 GLN cc_start: 0.7868 (tt0) cc_final: 0.7246 (tt0) REVERT: B 950 ASP cc_start: 0.8578 (m-30) cc_final: 0.8246 (m-30) REVERT: C 140 PHE cc_start: 0.7433 (p90) cc_final: 0.7036 (p90) REVERT: C 239 GLN cc_start: 0.8202 (pt0) cc_final: 0.7823 (tt0) REVERT: C 269 TYR cc_start: 0.8298 (m-80) cc_final: 0.8022 (m-80) REVERT: C 934 ILE cc_start: 0.8408 (mm) cc_final: 0.8129 (mp) REVERT: D 110 GLU cc_start: 0.5096 (pm20) cc_final: 0.4432 (pm20) REVERT: D 360 MET cc_start: 0.1890 (OUTLIER) cc_final: 0.1233 (mtp) REVERT: D 525 PHE cc_start: 0.1438 (m-10) cc_final: 0.1180 (m-10) REVERT: D 557 MET cc_start: 0.1725 (ptt) cc_final: 0.1465 (tpt) REVERT: E 82 MET cc_start: 0.3366 (pmm) cc_final: 0.0583 (tmt) REVERT: E 323 MET cc_start: -0.1888 (mmm) cc_final: -0.2291 (mmm) REVERT: E 366 MET cc_start: 0.1309 (tpp) cc_final: -0.1043 (mmt) REVERT: E 524 GLN cc_start: 0.0451 (mt0) cc_final: -0.0674 (tp-100) outliers start: 40 outliers final: 14 residues processed: 220 average time/residue: 0.6212 time to fit residues: 168.1009 Evaluate side-chains 188 residues out of total 3773 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 16 poor density : 172 time to evaluate : 1.094 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 432 CYS Chi-restraints excluded: chain A residue 553 THR Chi-restraints excluded: chain A residue 1118 ASP Chi-restraints excluded: chain B residue 745 ASP Chi-restraints excluded: chain B residue 994 ASP Chi-restraints excluded: chain C residue 274 THR Chi-restraints excluded: chain C residue 582 LEU Chi-restraints excluded: chain C residue 991 VAL Chi-restraints excluded: chain C residue 1010 GLN Chi-restraints excluded: chain D residue 283 VAL Chi-restraints excluded: chain D residue 322 ASN Chi-restraints excluded: chain D residue 360 MET Chi-restraints excluded: chain D residue 366 MET Chi-restraints excluded: chain D residue 504 PHE Chi-restraints excluded: chain E residue 139 GLN Chi-restraints excluded: chain E residue 277 ASN Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 427 random chunks: chunk 77 optimal weight: 0.8980 chunk 414 optimal weight: 6.9990 chunk 53 optimal weight: 0.9990 chunk 244 optimal weight: 8.9990 chunk 228 optimal weight: 0.9980 chunk 72 optimal weight: 4.9990 chunk 102 optimal weight: 2.9990 chunk 28 optimal weight: 0.8980 chunk 254 optimal weight: 5.9990 chunk 374 optimal weight: 8.9990 chunk 165 optimal weight: 0.9990 overall best weight: 0.9584 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 115 GLN ** A 207 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 965 GLN B1002 GLN B1005 GLN ** D 374 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 96 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 340 GLN Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4563 r_free = 0.4563 target = 0.191976 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 39)----------------| | r_work = 0.3700 r_free = 0.3700 target = 0.122278 restraints weight = 70262.639| |-----------------------------------------------------------------------------| r_work (start): 0.3460 rms_B_bonded: 6.99 r_work: 0.2991 rms_B_bonded: 3.75 restraints_weight: 0.5000 r_work (final): 0.2991 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8184 moved from start: 0.1658 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.087 35621 Z= 0.130 Angle : 0.547 10.826 48547 Z= 0.275 Chirality : 0.044 0.377 5490 Planarity : 0.004 0.055 6183 Dihedral : 4.956 55.663 5606 Min Nonbonded Distance : 2.418 Molprobity Statistics. All-atom Clashscore : 6.82 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.55 % Favored : 97.45 % Rotamer: Outliers : 1.30 % Allowed : 10.39 % Favored : 88.31 % 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: 0.22 (0.13), residues: 4228 helix: 1.27 (0.14), residues: 1428 sheet: 0.02 (0.18), residues: 723 loop : -0.56 (0.13), residues: 2077 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.004 0.000 ARG A 498 TYR 0.019 0.001 TYR E 454 PHE 0.015 0.001 PHE B 157 TRP 0.026 0.001 TRP A 436 HIS 0.008 0.001 HIS A 207 Details of bonding type rmsd covalent geometry : bond 0.00295 (35530) covalent geometry : angle 0.51867 (48317) SS BOND : bond 0.00240 ( 43) SS BOND : angle 1.40106 ( 86) hydrogen bonds : bond 0.04621 ( 1503) hydrogen bonds : angle 5.33356 ( 4305) link_BETA1-4 : bond 0.00365 ( 14) link_BETA1-4 : angle 1.06143 ( 42) link_NAG-ASN : bond 0.00651 ( 34) link_NAG-ASN : angle 3.61160 ( 102) *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 8456 Ramachandran restraints generated. 4228 Oldfield, 0 Emsley, 4228 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 8456 Ramachandran restraints generated. 4228 Oldfield, 0 Emsley, 4228 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 236 residues out of total 3773 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 49 poor density : 187 time to evaluate : 1.358 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 353 TRP cc_start: 0.3985 (p-90) cc_final: 0.3617 (p90) REVERT: A 432 CYS cc_start: 0.7466 (OUTLIER) cc_final: 0.7073 (m) REVERT: A 780 GLU cc_start: 0.8848 (OUTLIER) cc_final: 0.8153 (mp0) REVERT: B 239 GLN cc_start: 0.7838 (tt0) cc_final: 0.7272 (tt0) REVERT: B 790 LYS cc_start: 0.8688 (OUTLIER) cc_final: 0.8412 (mtmt) REVERT: B 950 ASP cc_start: 0.8562 (m-30) cc_final: 0.8234 (m-30) REVERT: C 140 PHE cc_start: 0.7327 (p90) cc_final: 0.7039 (p90) REVERT: C 239 GLN cc_start: 0.8165 (pt0) cc_final: 0.7803 (tt0) REVERT: C 269 TYR cc_start: 0.8309 (m-80) cc_final: 0.8006 (m-80) REVERT: C 740 MET cc_start: 0.8916 (OUTLIER) cc_final: 0.8453 (ttp) REVERT: C 934 ILE cc_start: 0.8298 (mm) cc_final: 0.8049 (mp) REVERT: D 55 THR cc_start: 0.3183 (OUTLIER) cc_final: 0.2741 (t) REVERT: D 360 MET cc_start: 0.2044 (OUTLIER) cc_final: 0.1320 (mtp) REVERT: D 525 PHE cc_start: 0.1509 (m-10) cc_final: 0.1251 (m-10) REVERT: E 82 MET cc_start: 0.3523 (pmm) cc_final: 0.1063 (tmt) REVERT: E 474 MET cc_start: -0.1320 (OUTLIER) cc_final: -0.1586 (mpm) REVERT: E 524 GLN cc_start: 0.0434 (mt0) cc_final: -0.0675 (tp-100) outliers start: 49 outliers final: 21 residues processed: 221 average time/residue: 0.6258 time to fit residues: 170.3937 Evaluate side-chains 202 residues out of total 3773 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 28 poor density : 174 time to evaluate : 1.010 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 244 LEU Chi-restraints excluded: chain A residue 432 CYS Chi-restraints excluded: chain A residue 553 THR Chi-restraints excluded: chain A residue 705 VAL Chi-restraints excluded: chain A residue 780 GLU Chi-restraints excluded: chain A residue 934 ILE Chi-restraints excluded: chain A residue 1118 ASP Chi-restraints excluded: chain B residue 738 CYS Chi-restraints excluded: chain B residue 745 ASP Chi-restraints excluded: chain B residue 790 LYS Chi-restraints excluded: chain B residue 859 THR Chi-restraints excluded: chain B residue 982 SER Chi-restraints excluded: chain B residue 994 ASP Chi-restraints excluded: chain C residue 258 TRP Chi-restraints excluded: chain C residue 274 THR Chi-restraints excluded: chain C residue 430 THR Chi-restraints excluded: chain C residue 582 LEU Chi-restraints excluded: chain C residue 740 MET Chi-restraints excluded: chain C residue 931 ILE Chi-restraints excluded: chain C residue 991 VAL Chi-restraints excluded: chain D residue 55 THR Chi-restraints excluded: chain D residue 283 VAL Chi-restraints excluded: chain D residue 322 ASN Chi-restraints excluded: chain D residue 360 MET Chi-restraints excluded: chain D residue 366 MET Chi-restraints excluded: chain D residue 504 PHE Chi-restraints excluded: chain E residue 139 GLN Chi-restraints excluded: chain E residue 474 MET Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 427 random chunks: chunk 142 optimal weight: 7.9990 chunk 106 optimal weight: 2.9990 chunk 198 optimal weight: 1.9990 chunk 127 optimal weight: 3.9990 chunk 131 optimal weight: 0.6980 chunk 87 optimal weight: 2.9990 chunk 382 optimal weight: 20.0000 chunk 164 optimal weight: 5.9990 chunk 349 optimal weight: 30.0000 chunk 248 optimal weight: 20.0000 chunk 397 optimal weight: 40.0000 overall best weight: 2.5388 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 115 GLN ** A 207 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 907 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 965 GLN B 125 ASN B 218 GLN B 978 ASN B1005 GLN ** D 374 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 552 GLN ** E 96 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 7 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4540 r_free = 0.4540 target = 0.190426 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 41)----------------| | r_work = 0.3729 r_free = 0.3729 target = 0.122168 restraints weight = 70026.869| |-----------------------------------------------------------------------------| r_work (start): 0.3453 rms_B_bonded: 6.01 r_work: 0.2954 rms_B_bonded: 3.62 restraints_weight: 0.5000 r_work (final): 0.2954 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8240 moved from start: 0.1887 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.077 35621 Z= 0.240 Angle : 0.609 11.582 48547 Z= 0.306 Chirality : 0.046 0.375 5490 Planarity : 0.004 0.052 6183 Dihedral : 5.039 55.566 5606 Min Nonbonded Distance : 2.438 Molprobity Statistics. All-atom Clashscore : 7.49 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.05 % Favored : 96.95 % Rotamer: Outliers : 1.83 % Allowed : 11.48 % Favored : 86.69 % 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: 0.09 (0.13), residues: 4228 helix: 1.24 (0.14), residues: 1420 sheet: -0.09 (0.19), residues: 718 loop : -0.68 (0.13), residues: 2090 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.004 0.000 ARG A 498 TYR 0.020 0.002 TYR C 904 PHE 0.019 0.002 PHE C1121 TRP 0.023 0.001 TRP A 436 HIS 0.007 0.001 HIS A 207 Details of bonding type rmsd covalent geometry : bond 0.00576 (35530) covalent geometry : angle 0.58038 (48317) SS BOND : bond 0.00314 ( 43) SS BOND : angle 1.47779 ( 86) hydrogen bonds : bond 0.05216 ( 1503) hydrogen bonds : angle 5.39454 ( 4305) link_BETA1-4 : bond 0.00235 ( 14) link_BETA1-4 : angle 1.23198 ( 42) link_NAG-ASN : bond 0.00688 ( 34) link_NAG-ASN : angle 3.82534 ( 102) *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 8456 Ramachandran restraints generated. 4228 Oldfield, 0 Emsley, 4228 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 8456 Ramachandran restraints generated. 4228 Oldfield, 0 Emsley, 4228 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 248 residues out of total 3773 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 69 poor density : 179 time to evaluate : 1.223 Fit side-chains revert: symmetry clash REVERT: A 126 VAL cc_start: 0.7417 (OUTLIER) cc_final: 0.7114 (m) REVERT: A 353 TRP cc_start: 0.4062 (p-90) cc_final: 0.3745 (p90) REVERT: A 432 CYS cc_start: 0.7409 (OUTLIER) cc_final: 0.6989 (m) REVERT: A 780 GLU cc_start: 0.8927 (OUTLIER) cc_final: 0.8237 (mp0) REVERT: B 239 GLN cc_start: 0.7904 (tt0) cc_final: 0.7364 (tt0) REVERT: B 790 LYS cc_start: 0.8708 (OUTLIER) cc_final: 0.8469 (mtmt) REVERT: B 950 ASP cc_start: 0.8659 (m-30) cc_final: 0.8297 (m-30) REVERT: C 140 PHE cc_start: 0.7375 (p90) cc_final: 0.7086 (p90) REVERT: C 170 TYR cc_start: 0.7660 (t80) cc_final: 0.7372 (t80) REVERT: C 200 TYR cc_start: 0.7984 (m-80) cc_final: 0.7626 (t80) REVERT: C 233 ILE cc_start: 0.7786 (OUTLIER) cc_final: 0.7586 (pp) REVERT: C 269 TYR cc_start: 0.8337 (m-80) cc_final: 0.8070 (m-80) REVERT: C 565 PHE cc_start: 0.8116 (OUTLIER) cc_final: 0.7570 (p90) REVERT: C 714 ILE cc_start: 0.9417 (OUTLIER) cc_final: 0.9195 (mm) REVERT: C 740 MET cc_start: 0.8994 (OUTLIER) cc_final: 0.8540 (ttp) REVERT: C 934 ILE cc_start: 0.8574 (mm) cc_final: 0.8276 (mp) REVERT: D 55 THR cc_start: 0.3202 (OUTLIER) cc_final: 0.2739 (t) REVERT: D 255 TYR cc_start: 0.3098 (t80) cc_final: 0.2100 (m-10) REVERT: D 360 MET cc_start: 0.2272 (OUTLIER) cc_final: 0.1592 (mtp) REVERT: D 557 MET cc_start: 0.2062 (tpt) cc_final: 0.1849 (tpt) REVERT: E 62 MET cc_start: -0.1737 (OUTLIER) cc_final: -0.1987 (tpp) REVERT: E 82 MET cc_start: 0.3371 (pmm) cc_final: 0.0870 (tmt) REVERT: E 270 MET cc_start: 0.1276 (ptm) cc_final: -0.0673 (tpt) REVERT: E 366 MET cc_start: 0.1021 (tpp) cc_final: -0.0977 (mmt) REVERT: E 474 MET cc_start: -0.1353 (mpm) cc_final: -0.1658 (mpm) REVERT: E 524 GLN cc_start: 0.0456 (mt0) cc_final: -0.0666 (tp-100) outliers start: 69 outliers final: 22 residues processed: 226 average time/residue: 0.5794 time to fit residues: 163.1344 Evaluate side-chains 202 residues out of total 3773 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 33 poor density : 169 time to evaluate : 1.308 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 51 THR Chi-restraints excluded: chain A residue 126 VAL Chi-restraints excluded: chain A residue 244 LEU Chi-restraints excluded: chain A residue 432 CYS Chi-restraints excluded: chain A residue 553 THR Chi-restraints excluded: chain A residue 705 VAL Chi-restraints excluded: chain A residue 780 GLU Chi-restraints excluded: chain A residue 1118 ASP Chi-restraints excluded: chain B residue 551 VAL Chi-restraints excluded: chain B residue 738 CYS Chi-restraints excluded: chain B residue 745 ASP Chi-restraints excluded: chain B residue 790 LYS Chi-restraints excluded: chain B residue 859 THR Chi-restraints excluded: chain B residue 982 SER Chi-restraints excluded: chain B residue 994 ASP Chi-restraints excluded: chain C residue 233 ILE Chi-restraints excluded: chain C residue 258 TRP Chi-restraints excluded: chain C residue 274 THR Chi-restraints excluded: chain C residue 277 LEU Chi-restraints excluded: chain C residue 382 VAL Chi-restraints excluded: chain C residue 430 THR Chi-restraints excluded: chain C residue 565 PHE Chi-restraints excluded: chain C residue 582 LEU Chi-restraints excluded: chain C residue 714 ILE Chi-restraints excluded: chain C residue 740 MET Chi-restraints excluded: chain C residue 991 VAL Chi-restraints excluded: chain D residue 55 THR Chi-restraints excluded: chain D residue 283 VAL Chi-restraints excluded: chain D residue 322 ASN Chi-restraints excluded: chain D residue 360 MET Chi-restraints excluded: chain D residue 366 MET Chi-restraints excluded: chain D residue 504 PHE Chi-restraints excluded: chain E residue 62 MET Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 427 random chunks: chunk 364 optimal weight: 10.0000 chunk 112 optimal weight: 4.9990 chunk 295 optimal weight: 0.9980 chunk 210 optimal weight: 3.9990 chunk 64 optimal weight: 0.9990 chunk 287 optimal weight: 0.8980 chunk 393 optimal weight: 3.9990 chunk 52 optimal weight: 9.9990 chunk 132 optimal weight: 20.0000 chunk 16 optimal weight: 3.9990 chunk 415 optimal weight: 9.9990 overall best weight: 2.1786 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 907 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 965 GLN C 603 ASN ** D 374 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 96 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 = 0.4540 r_free = 0.4540 target = 0.190262 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 38)----------------| | r_work = 0.3722 r_free = 0.3722 target = 0.121887 restraints weight = 70359.383| |-----------------------------------------------------------------------------| r_work (start): 0.3457 rms_B_bonded: 5.22 r_work: 0.2976 rms_B_bonded: 3.50 restraints_weight: 0.5000 r_work (final): 0.2976 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8227 moved from start: 0.2047 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.065 35621 Z= 0.209 Angle : 0.594 11.541 48547 Z= 0.297 Chirality : 0.046 0.378 5490 Planarity : 0.004 0.057 6183 Dihedral : 4.977 55.765 5606 Min Nonbonded Distance : 2.342 Molprobity Statistics. All-atom Clashscore : 7.49 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.91 % Favored : 97.09 % Rotamer: Outliers : 1.64 % Allowed : 12.62 % Favored : 85.74 % 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: 0.11 (0.13), residues: 4228 helix: 1.32 (0.14), residues: 1409 sheet: -0.13 (0.18), residues: 708 loop : -0.68 (0.13), residues: 2111 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.004 0.000 ARG A 498 TYR 0.021 0.001 TYR E 454 PHE 0.017 0.001 PHE E 315 TRP 0.029 0.001 TRP A 436 HIS 0.007 0.001 HIS A 207 Details of bonding type rmsd covalent geometry : bond 0.00499 (35530) covalent geometry : angle 0.56643 (48317) SS BOND : bond 0.00281 ( 43) SS BOND : angle 1.40856 ( 86) hydrogen bonds : bond 0.04961 ( 1503) hydrogen bonds : angle 5.32803 ( 4305) link_BETA1-4 : bond 0.00262 ( 14) link_BETA1-4 : angle 1.13514 ( 42) link_NAG-ASN : bond 0.00654 ( 34) link_NAG-ASN : angle 3.73510 ( 102) *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 8456 Ramachandran restraints generated. 4228 Oldfield, 0 Emsley, 4228 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 8456 Ramachandran restraints generated. 4228 Oldfield, 0 Emsley, 4228 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 237 residues out of total 3773 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 62 poor density : 175 time to evaluate : 1.220 Fit side-chains revert: symmetry clash REVERT: A 126 VAL cc_start: 0.7408 (OUTLIER) cc_final: 0.7102 (m) REVERT: A 136 CYS cc_start: 0.5641 (OUTLIER) cc_final: 0.5399 (p) REVERT: A 353 TRP cc_start: 0.4073 (p-90) cc_final: 0.3742 (p90) REVERT: A 432 CYS cc_start: 0.7418 (OUTLIER) cc_final: 0.6992 (m) REVERT: A 780 GLU cc_start: 0.8877 (OUTLIER) cc_final: 0.8214 (mp0) REVERT: A 1145 LEU cc_start: 0.8438 (mt) cc_final: 0.8026 (pp) REVERT: B 239 GLN cc_start: 0.7906 (tt0) cc_final: 0.7355 (tt0) REVERT: B 790 LYS cc_start: 0.8705 (OUTLIER) cc_final: 0.8468 (mtmt) REVERT: B 950 ASP cc_start: 0.8627 (m-30) cc_final: 0.8280 (m-30) REVERT: C 140 PHE cc_start: 0.7344 (p90) cc_final: 0.7051 (p90) REVERT: C 170 TYR cc_start: 0.7664 (t80) cc_final: 0.7330 (t80) REVERT: C 200 TYR cc_start: 0.7945 (m-80) cc_final: 0.7611 (t80) REVERT: C 269 TYR cc_start: 0.8314 (m-80) cc_final: 0.8043 (m-80) REVERT: C 403 ARG cc_start: 0.7222 (OUTLIER) cc_final: 0.6146 (mtm180) REVERT: C 714 ILE cc_start: 0.9394 (OUTLIER) cc_final: 0.9180 (mm) REVERT: C 740 MET cc_start: 0.8978 (OUTLIER) cc_final: 0.8512 (ttp) REVERT: C 934 ILE cc_start: 0.8531 (OUTLIER) cc_final: 0.8217 (mp) REVERT: D 190 MET cc_start: 0.0928 (OUTLIER) cc_final: 0.0504 (tmt) REVERT: D 255 TYR cc_start: 0.3256 (t80) cc_final: 0.2434 (m-10) REVERT: D 360 MET cc_start: 0.2382 (OUTLIER) cc_final: 0.1688 (mtp) REVERT: E 62 MET cc_start: -0.1825 (OUTLIER) cc_final: -0.2128 (tpp) REVERT: E 82 MET cc_start: 0.3312 (pmm) cc_final: 0.1041 (tmt) REVERT: E 270 MET cc_start: 0.1433 (ptm) cc_final: -0.0112 (tpt) REVERT: E 360 MET cc_start: 0.2793 (OUTLIER) cc_final: 0.1506 (mtm) REVERT: E 366 MET cc_start: 0.0992 (tpp) cc_final: -0.1012 (mmt) REVERT: E 480 MET cc_start: 0.0687 (mmt) cc_final: 0.0389 (ttt) REVERT: E 524 GLN cc_start: 0.0394 (mt0) cc_final: -0.0724 (tp-100) outliers start: 62 outliers final: 26 residues processed: 218 average time/residue: 0.5992 time to fit residues: 161.8860 Evaluate side-chains 206 residues out of total 3773 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 39 poor density : 167 time to evaluate : 1.327 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 126 VAL Chi-restraints excluded: chain A residue 136 CYS Chi-restraints excluded: chain A residue 244 LEU Chi-restraints excluded: chain A residue 432 CYS Chi-restraints excluded: chain A residue 553 THR Chi-restraints excluded: chain A residue 705 VAL Chi-restraints excluded: chain A residue 780 GLU Chi-restraints excluded: chain A residue 1118 ASP Chi-restraints excluded: chain B residue 551 VAL Chi-restraints excluded: chain B residue 738 CYS Chi-restraints excluded: chain B residue 745 ASP Chi-restraints excluded: chain B residue 790 LYS Chi-restraints excluded: chain B residue 859 THR Chi-restraints excluded: chain B residue 982 SER Chi-restraints excluded: chain B residue 994 ASP Chi-restraints excluded: chain C residue 258 TRP Chi-restraints excluded: chain C residue 274 THR Chi-restraints excluded: chain C residue 277 LEU Chi-restraints excluded: chain C residue 382 VAL Chi-restraints excluded: chain C residue 403 ARG Chi-restraints excluded: chain C residue 430 THR Chi-restraints excluded: chain C residue 582 LEU Chi-restraints excluded: chain C residue 714 ILE Chi-restraints excluded: chain C residue 740 MET Chi-restraints excluded: chain C residue 934 ILE Chi-restraints excluded: chain C residue 991 VAL Chi-restraints excluded: chain C residue 998 THR Chi-restraints excluded: chain C residue 1128 VAL Chi-restraints excluded: chain D residue 190 MET Chi-restraints excluded: chain D residue 249 MET Chi-restraints excluded: chain D residue 283 VAL Chi-restraints excluded: chain D residue 322 ASN Chi-restraints excluded: chain D residue 360 MET Chi-restraints excluded: chain D residue 504 PHE Chi-restraints excluded: chain D residue 581 VAL Chi-restraints excluded: chain E residue 19 SER Chi-restraints excluded: chain E residue 62 MET Chi-restraints excluded: chain E residue 360 MET Chi-restraints excluded: chain E residue 519 THR Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 427 random chunks: chunk 331 optimal weight: 50.0000 chunk 213 optimal weight: 4.9990 chunk 18 optimal weight: 6.9990 chunk 145 optimal weight: 8.9990 chunk 312 optimal weight: 40.0000 chunk 353 optimal weight: 30.0000 chunk 91 optimal weight: 0.9980 chunk 309 optimal weight: 20.0000 chunk 143 optimal weight: 20.0000 chunk 249 optimal weight: 8.9990 chunk 198 optimal weight: 1.9990 overall best weight: 4.7988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 207 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 965 GLN ** C 580 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 374 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 96 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 300 GLN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4510 r_free = 0.4510 target = 0.188028 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 40)----------------| | r_work = 0.3405 r_free = 0.3405 target = 0.110183 restraints weight = 70023.710| |-----------------------------------------------------------------------------| r_work (start): 0.3215 rms_B_bonded: 4.52 r_work: 0.2893 rms_B_bonded: 3.53 restraints_weight: 0.5000 r_work (final): 0.2893 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8309 moved from start: 0.2422 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.010 0.077 35621 Z= 0.425 Angle : 0.752 13.694 48547 Z= 0.376 Chirality : 0.052 0.389 5490 Planarity : 0.005 0.052 6183 Dihedral : 5.579 56.520 5606 Min Nonbonded Distance : 2.324 Molprobity Statistics. All-atom Clashscore : 9.00 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.02 % Favored : 95.98 % Rotamer: Outliers : 2.15 % Allowed : 13.41 % Favored : 84.44 % 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: -0.30 (0.12), residues: 4228 helix: 0.99 (0.14), residues: 1420 sheet: -0.38 (0.18), residues: 705 loop : -0.94 (0.13), residues: 2103 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.005 0.001 ARG B 905 TYR 0.031 0.002 TYR E 454 PHE 0.029 0.002 PHE C1121 TRP 0.025 0.002 TRP A 436 HIS 0.007 0.002 HIS C1048 Details of bonding type rmsd covalent geometry : bond 0.01033 (35530) covalent geometry : angle 0.72257 (48317) SS BOND : bond 0.00441 ( 43) SS BOND : angle 1.69212 ( 86) hydrogen bonds : bond 0.06163 ( 1503) hydrogen bonds : angle 5.63118 ( 4305) link_BETA1-4 : bond 0.00257 ( 14) link_BETA1-4 : angle 1.57519 ( 42) link_NAG-ASN : bond 0.00834 ( 34) link_NAG-ASN : angle 4.30379 ( 102) *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 8456 Ramachandran restraints generated. 4228 Oldfield, 0 Emsley, 4228 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 8456 Ramachandran restraints generated. 4228 Oldfield, 0 Emsley, 4228 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 249 residues out of total 3773 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 81 poor density : 168 time to evaluate : 1.619 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 353 TRP cc_start: 0.4118 (p-90) cc_final: 0.3814 (p90) REVERT: A 432 CYS cc_start: 0.7596 (OUTLIER) cc_final: 0.7199 (m) REVERT: B 239 GLN cc_start: 0.7656 (tt0) cc_final: 0.7173 (tt0) REVERT: B 740 MET cc_start: 0.8284 (OUTLIER) cc_final: 0.8058 (mtp) REVERT: B 790 LYS cc_start: 0.8663 (OUTLIER) cc_final: 0.8416 (mtmt) REVERT: C 140 PHE cc_start: 0.7065 (p90) cc_final: 0.6749 (p90) REVERT: C 200 TYR cc_start: 0.7910 (m-80) cc_final: 0.7546 (t80) REVERT: C 403 ARG cc_start: 0.6852 (OUTLIER) cc_final: 0.5899 (mtm180) REVERT: C 714 ILE cc_start: 0.9374 (OUTLIER) cc_final: 0.9148 (mm) REVERT: C 740 MET cc_start: 0.8957 (OUTLIER) cc_final: 0.8528 (ttp) REVERT: D 190 MET cc_start: 0.0964 (OUTLIER) cc_final: 0.0703 (tmt) REVERT: D 255 TYR cc_start: 0.3992 (t80) cc_final: 0.3382 (m-10) REVERT: D 360 MET cc_start: 0.2570 (OUTLIER) cc_final: 0.2007 (mtp) REVERT: E 62 MET cc_start: -0.1218 (OUTLIER) cc_final: -0.1476 (tpp) REVERT: E 82 MET cc_start: 0.3747 (pmm) cc_final: 0.2273 (tmt) REVERT: E 152 MET cc_start: -0.0454 (ttm) cc_final: -0.0696 (ttt) REVERT: E 270 MET cc_start: 0.0863 (ptm) cc_final: -0.0385 (tpt) REVERT: E 455 MET cc_start: 0.1958 (ptm) cc_final: 0.1217 (ptm) REVERT: E 480 MET cc_start: 0.0553 (mmt) cc_final: 0.0091 (ttt) REVERT: E 524 GLN cc_start: 0.0080 (mt0) cc_final: -0.0867 (tp-100) outliers start: 81 outliers final: 38 residues processed: 228 average time/residue: 0.6419 time to fit residues: 180.5458 Evaluate side-chains 209 residues out of total 3773 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 47 poor density : 162 time to evaluate : 1.514 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 51 THR Chi-restraints excluded: chain A residue 84 LEU Chi-restraints excluded: chain A residue 244 LEU Chi-restraints excluded: chain A residue 432 CYS Chi-restraints excluded: chain A residue 433 VAL Chi-restraints excluded: chain A residue 553 THR Chi-restraints excluded: chain A residue 705 VAL Chi-restraints excluded: chain A residue 780 GLU Chi-restraints excluded: chain A residue 1118 ASP Chi-restraints excluded: chain B residue 551 VAL Chi-restraints excluded: chain B residue 738 CYS Chi-restraints excluded: chain B residue 740 MET Chi-restraints excluded: chain B residue 745 ASP Chi-restraints excluded: chain B residue 748 GLU Chi-restraints excluded: chain B residue 790 LYS Chi-restraints excluded: chain B residue 791 THR Chi-restraints excluded: chain B residue 859 THR Chi-restraints excluded: chain B residue 937 SER Chi-restraints excluded: chain B residue 963 VAL Chi-restraints excluded: chain B residue 982 SER Chi-restraints excluded: chain B residue 994 ASP Chi-restraints excluded: chain C residue 227 VAL Chi-restraints excluded: chain C residue 258 TRP Chi-restraints excluded: chain C residue 274 THR Chi-restraints excluded: chain C residue 368 LEU Chi-restraints excluded: chain C residue 382 VAL Chi-restraints excluded: chain C residue 403 ARG Chi-restraints excluded: chain C residue 430 THR Chi-restraints excluded: chain C residue 523 THR Chi-restraints excluded: chain C residue 582 LEU Chi-restraints excluded: chain C residue 714 ILE Chi-restraints excluded: chain C residue 740 MET Chi-restraints excluded: chain C residue 902 MET Chi-restraints excluded: chain C residue 963 VAL Chi-restraints excluded: chain C residue 991 VAL Chi-restraints excluded: chain C residue 998 THR Chi-restraints excluded: chain C residue 1128 VAL Chi-restraints excluded: chain D residue 190 MET Chi-restraints excluded: chain D residue 283 VAL Chi-restraints excluded: chain D residue 322 ASN Chi-restraints excluded: chain D residue 360 MET Chi-restraints excluded: chain D residue 504 PHE Chi-restraints excluded: chain D residue 581 VAL Chi-restraints excluded: chain E residue 19 SER Chi-restraints excluded: chain E residue 62 MET Chi-restraints excluded: chain E residue 504 PHE Chi-restraints excluded: chain E residue 519 THR Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 427 random chunks: chunk 270 optimal weight: 0.7980 chunk 140 optimal weight: 8.9990 chunk 119 optimal weight: 0.9990 chunk 6 optimal weight: 0.9980 chunk 315 optimal weight: 0.8980 chunk 370 optimal weight: 50.0000 chunk 372 optimal weight: 5.9990 chunk 181 optimal weight: 0.6980 chunk 280 optimal weight: 0.9980 chunk 223 optimal weight: 0.8980 chunk 198 optimal weight: 1.9990 overall best weight: 0.8580 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 448 ASN A 450 ASN A 965 GLN B 965 GLN ** D 374 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 96 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 378 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4545 r_free = 0.4545 target = 0.190387 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 37)----------------| | r_work = 0.3500 r_free = 0.3500 target = 0.113431 restraints weight = 70133.774| |-----------------------------------------------------------------------------| r_work (start): 0.3293 rms_B_bonded: 4.10 r_work: 0.2972 rms_B_bonded: 3.48 restraints_weight: 0.5000 r_work (final): 0.2972 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8194 moved from start: 0.2366 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.056 35621 Z= 0.125 Angle : 0.581 11.464 48547 Z= 0.289 Chirality : 0.044 0.365 5490 Planarity : 0.004 0.046 6183 Dihedral : 5.014 56.413 5606 Min Nonbonded Distance : 2.319 Molprobity Statistics. All-atom Clashscore : 7.43 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.53 % Favored : 97.47 % Rotamer: Outliers : 1.22 % Allowed : 14.71 % Favored : 84.07 % 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: 0.05 (0.13), residues: 4228 helix: 1.34 (0.14), residues: 1404 sheet: -0.22 (0.18), residues: 708 loop : -0.74 (0.13), residues: 2116 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.004 0.000 ARG A 498 TYR 0.037 0.001 TYR E 454 PHE 0.020 0.001 PHE E 452 TRP 0.035 0.001 TRP A 436 HIS 0.008 0.001 HIS A 207 Details of bonding type rmsd covalent geometry : bond 0.00281 (35530) covalent geometry : angle 0.55491 (48317) SS BOND : bond 0.00334 ( 43) SS BOND : angle 1.31990 ( 86) hydrogen bonds : bond 0.04588 ( 1503) hydrogen bonds : angle 5.25901 ( 4305) link_BETA1-4 : bond 0.00410 ( 14) link_BETA1-4 : angle 0.99160 ( 42) link_NAG-ASN : bond 0.00631 ( 34) link_NAG-ASN : angle 3.61527 ( 102) *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 8456 Ramachandran restraints generated. 4228 Oldfield, 0 Emsley, 4228 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 8456 Ramachandran restraints generated. 4228 Oldfield, 0 Emsley, 4228 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 229 residues out of total 3773 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 46 poor density : 183 time to evaluate : 1.396 Fit side-chains revert: symmetry clash REVERT: A 353 TRP cc_start: 0.4107 (p-90) cc_final: 0.3857 (p90) REVERT: A 432 CYS cc_start: 0.7640 (OUTLIER) cc_final: 0.7277 (m) REVERT: A 661 GLU cc_start: 0.8394 (mp0) cc_final: 0.8145 (mm-30) REVERT: A 780 GLU cc_start: 0.8767 (OUTLIER) cc_final: 0.8059 (mp0) REVERT: A 1038 LYS cc_start: 0.9361 (mmmm) cc_final: 0.9131 (tppt) REVERT: B 79 PHE cc_start: 0.6590 (t80) cc_final: 0.6275 (t80) REVERT: B 239 GLN cc_start: 0.7751 (tt0) cc_final: 0.7038 (tp40) REVERT: B 790 LYS cc_start: 0.8666 (OUTLIER) cc_final: 0.8410 (mtmt) REVERT: B 950 ASP cc_start: 0.8559 (m-30) cc_final: 0.8210 (m-30) REVERT: C 140 PHE cc_start: 0.7201 (p90) cc_final: 0.6964 (p90) REVERT: C 200 TYR cc_start: 0.7939 (m-80) cc_final: 0.7705 (t80) REVERT: C 239 GLN cc_start: 0.7986 (pt0) cc_final: 0.7726 (tt0) REVERT: C 269 TYR cc_start: 0.8209 (m-80) cc_final: 0.7927 (m-80) REVERT: C 740 MET cc_start: 0.8854 (OUTLIER) cc_final: 0.8368 (ttp) REVERT: D 255 TYR cc_start: 0.3816 (t80) cc_final: 0.3133 (m-10) REVERT: D 360 MET cc_start: 0.2554 (OUTLIER) cc_final: 0.1882 (mtp) REVERT: E 62 MET cc_start: -0.1581 (OUTLIER) cc_final: -0.2154 (ptt) REVERT: E 82 MET cc_start: 0.3747 (pmm) cc_final: 0.2070 (tmt) REVERT: E 270 MET cc_start: 0.0846 (ptm) cc_final: -0.0437 (tpt) REVERT: E 366 MET cc_start: 0.1057 (tpp) cc_final: -0.0645 (mmm) REVERT: E 455 MET cc_start: 0.2071 (ptm) cc_final: 0.0785 (ttp) REVERT: E 480 MET cc_start: 0.0867 (mmt) cc_final: 0.0198 (tmm) REVERT: E 524 GLN cc_start: 0.0265 (mt0) cc_final: -0.0748 (tp-100) outliers start: 46 outliers final: 23 residues processed: 214 average time/residue: 0.6330 time to fit residues: 166.2075 Evaluate side-chains 196 residues out of total 3773 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 29 poor density : 167 time to evaluate : 1.109 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 51 THR Chi-restraints excluded: chain A residue 244 LEU Chi-restraints excluded: chain A residue 432 CYS Chi-restraints excluded: chain A residue 553 THR Chi-restraints excluded: chain A residue 705 VAL Chi-restraints excluded: chain A residue 780 GLU Chi-restraints excluded: chain A residue 1118 ASP Chi-restraints excluded: chain B residue 738 CYS Chi-restraints excluded: chain B residue 745 ASP Chi-restraints excluded: chain B residue 790 LYS Chi-restraints excluded: chain B residue 791 THR Chi-restraints excluded: chain B residue 982 SER Chi-restraints excluded: chain B residue 994 ASP Chi-restraints excluded: chain C residue 227 VAL Chi-restraints excluded: chain C residue 258 TRP Chi-restraints excluded: chain C residue 382 VAL Chi-restraints excluded: chain C residue 401 VAL Chi-restraints excluded: chain C residue 430 THR Chi-restraints excluded: chain C residue 582 LEU Chi-restraints excluded: chain C residue 740 MET Chi-restraints excluded: chain C residue 991 VAL Chi-restraints excluded: chain D residue 283 VAL Chi-restraints excluded: chain D residue 322 ASN Chi-restraints excluded: chain D residue 360 MET Chi-restraints excluded: chain D residue 504 PHE Chi-restraints excluded: chain D residue 581 VAL Chi-restraints excluded: chain D residue 591 LEU Chi-restraints excluded: chain E residue 62 MET Chi-restraints excluded: chain E residue 519 THR Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 427 random chunks: chunk 342 optimal weight: 30.0000 chunk 197 optimal weight: 0.0170 chunk 271 optimal weight: 4.9990 chunk 306 optimal weight: 1.9990 chunk 7 optimal weight: 3.9990 chunk 420 optimal weight: 5.9990 chunk 86 optimal weight: 0.8980 chunk 236 optimal weight: 8.9990 chunk 311 optimal weight: 9.9990 chunk 219 optimal weight: 6.9990 chunk 275 optimal weight: 0.9990 overall best weight: 1.5824 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 448 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 907 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 965 GLN ** C 762 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 374 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 442 GLN ** E 96 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 378 HIS ** 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 = 0.4542 r_free = 0.4542 target = 0.189971 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 41)----------------| | r_work = 0.3732 r_free = 0.3732 target = 0.122389 restraints weight = 69822.890| |-----------------------------------------------------------------------------| r_work (start): 0.3467 rms_B_bonded: 6.10 r_work: 0.2964 rms_B_bonded: 3.67 restraints_weight: 0.5000 r_work (final): 0.2964 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8231 moved from start: 0.2438 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.053 35621 Z= 0.169 Angle : 0.598 14.515 48547 Z= 0.298 Chirality : 0.045 0.365 5490 Planarity : 0.004 0.045 6183 Dihedral : 4.886 55.865 5606 Min Nonbonded Distance : 2.369 Molprobity Statistics. All-atom Clashscore : 7.43 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.15 % Favored : 96.85 % Rotamer: Outliers : 1.22 % Allowed : 14.77 % Favored : 84.01 % 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: 0.12 (0.13), residues: 4228 helix: 1.40 (0.14), residues: 1397 sheet: -0.16 (0.18), residues: 706 loop : -0.71 (0.13), residues: 2125 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.003 0.000 ARG D 460 TYR 0.043 0.001 TYR E 454 PHE 0.024 0.001 PHE B 106 TRP 0.034 0.001 TRP A 436 HIS 0.007 0.001 HIS A 207 Details of bonding type rmsd covalent geometry : bond 0.00399 (35530) covalent geometry : angle 0.56692 (48317) SS BOND : bond 0.00235 ( 43) SS BOND : angle 2.20808 ( 86) hydrogen bonds : bond 0.04672 ( 1503) hydrogen bonds : angle 5.21088 ( 4305) link_BETA1-4 : bond 0.00283 ( 14) link_BETA1-4 : angle 1.08224 ( 42) link_NAG-ASN : bond 0.00640 ( 34) link_NAG-ASN : angle 3.63280 ( 102) *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 8456 Ramachandran restraints generated. 4228 Oldfield, 0 Emsley, 4228 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 8456 Ramachandran restraints generated. 4228 Oldfield, 0 Emsley, 4228 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 221 residues out of total 3773 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 46 poor density : 175 time to evaluate : 1.366 Fit side-chains revert: symmetry clash REVERT: A 353 TRP cc_start: 0.4195 (p-90) cc_final: 0.3955 (p90) REVERT: A 432 CYS cc_start: 0.7427 (OUTLIER) cc_final: 0.7055 (m) REVERT: A 780 GLU cc_start: 0.8896 (OUTLIER) cc_final: 0.8298 (mp0) REVERT: B 79 PHE cc_start: 0.6552 (t80) cc_final: 0.6288 (t80) REVERT: B 239 GLN cc_start: 0.7922 (tt0) cc_final: 0.7391 (tt0) REVERT: B 740 MET cc_start: 0.8388 (OUTLIER) cc_final: 0.8107 (mtp) REVERT: B 790 LYS cc_start: 0.8732 (OUTLIER) cc_final: 0.8490 (mtmt) REVERT: B 950 ASP cc_start: 0.8617 (m-30) cc_final: 0.8259 (m-30) REVERT: C 140 PHE cc_start: 0.7239 (p90) cc_final: 0.6989 (p90) REVERT: C 170 TYR cc_start: 0.7690 (t80) cc_final: 0.7338 (t80) REVERT: C 200 TYR cc_start: 0.7995 (m-80) cc_final: 0.7749 (t80) REVERT: C 269 TYR cc_start: 0.8317 (m-80) cc_final: 0.8102 (m-80) REVERT: C 403 ARG cc_start: 0.7205 (OUTLIER) cc_final: 0.6115 (mtm180) REVERT: C 740 MET cc_start: 0.8951 (OUTLIER) cc_final: 0.8512 (ttp) REVERT: C 934 ILE cc_start: 0.8512 (mm) cc_final: 0.8175 (mp) REVERT: D 190 MET cc_start: 0.0576 (OUTLIER) cc_final: 0.0194 (tmt) REVERT: D 255 TYR cc_start: 0.3358 (t80) cc_final: 0.2461 (m-10) REVERT: D 360 MET cc_start: 0.2358 (OUTLIER) cc_final: 0.1599 (mtp) REVERT: E 82 MET cc_start: 0.3490 (pmm) cc_final: 0.1285 (tmt) REVERT: E 270 MET cc_start: 0.1270 (ptm) cc_final: -0.0114 (tpt) REVERT: E 366 MET cc_start: 0.1211 (tpp) cc_final: -0.0873 (mmt) REVERT: E 455 MET cc_start: 0.2264 (ptm) cc_final: 0.0869 (ttp) REVERT: E 480 MET cc_start: 0.1194 (mmt) cc_final: 0.0322 (ttt) REVERT: E 524 GLN cc_start: 0.0525 (mt0) cc_final: -0.0600 (tp-100) outliers start: 46 outliers final: 27 residues processed: 210 average time/residue: 0.6228 time to fit residues: 160.9622 Evaluate side-chains 206 residues out of total 3773 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 35 poor density : 171 time to evaluate : 1.314 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 51 THR Chi-restraints excluded: chain A residue 244 LEU Chi-restraints excluded: chain A residue 432 CYS Chi-restraints excluded: chain A residue 553 THR Chi-restraints excluded: chain A residue 705 VAL Chi-restraints excluded: chain A residue 780 GLU Chi-restraints excluded: chain A residue 934 ILE Chi-restraints excluded: chain A residue 963 VAL Chi-restraints excluded: chain A residue 1118 ASP Chi-restraints excluded: chain B residue 101 ILE Chi-restraints excluded: chain B residue 738 CYS Chi-restraints excluded: chain B residue 740 MET Chi-restraints excluded: chain B residue 790 LYS Chi-restraints excluded: chain B residue 791 THR Chi-restraints excluded: chain B residue 963 VAL Chi-restraints excluded: chain B residue 982 SER Chi-restraints excluded: chain B residue 994 ASP Chi-restraints excluded: chain C residue 258 TRP Chi-restraints excluded: chain C residue 274 THR Chi-restraints excluded: chain C residue 382 VAL Chi-restraints excluded: chain C residue 401 VAL Chi-restraints excluded: chain C residue 403 ARG Chi-restraints excluded: chain C residue 430 THR Chi-restraints excluded: chain C residue 582 LEU Chi-restraints excluded: chain C residue 740 MET Chi-restraints excluded: chain C residue 963 VAL Chi-restraints excluded: chain C residue 991 VAL Chi-restraints excluded: chain C residue 1128 VAL Chi-restraints excluded: chain D residue 190 MET Chi-restraints excluded: chain D residue 283 VAL Chi-restraints excluded: chain D residue 322 ASN Chi-restraints excluded: chain D residue 360 MET Chi-restraints excluded: chain D residue 504 PHE Chi-restraints excluded: chain D residue 581 VAL Chi-restraints excluded: chain E residue 519 THR Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 427 random chunks: chunk 103 optimal weight: 10.0000 chunk 310 optimal weight: 20.0000 chunk 251 optimal weight: 10.0000 chunk 63 optimal weight: 0.9990 chunk 341 optimal weight: 8.9990 chunk 317 optimal weight: 0.7980 chunk 91 optimal weight: 0.9980 chunk 362 optimal weight: 6.9990 chunk 128 optimal weight: 4.9990 chunk 319 optimal weight: 8.9990 chunk 305 optimal weight: 0.2980 overall best weight: 1.6184 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 448 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 907 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 965 GLN ** C 762 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 374 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 96 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 378 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4542 r_free = 0.4542 target = 0.190422 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 43)----------------| | r_work = 0.3719 r_free = 0.3719 target = 0.122443 restraints weight = 69770.958| |-----------------------------------------------------------------------------| r_work (start): 0.3459 rms_B_bonded: 6.24 r_work: 0.2966 rms_B_bonded: 3.64 restraints_weight: 0.5000 r_work (final): 0.2966 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8225 moved from start: 0.2494 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.050 35621 Z= 0.169 Angle : 0.596 12.733 48547 Z= 0.297 Chirality : 0.045 0.362 5490 Planarity : 0.004 0.045 6183 Dihedral : 4.838 55.817 5606 Min Nonbonded Distance : 2.339 Molprobity Statistics. All-atom Clashscore : 7.54 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.79 % Favored : 97.21 % Rotamer: Outliers : 0.98 % Allowed : 15.24 % Favored : 83.78 % 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: 0.14 (0.13), residues: 4228 helix: 1.41 (0.14), residues: 1391 sheet: -0.13 (0.18), residues: 709 loop : -0.69 (0.13), residues: 2128 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.009 0.000 ARG D 192 TYR 0.050 0.001 TYR E 454 PHE 0.024 0.001 PHE D 315 TRP 0.081 0.001 TRP E 461 HIS 0.007 0.001 HIS A 207 Details of bonding type rmsd covalent geometry : bond 0.00399 (35530) covalent geometry : angle 0.56787 (48317) SS BOND : bond 0.00243 ( 43) SS BOND : angle 1.99502 ( 86) hydrogen bonds : bond 0.04626 ( 1503) hydrogen bonds : angle 5.17541 ( 4305) link_BETA1-4 : bond 0.00314 ( 14) link_BETA1-4 : angle 1.04509 ( 42) link_NAG-ASN : bond 0.00617 ( 34) link_NAG-ASN : angle 3.57024 ( 102) ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 8456 Ramachandran restraints generated. 4228 Oldfield, 0 Emsley, 4228 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 8456 Ramachandran restraints generated. 4228 Oldfield, 0 Emsley, 4228 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 214 residues out of total 3773 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 37 poor density : 177 time to evaluate : 1.231 Fit side-chains revert: symmetry clash REVERT: A 52 GLN cc_start: 0.8777 (tm-30) cc_final: 0.8425 (tm-30) REVERT: A 353 TRP cc_start: 0.4205 (p-90) cc_final: 0.3979 (p90) REVERT: A 432 CYS cc_start: 0.7366 (OUTLIER) cc_final: 0.6992 (m) REVERT: A 661 GLU cc_start: 0.8483 (mp0) cc_final: 0.8247 (mm-30) REVERT: A 780 GLU cc_start: 0.8888 (OUTLIER) cc_final: 0.8219 (mp0) REVERT: A 1145 LEU cc_start: 0.8438 (mt) cc_final: 0.8045 (pp) REVERT: B 79 PHE cc_start: 0.6512 (t80) cc_final: 0.6248 (t80) REVERT: B 239 GLN cc_start: 0.7923 (tt0) cc_final: 0.7414 (tt0) REVERT: B 790 LYS cc_start: 0.8725 (OUTLIER) cc_final: 0.8483 (mtmt) REVERT: B 950 ASP cc_start: 0.8625 (m-30) cc_final: 0.8267 (m-30) REVERT: C 170 TYR cc_start: 0.7678 (t80) cc_final: 0.7316 (t80) REVERT: C 200 TYR cc_start: 0.7991 (m-80) cc_final: 0.7737 (t80) REVERT: C 269 TYR cc_start: 0.8329 (m-80) cc_final: 0.8110 (m-80) REVERT: C 403 ARG cc_start: 0.7259 (OUTLIER) cc_final: 0.6164 (mtm180) REVERT: C 584 ILE cc_start: 0.8970 (OUTLIER) cc_final: 0.8446 (pp) REVERT: C 740 MET cc_start: 0.8965 (OUTLIER) cc_final: 0.8513 (ttp) REVERT: C 934 ILE cc_start: 0.8479 (mm) cc_final: 0.8148 (mp) REVERT: D 255 TYR cc_start: 0.3330 (t80) cc_final: 0.2398 (m-10) REVERT: D 360 MET cc_start: 0.2255 (OUTLIER) cc_final: 0.1437 (mtp) REVERT: E 82 MET cc_start: 0.3517 (pmm) cc_final: 0.1196 (tmt) REVERT: E 270 MET cc_start: 0.1162 (ptm) cc_final: -0.0214 (tpt) REVERT: E 366 MET cc_start: 0.1206 (tpp) cc_final: -0.0896 (mmm) REVERT: E 455 MET cc_start: 0.2061 (ptm) cc_final: 0.1196 (ttp) REVERT: E 480 MET cc_start: 0.1137 (mmt) cc_final: 0.0368 (ttt) REVERT: E 524 GLN cc_start: 0.0433 (mt0) cc_final: -0.0702 (tp-100) outliers start: 37 outliers final: 29 residues processed: 206 average time/residue: 0.6444 time to fit residues: 162.9060 Evaluate side-chains 205 residues out of total 3773 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 36 poor density : 169 time to evaluate : 1.281 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 244 LEU Chi-restraints excluded: chain A residue 432 CYS Chi-restraints excluded: chain A residue 553 THR Chi-restraints excluded: chain A residue 705 VAL Chi-restraints excluded: chain A residue 780 GLU Chi-restraints excluded: chain A residue 934 ILE Chi-restraints excluded: chain A residue 1118 ASP Chi-restraints excluded: chain B residue 101 ILE Chi-restraints excluded: chain B residue 738 CYS Chi-restraints excluded: chain B residue 790 LYS Chi-restraints excluded: chain B residue 791 THR Chi-restraints excluded: chain B residue 963 VAL Chi-restraints excluded: chain B residue 982 SER Chi-restraints excluded: chain B residue 994 ASP Chi-restraints excluded: chain C residue 258 TRP Chi-restraints excluded: chain C residue 274 THR Chi-restraints excluded: chain C residue 382 VAL Chi-restraints excluded: chain C residue 401 VAL Chi-restraints excluded: chain C residue 403 ARG Chi-restraints excluded: chain C residue 430 THR Chi-restraints excluded: chain C residue 582 LEU Chi-restraints excluded: chain C residue 584 ILE Chi-restraints excluded: chain C residue 740 MET Chi-restraints excluded: chain C residue 963 VAL Chi-restraints excluded: chain C residue 991 VAL Chi-restraints excluded: chain C residue 998 THR Chi-restraints excluded: chain C residue 1128 VAL Chi-restraints excluded: chain D residue 283 VAL Chi-restraints excluded: chain D residue 322 ASN Chi-restraints excluded: chain D residue 360 MET Chi-restraints excluded: chain D residue 504 PHE Chi-restraints excluded: chain D residue 581 VAL Chi-restraints excluded: chain D residue 591 LEU Chi-restraints excluded: chain E residue 408 MET Chi-restraints excluded: chain E residue 513 ILE Chi-restraints excluded: chain E residue 519 THR Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 427 random chunks: chunk 152 optimal weight: 0.9980 chunk 82 optimal weight: 3.9990 chunk 354 optimal weight: 7.9990 chunk 325 optimal weight: 20.0000 chunk 375 optimal weight: 5.9990 chunk 315 optimal weight: 4.9990 chunk 219 optimal weight: 4.9990 chunk 327 optimal weight: 5.9990 chunk 70 optimal weight: 2.9990 chunk 251 optimal weight: 5.9990 chunk 90 optimal weight: 2.9990 overall best weight: 3.1988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 207 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 448 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 907 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 965 GLN B 245 HIS ** B 978 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 239 GLN ** C 762 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 374 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 505 HIS ** E 96 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 378 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4523 r_free = 0.4523 target = 0.188867 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 40)----------------| | r_work = 0.3429 r_free = 0.3429 target = 0.112099 restraints weight = 69587.090| |-----------------------------------------------------------------------------| r_work (start): 0.3261 rms_B_bonded: 4.14 r_work: 0.2942 rms_B_bonded: 3.27 restraints_weight: 0.5000 r_work: 0.2802 rms_B_bonded: 4.88 restraints_weight: 0.2500 r_work (final): 0.2802 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8339 moved from start: 0.2610 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.054 35621 Z= 0.288 Angle : 0.655 12.103 48547 Z= 0.328 Chirality : 0.048 0.367 5490 Planarity : 0.004 0.044 6183 Dihedral : 5.020 55.706 5606 Min Nonbonded Distance : 2.464 Molprobity Statistics. All-atom Clashscore : 8.06 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.52 % Favored : 96.48 % Rotamer: Outliers : 1.27 % Allowed : 15.22 % Favored : 83.51 % 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: -0.04 (0.13), residues: 4228 helix: 1.27 (0.14), residues: 1403 sheet: -0.23 (0.18), residues: 708 loop : -0.83 (0.13), residues: 2117 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.015 0.001 ARG E 514 TYR 0.042 0.002 TYR E 454 PHE 0.027 0.002 PHE D 315 TRP 0.075 0.002 TRP E 461 HIS 0.007 0.001 HIS D 505 Details of bonding type rmsd covalent geometry : bond 0.00692 (35530) covalent geometry : angle 0.62708 (48317) SS BOND : bond 0.00331 ( 43) SS BOND : angle 1.92142 ( 86) hydrogen bonds : bond 0.05222 ( 1503) hydrogen bonds : angle 5.30152 ( 4305) link_BETA1-4 : bond 0.00234 ( 14) link_BETA1-4 : angle 1.21091 ( 42) link_NAG-ASN : bond 0.00690 ( 34) link_NAG-ASN : angle 3.78133 ( 102) Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 16275.53 seconds wall clock time: 277 minutes 2.30 seconds (16622.30 seconds total)