Starting phenix.real_space_refine on Fri Mar 6 04:59:40 2026 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/7whi_32500/03_2026/7whi_32500.cif Found real_map, /net/cci-nas-00/data/ceres_data/7whi_32500/03_2026/7whi_32500.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=2.93 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { model { file = "/net/cci-nas-00/data/ceres_data/7whi_32500/03_2026/7whi_32500.cif" } default_model = "/net/cci-nas-00/data/ceres_data/7whi_32500/03_2026/7whi_32500.cif" real_map_files = "/net/cci-nas-00/data/ceres_data/7whi_32500/03_2026/7whi_32500.map" default_real_map = "/net/cci-nas-00/data/ceres_data/7whi_32500/03_2026/7whi_32500.map" } resolution = 2.93 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= 0.021 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 4 Type Number sf(0) Gaussians S 138 5.16 5 C 18093 2.51 5 N 4666 2.21 5 O 5453 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 28 residue(s): 0.02s Monomer Library directory: "/net/cci-filer3/home/dcliebschner/04_cryoem/Phenix-dev-5986/lib/python3.9/site-packages/chem_data/mon_lib" Total number of atoms: 28350 Number of models: 1 Model: "" Number of chains: 10 Chain: "A" Number of atoms: 8122 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1042, 8122 Classifications: {'peptide': 1042} Incomplete info: {'truncation_to_alanine': 16} Link IDs: {'PTRANS': 58, 'TRANS': 983} Chain breaks: 7 Unresolved non-hydrogen bonds: 63 Unresolved non-hydrogen angles: 76 Unresolved non-hydrogen dihedrals: 50 Unresolved non-hydrogen chiralities: 3 Planarities with less than four sites: {'ARG:plan': 2, 'GLU:plan': 6, 'GLN:plan1': 1, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 41 Chain: "B" Number of atoms: 7984 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1025, 7984 Classifications: {'peptide': 1025} Incomplete info: {'truncation_to_alanine': 16} Link IDs: {'PTRANS': 56, 'TRANS': 968} Chain breaks: 7 Unresolved non-hydrogen bonds: 63 Unresolved non-hydrogen angles: 76 Unresolved non-hydrogen dihedrals: 50 Unresolved non-hydrogen chiralities: 3 Planarities with less than four sites: {'ARG:plan': 2, 'GLU:plan': 6, 'GLN:plan1': 1, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 41 Chain: "C" Number of atoms: 8133 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1043, 8133 Classifications: {'peptide': 1043} Incomplete info: {'truncation_to_alanine': 16} Link IDs: {'PTRANS': 58, 'TRANS': 984} Chain breaks: 7 Unresolved non-hydrogen bonds: 63 Unresolved non-hydrogen angles: 76 Unresolved non-hydrogen dihedrals: 50 Unresolved non-hydrogen chiralities: 3 Planarities with less than four sites: {'ARG:plan': 2, 'GLU:plan': 6, 'GLN:plan1': 1, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 41 Chain: "D" Number of atoms: 899 Number of conformers: 1 Conformer: "" Number of residues, atoms: 117, 899 Classifications: {'peptide': 117} Link IDs: {'PTRANS': 5, 'TRANS': 111} Chain: "E" Number of atoms: 893 Number of conformers: 1 Conformer: "" Number of residues, atoms: 116, 893 Classifications: {'peptide': 116} Link IDs: {'PTRANS': 5, 'TRANS': 110} Chain: "F" Number of atoms: 893 Number of conformers: 1 Conformer: "" Number of residues, atoms: 116, 893 Classifications: {'peptide': 116} Link IDs: {'PTRANS': 5, 'TRANS': 110} Chain: "G" Number of atoms: 922 Number of conformers: 1 Conformer: "" Number of residues, atoms: 119, 922 Classifications: {'peptide': 119} Link IDs: {'PTRANS': 3, 'TRANS': 115} Chain: "A" Number of atoms: 182 Number of conformers: 1 Conformer: "" Number of residues, atoms: 13, 182 Unusual residues: {'NAG': 13} Classifications: {'undetermined': 13} Link IDs: {None: 12} Unresolved non-hydrogen bonds: 13 Unresolved non-hydrogen angles: 26 Unresolved non-hydrogen dihedrals: 39 Unresolved non-hydrogen chiralities: 13 Chain: "B" Number of atoms: 168 Number of conformers: 1 Conformer: "" Number of residues, atoms: 12, 168 Unusual residues: {'NAG': 12} Classifications: {'undetermined': 12} Link IDs: {None: 11} Unresolved non-hydrogen bonds: 12 Unresolved non-hydrogen angles: 24 Unresolved non-hydrogen dihedrals: 36 Unresolved non-hydrogen chiralities: 12 Chain: "C" Number of atoms: 154 Number of conformers: 1 Conformer: "" Number of residues, atoms: 11, 154 Unusual residues: {'NAG': 11} Classifications: {'undetermined': 11} Link IDs: {None: 10} Unresolved non-hydrogen bonds: 11 Unresolved non-hydrogen angles: 22 Unresolved non-hydrogen dihedrals: 33 Unresolved non-hydrogen chiralities: 11 Time building chain proxies: 5.99, per 1000 atoms: 0.21 Number of scatterers: 28350 At special positions: 0 Unit cell: (147.896, 153.216, 197.904, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 4 Type Number sf(0) S 138 16.00 O 5453 8.00 N 4666 7.00 C 18093 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=45, 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=2.06 Simple disulfide: pdb=" SG CYS A 291 " - pdb=" SG CYS A 301 " distance=2.03 Simple disulfide: pdb=" SG CYS A 336 " - pdb=" SG CYS A 361 " distance=2.03 Simple disulfide: pdb=" SG CYS A 379 " - pdb=" SG CYS A 432 " distance=2.03 Simple disulfide: pdb=" SG CYS A 391 " - pdb=" SG CYS A 525 " distance=2.03 Simple disulfide: pdb=" SG CYS A 480 " - pdb=" SG CYS A 488 " distance=2.03 Simple disulfide: pdb=" SG CYS A 538 " - pdb=" SG CYS A 590 " distance=2.03 Simple disulfide: pdb=" SG CYS A 617 " - pdb=" SG CYS A 649 " distance=2.03 Simple disulfide: pdb=" SG CYS A 662 " - pdb=" SG CYS A 671 " distance=2.03 Simple disulfide: pdb=" SG CYS A 738 " - pdb=" SG CYS A 760 " distance=2.03 Simple disulfide: pdb=" SG CYS A 743 " - pdb=" SG CYS A 749 " distance=2.03 Simple disulfide: pdb=" SG CYS A1032 " - pdb=" SG CYS A1043 " distance=2.03 Simple disulfide: pdb=" SG CYS A1082 " - pdb=" SG CYS A1126 " distance=2.03 Simple disulfide: pdb=" SG CYS B 131 " - pdb=" SG CYS B 166 " distance=2.03 Simple disulfide: pdb=" SG CYS B 291 " - pdb=" SG CYS B 301 " distance=2.03 Simple disulfide: pdb=" SG CYS B 336 " - pdb=" SG CYS B 361 " distance=2.03 Simple disulfide: pdb=" SG CYS B 379 " - pdb=" SG CYS B 432 " distance=2.03 Simple disulfide: pdb=" SG CYS B 391 " - pdb=" SG CYS B 525 " distance=2.03 Simple disulfide: pdb=" SG CYS B 480 " - pdb=" SG CYS B 488 " distance=2.03 Simple disulfide: pdb=" SG CYS B 538 " - pdb=" SG CYS B 590 " distance=2.03 Simple disulfide: pdb=" SG CYS B 617 " - pdb=" SG CYS B 649 " distance=2.03 Simple disulfide: pdb=" SG CYS B 662 " - pdb=" SG CYS B 671 " distance=2.03 Simple disulfide: pdb=" SG CYS B 738 " - pdb=" SG CYS B 760 " distance=2.03 Simple disulfide: pdb=" SG CYS B 743 " - pdb=" SG CYS B 749 " distance=2.03 Simple disulfide: pdb=" SG CYS B1032 " - pdb=" SG CYS B1043 " distance=2.03 Simple disulfide: pdb=" SG CYS B1082 " - pdb=" SG CYS B1126 " distance=2.03 Simple disulfide: pdb=" SG CYS C 15 " - pdb=" SG CYS C 136 " distance=2.03 Simple disulfide: pdb=" SG CYS C 131 " - pdb=" SG CYS C 166 " distance=2.03 Simple disulfide: pdb=" SG CYS C 291 " - pdb=" SG CYS C 301 " distance=2.03 Simple disulfide: pdb=" SG CYS C 336 " - pdb=" SG CYS C 361 " distance=2.03 Simple disulfide: pdb=" SG CYS C 379 " - pdb=" SG CYS C 432 " distance=2.03 Simple disulfide: pdb=" SG CYS C 391 " - pdb=" SG CYS C 525 " distance=2.03 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 22 " - pdb=" SG CYS D 95 " distance=2.03 Simple disulfide: pdb=" SG CYS E 22 " - pdb=" SG CYS E 95 " distance=2.03 Simple disulfide: pdb=" SG CYS F 22 " - pdb=" SG CYS F 95 " distance=2.03 Simple disulfide: pdb=" SG CYS G 22 " - pdb=" SG CYS G 96 " 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 NAG-ASN " NAG A1301 " - " ASN A 234 " " NAG A1302 " - " ASN A 331 " " NAG A1303 " - " ASN A 717 " " NAG A1304 " - " ASN A 801 " " NAG A1305 " - " ASN A1074 " " NAG A1306 " - " ASN A1098 " " NAG A1307 " - " ASN A1134 " " NAG A1308 " - " ASN A 616 " " NAG A1309 " - " ASN A 122 " " NAG A1310 " - " ASN A 61 " " NAG A1311 " - " ASN A 282 " " NAG A1312 " - " ASN A 343 " " NAG A1313 " - " ASN A 709 " " NAG B1301 " - " ASN B 331 " " NAG B1302 " - " ASN B 709 " " NAG B1303 " - " ASN B 717 " " NAG B1304 " - " ASN B 801 " " NAG B1305 " - " ASN B1074 " " NAG B1306 " - " ASN B1098 " " NAG B1307 " - " ASN B1134 " " NAG B1308 " - " ASN B 616 " " NAG B1309 " - " ASN B 122 " " NAG B1310 " - " ASN B 657 " " NAG B1311 " - " ASN B 61 " " NAG B1312 " - " ASN B 282 " " NAG C1301 " - " ASN C 61 " " NAG C1302 " - " ASN C 331 " " NAG C1303 " - " ASN C 709 " " NAG C1304 " - " ASN C 717 " " NAG C1305 " - " ASN C1098 " " NAG C1306 " - " ASN C1134 " " NAG C1307 " - " ASN C 122 " " NAG C1308 " - " ASN C 801 " " NAG C1309 " - " ASN C 282 " " NAG C1310 " - " ASN C 165 " " NAG C1311 " - " ASN C 616 " Time building additional restraints: 1.75 Conformation dependent library (CDL) restraints added in 1.2 seconds 7044 Ramachandran restraints generated. 3522 Oldfield, 0 Emsley, 3522 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 6690 Finding SS restraints... Secondary structure from input PDB file: 63 helices and 63 sheets defined 20.4% alpha, 22.2% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 0.83 Creating SS restraints... Processing helix chain 'A' and resid 294 through 304 Processing helix chain 'A' and resid 338 through 343 removed outlier: 3.614A pdb=" N PHE A 342 " --> pdb=" O PHE A 338 " (cutoff:3.500A) Processing helix chain 'A' and resid 386 through 390 removed outlier: 3.733A pdb=" N ASP A 389 " --> pdb=" O LYS A 386 " (cutoff:3.500A) removed outlier: 3.550A pdb=" N LEU A 390 " --> pdb=" O LEU A 387 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 386 through 390' Processing helix chain 'A' and resid 406 through 410 Processing helix chain 'A' and resid 417 through 422 removed outlier: 3.504A pdb=" N ASN A 422 " --> pdb=" O ILE A 418 " (cutoff:3.500A) Processing helix chain 'A' and resid 737 through 743 Processing helix chain 'A' and resid 746 through 753 Processing helix chain 'A' and resid 754 through 757 removed outlier: 4.154A pdb=" N GLY A 757 " --> pdb=" O LEU A 754 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 754 through 757' Processing helix chain 'A' and resid 758 through 782 removed outlier: 3.630A pdb=" N GLN A 762 " --> pdb=" O SER A 758 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N THR A 778 " --> pdb=" O GLN A 774 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N GLN A 779 " --> pdb=" O ASP A 775 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N VAL A 781 " --> pdb=" O ASN A 777 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N PHE A 782 " --> pdb=" O THR A 778 " (cutoff:3.500A) Processing helix chain 'A' and resid 816 through 825 Processing helix chain 'A' and resid 849 through 853 removed outlier: 3.964A pdb=" N GLN A 853 " --> pdb=" O LEU A 849 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 849 through 853' Processing helix chain 'A' and resid 854 through 857 removed outlier: 3.532A pdb=" N GLY A 857 " --> pdb=" O LYS A 854 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 854 through 857' Processing helix chain 'A' and resid 866 through 884 Processing helix chain 'A' and resid 886 through 891 removed outlier: 3.861A pdb=" N ALA A 890 " --> pdb=" O TRP A 886 " (cutoff:3.500A) Processing helix chain 'A' and resid 897 through 909 removed outlier: 3.569A pdb=" N ILE A 909 " --> pdb=" O ARG A 905 " (cutoff:3.500A) Processing helix chain 'A' and resid 912 through 919 removed outlier: 4.024A pdb=" N LEU A 916 " --> pdb=" O THR A 912 " (cutoff:3.500A) Processing helix chain 'A' and resid 919 through 941 removed outlier: 3.808A pdb=" N ASP A 936 " --> pdb=" O GLY A 932 " (cutoff:3.500A) removed outlier: 3.636A pdb=" N SER A 939 " --> pdb=" O GLN A 935 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N THR A 941 " --> pdb=" O SER A 937 " (cutoff:3.500A) Processing helix chain 'A' and resid 942 through 944 No H-bonds generated for 'chain 'A' and resid 942 through 944' Processing helix chain 'A' and resid 945 through 965 removed outlier: 4.856A pdb=" N VAL A 951 " --> pdb=" O LYS A 947 " (cutoff:3.500A) removed outlier: 3.671A pdb=" N VAL A 952 " --> pdb=" O LEU A 948 " (cutoff:3.500A) Processing helix chain 'A' and resid 966 through 968 No H-bonds generated for 'chain 'A' and resid 966 through 968' Processing helix chain 'A' and resid 976 through 984 removed outlier: 3.611A pdb=" N ILE A 980 " --> pdb=" O VAL A 976 " (cutoff:3.500A) removed outlier: 3.866A pdb=" N ARG A 983 " --> pdb=" O ASP A 979 " (cutoff:3.500A) Processing helix chain 'A' and resid 985 through 1033 removed outlier: 3.718A pdb=" N GLU A 990 " --> pdb=" O PRO A 986 " (cutoff:3.500A) removed outlier: 5.404A pdb=" N VAL A 991 " --> pdb=" O PRO A 987 " (cutoff:3.500A) removed outlier: 4.064A pdb=" N GLN A 992 " --> pdb=" O GLU A 988 " (cutoff:3.500A) removed outlier: 4.273A pdb=" N ARG A 995 " --> pdb=" O VAL A 991 " (cutoff:3.500A) removed outlier: 3.995A pdb=" N LEU A 996 " --> pdb=" O GLN A 992 " (cutoff:3.500A) removed outlier: 3.768A pdb=" N ILE A1013 " --> pdb=" O THR A1009 " (cutoff:3.500A) Processing helix chain 'B' and resid 294 through 304 Processing helix chain 'B' and resid 404 through 408 removed outlier: 3.522A pdb=" N VAL B 407 " --> pdb=" O GLY B 404 " (cutoff:3.500A) removed outlier: 4.082A pdb=" N ARG B 408 " --> pdb=" O ASP B 405 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 404 through 408' Processing helix chain 'B' and resid 417 through 422 Processing helix chain 'B' and resid 737 through 743 Processing helix chain 'B' and resid 746 through 753 removed outlier: 3.724A pdb=" N SER B 750 " --> pdb=" O SER B 746 " (cutoff:3.500A) Processing helix chain 'B' and resid 754 through 757 removed outlier: 3.553A pdb=" N GLY B 757 " --> pdb=" O LEU B 754 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 754 through 757' Processing helix chain 'B' and resid 758 through 782 removed outlier: 3.797A pdb=" N GLN B 762 " --> pdb=" O SER B 758 " (cutoff:3.500A) removed outlier: 3.722A pdb=" N VAL B 781 " --> pdb=" O ASN B 777 " (cutoff:3.500A) removed outlier: 3.979A pdb=" N PHE B 782 " --> pdb=" O THR B 778 " (cutoff:3.500A) Processing helix chain 'B' and resid 816 through 824 removed outlier: 3.632A pdb=" N LEU B 821 " --> pdb=" O PRO B 817 " (cutoff:3.500A) Processing helix chain 'B' and resid 850 through 854 Processing helix chain 'B' and resid 855 through 857 No H-bonds generated for 'chain 'B' and resid 855 through 857' Processing helix chain 'B' and resid 866 through 884 Processing helix chain 'B' and resid 886 through 891 removed outlier: 3.839A pdb=" N ALA B 890 " --> pdb=" O TRP B 886 " (cutoff:3.500A) Processing helix chain 'B' and resid 897 through 909 removed outlier: 3.532A pdb=" N ILE B 909 " --> pdb=" O ARG B 905 " (cutoff:3.500A) Processing helix chain 'B' and resid 912 through 919 removed outlier: 4.090A pdb=" N LEU B 916 " --> pdb=" O THR B 912 " (cutoff:3.500A) Processing helix chain 'B' and resid 919 through 941 removed outlier: 3.666A pdb=" N ASP B 936 " --> pdb=" O GLY B 932 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N SER B 939 " --> pdb=" O GLN B 935 " (cutoff:3.500A) Processing helix chain 'B' and resid 942 through 944 No H-bonds generated for 'chain 'B' and resid 942 through 944' Processing helix chain 'B' and resid 945 through 965 removed outlier: 3.509A pdb=" N GLN B 949 " --> pdb=" O LEU B 945 " (cutoff:3.500A) removed outlier: 4.829A pdb=" N VAL B 951 " --> pdb=" O LYS B 947 " (cutoff:3.500A) removed outlier: 3.710A pdb=" N VAL B 952 " --> pdb=" O LEU B 948 " (cutoff:3.500A) Processing helix chain 'B' and resid 976 through 984 Processing helix chain 'B' and resid 985 through 1033 removed outlier: 3.917A pdb=" N GLU B 990 " --> pdb=" O PRO B 986 " (cutoff:3.500A) removed outlier: 5.271A pdb=" N VAL B 991 " --> pdb=" O PRO B 987 " (cutoff:3.500A) removed outlier: 3.904A pdb=" N GLN B 992 " --> pdb=" O GLU B 988 " (cutoff:3.500A) removed outlier: 4.475A pdb=" N ARG B 995 " --> pdb=" O VAL B 991 " (cutoff:3.500A) removed outlier: 3.931A pdb=" N LEU B 996 " --> pdb=" O GLN B 992 " (cutoff:3.500A) removed outlier: 3.611A pdb=" N GLU B1017 " --> pdb=" O ILE B1013 " (cutoff:3.500A) Processing helix chain 'B' and resid 1116 through 1118 No H-bonds generated for 'chain 'B' and resid 1116 through 1118' Processing helix chain 'C' and resid 294 through 302 Processing helix chain 'C' and resid 405 through 407 No H-bonds generated for 'chain 'C' and resid 405 through 407' Processing helix chain 'C' and resid 417 through 422 Processing helix chain 'C' and resid 737 through 743 Processing helix chain 'C' and resid 747 through 754 Processing helix chain 'C' and resid 758 through 782 removed outlier: 3.738A pdb=" N GLN C 762 " --> pdb=" O SER C 758 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N PHE C 782 " --> pdb=" O THR C 778 " (cutoff:3.500A) Processing helix chain 'C' and resid 818 through 826 removed outlier: 3.547A pdb=" N VAL C 826 " --> pdb=" O LEU C 822 " (cutoff:3.500A) Processing helix chain 'C' and resid 848 through 852 removed outlier: 3.502A pdb=" N ALA C 852 " --> pdb=" O LEU C 849 " (cutoff:3.500A) Processing helix chain 'C' and resid 853 through 856 Processing helix chain 'C' and resid 866 through 884 Processing helix chain 'C' and resid 886 through 891 removed outlier: 3.625A pdb=" N ALA C 890 " --> pdb=" O TRP C 886 " (cutoff:3.500A) Processing helix chain 'C' and resid 897 through 908 Processing helix chain 'C' and resid 912 through 941 removed outlier: 4.149A pdb=" N LEU C 916 " --> pdb=" O THR C 912 " (cutoff:3.500A) removed outlier: 6.809A pdb=" N LYS C 921 " --> pdb=" O TYR C 917 " (cutoff:3.500A) removed outlier: 6.283A pdb=" N LEU C 922 " --> pdb=" O GLU C 918 " (cutoff:3.500A) removed outlier: 3.662A pdb=" N GLN C 935 " --> pdb=" O ILE C 931 " (cutoff:3.500A) removed outlier: 3.784A pdb=" N ASP C 936 " --> pdb=" O GLY C 932 " (cutoff:3.500A) 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 removed outlier: 3.753A pdb=" N GLN C 949 " --> pdb=" O LEU C 945 " (cutoff:3.500A) removed outlier: 4.734A pdb=" N VAL C 951 " --> pdb=" O LYS C 947 " (cutoff:3.500A) removed outlier: 3.623A pdb=" N VAL C 952 " --> pdb=" O LEU C 948 " (cutoff:3.500A) Processing helix chain 'C' and resid 966 through 968 No H-bonds generated for 'chain 'C' and resid 966 through 968' Processing helix chain 'C' and resid 976 through 984 removed outlier: 3.878A pdb=" N ILE C 980 " --> pdb=" O VAL C 976 " (cutoff:3.500A) Processing helix chain 'C' and resid 985 through 1033 removed outlier: 4.723A pdb=" N VAL C 991 " --> pdb=" O PRO C 987 " (cutoff:3.500A) removed outlier: 4.672A pdb=" N ARG C 995 " --> pdb=" O VAL C 991 " (cutoff:3.500A) removed outlier: 4.631A pdb=" N LEU C 996 " --> pdb=" O GLN C 992 " (cutoff:3.500A) Processing helix chain 'D' and resid 86 through 90 removed outlier: 3.784A pdb=" N ASP D 89 " --> pdb=" O ARG D 86 " (cutoff:3.500A) removed outlier: 4.249A pdb=" N THR D 90 " --> pdb=" O ALA D 87 " (cutoff:3.500A) No H-bonds generated for 'chain 'D' and resid 86 through 90' Processing helix chain 'E' and resid 86 through 90 removed outlier: 3.778A pdb=" N THR E 90 " --> pdb=" O ALA E 87 " (cutoff:3.500A) Processing helix chain 'G' and resid 62 through 65 removed outlier: 4.080A pdb=" N LYS G 65 " --> pdb=" O ASP G 62 " (cutoff:3.500A) No H-bonds generated for 'chain 'G' and resid 62 through 65' Processing sheet with id=AA1, first strand: chain 'A' and resid 28 through 30 Processing sheet with id=AA2, first strand: chain 'A' and resid 48 through 51 removed outlier: 6.351A pdb=" N LEU A 276 " --> pdb=" O ALA A 288 " (cutoff:3.500A) removed outlier: 4.255A pdb=" N ALA A 288 " --> pdb=" O LEU A 276 " (cutoff:3.500A) removed outlier: 6.761A pdb=" N LYS A 278 " --> pdb=" O THR A 286 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'A' and resid 66 through 67 Processing sheet with id=AA4, first strand: chain 'A' and resid 84 through 85 removed outlier: 6.059A pdb=" N ARG A 102 " --> pdb=" O ASN A 121 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'A' and resid 224 through 227 removed outlier: 6.779A pdb=" N ILE A 201 " --> pdb=" O LEU A 226 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'A' and resid 311 through 319 removed outlier: 6.884A pdb=" N VAL A 595 " --> pdb=" O THR A 315 " (cutoff:3.500A) removed outlier: 4.637A pdb=" N ASN A 317 " --> pdb=" O GLY A 593 " (cutoff:3.500A) removed outlier: 6.446A pdb=" N GLY A 593 " --> pdb=" O ASN A 317 " (cutoff:3.500A) removed outlier: 3.781A pdb=" N GLY A 594 " --> pdb=" O GLN A 613 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N TYR A 612 " --> pdb=" O CYS A 649 " (cutoff:3.500A) removed outlier: 3.516A pdb=" N GLY A 648 " --> pdb=" O THR A 645 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'A' and resid 394 through 403 removed outlier: 3.561A pdb=" N VAL A 512 " --> pdb=" O ASP A 398 " (cutoff:3.500A) removed outlier: 3.720A pdb=" N PHE A 400 " --> pdb=" O VAL A 510 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N VAL A 510 " --> pdb=" O PHE A 400 " (cutoff:3.500A) removed outlier: 4.007A pdb=" N ILE A 402 " --> pdb=" O TYR A 508 " (cutoff:3.500A) removed outlier: 3.731A pdb=" N TYR A 508 " --> pdb=" O ILE A 402 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'A' and resid 452 through 453 Processing sheet with id=AA9, first strand: chain 'A' and resid 538 through 542 Processing sheet with id=AB1, first strand: chain 'A' and resid 584 through 586 removed outlier: 3.609A pdb=" N ALA A 575 " --> pdb=" O GLY A 566 " (cutoff:3.500A) removed outlier: 7.081A pdb=" N PHE A 565 " --> pdb=" O PHE C 43 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain 'A' and resid 654 through 655 removed outlier: 5.804A pdb=" N GLU A 654 " --> pdb=" O ALA A 694 " (cutoff:3.500A) removed outlier: 8.337A pdb=" N THR A 696 " --> pdb=" O GLU A 654 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N SER A 691 " --> pdb=" O GLN A 675 " (cutoff:3.500A) removed outlier: 3.532A pdb=" N GLN A 675 " --> pdb=" O SER A 691 " (cutoff:3.500A) removed outlier: 6.181A pdb=" N ALA A 672 " --> pdb=" O PRO A 665 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'A' and resid 701 through 703 removed outlier: 6.595A pdb=" N ALA A 701 " --> pdb=" O ILE C 788 " (cutoff:3.500A) No H-bonds generated for sheet with id=AB3 Processing sheet with id=AB4, first strand: chain 'A' and resid 711 through 728 removed outlier: 6.770A pdb=" N SER A 711 " --> pdb=" O THR A1076 " (cutoff:3.500A) removed outlier: 6.770A pdb=" N THR A1076 " --> pdb=" O SER A 711 " (cutoff:3.500A) removed outlier: 6.763A pdb=" N ALA A 713 " --> pdb=" O ASN A1074 " (cutoff:3.500A) removed outlier: 6.834A pdb=" N ASN A1074 " --> pdb=" O ALA A 713 " (cutoff:3.500A) removed outlier: 6.299A pdb=" N GLU A1072 " --> pdb=" O PRO A 715 " (cutoff:3.500A) removed outlier: 6.927A pdb=" N GLY A1059 " --> pdb=" O SER A1055 " (cutoff:3.500A) removed outlier: 5.167A pdb=" N SER A1055 " --> pdb=" O GLY A1059 " (cutoff:3.500A) removed outlier: 6.665A pdb=" N VAL A1061 " --> pdb=" O PRO A1053 " (cutoff:3.500A) removed outlier: 6.429A pdb=" N LEU A1063 " --> pdb=" O SER A1051 " (cutoff:3.500A) removed outlier: 4.365A pdb=" N SER A1051 " --> pdb=" O LEU A1063 " (cutoff:3.500A) removed outlier: 6.842A pdb=" N VAL A1065 " --> pdb=" O LEU A1049 " (cutoff:3.500A) Processing sheet with id=AB5, first strand: chain 'A' and resid 734 through 735 Processing sheet with id=AB6, first strand: chain 'A' and resid 787 through 789 removed outlier: 6.238A pdb=" N ILE A 788 " --> pdb=" O ASN B 703 " (cutoff:3.500A) No H-bonds generated for sheet with id=AB6 Processing sheet with id=AB7, first strand: chain 'A' and resid 1120 through 1125 removed outlier: 4.765A pdb=" N ALA A1087 " --> pdb=" O SER A1123 " (cutoff:3.500A) Processing sheet with id=AB8, first strand: chain 'A' and resid 1094 through 1097 Processing sheet with id=AB9, first strand: chain 'B' and resid 28 through 30 Processing sheet with id=AC1, first strand: chain 'B' and resid 42 through 43 Processing sheet with id=AC2, first strand: chain 'B' and resid 47 through 51 removed outlier: 3.981A pdb=" N VAL B 47 " --> pdb=" O TYR B 279 " (cutoff:3.500A) removed outlier: 3.918A pdb=" N ASP B 287 " --> pdb=" O LYS B 278 " (cutoff:3.500A) Processing sheet with id=AC3, first strand: chain 'B' and resid 54 through 55 removed outlier: 3.637A pdb=" N PHE B 55 " --> pdb=" O GLN B 271 " (cutoff:3.500A) Processing sheet with id=AC4, first strand: chain 'B' and resid 66 through 67 Processing sheet with id=AC5, first strand: chain 'B' and resid 84 through 85 removed outlier: 6.945A pdb=" N ARG B 237 " --> pdb=" O PHE B 106 " (cutoff:3.500A) removed outlier: 4.611A pdb=" N PHE B 106 " --> pdb=" O ARG B 237 " (cutoff:3.500A) removed outlier: 6.667A pdb=" N GLN B 239 " --> pdb=" O TRP B 104 " (cutoff:3.500A) removed outlier: 5.178A pdb=" N TRP B 104 " --> pdb=" O GLN B 239 " (cutoff:3.500A) removed outlier: 6.419A pdb=" N LEU B 241 " --> pdb=" O ARG B 102 " (cutoff:3.500A) removed outlier: 3.797A pdb=" N PHE B 168 " --> pdb=" O VAL B 130 " (cutoff:3.500A) Processing sheet with id=AC6, first strand: chain 'B' and resid 224 through 230 removed outlier: 6.036A pdb=" N SER B 203 " --> pdb=" O PRO B 225 " (cutoff:3.500A) removed outlier: 4.192A pdb=" N ASN B 186 " --> pdb=" O GLU B 96 " (cutoff:3.500A) removed outlier: 3.738A pdb=" N GLU B 96 " --> pdb=" O ASN B 186 " (cutoff:3.500A) Processing sheet with id=AC7, first strand: chain 'B' and resid 311 through 316 removed outlier: 7.010A pdb=" N VAL B 595 " --> pdb=" O THR B 315 " (cutoff:3.500A) removed outlier: 3.612A pdb=" N GLY B 594 " --> pdb=" O GLN B 613 " (cutoff:3.500A) Processing sheet with id=AC8, first strand: chain 'B' and resid 354 through 358 removed outlier: 4.131A pdb=" N ALA B 435 " --> pdb=" O THR B 376 " (cutoff:3.500A) removed outlier: 4.796A pdb=" N THR B 376 " --> pdb=" O ALA B 435 " (cutoff:3.500A) removed outlier: 7.864A pdb=" N ASN B 437 " --> pdb=" O PHE B 374 " (cutoff:3.500A) removed outlier: 7.575A pdb=" N PHE B 374 " --> pdb=" O ASN B 437 " (cutoff:3.500A) Processing sheet with id=AC9, first strand: chain 'B' and resid 361 through 362 removed outlier: 6.568A pdb=" N CYS B 361 " --> pdb=" O CYS B 525 " (cutoff:3.500A) No H-bonds generated for sheet with id=AC9 Processing sheet with id=AD1, first strand: chain 'B' and resid 452 through 454 Processing sheet with id=AD2, first strand: chain 'B' and resid 538 through 542 Processing sheet with id=AD3, first strand: chain 'B' and resid 565 through 566 removed outlier: 3.816A pdb=" N ALA B 575 " --> pdb=" O GLY B 566 " (cutoff:3.500A) Processing sheet with id=AD4, first strand: chain 'B' and resid 654 through 655 removed outlier: 5.848A pdb=" N GLU B 654 " --> pdb=" O ALA B 694 " (cutoff:3.500A) removed outlier: 8.453A pdb=" N THR B 696 " --> pdb=" O GLU B 654 " (cutoff:3.500A) removed outlier: 6.637A pdb=" N ILE B 670 " --> pdb=" O ILE B 666 " (cutoff:3.500A) Processing sheet with id=AD5, first strand: chain 'B' and resid 711 through 722 removed outlier: 6.740A pdb=" N SER B 711 " --> pdb=" O THR B1076 " (cutoff:3.500A) removed outlier: 6.819A pdb=" N THR B1076 " --> pdb=" O SER B 711 " (cutoff:3.500A) removed outlier: 6.743A pdb=" N ALA B 713 " --> pdb=" O ASN B1074 " (cutoff:3.500A) removed outlier: 6.817A pdb=" N ASN B1074 " --> pdb=" O ALA B 713 " (cutoff:3.500A) removed outlier: 6.254A pdb=" N GLU B1072 " --> pdb=" O PRO B 715 " (cutoff:3.500A) Processing sheet with id=AD6, first strand: chain 'B' and resid 711 through 722 removed outlier: 6.740A pdb=" N SER B 711 " --> pdb=" O THR B1076 " (cutoff:3.500A) removed outlier: 6.819A pdb=" N THR B1076 " --> pdb=" O SER B 711 " (cutoff:3.500A) removed outlier: 6.743A pdb=" N ALA B 713 " --> pdb=" O ASN B1074 " (cutoff:3.500A) removed outlier: 6.817A pdb=" N ASN B1074 " --> pdb=" O ALA B 713 " (cutoff:3.500A) removed outlier: 6.254A pdb=" N GLU B1072 " --> pdb=" O PRO B 715 " (cutoff:3.500A) removed outlier: 5.999A pdb=" N TYR B1067 " --> pdb=" O HIS B1048 " (cutoff:3.500A) removed outlier: 5.463A pdb=" N HIS B1048 " --> pdb=" O TYR B1067 " (cutoff:3.500A) Processing sheet with id=AD7, first strand: chain 'B' and resid 733 through 735 removed outlier: 4.392A pdb=" N LYS B 733 " --> pdb=" O LEU B 861 " (cutoff:3.500A) Processing sheet with id=AD8, first strand: chain 'B' and resid 787 through 789 Processing sheet with id=AD9, first strand: chain 'B' and resid 1120 through 1125 removed outlier: 3.503A pdb=" N SER B1123 " --> pdb=" O ALA B1087 " (cutoff:3.500A) removed outlier: 5.035A pdb=" N ALA B1087 " --> pdb=" O SER B1123 " (cutoff:3.500A) removed outlier: 3.797A pdb=" N CYS B1082 " --> pdb=" O VAL B1133 " (cutoff:3.500A) Processing sheet with id=AE1, first strand: chain 'B' and resid 1094 through 1097 removed outlier: 4.808A pdb=" N GLN B1106 " --> pdb=" O GLU B1111 " (cutoff:3.500A) removed outlier: 5.853A pdb=" N GLU B1111 " --> pdb=" O GLN B1106 " (cutoff:3.500A) Processing sheet with id=AE2, first strand: chain 'C' and resid 28 through 30 Processing sheet with id=AE3, first strand: chain 'C' and resid 48 through 51 removed outlier: 3.657A pdb=" N LYS C 278 " --> pdb=" O ASP C 287 " (cutoff:3.500A) removed outlier: 4.422A pdb=" N ASP C 287 " --> pdb=" O LYS C 278 " (cutoff:3.500A) Processing sheet with id=AE4, first strand: chain 'C' and resid 54 through 55 removed outlier: 3.689A pdb=" N PHE C 55 " --> pdb=" O GLN C 271 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N GLN C 271 " --> pdb=" O PHE C 55 " (cutoff:3.500A) No H-bonds generated for sheet with id=AE4 Processing sheet with id=AE5, first strand: chain 'C' and resid 65 through 67 Processing sheet with id=AE6, first strand: chain 'C' and resid 84 through 85 removed outlier: 4.031A pdb=" N PHE C 168 " --> pdb=" O VAL C 130 " (cutoff:3.500A) Processing sheet with id=AE7, first strand: chain 'C' and resid 224 through 229 removed outlier: 6.097A pdb=" N SER C 203 " --> pdb=" O PRO C 225 " (cutoff:3.500A) removed outlier: 3.825A pdb=" N LEU C 229 " --> pdb=" O PHE C 199 " (cutoff:3.500A) removed outlier: 4.040A pdb=" N PHE C 199 " --> pdb=" O LEU C 229 " (cutoff:3.500A) Processing sheet with id=AE8, first strand: chain 'C' and resid 311 through 319 removed outlier: 3.643A pdb=" N THR C 599 " --> pdb=" O GLY C 311 " (cutoff:3.500A) removed outlier: 6.883A pdb=" N VAL C 595 " --> pdb=" O THR C 315 " (cutoff:3.500A) removed outlier: 4.669A pdb=" N ASN C 317 " --> pdb=" O GLY C 593 " (cutoff:3.500A) removed outlier: 6.527A pdb=" N GLY C 593 " --> pdb=" O ASN C 317 " (cutoff:3.500A) removed outlier: 3.604A pdb=" N GLY C 594 " --> pdb=" O GLN C 613 " (cutoff:3.500A) Processing sheet with id=AE9, first strand: chain 'C' and resid 356 through 358 removed outlier: 3.552A pdb=" N VAL C 395 " --> pdb=" O ILE C 358 " (cutoff:3.500A) removed outlier: 3.983A pdb=" N ILE C 402 " --> pdb=" O TYR C 508 " (cutoff:3.500A) removed outlier: 3.594A pdb=" N CYS C 432 " --> pdb=" O LEU C 513 " (cutoff:3.500A) Processing sheet with id=AF1, first strand: chain 'C' and resid 452 through 453 Processing sheet with id=AF2, first strand: chain 'C' and resid 539 through 542 Processing sheet with id=AF3, first strand: chain 'C' and resid 654 through 655 removed outlier: 5.964A pdb=" N GLU C 654 " --> pdb=" O ALA C 694 " (cutoff:3.500A) removed outlier: 8.479A pdb=" N THR C 696 " --> pdb=" O GLU C 654 " (cutoff:3.500A) removed outlier: 6.522A pdb=" N ILE C 670 " --> pdb=" O ILE C 666 " (cutoff:3.500A) Processing sheet with id=AF4, first strand: chain 'C' and resid 711 through 728 removed outlier: 6.694A pdb=" N SER C 711 " --> pdb=" O THR C1076 " (cutoff:3.500A) removed outlier: 6.726A pdb=" N THR C1076 " --> pdb=" O SER C 711 " (cutoff:3.500A) removed outlier: 6.835A pdb=" N ALA C 713 " --> pdb=" O ASN C1074 " (cutoff:3.500A) removed outlier: 6.828A pdb=" N ASN C1074 " --> pdb=" O ALA C 713 " (cutoff:3.500A) removed outlier: 6.272A pdb=" N GLU C1072 " --> pdb=" O PRO C 715 " (cutoff:3.500A) removed outlier: 6.944A pdb=" N GLY C1059 " --> pdb=" O SER C1055 " (cutoff:3.500A) removed outlier: 5.151A pdb=" N SER C1055 " --> pdb=" O GLY C1059 " (cutoff:3.500A) removed outlier: 6.625A pdb=" N VAL C1061 " --> pdb=" O PRO C1053 " (cutoff:3.500A) removed outlier: 6.409A pdb=" N LEU C1063 " --> pdb=" O SER C1051 " (cutoff:3.500A) removed outlier: 4.348A pdb=" N SER C1051 " --> pdb=" O LEU C1063 " (cutoff:3.500A) removed outlier: 6.899A pdb=" N VAL C1065 " --> pdb=" O LEU C1049 " (cutoff:3.500A) Processing sheet with id=AF5, first strand: chain 'C' and resid 734 through 736 Processing sheet with id=AF6, first strand: chain 'C' and resid 1120 through 1122 removed outlier: 3.813A pdb=" N CYS C1082 " --> pdb=" O VAL C1133 " (cutoff:3.500A) Processing sheet with id=AF7, first strand: chain 'C' and resid 1094 through 1097 Processing sheet with id=AF8, first strand: chain 'D' and resid 5 through 6 Processing sheet with id=AF9, first strand: chain 'D' and resid 11 through 12 Processing sheet with id=AG1, first strand: chain 'D' and resid 17 through 20 Processing sheet with id=AG2, first strand: chain 'D' and resid 46 through 50 removed outlier: 5.720A pdb=" N TRP D 47 " --> pdb=" O ARG D 38 " (cutoff:3.500A) removed outlier: 6.717A pdb=" N ARG D 38 " --> pdb=" O TRP D 47 " (cutoff:3.500A) removed outlier: 3.781A pdb=" N GLY D 49 " --> pdb=" O TRP D 36 " (cutoff:3.500A) removed outlier: 3.533A pdb=" N TYR D 93 " --> pdb=" O THR D 112 " (cutoff:3.500A) removed outlier: 3.863A pdb=" N THR D 112 " --> pdb=" O TYR D 93 " (cutoff:3.500A) Processing sheet with id=AG3, first strand: chain 'E' and resid 5 through 7 Processing sheet with id=AG4, first strand: chain 'E' and resid 47 through 51 removed outlier: 7.150A pdb=" N TRP E 47 " --> pdb=" O ARG E 38 " (cutoff:3.500A) removed outlier: 7.129A pdb=" N ARG E 38 " --> pdb=" O TRP E 47 " (cutoff:3.500A) removed outlier: 4.280A pdb=" N GLY E 49 " --> pdb=" O TRP E 36 " (cutoff:3.500A) Processing sheet with id=AG5, first strand: chain 'F' and resid 5 through 7 Processing sheet with id=AG6, first strand: chain 'F' and resid 57 through 58 removed outlier: 3.617A pdb=" N TYR F 58 " --> pdb=" O SER F 50 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N SER F 50 " --> pdb=" O TYR F 58 " (cutoff:3.500A) removed outlier: 5.469A pdb=" N TRP F 47 " --> pdb=" O ARG F 38 " (cutoff:3.500A) removed outlier: 6.985A pdb=" N ARG F 38 " --> pdb=" O TRP F 47 " (cutoff:3.500A) removed outlier: 3.792A pdb=" N GLY F 49 " --> pdb=" O TRP F 36 " (cutoff:3.500A) Processing sheet with id=AG7, first strand: chain 'G' and resid 5 through 7 removed outlier: 3.599A pdb=" N VAL G 5 " --> pdb=" O ALA G 23 " (cutoff:3.500A) removed outlier: 3.997A pdb=" N LEU G 18 " --> pdb=" O MET G 83 " (cutoff:3.500A) removed outlier: 3.786A pdb=" N SER G 71 " --> pdb=" O TYR G 80 " (cutoff:3.500A) removed outlier: 3.588A pdb=" N THR G 69 " --> pdb=" O GLN G 82 " (cutoff:3.500A) Processing sheet with id=AG8, first strand: chain 'G' and resid 11 through 12 removed outlier: 3.524A pdb=" N VAL G 12 " --> pdb=" O THR G 117 " (cutoff:3.500A) removed outlier: 3.828A pdb=" N THR G 114 " --> pdb=" O TYR G 94 " (cutoff:3.500A) removed outlier: 3.551A pdb=" N TYR G 94 " --> pdb=" O THR G 114 " (cutoff:3.500A) removed outlier: 3.890A pdb=" N VAL G 116 " --> pdb=" O ALA G 92 " (cutoff:3.500A) removed outlier: 3.699A pdb=" N ALA G 92 " --> pdb=" O VAL G 116 " (cutoff:3.500A) removed outlier: 3.626A pdb=" N SER G 49 " --> pdb=" O TRP G 36 " (cutoff:3.500A) removed outlier: 6.263A pdb=" N ARG G 38 " --> pdb=" O TRP G 47 " (cutoff:3.500A) removed outlier: 5.419A pdb=" N TRP G 47 " --> pdb=" O ARG G 38 " (cutoff:3.500A) Processing sheet with id=AG9, first strand: chain 'G' and resid 11 through 12 removed outlier: 3.524A pdb=" N VAL G 12 " --> pdb=" O THR G 117 " (cutoff:3.500A) removed outlier: 3.828A pdb=" N THR G 114 " --> pdb=" O TYR G 94 " (cutoff:3.500A) removed outlier: 3.551A pdb=" N TYR G 94 " --> pdb=" O THR G 114 " (cutoff:3.500A) removed outlier: 3.890A pdb=" N VAL G 116 " --> pdb=" O ALA G 92 " (cutoff:3.500A) removed outlier: 3.699A pdb=" N ALA G 92 " --> pdb=" O VAL G 116 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N THR G 98 " --> pdb=" O TYR G 109 " (cutoff:3.500A) 885 hydrogen bonds defined for protein. 2409 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: 4.97 Time building geometry restraints manager: 2.39 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: 5619 1.33 - 1.45: 7401 1.45 - 1.57: 15808 1.57 - 1.70: 0 1.70 - 1.82: 182 Bond restraints: 29010 Sorted by residual: bond pdb=" CA ASN A 801 " pdb=" C ASN A 801 " ideal model delta sigma weight residual 1.523 1.466 0.057 1.23e-02 6.61e+03 2.12e+01 bond pdb=" CA ASN B1134 " pdb=" C ASN B1134 " ideal model delta sigma weight residual 1.523 1.469 0.054 1.28e-02 6.10e+03 1.76e+01 bond pdb=" CA ASN A 717 " pdb=" C ASN A 717 " ideal model delta sigma weight residual 1.525 1.474 0.051 1.25e-02 6.40e+03 1.65e+01 bond pdb=" CA ALA B 123 " pdb=" C ALA B 123 " ideal model delta sigma weight residual 1.523 1.469 0.054 1.34e-02 5.57e+03 1.61e+01 bond pdb=" CA ASN B 717 " pdb=" C ASN B 717 " ideal model delta sigma weight residual 1.525 1.477 0.048 1.25e-02 6.40e+03 1.49e+01 ... (remaining 29005 not shown) Histogram of bond angle deviations from ideal: 0.00 - 2.29: 38832 2.29 - 4.58: 606 4.58 - 6.86: 36 6.86 - 9.15: 11 9.15 - 11.44: 4 Bond angle restraints: 39489 Sorted by residual: angle pdb=" N ALA A 163 " pdb=" CA ALA A 163 " pdb=" C ALA A 163 " ideal model delta sigma weight residual 109.96 121.40 -11.44 1.58e+00 4.01e-01 5.24e+01 angle pdb=" N TYR A 160 " pdb=" CA TYR A 160 " pdb=" C TYR A 160 " ideal model delta sigma weight residual 109.81 118.79 -8.98 1.53e+00 4.27e-01 3.44e+01 angle pdb=" C ALA B 123 " pdb=" N THR B 124 " pdb=" CA THR B 124 " ideal model delta sigma weight residual 122.65 113.37 9.28 1.60e+00 3.91e-01 3.36e+01 angle pdb=" N ALA B 852 " pdb=" CA ALA B 852 " pdb=" C ALA B 852 " ideal model delta sigma weight residual 114.75 107.56 7.19 1.26e+00 6.30e-01 3.25e+01 angle pdb=" N SER A 161 " pdb=" CA SER A 161 " pdb=" C SER A 161 " ideal model delta sigma weight residual 112.57 106.70 5.87 1.13e+00 7.83e-01 2.70e+01 ... (remaining 39484 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.38: 16736 17.38 - 34.76: 766 34.76 - 52.14: 184 52.14 - 69.53: 36 69.53 - 86.91: 20 Dihedral angle restraints: 17742 sinusoidal: 7330 harmonic: 10412 Sorted by residual: dihedral pdb=" CA TYR A 160 " pdb=" C TYR A 160 " pdb=" N SER A 161 " pdb=" CA SER A 161 " ideal model delta harmonic sigma weight residual 180.00 152.91 27.09 0 5.00e+00 4.00e-02 2.94e+01 dihedral pdb=" CA PRO C 213 " pdb=" C PRO C 213 " pdb=" N GLU C 214 " pdb=" CA GLU C 214 " ideal model delta harmonic sigma weight residual -180.00 -157.94 -22.06 0 5.00e+00 4.00e-02 1.95e+01 dihedral pdb=" C TYR A 160 " pdb=" N TYR A 160 " pdb=" CA TYR A 160 " pdb=" CB TYR A 160 " ideal model delta harmonic sigma weight residual -122.60 -132.12 9.52 0 2.50e+00 1.60e-01 1.45e+01 ... (remaining 17739 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.102: 4360 0.102 - 0.204: 175 0.204 - 0.306: 18 0.306 - 0.408: 5 0.408 - 0.509: 4 Chirality restraints: 4562 Sorted by residual: chirality pdb=" C1 NAG C1310 " pdb=" ND2 ASN C 165 " pdb=" C2 NAG C1310 " pdb=" O5 NAG C1310 " both_signs ideal model delta sigma weight residual False -2.40 -1.89 -0.51 2.00e-01 2.50e+01 6.49e+00 chirality pdb=" C1 NAG C1302 " pdb=" ND2 ASN C 331 " pdb=" C2 NAG C1302 " pdb=" O5 NAG C1302 " both_signs ideal model delta sigma weight residual False -2.40 -1.91 -0.49 2.00e-01 2.50e+01 5.88e+00 chirality pdb=" C1 NAG C1309 " pdb=" ND2 ASN C 282 " pdb=" C2 NAG C1309 " pdb=" O5 NAG C1309 " both_signs ideal model delta sigma weight residual False -2.40 -1.92 -0.48 2.00e-01 2.50e+01 5.69e+00 ... (remaining 4559 not shown) Planarity restraints: 5091 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C2 NAG C1309 " -0.354 2.00e-02 2.50e+03 3.05e-01 1.16e+03 pdb=" C7 NAG C1309 " 0.085 2.00e-02 2.50e+03 pdb=" C8 NAG C1309 " -0.127 2.00e-02 2.50e+03 pdb=" N2 NAG C1309 " 0.542 2.00e-02 2.50e+03 pdb=" O7 NAG C1309 " -0.146 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C2 NAG A1311 " -0.352 2.00e-02 2.50e+03 3.03e-01 1.15e+03 pdb=" C7 NAG A1311 " 0.084 2.00e-02 2.50e+03 pdb=" C8 NAG A1311 " -0.120 2.00e-02 2.50e+03 pdb=" N2 NAG A1311 " 0.540 2.00e-02 2.50e+03 pdb=" O7 NAG A1311 " -0.153 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C2 NAG B1305 " 0.349 2.00e-02 2.50e+03 2.98e-01 1.11e+03 pdb=" C7 NAG B1305 " -0.089 2.00e-02 2.50e+03 pdb=" C8 NAG B1305 " 0.168 2.00e-02 2.50e+03 pdb=" N2 NAG B1305 " -0.526 2.00e-02 2.50e+03 pdb=" O7 NAG B1305 " 0.098 2.00e-02 2.50e+03 ... (remaining 5088 not shown) Histogram of nonbonded interaction distances: 2.21 - 2.75: 2809 2.75 - 3.29: 27495 3.29 - 3.83: 46371 3.83 - 4.36: 53603 4.36 - 4.90: 93195 Nonbonded interactions: 223473 Sorted by model distance: nonbonded pdb=" O GLY A 880 " pdb=" OG SER A 884 " model vdw 2.213 3.040 nonbonded pdb=" O THR B 393 " pdb=" OG1 THR B 523 " model vdw 2.217 3.040 nonbonded pdb=" O GLY B 880 " pdb=" OG SER B 884 " model vdw 2.244 3.040 nonbonded pdb=" OG1 THR A 961 " pdb=" OE1 GLN C 762 " model vdw 2.268 3.040 nonbonded pdb=" O GLU B 661 " pdb=" OH TYR B 695 " model vdw 2.271 3.040 ... (remaining 223468 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 26 through 177 or resid 182 through 244 or resid 262 throu \ gh 827 or resid 849 through 1311)) selection = (chain 'B' and resid 26 through 1311) selection = (chain 'C' and (resid 26 through 177 or resid 182 through 244 or resid 262 throu \ gh 827 or resid 849 through 1311)) } ncs_group { reference = (chain 'D' and resid 1 through 116) selection = chain 'E' selection = chain 'F' } 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: 2.210 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: 0.010 Extract box with map and model: 0.410 Check model and map are aligned: 0.090 Set scattering table: 0.080 Process input model: 22.320 Find NCS groups from input model: 0.540 Set up NCS constraints: 0.060 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.000 Load rotamer database and sin/cos tables:6.800 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 32.520 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7232 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 0.057 29091 Z= 0.222 Angle : 0.665 11.440 39687 Z= 0.381 Chirality : 0.050 0.509 4562 Planarity : 0.016 0.305 5055 Dihedral : 10.721 86.907 10917 Min Nonbonded Distance : 2.213 Molprobity Statistics. All-atom Clashscore : 7.52 Ramachandran Plot: Outliers : 0.17 % Allowed : 5.51 % Favored : 94.32 % Rotamer: Outliers : 5.48 % Allowed : 9.18 % Favored : 85.34 % 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: -3.55 (0.12), residues: 3522 helix: -0.48 (0.19), residues: 629 sheet: -2.05 (0.17), residues: 736 loop : -3.25 (0.11), residues: 2157 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.002 0.000 ARG A 44 TYR 0.015 0.001 TYR C 265 PHE 0.012 0.001 PHE B 175 TRP 0.006 0.001 TRP F 36 HIS 0.002 0.000 HIS C 205 Details of bonding type rmsd covalent geometry : bond 0.00357 (29010) covalent geometry : angle 0.64234 (39489) SS BOND : bond 0.00439 ( 45) SS BOND : angle 0.88884 ( 90) hydrogen bonds : bond 0.15862 ( 879) hydrogen bonds : angle 7.43770 ( 2409) link_NAG-ASN : bond 0.00666 ( 36) link_NAG-ASN : angle 3.28351 ( 108) *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7044 Ramachandran restraints generated. 3522 Oldfield, 0 Emsley, 3522 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7044 Ramachandran restraints generated. 3522 Oldfield, 0 Emsley, 3522 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 851 residues out of total 3132 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 169 poor density : 682 time to evaluate : 0.974 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 63 THR cc_start: 0.7027 (OUTLIER) cc_final: 0.6459 (m) REVERT: A 126 VAL cc_start: 0.8044 (t) cc_final: 0.7824 (m) REVERT: A 127 VAL cc_start: 0.8248 (t) cc_final: 0.7889 (m) REVERT: A 129 LYS cc_start: 0.7875 (mmtt) cc_final: 0.7315 (tppp) REVERT: A 173 GLN cc_start: 0.5061 (OUTLIER) cc_final: 0.4382 (tm130) REVERT: A 189 GLU cc_start: 0.7317 (mt-10) cc_final: 0.6915 (mt-10) REVERT: A 235 ILE cc_start: 0.3149 (OUTLIER) cc_final: 0.2928 (mp) REVERT: A 281 GLU cc_start: 0.6762 (pm20) cc_final: 0.6515 (pm20) REVERT: A 434 ILE cc_start: 0.8032 (OUTLIER) cc_final: 0.7525 (tp) REVERT: A 516 GLU cc_start: 0.6354 (OUTLIER) cc_final: 0.5782 (tm-30) REVERT: A 517 LEU cc_start: 0.7487 (tm) cc_final: 0.7199 (pp) REVERT: A 539 VAL cc_start: 0.8337 (t) cc_final: 0.8066 (m) REVERT: A 776 LYS cc_start: 0.8477 (ttpt) cc_final: 0.8185 (ttpp) REVERT: A 821 LEU cc_start: 0.7505 (mt) cc_final: 0.7007 (mp) REVERT: A 1118 ASP cc_start: 0.6901 (t0) cc_final: 0.6659 (t0) REVERT: B 52 GLN cc_start: 0.7316 (tm-30) cc_final: 0.6611 (tm-30) REVERT: B 340 GLU cc_start: 0.6937 (tm-30) cc_final: 0.6611 (tm-30) REVERT: B 449 TYR cc_start: 0.6601 (m-80) cc_final: 0.6167 (m-80) REVERT: B 581 THR cc_start: 0.7818 (OUTLIER) cc_final: 0.7614 (t) REVERT: B 773 GLU cc_start: 0.7101 (tt0) cc_final: 0.6415 (tt0) REVERT: B 776 LYS cc_start: 0.8459 (ttpt) cc_final: 0.8166 (ttpp) REVERT: B 790 LYS cc_start: 0.8128 (mtmm) cc_final: 0.7907 (mtmt) REVERT: B 933 LYS cc_start: 0.8200 (mtmm) cc_final: 0.7794 (mtmm) REVERT: C 81 ASN cc_start: 0.7547 (t0) cc_final: 0.7189 (t0) REVERT: C 96 GLU cc_start: 0.5650 (mt-10) cc_final: 0.5232 (mt-10) REVERT: C 189 GLU cc_start: 0.6922 (mm-30) cc_final: 0.6722 (mt-10) REVERT: C 297 SER cc_start: 0.8080 (p) cc_final: 0.7846 (m) REVERT: C 317 ASN cc_start: 0.7947 (m110) cc_final: 0.7713 (m-40) REVERT: C 407 VAL cc_start: 0.6467 (OUTLIER) cc_final: 0.6228 (t) REVERT: C 425 LEU cc_start: 0.5964 (OUTLIER) cc_final: 0.5707 (pp) REVERT: C 551 VAL cc_start: 0.7959 (OUTLIER) cc_final: 0.7652 (p) REVERT: C 654 GLU cc_start: 0.6864 (mp0) cc_final: 0.6661 (pm20) REVERT: C 675 GLN cc_start: 0.7101 (mm-40) cc_final: 0.6881 (mp10) REVERT: C 772 VAL cc_start: 0.8669 (t) cc_final: 0.8439 (m) REVERT: C 814 LYS cc_start: 0.7983 (mmtm) cc_final: 0.7605 (mppt) REVERT: C 869 MET cc_start: 0.8291 (mtt) cc_final: 0.8048 (mtm) REVERT: D 18 LEU cc_start: 0.7832 (mm) cc_final: 0.7003 (mm) REVERT: D 34 MET cc_start: 0.6870 (ttm) cc_final: 0.6538 (ttp) REVERT: D 35 SER cc_start: 0.7290 (m) cc_final: 0.6936 (t) REVERT: D 54 SER cc_start: 0.8296 (t) cc_final: 0.8066 (t) REVERT: D 82 MET cc_start: 0.6351 (ppp) cc_final: 0.5915 (ppp) REVERT: E 3 GLN cc_start: 0.3907 (OUTLIER) cc_final: 0.3614 (tm-30) REVERT: E 4 LEU cc_start: -0.5314 (OUTLIER) cc_final: -0.5517 (tt) REVERT: E 31 ASP cc_start: 0.5855 (OUTLIER) cc_final: 0.5431 (p0) REVERT: E 99 TRP cc_start: 0.4310 (OUTLIER) cc_final: 0.2986 (t60) REVERT: F 110 GLN cc_start: 0.3230 (OUTLIER) cc_final: 0.2948 (pm20) REVERT: G 28 TYR cc_start: 0.6568 (OUTLIER) cc_final: 0.5885 (p90) REVERT: G 34 MET cc_start: 0.7087 (OUTLIER) cc_final: 0.6603 (tpt) outliers start: 169 outliers final: 56 residues processed: 824 average time/residue: 0.5695 time to fit residues: 554.1203 Evaluate side-chains 569 residues out of total 3132 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 72 poor density : 497 time to evaluate : 0.968 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 18 LEU Chi-restraints excluded: chain A residue 19 THR Chi-restraints excluded: chain A residue 24 LEU Chi-restraints excluded: chain A residue 63 THR Chi-restraints excluded: chain A residue 157 PHE Chi-restraints excluded: chain A residue 173 GLN Chi-restraints excluded: chain A residue 229 LEU Chi-restraints excluded: chain A residue 235 ILE Chi-restraints excluded: chain A residue 336 CYS Chi-restraints excluded: chain A residue 401 VAL Chi-restraints excluded: chain A residue 434 ILE Chi-restraints excluded: chain A residue 448 ASN Chi-restraints excluded: chain A residue 516 GLU Chi-restraints excluded: chain A residue 581 THR Chi-restraints excluded: chain A residue 590 CYS Chi-restraints excluded: chain B residue 126 VAL Chi-restraints excluded: chain B residue 127 VAL Chi-restraints excluded: chain B residue 131 CYS Chi-restraints excluded: chain B residue 294 ASP Chi-restraints excluded: chain B residue 393 THR Chi-restraints excluded: chain B residue 488 CYS Chi-restraints excluded: chain B residue 581 THR Chi-restraints excluded: chain B residue 709 ASN Chi-restraints excluded: chain B residue 934 ILE Chi-restraints excluded: chain B residue 985 ASP Chi-restraints excluded: chain C residue 127 VAL Chi-restraints excluded: chain C residue 131 CYS Chi-restraints excluded: chain C residue 210 VAL Chi-restraints excluded: chain C residue 212 GLU Chi-restraints excluded: chain C residue 335 LEU Chi-restraints excluded: chain C residue 338 PHE Chi-restraints excluded: chain C residue 346 ARG Chi-restraints excluded: chain C residue 347 PHE Chi-restraints excluded: chain C residue 374 PHE Chi-restraints excluded: chain C residue 392 PHE Chi-restraints excluded: chain C residue 403 ARG Chi-restraints excluded: chain C residue 407 VAL Chi-restraints excluded: chain C residue 423 TYR Chi-restraints excluded: chain C residue 425 LEU Chi-restraints excluded: chain C residue 434 ILE Chi-restraints excluded: chain C residue 462 LYS Chi-restraints excluded: chain C residue 465 GLU Chi-restraints excluded: chain C residue 534 VAL Chi-restraints excluded: chain C residue 551 VAL Chi-restraints excluded: chain C residue 645 THR Chi-restraints excluded: chain C residue 709 ASN Chi-restraints excluded: chain C residue 720 ILE Chi-restraints excluded: chain C residue 738 CYS Chi-restraints excluded: chain C residue 850 ILE Chi-restraints excluded: chain C residue 931 ILE Chi-restraints excluded: chain D residue 1 GLU Chi-restraints excluded: chain D residue 40 VAL Chi-restraints excluded: chain D residue 43 LYS Chi-restraints excluded: chain D residue 69 ILE Chi-restraints excluded: chain D residue 75 GLU Chi-restraints excluded: chain D residue 88 GLU Chi-restraints excluded: chain D residue 90 THR Chi-restraints excluded: chain E residue 2 VAL Chi-restraints excluded: chain E residue 3 GLN Chi-restraints excluded: chain E residue 4 LEU Chi-restraints excluded: chain E residue 6 GLU Chi-restraints excluded: chain E residue 31 ASP Chi-restraints excluded: chain E residue 37 VAL Chi-restraints excluded: chain E residue 71 ARG Chi-restraints excluded: chain E residue 99 TRP Chi-restraints excluded: chain F residue 95 CYS Chi-restraints excluded: chain F residue 110 GLN Chi-restraints excluded: chain G residue 28 TYR Chi-restraints excluded: chain G residue 34 MET Chi-restraints excluded: chain G residue 37 VAL Chi-restraints excluded: chain G residue 91 THR Chi-restraints excluded: chain G residue 116 VAL Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 354 random chunks: chunk 197 optimal weight: 0.4980 chunk 215 optimal weight: 1.9990 chunk 20 optimal weight: 7.9990 chunk 132 optimal weight: 0.7980 chunk 261 optimal weight: 4.9990 chunk 248 optimal weight: 0.0970 chunk 207 optimal weight: 0.8980 chunk 155 optimal weight: 0.7980 chunk 244 optimal weight: 40.0000 chunk 183 optimal weight: 2.9990 chunk 298 optimal weight: 0.9990 overall best weight: 0.6178 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 66 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 121 ASN A 134 GLN A 173 GLN A 218 GLN A 388 ASN A 409 GLN A 422 ASN A 439 ASN A 460 ASN A 506 GLN A 540 ASN A 658 ASN A 762 GLN A 779 GLN A 907 ASN A 957 GLN A 978 ASN A1002 GLN A1005 GLN A1048 HIS A1083 HIS A1106 GLN B 49 HIS B 121 ASN B 354 ASN ** B 394 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 414 GLN B 437 ASN B 448 ASN B 450 ASN B 474 GLN B 540 ASN B 580 GLN B 784 GLN B 907 ASN B 957 GLN B 965 GLN B1010 GLN B1048 HIS B1058 HIS B1106 GLN C 30 ASN C 49 HIS C 66 HIS C 81 ASN C 99 ASN C 271 GLN C 334 ASN C 409 GLN C 450 ASN C 519 HIS C 540 ASN C 542 ASN C 564 GLN C 613 GLN C 751 ASN C 957 GLN C 960 ASN ** C 992 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C1002 GLN C1010 GLN C1048 HIS C1058 HIS C1074 ASN C1106 GLN C1119 ASN D 13 GLN D 73 ASN E 60 ASN F 3 GLN F 73 ASN G 3 GLN G 39 GLN Total number of N/Q/H flips: 71 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4233 r_free = 0.4233 target = 0.173543 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 51)----------------| | r_work = 0.3739 r_free = 0.3739 target = 0.134774 restraints weight = 47612.895| |-----------------------------------------------------------------------------| r_work (start): 0.3672 rms_B_bonded: 2.68 r_work: 0.3538 rms_B_bonded: 2.96 restraints_weight: 0.5000 r_work (final): 0.3538 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7683 moved from start: 0.2052 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.059 29091 Z= 0.139 Angle : 0.643 12.213 39687 Z= 0.316 Chirality : 0.046 0.409 4562 Planarity : 0.005 0.056 5055 Dihedral : 7.239 80.971 4743 Min Nonbonded Distance : 2.302 Molprobity Statistics. All-atom Clashscore : 8.13 Ramachandran Plot: Outliers : 0.09 % Allowed : 6.05 % Favored : 93.87 % Rotamer: Outliers : 5.71 % Allowed : 16.44 % Favored : 77.85 % 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: -2.69 (0.13), residues: 3522 helix: 0.56 (0.21), residues: 634 sheet: -1.56 (0.17), residues: 752 loop : -2.77 (0.12), residues: 2136 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.011 0.001 ARG A 983 TYR 0.029 0.001 TYR B 660 PHE 0.029 0.001 PHE C 541 TRP 0.031 0.001 TRP A 436 HIS 0.004 0.001 HIS C 66 Details of bonding type rmsd covalent geometry : bond 0.00318 (29010) covalent geometry : angle 0.62722 (39489) SS BOND : bond 0.00339 ( 45) SS BOND : angle 1.39953 ( 90) hydrogen bonds : bond 0.03583 ( 879) hydrogen bonds : angle 5.65804 ( 2409) link_NAG-ASN : bond 0.00340 ( 36) link_NAG-ASN : angle 2.58285 ( 108) *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7044 Ramachandran restraints generated. 3522 Oldfield, 0 Emsley, 3522 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7044 Ramachandran restraints generated. 3522 Oldfield, 0 Emsley, 3522 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 709 residues out of total 3132 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 176 poor density : 533 time to evaluate : 0.904 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 65 PHE cc_start: 0.6622 (m-80) cc_final: 0.6391 (m-10) REVERT: A 127 VAL cc_start: 0.8505 (t) cc_final: 0.8276 (m) REVERT: A 128 ILE cc_start: 0.8082 (mt) cc_final: 0.7834 (mp) REVERT: A 129 LYS cc_start: 0.8246 (mmtt) cc_final: 0.7904 (tppp) REVERT: A 204 LYS cc_start: 0.8470 (OUTLIER) cc_final: 0.8223 (tmtm) REVERT: A 224 GLU cc_start: 0.7905 (tt0) cc_final: 0.7682 (mt-10) REVERT: A 235 ILE cc_start: 0.3801 (OUTLIER) cc_final: 0.3467 (mp) REVERT: A 281 GLU cc_start: 0.7312 (pm20) cc_final: 0.6979 (pm20) REVERT: A 393 THR cc_start: 0.8713 (t) cc_final: 0.8003 (t) REVERT: A 394 ASN cc_start: 0.7248 (t0) cc_final: 0.6658 (m-40) REVERT: A 516 GLU cc_start: 0.6960 (OUTLIER) cc_final: 0.6130 (tm-30) REVERT: A 517 LEU cc_start: 0.7672 (tm) cc_final: 0.7381 (pp) REVERT: A 776 LYS cc_start: 0.8790 (ttpt) cc_final: 0.8528 (ttpp) REVERT: A 796 TYR cc_start: 0.8367 (t80) cc_final: 0.8064 (t80) REVERT: A 821 LEU cc_start: 0.7645 (mt) cc_final: 0.7444 (mp) REVERT: A 935 GLN cc_start: 0.8468 (tm-30) cc_final: 0.8234 (tp40) REVERT: A 1002 GLN cc_start: 0.8106 (tt0) cc_final: 0.7904 (tp40) REVERT: A 1118 ASP cc_start: 0.7735 (t0) cc_final: 0.7435 (t70) REVERT: B 46 SER cc_start: 0.8770 (m) cc_final: 0.8484 (p) REVERT: B 52 GLN cc_start: 0.7715 (tm-30) cc_final: 0.7093 (tm-30) REVERT: B 80 ASP cc_start: 0.7156 (t0) cc_final: 0.6904 (p0) REVERT: B 186 ASN cc_start: 0.7978 (p0) cc_final: 0.7165 (p0) REVERT: B 237 ARG cc_start: 0.8345 (mtp180) cc_final: 0.8020 (mtp-110) REVERT: B 340 GLU cc_start: 0.7374 (tm-30) cc_final: 0.7001 (tm-30) REVERT: B 391 CYS cc_start: 0.6136 (m) cc_final: 0.5772 (m) REVERT: B 449 TYR cc_start: 0.6968 (m-80) cc_final: 0.6486 (m-80) REVERT: B 541 PHE cc_start: 0.7894 (p90) cc_final: 0.7644 (p90) REVERT: B 581 THR cc_start: 0.8325 (OUTLIER) cc_final: 0.7986 (p) REVERT: B 586 ASP cc_start: 0.7549 (OUTLIER) cc_final: 0.7344 (m-30) REVERT: B 790 LYS cc_start: 0.8475 (mtmm) cc_final: 0.8202 (mtmm) REVERT: B 933 LYS cc_start: 0.8463 (mtmm) cc_final: 0.8084 (mtmm) REVERT: B 947 LYS cc_start: 0.8486 (mtpp) cc_final: 0.8257 (mtmm) REVERT: B 1141 LEU cc_start: 0.8363 (OUTLIER) cc_final: 0.8130 (tm) REVERT: C 81 ASN cc_start: 0.7810 (t0) cc_final: 0.6745 (t0) REVERT: C 88 ASP cc_start: 0.6909 (m-30) cc_final: 0.6705 (m-30) REVERT: C 101 ILE cc_start: 0.8501 (OUTLIER) cc_final: 0.8234 (pp) REVERT: C 129 LYS cc_start: 0.7742 (mmtt) cc_final: 0.7422 (mmmt) REVERT: C 239 GLN cc_start: 0.8023 (pt0) cc_final: 0.7668 (tt0) REVERT: C 317 ASN cc_start: 0.8317 (m110) cc_final: 0.8098 (m-40) REVERT: C 321 GLN cc_start: 0.8364 (mm-40) cc_final: 0.8141 (mm-40) REVERT: C 425 LEU cc_start: 0.6480 (OUTLIER) cc_final: 0.6188 (pp) REVERT: C 549 THR cc_start: 0.8230 (t) cc_final: 0.7942 (m) REVERT: C 587 ILE cc_start: 0.8907 (mp) cc_final: 0.8704 (mt) REVERT: C 654 GLU cc_start: 0.7519 (mp0) cc_final: 0.7196 (pm20) REVERT: C 675 GLN cc_start: 0.7731 (mm-40) cc_final: 0.7455 (mp10) REVERT: C 764 LYS cc_start: 0.8175 (mtpp) cc_final: 0.7952 (mtpp) REVERT: C 779 GLN cc_start: 0.8371 (mm-40) cc_final: 0.8157 (tm-30) REVERT: C 814 LYS cc_start: 0.8114 (mmtm) cc_final: 0.7619 (mppt) REVERT: C 859 THR cc_start: 0.8633 (m) cc_final: 0.8289 (p) REVERT: C 947 LYS cc_start: 0.8630 (OUTLIER) cc_final: 0.8294 (mtpp) REVERT: C 950 ASP cc_start: 0.7738 (p0) cc_final: 0.7381 (p0) REVERT: C 1107 ARG cc_start: 0.7392 (mpp80) cc_final: 0.7097 (mtt90) REVERT: D 46 GLU cc_start: 0.7744 (tm-30) cc_final: 0.7529 (tm-30) REVERT: D 51 MET cc_start: 0.7858 (tpt) cc_final: 0.7644 (tpt) REVERT: D 56 ARG cc_start: 0.8037 (OUTLIER) cc_final: 0.6754 (mpp80) REVERT: D 82 MET cc_start: 0.7049 (ppp) cc_final: 0.6451 (ppp) REVERT: E 31 ASP cc_start: 0.6474 (OUTLIER) cc_final: 0.6199 (p0) REVERT: E 92 MET cc_start: 0.4246 (tpp) cc_final: 0.3830 (tpp) REVERT: E 99 TRP cc_start: 0.5062 (OUTLIER) cc_final: 0.3753 (t60) REVERT: F 110 GLN cc_start: 0.3638 (OUTLIER) cc_final: 0.3193 (pm20) REVERT: G 28 TYR cc_start: 0.6555 (OUTLIER) cc_final: 0.3860 (p90) REVERT: G 32 TYR cc_start: 0.7413 (OUTLIER) cc_final: 0.6304 (m-80) REVERT: G 34 MET cc_start: 0.7753 (OUTLIER) cc_final: 0.7026 (tpt) REVERT: G 83 MET cc_start: 0.6651 (ptp) cc_final: 0.6303 (ptp) outliers start: 176 outliers final: 69 residues processed: 667 average time/residue: 0.6028 time to fit residues: 472.6852 Evaluate side-chains 569 residues out of total 3132 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 85 poor density : 484 time to evaluate : 0.997 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 18 LEU Chi-restraints excluded: chain A residue 19 THR Chi-restraints excluded: chain A residue 24 LEU Chi-restraints excluded: chain A residue 120 VAL Chi-restraints excluded: chain A residue 157 PHE Chi-restraints excluded: chain A residue 204 LYS Chi-restraints excluded: chain A residue 229 LEU Chi-restraints excluded: chain A residue 235 ILE Chi-restraints excluded: chain A residue 335 LEU Chi-restraints excluded: chain A residue 336 CYS Chi-restraints excluded: chain A residue 401 VAL Chi-restraints excluded: chain A residue 448 ASN Chi-restraints excluded: chain A residue 489 TYR Chi-restraints excluded: chain A residue 513 LEU Chi-restraints excluded: chain A residue 516 GLU Chi-restraints excluded: chain A residue 549 THR Chi-restraints excluded: chain A residue 581 THR Chi-restraints excluded: chain A residue 705 VAL Chi-restraints excluded: chain A residue 787 GLN Chi-restraints excluded: chain A residue 790 LYS Chi-restraints excluded: chain A residue 1072 GLU Chi-restraints excluded: chain B residue 61 ASN Chi-restraints excluded: chain B residue 126 VAL Chi-restraints excluded: chain B residue 127 VAL Chi-restraints excluded: chain B residue 131 CYS Chi-restraints excluded: chain B residue 271 GLN Chi-restraints excluded: chain B residue 393 THR Chi-restraints excluded: chain B residue 581 THR Chi-restraints excluded: chain B residue 586 ASP Chi-restraints excluded: chain B residue 588 THR Chi-restraints excluded: chain B residue 671 CYS Chi-restraints excluded: chain B residue 709 ASN Chi-restraints excluded: chain B residue 821 LEU Chi-restraints excluded: chain B residue 934 ILE Chi-restraints excluded: chain B residue 1136 THR Chi-restraints excluded: chain B residue 1141 LEU Chi-restraints excluded: chain C residue 101 ILE Chi-restraints excluded: chain C residue 127 VAL Chi-restraints excluded: chain C residue 131 CYS Chi-restraints excluded: chain C residue 210 VAL Chi-restraints excluded: chain C residue 212 GLU Chi-restraints excluded: chain C residue 335 LEU Chi-restraints excluded: chain C residue 338 PHE Chi-restraints excluded: chain C residue 346 ARG Chi-restraints excluded: chain C residue 347 PHE Chi-restraints excluded: chain C residue 374 PHE Chi-restraints excluded: chain C residue 392 PHE Chi-restraints excluded: chain C residue 403 ARG Chi-restraints excluded: chain C residue 423 TYR Chi-restraints excluded: chain C residue 425 LEU Chi-restraints excluded: chain C residue 434 ILE Chi-restraints excluded: chain C residue 462 LYS Chi-restraints excluded: chain C residue 465 GLU Chi-restraints excluded: chain C residue 488 CYS Chi-restraints excluded: chain C residue 519 HIS Chi-restraints excluded: chain C residue 534 VAL Chi-restraints excluded: chain C residue 538 CYS Chi-restraints excluded: chain C residue 709 ASN Chi-restraints excluded: chain C residue 850 ILE Chi-restraints excluded: chain C residue 931 ILE Chi-restraints excluded: chain C residue 947 LYS Chi-restraints excluded: chain C residue 990 GLU Chi-restraints excluded: chain C residue 1119 ASN Chi-restraints excluded: chain D residue 1 GLU Chi-restraints excluded: chain D residue 40 VAL Chi-restraints excluded: chain D residue 43 LYS Chi-restraints excluded: chain D residue 56 ARG Chi-restraints excluded: chain D residue 69 ILE Chi-restraints excluded: chain D residue 75 GLU Chi-restraints excluded: chain D residue 88 GLU Chi-restraints excluded: chain D residue 90 THR Chi-restraints excluded: chain D residue 113 LEU Chi-restraints excluded: chain E residue 2 VAL Chi-restraints excluded: chain E residue 5 VAL Chi-restraints excluded: chain E residue 6 GLU Chi-restraints excluded: chain E residue 31 ASP Chi-restraints excluded: chain E residue 37 VAL Chi-restraints excluded: chain E residue 71 ARG Chi-restraints excluded: chain E residue 99 TRP Chi-restraints excluded: chain F residue 95 CYS Chi-restraints excluded: chain F residue 110 GLN Chi-restraints excluded: chain G residue 28 TYR Chi-restraints excluded: chain G residue 32 TYR Chi-restraints excluded: chain G residue 34 MET Chi-restraints excluded: chain G residue 116 VAL Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 354 random chunks: chunk 350 optimal weight: 8.9990 chunk 148 optimal weight: 2.9990 chunk 216 optimal weight: 7.9990 chunk 192 optimal weight: 0.7980 chunk 251 optimal weight: 40.0000 chunk 102 optimal weight: 1.9990 chunk 15 optimal weight: 1.9990 chunk 58 optimal weight: 0.7980 chunk 261 optimal weight: 4.9990 chunk 277 optimal weight: 1.9990 chunk 190 optimal weight: 0.1980 overall best weight: 1.1584 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 66 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 448 ASN A 641 ASN A 658 ASN A 901 GLN ** B 394 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 542 ASN B 901 GLN B 907 ASN B 957 GLN B1010 GLN B1083 HIS C 30 ASN C 66 HIS ** C 239 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 354 ASN C 519 HIS C 564 GLN C 960 ASN ** C 992 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C1074 ASN C1119 ASN Total number of N/Q/H flips: 18 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4522 r_free = 0.4522 target = 0.202642 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 48)----------------| | r_work = 0.4250 r_free = 0.4250 target = 0.171460 restraints weight = 53155.658| |-----------------------------------------------------------------------------| r_work (start): 0.3641 rms_B_bonded: 2.53 r_work: 0.3524 rms_B_bonded: 2.24 restraints_weight: 0.5000 r_work: 0.3383 rms_B_bonded: 3.70 restraints_weight: 0.2500 r_work (final): 0.3383 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7848 moved from start: 0.2826 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.066 29091 Z= 0.187 Angle : 0.652 10.001 39687 Z= 0.326 Chirality : 0.047 0.238 4562 Planarity : 0.004 0.046 5055 Dihedral : 6.803 82.273 4718 Min Nonbonded Distance : 2.449 Molprobity Statistics. All-atom Clashscore : 8.45 Ramachandran Plot: Outliers : 0.09 % Allowed : 6.39 % Favored : 93.53 % Rotamer: Outliers : 5.48 % Allowed : 18.45 % Favored : 76.07 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.03 % 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: -2.30 (0.13), residues: 3522 helix: 0.81 (0.21), residues: 649 sheet: -1.34 (0.17), residues: 794 loop : -2.51 (0.12), residues: 2079 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.007 0.001 ARG B 983 TYR 0.023 0.001 TYR B1067 PHE 0.030 0.002 PHE C 541 TRP 0.035 0.002 TRP A 436 HIS 0.021 0.001 HIS C 519 Details of bonding type rmsd covalent geometry : bond 0.00431 (29010) covalent geometry : angle 0.63799 (39489) SS BOND : bond 0.00567 ( 45) SS BOND : angle 1.53430 ( 90) hydrogen bonds : bond 0.03795 ( 879) hydrogen bonds : angle 5.40809 ( 2409) link_NAG-ASN : bond 0.00486 ( 36) link_NAG-ASN : angle 2.32941 ( 108) *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7044 Ramachandran restraints generated. 3522 Oldfield, 0 Emsley, 3522 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7044 Ramachandran restraints generated. 3522 Oldfield, 0 Emsley, 3522 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 680 residues out of total 3132 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 169 poor density : 511 time to evaluate : 0.992 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 127 VAL cc_start: 0.8531 (t) cc_final: 0.8313 (m) REVERT: A 128 ILE cc_start: 0.8283 (mt) cc_final: 0.8043 (mp) REVERT: A 281 GLU cc_start: 0.7714 (pm20) cc_final: 0.7432 (pm20) REVERT: A 393 THR cc_start: 0.8858 (t) cc_final: 0.8210 (t) REVERT: A 394 ASN cc_start: 0.7254 (t0) cc_final: 0.6661 (m-40) REVERT: A 516 GLU cc_start: 0.7307 (OUTLIER) cc_final: 0.6502 (tm-30) REVERT: A 517 LEU cc_start: 0.8059 (OUTLIER) cc_final: 0.7641 (pp) REVERT: A 755 GLN cc_start: 0.8161 (mp10) cc_final: 0.7909 (mp10) REVERT: A 773 GLU cc_start: 0.7976 (tp30) cc_final: 0.7672 (tp30) REVERT: A 776 LYS cc_start: 0.8768 (ttpt) cc_final: 0.8496 (ttpp) REVERT: A 790 LYS cc_start: 0.8425 (OUTLIER) cc_final: 0.7975 (mmmm) REVERT: A 796 TYR cc_start: 0.8614 (t80) cc_final: 0.8289 (t80) REVERT: A 868 GLU cc_start: 0.8154 (mm-30) cc_final: 0.7888 (mm-30) REVERT: A 990 GLU cc_start: 0.8235 (OUTLIER) cc_final: 0.7863 (mp0) REVERT: A 1002 GLN cc_start: 0.8416 (tt0) cc_final: 0.8163 (tp40) REVERT: A 1107 ARG cc_start: 0.7913 (OUTLIER) cc_final: 0.7679 (mtt180) REVERT: A 1118 ASP cc_start: 0.8021 (t0) cc_final: 0.7778 (t70) REVERT: B 46 SER cc_start: 0.8900 (m) cc_final: 0.8683 (p) REVERT: B 52 GLN cc_start: 0.8024 (tm-30) cc_final: 0.7507 (tm-30) REVERT: B 186 ASN cc_start: 0.8105 (p0) cc_final: 0.7591 (p0) REVERT: B 237 ARG cc_start: 0.8503 (mtp180) cc_final: 0.8142 (mtp-110) REVERT: B 338 PHE cc_start: 0.8014 (OUTLIER) cc_final: 0.7695 (t80) REVERT: B 340 GLU cc_start: 0.7612 (tm-30) cc_final: 0.7065 (tm-30) REVERT: B 391 CYS cc_start: 0.6586 (m) cc_final: 0.6218 (m) REVERT: B 441 LEU cc_start: 0.8613 (mp) cc_final: 0.8396 (tt) REVERT: B 449 TYR cc_start: 0.7430 (m-80) cc_final: 0.7227 (m-80) REVERT: B 470 THR cc_start: 0.8417 (OUTLIER) cc_final: 0.8011 (t) REVERT: B 472 ILE cc_start: 0.8164 (tp) cc_final: 0.7951 (mm) REVERT: B 586 ASP cc_start: 0.7844 (OUTLIER) cc_final: 0.7595 (m-30) REVERT: B 762 GLN cc_start: 0.7763 (pp30) cc_final: 0.7391 (pp30) REVERT: B 947 LYS cc_start: 0.8566 (mtpp) cc_final: 0.8326 (mtmm) REVERT: B 1019 ARG cc_start: 0.8128 (ttp80) cc_final: 0.7925 (ttp80) REVERT: B 1041 ASP cc_start: 0.7752 (m-30) cc_final: 0.7533 (m-30) REVERT: B 1107 ARG cc_start: 0.7767 (mpt-90) cc_final: 0.7367 (mtt-85) REVERT: C 88 ASP cc_start: 0.7253 (m-30) cc_final: 0.7008 (m-30) REVERT: C 129 LYS cc_start: 0.7875 (mmtt) cc_final: 0.7378 (mmpt) REVERT: C 188 ARG cc_start: 0.8348 (ptp-170) cc_final: 0.7892 (mtp180) REVERT: C 218 GLN cc_start: 0.8386 (OUTLIER) cc_final: 0.8128 (mm-40) REVERT: C 239 GLN cc_start: 0.8186 (pt0) cc_final: 0.7894 (tt0) REVERT: C 321 GLN cc_start: 0.8528 (mm-40) cc_final: 0.8224 (mm110) REVERT: C 324 GLU cc_start: 0.7894 (mm-30) cc_final: 0.7659 (mm-30) REVERT: C 425 LEU cc_start: 0.6606 (OUTLIER) cc_final: 0.6319 (pp) REVERT: C 654 GLU cc_start: 0.7798 (mp0) cc_final: 0.7404 (pm20) REVERT: C 745 ASP cc_start: 0.7269 (m-30) cc_final: 0.6955 (OUTLIER) REVERT: C 773 GLU cc_start: 0.8032 (tt0) cc_final: 0.7785 (tm-30) REVERT: C 779 GLN cc_start: 0.8477 (mm-40) cc_final: 0.8150 (tm-30) REVERT: C 814 LYS cc_start: 0.8067 (mmtm) cc_final: 0.7523 (mppt) REVERT: C 918 GLU cc_start: 0.7952 (OUTLIER) cc_final: 0.7217 (mm-30) REVERT: C 950 ASP cc_start: 0.7896 (p0) cc_final: 0.7510 (p0) REVERT: C 957 GLN cc_start: 0.8061 (tt0) cc_final: 0.7576 (tt0) REVERT: C 1002 GLN cc_start: 0.8428 (tt0) cc_final: 0.8197 (tt0) REVERT: C 1107 ARG cc_start: 0.7836 (mpp80) cc_final: 0.7542 (mtt90) REVERT: D 33 GLU cc_start: 0.8065 (tm-30) cc_final: 0.7296 (tm-30) REVERT: D 34 MET cc_start: 0.8249 (ttm) cc_final: 0.8021 (ttm) REVERT: D 56 ARG cc_start: 0.8511 (OUTLIER) cc_final: 0.7243 (tpp80) REVERT: D 82 MET cc_start: 0.7126 (ppp) cc_final: 0.6421 (ppp) REVERT: E 3 GLN cc_start: 0.3862 (OUTLIER) cc_final: 0.3577 (tm-30) REVERT: E 31 ASP cc_start: 0.6591 (OUTLIER) cc_final: 0.6353 (p0) REVERT: E 92 MET cc_start: 0.4528 (tpp) cc_final: 0.4195 (tpp) REVERT: E 99 TRP cc_start: 0.5041 (OUTLIER) cc_final: 0.3726 (t60) REVERT: F 110 GLN cc_start: 0.3934 (OUTLIER) cc_final: 0.3429 (pm20) REVERT: G 28 TYR cc_start: 0.6552 (OUTLIER) cc_final: 0.3839 (p90) REVERT: G 32 TYR cc_start: 0.7504 (OUTLIER) cc_final: 0.6257 (m-80) REVERT: G 34 MET cc_start: 0.7908 (OUTLIER) cc_final: 0.7257 (tpt) REVERT: G 83 MET cc_start: 0.6891 (ptp) cc_final: 0.6445 (ptp) outliers start: 169 outliers final: 75 residues processed: 634 average time/residue: 0.6005 time to fit residues: 449.1060 Evaluate side-chains 567 residues out of total 3132 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 93 poor density : 474 time to evaluate : 0.715 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 18 LEU Chi-restraints excluded: chain A residue 19 THR Chi-restraints excluded: chain A residue 24 LEU Chi-restraints excluded: chain A residue 42 VAL Chi-restraints excluded: chain A residue 108 THR Chi-restraints excluded: chain A residue 126 VAL Chi-restraints excluded: chain A residue 177 MET Chi-restraints excluded: chain A residue 184 PHE Chi-restraints excluded: chain A residue 229 LEU Chi-restraints excluded: chain A residue 277 LEU Chi-restraints excluded: chain A residue 318 PHE Chi-restraints excluded: chain A residue 336 CYS Chi-restraints excluded: chain A residue 391 CYS Chi-restraints excluded: chain A residue 392 PHE Chi-restraints excluded: chain A residue 401 VAL Chi-restraints excluded: chain A residue 489 TYR Chi-restraints excluded: chain A residue 516 GLU Chi-restraints excluded: chain A residue 517 LEU Chi-restraints excluded: chain A residue 581 THR Chi-restraints excluded: chain A residue 705 VAL Chi-restraints excluded: chain A residue 719 THR Chi-restraints excluded: chain A residue 787 GLN Chi-restraints excluded: chain A residue 790 LYS Chi-restraints excluded: chain A residue 990 GLU Chi-restraints excluded: chain A residue 1107 ARG Chi-restraints excluded: chain B residue 61 ASN Chi-restraints excluded: chain B residue 126 VAL Chi-restraints excluded: chain B residue 127 VAL Chi-restraints excluded: chain B residue 267 VAL Chi-restraints excluded: chain B residue 338 PHE Chi-restraints excluded: chain B residue 393 THR Chi-restraints excluded: chain B residue 455 LEU Chi-restraints excluded: chain B residue 470 THR Chi-restraints excluded: chain B residue 581 THR Chi-restraints excluded: chain B residue 586 ASP Chi-restraints excluded: chain B residue 588 THR Chi-restraints excluded: chain B residue 671 CYS Chi-restraints excluded: chain B residue 709 ASN Chi-restraints excluded: chain B residue 821 LEU Chi-restraints excluded: chain B residue 934 ILE Chi-restraints excluded: chain B residue 1066 THR Chi-restraints excluded: chain B residue 1136 THR Chi-restraints excluded: chain C residue 41 LYS Chi-restraints excluded: chain C residue 127 VAL Chi-restraints excluded: chain C residue 131 CYS Chi-restraints excluded: chain C residue 210 VAL Chi-restraints excluded: chain C residue 212 GLU Chi-restraints excluded: chain C residue 218 GLN Chi-restraints excluded: chain C residue 267 VAL Chi-restraints excluded: chain C residue 335 LEU Chi-restraints excluded: chain C residue 346 ARG Chi-restraints excluded: chain C residue 347 PHE Chi-restraints excluded: chain C residue 392 PHE Chi-restraints excluded: chain C residue 423 TYR Chi-restraints excluded: chain C residue 425 LEU Chi-restraints excluded: chain C residue 434 ILE Chi-restraints excluded: chain C residue 462 LYS Chi-restraints excluded: chain C residue 465 GLU Chi-restraints excluded: chain C residue 488 CYS Chi-restraints excluded: chain C residue 534 VAL Chi-restraints excluded: chain C residue 538 CYS Chi-restraints excluded: chain C residue 546 LEU Chi-restraints excluded: chain C residue 590 CYS Chi-restraints excluded: chain C residue 709 ASN Chi-restraints excluded: chain C residue 850 ILE Chi-restraints excluded: chain C residue 918 GLU Chi-restraints excluded: chain C residue 931 ILE Chi-restraints excluded: chain C residue 937 SER Chi-restraints excluded: chain C residue 960 ASN Chi-restraints excluded: chain C residue 990 GLU Chi-restraints excluded: chain C residue 1136 THR Chi-restraints excluded: chain D residue 1 GLU Chi-restraints excluded: chain D residue 43 LYS Chi-restraints excluded: chain D residue 56 ARG Chi-restraints excluded: chain D residue 69 ILE Chi-restraints excluded: chain D residue 75 GLU Chi-restraints excluded: chain D residue 88 GLU Chi-restraints excluded: chain D residue 90 THR Chi-restraints excluded: chain D residue 113 LEU Chi-restraints excluded: chain E residue 2 VAL Chi-restraints excluded: chain E residue 3 GLN Chi-restraints excluded: chain E residue 6 GLU Chi-restraints excluded: chain E residue 31 ASP Chi-restraints excluded: chain E residue 37 VAL Chi-restraints excluded: chain E residue 71 ARG Chi-restraints excluded: chain E residue 99 TRP Chi-restraints excluded: chain F residue 95 CYS Chi-restraints excluded: chain F residue 110 GLN Chi-restraints excluded: chain G residue 28 TYR Chi-restraints excluded: chain G residue 32 TYR Chi-restraints excluded: chain G residue 34 MET Chi-restraints excluded: chain G residue 100 SER Chi-restraints excluded: chain G residue 116 VAL Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 354 random chunks: chunk 88 optimal weight: 1.9990 chunk 87 optimal weight: 0.7980 chunk 150 optimal weight: 2.9990 chunk 196 optimal weight: 0.8980 chunk 291 optimal weight: 2.9990 chunk 20 optimal weight: 4.9990 chunk 90 optimal weight: 0.7980 chunk 1 optimal weight: 0.9990 chunk 171 optimal weight: 3.9990 chunk 111 optimal weight: 3.9990 chunk 95 optimal weight: 1.9990 overall best weight: 1.0984 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 66 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 641 ASN A 658 ASN B 30 ASN B 394 ASN ** B 519 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 907 ASN ** B 935 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B1010 GLN C 30 ASN C 66 HIS C 121 ASN C 901 GLN C 960 ASN ** C 992 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 11 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4509 r_free = 0.4509 target = 0.201546 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 80)----------------| | r_work = 0.4234 r_free = 0.4234 target = 0.166339 restraints weight = 52905.205| |-----------------------------------------------------------------------------| r_work (start): 0.3672 rms_B_bonded: 3.71 r_work: 0.3552 rms_B_bonded: 3.18 restraints_weight: 0.5000 r_work: 0.3405 rms_B_bonded: 4.43 restraints_weight: 0.2500 r_work (final): 0.3405 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7959 moved from start: 0.3271 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.048 29091 Z= 0.177 Angle : 0.639 10.931 39687 Z= 0.318 Chirality : 0.046 0.408 4562 Planarity : 0.005 0.080 5055 Dihedral : 6.421 82.778 4702 Min Nonbonded Distance : 2.458 Molprobity Statistics. All-atom Clashscore : 8.17 Ramachandran Plot: Outliers : 0.06 % Allowed : 6.36 % Favored : 93.58 % Rotamer: Outliers : 5.84 % Allowed : 19.42 % Favored : 74.74 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.03 % 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: -2.03 (0.14), residues: 3522 helix: 0.86 (0.21), residues: 657 sheet: -1.16 (0.17), residues: 784 loop : -2.28 (0.13), residues: 2081 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.013 0.001 ARG B 983 TYR 0.022 0.001 TYR B1067 PHE 0.033 0.002 PHE C 541 TRP 0.037 0.002 TRP G 47 HIS 0.005 0.001 HIS B 66 Details of bonding type rmsd covalent geometry : bond 0.00409 (29010) covalent geometry : angle 0.62561 (39489) SS BOND : bond 0.00522 ( 45) SS BOND : angle 1.46815 ( 90) hydrogen bonds : bond 0.03634 ( 879) hydrogen bonds : angle 5.30492 ( 2409) link_NAG-ASN : bond 0.00543 ( 36) link_NAG-ASN : angle 2.24855 ( 108) *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7044 Ramachandran restraints generated. 3522 Oldfield, 0 Emsley, 3522 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7044 Ramachandran restraints generated. 3522 Oldfield, 0 Emsley, 3522 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 670 residues out of total 3132 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 180 poor density : 490 time to evaluate : 0.850 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 42 VAL cc_start: 0.8896 (OUTLIER) cc_final: 0.8682 (t) REVERT: A 117 LEU cc_start: 0.6655 (OUTLIER) cc_final: 0.6453 (tm) REVERT: A 127 VAL cc_start: 0.8526 (t) cc_final: 0.8222 (m) REVERT: A 128 ILE cc_start: 0.8317 (mt) cc_final: 0.8061 (mp) REVERT: A 129 LYS cc_start: 0.8470 (mmtt) cc_final: 0.7999 (tppp) REVERT: A 281 GLU cc_start: 0.7765 (pm20) cc_final: 0.7439 (pm20) REVERT: A 393 THR cc_start: 0.8651 (t) cc_final: 0.7720 (t) REVERT: A 394 ASN cc_start: 0.6521 (t0) cc_final: 0.5859 (m-40) REVERT: A 516 GLU cc_start: 0.6944 (OUTLIER) cc_final: 0.5798 (tm-30) REVERT: A 574 ASP cc_start: 0.8232 (t0) cc_final: 0.8020 (t0) REVERT: A 619 GLU cc_start: 0.6875 (OUTLIER) cc_final: 0.6616 (pp20) REVERT: A 755 GLN cc_start: 0.8192 (mp10) cc_final: 0.7934 (mp10) REVERT: A 773 GLU cc_start: 0.7923 (tp30) cc_final: 0.7578 (tp30) REVERT: A 776 LYS cc_start: 0.8832 (ttpt) cc_final: 0.8584 (ttpp) REVERT: A 780 GLU cc_start: 0.8103 (tp30) cc_final: 0.7533 (tp30) REVERT: A 790 LYS cc_start: 0.8396 (tptt) cc_final: 0.8021 (mmmm) REVERT: A 854 LYS cc_start: 0.8756 (tttm) cc_final: 0.8474 (ttmm) REVERT: A 868 GLU cc_start: 0.8192 (mm-30) cc_final: 0.7952 (mm-30) REVERT: A 990 GLU cc_start: 0.8285 (OUTLIER) cc_final: 0.7878 (mp0) REVERT: A 1002 GLN cc_start: 0.8421 (tt0) cc_final: 0.8172 (tp40) REVERT: A 1118 ASP cc_start: 0.8069 (t0) cc_final: 0.7831 (t70) REVERT: B 30 ASN cc_start: 0.8207 (t0) cc_final: 0.7921 (t0) REVERT: B 52 GLN cc_start: 0.8184 (tm-30) cc_final: 0.7685 (tm-30) REVERT: B 81 ASN cc_start: 0.8160 (OUTLIER) cc_final: 0.7924 (p0) REVERT: B 96 GLU cc_start: 0.7443 (pm20) cc_final: 0.7238 (pm20) REVERT: B 177 MET cc_start: 0.7407 (mpp) cc_final: 0.6971 (mpp) REVERT: B 186 ASN cc_start: 0.8150 (p0) cc_final: 0.7637 (p0) REVERT: B 224 GLU cc_start: 0.7544 (mm-30) cc_final: 0.7130 (mm-30) REVERT: B 237 ARG cc_start: 0.8605 (mtp180) cc_final: 0.8240 (mtp-110) REVERT: B 338 PHE cc_start: 0.8056 (OUTLIER) cc_final: 0.7760 (t80) REVERT: B 340 GLU cc_start: 0.7677 (tm-30) cc_final: 0.7058 (tm-30) REVERT: B 441 LEU cc_start: 0.8760 (mp) cc_final: 0.8522 (tt) REVERT: B 558 LYS cc_start: 0.8745 (mtmt) cc_final: 0.8502 (mtmt) REVERT: B 654 GLU cc_start: 0.7505 (mm-30) cc_final: 0.7216 (mp0) REVERT: B 702 GLU cc_start: 0.7368 (tp30) cc_final: 0.7087 (tp30) REVERT: B 752 LEU cc_start: 0.8465 (tp) cc_final: 0.8175 (tt) REVERT: B 762 GLN cc_start: 0.7706 (pp30) cc_final: 0.7349 (pp30) REVERT: B 808 ASP cc_start: 0.7860 (t0) cc_final: 0.7631 (t0) REVERT: B 947 LYS cc_start: 0.8552 (mtpp) cc_final: 0.8302 (mtmm) REVERT: B 973 ILE cc_start: 0.8401 (OUTLIER) cc_final: 0.8114 (pp) REVERT: B 979 ASP cc_start: 0.7314 (t0) cc_final: 0.7069 (t0) REVERT: B 983 ARG cc_start: 0.7773 (mtm110) cc_final: 0.7309 (mtm110) REVERT: B 1072 GLU cc_start: 0.8115 (pm20) cc_final: 0.7805 (mp0) REVERT: B 1091 ARG cc_start: 0.8563 (OUTLIER) cc_final: 0.7940 (ttp-110) REVERT: B 1107 ARG cc_start: 0.7881 (mpt-90) cc_final: 0.7602 (mtt-85) REVERT: C 88 ASP cc_start: 0.7395 (m-30) cc_final: 0.7141 (m-30) REVERT: C 129 LYS cc_start: 0.7880 (mmtt) cc_final: 0.7552 (mptt) REVERT: C 132 GLU cc_start: 0.6005 (OUTLIER) cc_final: 0.5477 (mp0) REVERT: C 218 GLN cc_start: 0.8391 (OUTLIER) cc_final: 0.8137 (mm-40) REVERT: C 237 ARG cc_start: 0.7873 (mtm-85) cc_final: 0.7592 (mtm110) REVERT: C 239 GLN cc_start: 0.8319 (pt0) cc_final: 0.7963 (tt0) REVERT: C 324 GLU cc_start: 0.7788 (mm-30) cc_final: 0.7467 (mm-30) REVERT: C 425 LEU cc_start: 0.6945 (OUTLIER) cc_final: 0.6665 (pp) REVERT: C 546 LEU cc_start: 0.8010 (OUTLIER) cc_final: 0.7555 (mt) REVERT: C 654 GLU cc_start: 0.7870 (mp0) cc_final: 0.7463 (pm20) REVERT: C 745 ASP cc_start: 0.7353 (m-30) cc_final: 0.7012 (OUTLIER) REVERT: C 779 GLN cc_start: 0.8517 (OUTLIER) cc_final: 0.8239 (tm-30) REVERT: C 814 LYS cc_start: 0.7926 (mmtm) cc_final: 0.7313 (mppt) REVERT: C 918 GLU cc_start: 0.7997 (OUTLIER) cc_final: 0.7229 (mm-30) REVERT: C 950 ASP cc_start: 0.7749 (p0) cc_final: 0.7382 (p0) REVERT: C 957 GLN cc_start: 0.8153 (tt0) cc_final: 0.7603 (tt0) REVERT: C 1002 GLN cc_start: 0.8501 (tt0) cc_final: 0.8293 (tt0) REVERT: C 1073 LYS cc_start: 0.8532 (mtpp) cc_final: 0.8281 (mtmm) REVERT: C 1107 ARG cc_start: 0.8029 (mpp80) cc_final: 0.7768 (mtt90) REVERT: D 46 GLU cc_start: 0.7867 (tm-30) cc_final: 0.7468 (tm-30) REVERT: D 82 MET cc_start: 0.7292 (ppp) cc_final: 0.6502 (ppp) REVERT: E 3 GLN cc_start: 0.5048 (OUTLIER) cc_final: 0.4843 (tm-30) REVERT: E 99 TRP cc_start: 0.4917 (OUTLIER) cc_final: 0.3726 (t60) REVERT: F 36 TRP cc_start: 0.5440 (t60) cc_final: 0.5088 (t60) REVERT: F 82 MET cc_start: 0.7565 (tpt) cc_final: 0.6195 (pp-130) REVERT: F 110 GLN cc_start: 0.4629 (OUTLIER) cc_final: 0.4231 (pm20) REVERT: G 28 TYR cc_start: 0.5867 (OUTLIER) cc_final: 0.3724 (p90) REVERT: G 32 TYR cc_start: 0.6454 (OUTLIER) cc_final: 0.5353 (m-80) REVERT: G 34 MET cc_start: 0.7398 (OUTLIER) cc_final: 0.6901 (tpt) REVERT: G 47 TRP cc_start: 0.7990 (t60) cc_final: 0.7666 (t60) REVERT: G 83 MET cc_start: 0.6941 (ptp) cc_final: 0.6395 (ptp) outliers start: 180 outliers final: 90 residues processed: 629 average time/residue: 0.5957 time to fit residues: 441.9720 Evaluate side-chains 587 residues out of total 3132 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 110 poor density : 477 time to evaluate : 0.892 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 18 LEU Chi-restraints excluded: chain A residue 19 THR Chi-restraints excluded: chain A residue 42 VAL Chi-restraints excluded: chain A residue 108 THR Chi-restraints excluded: chain A residue 117 LEU Chi-restraints excluded: chain A residue 126 VAL Chi-restraints excluded: chain A residue 177 MET Chi-restraints excluded: chain A residue 184 PHE Chi-restraints excluded: chain A residue 229 LEU Chi-restraints excluded: chain A residue 318 PHE Chi-restraints excluded: chain A residue 336 CYS Chi-restraints excluded: chain A residue 391 CYS Chi-restraints excluded: chain A residue 392 PHE Chi-restraints excluded: chain A residue 401 VAL Chi-restraints excluded: chain A residue 489 TYR Chi-restraints excluded: chain A residue 516 GLU Chi-restraints excluded: chain A residue 531 THR Chi-restraints excluded: chain A residue 581 THR Chi-restraints excluded: chain A residue 619 GLU Chi-restraints excluded: chain A residue 705 VAL Chi-restraints excluded: chain A residue 787 GLN Chi-restraints excluded: chain A residue 965 GLN Chi-restraints excluded: chain A residue 990 GLU Chi-restraints excluded: chain A residue 1072 GLU Chi-restraints excluded: chain B residue 41 LYS Chi-restraints excluded: chain B residue 61 ASN Chi-restraints excluded: chain B residue 81 ASN Chi-restraints excluded: chain B residue 126 VAL Chi-restraints excluded: chain B residue 127 VAL Chi-restraints excluded: chain B residue 157 PHE Chi-restraints excluded: chain B residue 208 ILE Chi-restraints excluded: chain B residue 267 VAL Chi-restraints excluded: chain B residue 304 LYS Chi-restraints excluded: chain B residue 318 PHE Chi-restraints excluded: chain B residue 338 PHE Chi-restraints excluded: chain B residue 367 VAL Chi-restraints excluded: chain B residue 393 THR Chi-restraints excluded: chain B residue 394 ASN Chi-restraints excluded: chain B residue 455 LEU Chi-restraints excluded: chain B residue 581 THR Chi-restraints excluded: chain B residue 671 CYS Chi-restraints excluded: chain B residue 709 ASN Chi-restraints excluded: chain B residue 821 LEU Chi-restraints excluded: chain B residue 934 ILE Chi-restraints excluded: chain B residue 957 GLN Chi-restraints excluded: chain B residue 973 ILE Chi-restraints excluded: chain B residue 1066 THR Chi-restraints excluded: chain B residue 1091 ARG Chi-restraints excluded: chain C residue 41 LYS Chi-restraints excluded: chain C residue 108 THR Chi-restraints excluded: chain C residue 126 VAL Chi-restraints excluded: chain C residue 127 VAL Chi-restraints excluded: chain C residue 131 CYS Chi-restraints excluded: chain C residue 132 GLU Chi-restraints excluded: chain C residue 173 GLN Chi-restraints excluded: chain C residue 187 LEU Chi-restraints excluded: chain C residue 210 VAL Chi-restraints excluded: chain C residue 212 GLU Chi-restraints excluded: chain C residue 218 GLN Chi-restraints excluded: chain C residue 335 LEU Chi-restraints excluded: chain C residue 346 ARG Chi-restraints excluded: chain C residue 347 PHE Chi-restraints excluded: chain C residue 368 LEU Chi-restraints excluded: chain C residue 392 PHE Chi-restraints excluded: chain C residue 423 TYR Chi-restraints excluded: chain C residue 425 LEU Chi-restraints excluded: chain C residue 436 TRP Chi-restraints excluded: chain C residue 462 LYS Chi-restraints excluded: chain C residue 465 GLU Chi-restraints excluded: chain C residue 488 CYS Chi-restraints excluded: chain C residue 519 HIS Chi-restraints excluded: chain C residue 538 CYS Chi-restraints excluded: chain C residue 546 LEU Chi-restraints excluded: chain C residue 581 THR Chi-restraints excluded: chain C residue 590 CYS Chi-restraints excluded: chain C residue 615 VAL Chi-restraints excluded: chain C residue 709 ASN Chi-restraints excluded: chain C residue 779 GLN Chi-restraints excluded: chain C residue 850 ILE Chi-restraints excluded: chain C residue 918 GLU Chi-restraints excluded: chain C residue 931 ILE Chi-restraints excluded: chain C residue 937 SER Chi-restraints excluded: chain C residue 960 ASN Chi-restraints excluded: chain C residue 963 VAL Chi-restraints excluded: chain C residue 973 ILE Chi-restraints excluded: chain C residue 994 ASP Chi-restraints excluded: chain C residue 1136 THR Chi-restraints excluded: chain D residue 1 GLU Chi-restraints excluded: chain D residue 22 CYS Chi-restraints excluded: chain D residue 35 SER Chi-restraints excluded: chain D residue 43 LYS Chi-restraints excluded: chain D residue 48 ILE Chi-restraints excluded: chain D residue 69 ILE Chi-restraints excluded: chain D residue 88 GLU Chi-restraints excluded: chain D residue 90 THR Chi-restraints excluded: chain D residue 113 LEU Chi-restraints excluded: chain E residue 2 VAL Chi-restraints excluded: chain E residue 3 GLN Chi-restraints excluded: chain E residue 6 GLU Chi-restraints excluded: chain E residue 37 VAL Chi-restraints excluded: chain E residue 71 ARG Chi-restraints excluded: chain E residue 77 MET Chi-restraints excluded: chain E residue 99 TRP Chi-restraints excluded: chain F residue 95 CYS Chi-restraints excluded: chain F residue 110 GLN Chi-restraints excluded: chain G residue 28 TYR Chi-restraints excluded: chain G residue 32 TYR Chi-restraints excluded: chain G residue 34 MET Chi-restraints excluded: chain G residue 100 SER Chi-restraints excluded: chain G residue 116 VAL Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 354 random chunks: chunk 201 optimal weight: 4.9990 chunk 294 optimal weight: 0.9980 chunk 98 optimal weight: 1.9990 chunk 341 optimal weight: 20.0000 chunk 206 optimal weight: 20.0000 chunk 265 optimal weight: 0.3980 chunk 300 optimal weight: 2.9990 chunk 221 optimal weight: 1.9990 chunk 162 optimal weight: 0.2980 chunk 314 optimal weight: 0.6980 chunk 217 optimal weight: 5.9990 overall best weight: 0.8782 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 66 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 580 GLN A 641 ASN ** A1088 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 394 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 519 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 907 ASN B 913 GLN B 935 GLN B1010 GLN C 66 HIS C 564 GLN C 762 GLN C 960 ASN ** C 992 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 10 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4507 r_free = 0.4507 target = 0.201323 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 97)----------------| | r_work = 0.4229 r_free = 0.4229 target = 0.166101 restraints weight = 52867.515| |-----------------------------------------------------------------------------| r_work (start): 0.3680 rms_B_bonded: 4.07 r_work: 0.3550 rms_B_bonded: 3.87 restraints_weight: 0.5000 r_work: 0.3392 rms_B_bonded: 4.73 restraints_weight: 0.2500 r_work (final): 0.3392 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7999 moved from start: 0.3458 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.059 29091 Z= 0.154 Angle : 0.631 14.503 39687 Z= 0.314 Chirality : 0.046 0.220 4562 Planarity : 0.004 0.072 5055 Dihedral : 6.185 82.740 4692 Min Nonbonded Distance : 2.432 Molprobity Statistics. All-atom Clashscore : 8.08 Ramachandran Plot: Outliers : 0.03 % Allowed : 6.56 % Favored : 93.41 % Rotamer: Outliers : 5.77 % Allowed : 19.75 % Favored : 74.48 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.03 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -1.84 (0.14), residues: 3522 helix: 0.90 (0.21), residues: 670 sheet: -1.02 (0.18), residues: 785 loop : -2.13 (0.13), residues: 2067 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.010 0.001 ARG B 466 TYR 0.021 0.001 TYR B1067 PHE 0.035 0.002 PHE C 541 TRP 0.020 0.001 TRP A 436 HIS 0.003 0.001 HIS B1088 Details of bonding type rmsd covalent geometry : bond 0.00361 (29010) covalent geometry : angle 0.61848 (39489) SS BOND : bond 0.00374 ( 45) SS BOND : angle 1.35853 ( 90) hydrogen bonds : bond 0.03478 ( 879) hydrogen bonds : angle 5.22413 ( 2409) link_NAG-ASN : bond 0.00357 ( 36) link_NAG-ASN : angle 2.20505 ( 108) *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7044 Ramachandran restraints generated. 3522 Oldfield, 0 Emsley, 3522 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7044 Ramachandran restraints generated. 3522 Oldfield, 0 Emsley, 3522 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 664 residues out of total 3132 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 178 poor density : 486 time to evaluate : 0.982 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 127 VAL cc_start: 0.8510 (t) cc_final: 0.8248 (m) REVERT: A 128 ILE cc_start: 0.8293 (mt) cc_final: 0.8031 (mp) REVERT: A 129 LYS cc_start: 0.8421 (mmtt) cc_final: 0.7977 (tppp) REVERT: A 224 GLU cc_start: 0.8019 (mt-10) cc_final: 0.7798 (mt-10) REVERT: A 281 GLU cc_start: 0.7792 (pm20) cc_final: 0.7456 (pm20) REVERT: A 393 THR cc_start: 0.8729 (t) cc_final: 0.8096 (t) REVERT: A 394 ASN cc_start: 0.6789 (t0) cc_final: 0.6199 (m-40) REVERT: A 516 GLU cc_start: 0.7137 (OUTLIER) cc_final: 0.6333 (tm-30) REVERT: A 574 ASP cc_start: 0.8252 (t0) cc_final: 0.7906 (t0) REVERT: A 619 GLU cc_start: 0.6966 (OUTLIER) cc_final: 0.6711 (pp20) REVERT: A 755 GLN cc_start: 0.8219 (mp10) cc_final: 0.7942 (mp10) REVERT: A 773 GLU cc_start: 0.7952 (tp30) cc_final: 0.7545 (tp30) REVERT: A 776 LYS cc_start: 0.8822 (ttpt) cc_final: 0.8578 (ttpp) REVERT: A 780 GLU cc_start: 0.8120 (tp30) cc_final: 0.7535 (tp30) REVERT: A 790 LYS cc_start: 0.8391 (tptt) cc_final: 0.8005 (mmmm) REVERT: A 854 LYS cc_start: 0.8758 (tttm) cc_final: 0.8455 (ttmm) REVERT: A 868 GLU cc_start: 0.8230 (mm-30) cc_final: 0.7994 (mm-30) REVERT: A 990 GLU cc_start: 0.8299 (OUTLIER) cc_final: 0.7876 (mp0) REVERT: A 1002 GLN cc_start: 0.8452 (tt0) cc_final: 0.8208 (tp40) REVERT: A 1091 ARG cc_start: 0.8520 (ttm-80) cc_final: 0.8309 (mtm-85) REVERT: B 30 ASN cc_start: 0.8256 (t0) cc_final: 0.7960 (t0) REVERT: B 52 GLN cc_start: 0.8233 (tm-30) cc_final: 0.7720 (tm-30) REVERT: B 177 MET cc_start: 0.7344 (mpp) cc_final: 0.6884 (mpp) REVERT: B 186 ASN cc_start: 0.8134 (p0) cc_final: 0.7256 (p0) REVERT: B 224 GLU cc_start: 0.7583 (mm-30) cc_final: 0.7227 (mm-30) REVERT: B 237 ARG cc_start: 0.8588 (mtp180) cc_final: 0.8293 (mtp-110) REVERT: B 340 GLU cc_start: 0.7693 (tm-30) cc_final: 0.7091 (tm-30) REVERT: B 364 ASP cc_start: 0.8415 (t0) cc_final: 0.8200 (t0) REVERT: B 441 LEU cc_start: 0.8878 (mp) cc_final: 0.8638 (tt) REVERT: B 558 LYS cc_start: 0.8765 (mtmt) cc_final: 0.8534 (mtmt) REVERT: B 654 GLU cc_start: 0.7502 (mm-30) cc_final: 0.7190 (mp0) REVERT: B 702 GLU cc_start: 0.7418 (tp30) cc_final: 0.7156 (tp30) REVERT: B 725 GLU cc_start: 0.8052 (tt0) cc_final: 0.7848 (tt0) REVERT: B 752 LEU cc_start: 0.8449 (tp) cc_final: 0.8174 (tt) REVERT: B 762 GLN cc_start: 0.7703 (pp30) cc_final: 0.7369 (pp30) REVERT: B 808 ASP cc_start: 0.7882 (t0) cc_final: 0.7617 (t0) REVERT: B 947 LYS cc_start: 0.8516 (mtpp) cc_final: 0.8256 (mtmm) REVERT: B 973 ILE cc_start: 0.8327 (OUTLIER) cc_final: 0.8077 (pp) REVERT: B 979 ASP cc_start: 0.7337 (t0) cc_final: 0.7095 (t0) REVERT: B 983 ARG cc_start: 0.7755 (mtm110) cc_final: 0.7285 (mtm110) REVERT: B 1091 ARG cc_start: 0.8578 (OUTLIER) cc_final: 0.7948 (ttp-110) REVERT: B 1107 ARG cc_start: 0.7902 (mpt-90) cc_final: 0.7610 (mtt-85) REVERT: B 1141 LEU cc_start: 0.8068 (tm) cc_final: 0.7572 (tm) REVERT: C 53 ASP cc_start: 0.8032 (t0) cc_final: 0.7830 (t70) REVERT: C 88 ASP cc_start: 0.7384 (m-30) cc_final: 0.7160 (m-30) REVERT: C 129 LYS cc_start: 0.7926 (mmtt) cc_final: 0.7547 (mmtt) REVERT: C 170 TYR cc_start: 0.7546 (t80) cc_final: 0.7219 (t80) REVERT: C 188 ARG cc_start: 0.8145 (OUTLIER) cc_final: 0.7746 (mtp180) REVERT: C 239 GLN cc_start: 0.8330 (pt0) cc_final: 0.7993 (tt0) REVERT: C 320 VAL cc_start: 0.8816 (OUTLIER) cc_final: 0.8504 (m) REVERT: C 321 GLN cc_start: 0.8467 (mm-40) cc_final: 0.8141 (mm110) REVERT: C 324 GLU cc_start: 0.7817 (mm-30) cc_final: 0.7499 (mm-30) REVERT: C 332 ILE cc_start: 0.7391 (OUTLIER) cc_final: 0.7163 (mt) REVERT: C 425 LEU cc_start: 0.7024 (OUTLIER) cc_final: 0.6739 (pp) REVERT: C 546 LEU cc_start: 0.7971 (OUTLIER) cc_final: 0.7490 (mt) REVERT: C 654 GLU cc_start: 0.7907 (mp0) cc_final: 0.7495 (pm20) REVERT: C 745 ASP cc_start: 0.7270 (m-30) cc_final: 0.6919 (OUTLIER) REVERT: C 754 LEU cc_start: 0.7690 (OUTLIER) cc_final: 0.7455 (mm) REVERT: C 779 GLN cc_start: 0.8516 (OUTLIER) cc_final: 0.8238 (tm-30) REVERT: C 814 LYS cc_start: 0.7896 (mmtm) cc_final: 0.7307 (mppt) REVERT: C 918 GLU cc_start: 0.7997 (OUTLIER) cc_final: 0.7264 (mm-30) REVERT: C 950 ASP cc_start: 0.7743 (p0) cc_final: 0.7415 (p0) REVERT: C 957 GLN cc_start: 0.8152 (tt0) cc_final: 0.7600 (tt0) REVERT: C 990 GLU cc_start: 0.7743 (OUTLIER) cc_final: 0.7301 (mp0) REVERT: C 1002 GLN cc_start: 0.8518 (tt0) cc_final: 0.8313 (tt0) REVERT: C 1073 LYS cc_start: 0.8562 (mtpp) cc_final: 0.8328 (mtpp) REVERT: C 1107 ARG cc_start: 0.8065 (mpp80) cc_final: 0.7817 (mtt90) REVERT: D 35 SER cc_start: 0.8498 (OUTLIER) cc_final: 0.8206 (t) REVERT: D 46 GLU cc_start: 0.7857 (tm-30) cc_final: 0.7396 (tm-30) REVERT: D 82 MET cc_start: 0.7276 (ppp) cc_final: 0.6452 (ppp) REVERT: E 99 TRP cc_start: 0.4813 (OUTLIER) cc_final: 0.3669 (t60) REVERT: F 36 TRP cc_start: 0.5327 (t60) cc_final: 0.4987 (t60) REVERT: F 82 MET cc_start: 0.7478 (tpt) cc_final: 0.6149 (pp-130) REVERT: F 110 GLN cc_start: 0.4680 (OUTLIER) cc_final: 0.4286 (pm20) REVERT: G 28 TYR cc_start: 0.5734 (OUTLIER) cc_final: 0.3627 (p90) REVERT: G 32 TYR cc_start: 0.6374 (OUTLIER) cc_final: 0.5334 (m-80) REVERT: G 34 MET cc_start: 0.7585 (OUTLIER) cc_final: 0.6864 (tpt) REVERT: G 83 MET cc_start: 0.6862 (ptp) cc_final: 0.6372 (ptp) outliers start: 178 outliers final: 95 residues processed: 625 average time/residue: 0.5925 time to fit residues: 436.4578 Evaluate side-chains 578 residues out of total 3132 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 114 poor density : 464 time to evaluate : 0.912 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 18 LEU Chi-restraints excluded: chain A residue 19 THR Chi-restraints excluded: chain A residue 108 THR Chi-restraints excluded: chain A residue 117 LEU Chi-restraints excluded: chain A residue 126 VAL Chi-restraints excluded: chain A residue 132 GLU Chi-restraints excluded: chain A residue 157 PHE Chi-restraints excluded: chain A residue 177 MET Chi-restraints excluded: chain A residue 184 PHE Chi-restraints excluded: chain A residue 229 LEU Chi-restraints excluded: chain A residue 318 PHE Chi-restraints excluded: chain A residue 336 CYS Chi-restraints excluded: chain A residue 391 CYS Chi-restraints excluded: chain A residue 392 PHE Chi-restraints excluded: chain A residue 401 VAL Chi-restraints excluded: chain A residue 492 LEU Chi-restraints excluded: chain A residue 516 GLU Chi-restraints excluded: chain A residue 576 VAL Chi-restraints excluded: chain A residue 581 THR Chi-restraints excluded: chain A residue 590 CYS Chi-restraints excluded: chain A residue 619 GLU Chi-restraints excluded: chain A residue 705 VAL Chi-restraints excluded: chain A residue 787 GLN Chi-restraints excluded: chain A residue 990 GLU Chi-restraints excluded: chain A residue 1072 GLU Chi-restraints excluded: chain B residue 29 THR Chi-restraints excluded: chain B residue 36 VAL Chi-restraints excluded: chain B residue 45 SER Chi-restraints excluded: chain B residue 61 ASN Chi-restraints excluded: chain B residue 126 VAL Chi-restraints excluded: chain B residue 127 VAL Chi-restraints excluded: chain B residue 131 CYS Chi-restraints excluded: chain B residue 157 PHE Chi-restraints excluded: chain B residue 208 ILE Chi-restraints excluded: chain B residue 267 VAL Chi-restraints excluded: chain B residue 271 GLN Chi-restraints excluded: chain B residue 318 PHE Chi-restraints excluded: chain B residue 367 VAL Chi-restraints excluded: chain B residue 393 THR Chi-restraints excluded: chain B residue 455 LEU Chi-restraints excluded: chain B residue 465 GLU Chi-restraints excluded: chain B residue 581 THR Chi-restraints excluded: chain B residue 617 CYS Chi-restraints excluded: chain B residue 671 CYS Chi-restraints excluded: chain B residue 709 ASN Chi-restraints excluded: chain B residue 821 LEU Chi-restraints excluded: chain B residue 878 LEU Chi-restraints excluded: chain B residue 934 ILE Chi-restraints excluded: chain B residue 957 GLN Chi-restraints excluded: chain B residue 969 LYS Chi-restraints excluded: chain B residue 973 ILE Chi-restraints excluded: chain B residue 1066 THR Chi-restraints excluded: chain B residue 1091 ARG Chi-restraints excluded: chain B residue 1100 THR Chi-restraints excluded: chain C residue 41 LYS Chi-restraints excluded: chain C residue 126 VAL Chi-restraints excluded: chain C residue 127 VAL Chi-restraints excluded: chain C residue 131 CYS Chi-restraints excluded: chain C residue 173 GLN Chi-restraints excluded: chain C residue 187 LEU Chi-restraints excluded: chain C residue 188 ARG Chi-restraints excluded: chain C residue 210 VAL Chi-restraints excluded: chain C residue 212 GLU Chi-restraints excluded: chain C residue 281 GLU Chi-restraints excluded: chain C residue 320 VAL Chi-restraints excluded: chain C residue 332 ILE Chi-restraints excluded: chain C residue 335 LEU Chi-restraints excluded: chain C residue 346 ARG Chi-restraints excluded: chain C residue 347 PHE Chi-restraints excluded: chain C residue 392 PHE Chi-restraints excluded: chain C residue 403 ARG Chi-restraints excluded: chain C residue 423 TYR Chi-restraints excluded: chain C residue 425 LEU Chi-restraints excluded: chain C residue 436 TRP Chi-restraints excluded: chain C residue 465 GLU Chi-restraints excluded: chain C residue 488 CYS Chi-restraints excluded: chain C residue 538 CYS Chi-restraints excluded: chain C residue 546 LEU Chi-restraints excluded: chain C residue 581 THR Chi-restraints excluded: chain C residue 590 CYS Chi-restraints excluded: chain C residue 599 THR Chi-restraints excluded: chain C residue 645 THR Chi-restraints excluded: chain C residue 709 ASN Chi-restraints excluded: chain C residue 724 THR Chi-restraints excluded: chain C residue 754 LEU Chi-restraints excluded: chain C residue 779 GLN Chi-restraints excluded: chain C residue 850 ILE Chi-restraints excluded: chain C residue 918 GLU Chi-restraints excluded: chain C residue 931 ILE Chi-restraints excluded: chain C residue 963 VAL Chi-restraints excluded: chain C residue 973 ILE Chi-restraints excluded: chain C residue 990 GLU Chi-restraints excluded: chain C residue 994 ASP Chi-restraints excluded: chain C residue 1136 THR Chi-restraints excluded: chain D residue 1 GLU Chi-restraints excluded: chain D residue 22 CYS Chi-restraints excluded: chain D residue 35 SER Chi-restraints excluded: chain D residue 48 ILE Chi-restraints excluded: chain D residue 69 ILE Chi-restraints excluded: chain D residue 88 GLU Chi-restraints excluded: chain D residue 90 THR Chi-restraints excluded: chain D residue 113 LEU Chi-restraints excluded: chain E residue 2 VAL Chi-restraints excluded: chain E residue 6 GLU Chi-restraints excluded: chain E residue 37 VAL Chi-restraints excluded: chain E residue 71 ARG Chi-restraints excluded: chain E residue 99 TRP Chi-restraints excluded: chain F residue 95 CYS Chi-restraints excluded: chain F residue 110 GLN Chi-restraints excluded: chain G residue 28 TYR Chi-restraints excluded: chain G residue 32 TYR Chi-restraints excluded: chain G residue 34 MET Chi-restraints excluded: chain G residue 100 SER Chi-restraints excluded: chain G residue 116 VAL Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 354 random chunks: chunk 65 optimal weight: 0.8980 chunk 251 optimal weight: 50.0000 chunk 151 optimal weight: 0.9990 chunk 217 optimal weight: 2.9990 chunk 261 optimal weight: 0.9980 chunk 44 optimal weight: 6.9990 chunk 311 optimal weight: 6.9990 chunk 314 optimal weight: 0.0970 chunk 107 optimal weight: 1.9990 chunk 25 optimal weight: 2.9990 chunk 262 optimal weight: 0.9990 overall best weight: 0.7982 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 66 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 580 GLN A 641 ASN A 901 GLN ** A1088 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 394 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 519 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 955 ASN B1010 GLN C 30 ASN C 66 HIS ** C 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 271 GLN C 564 GLN ** C 992 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 9 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4170 r_free = 0.4170 target = 0.168712 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 35)----------------| | r_work = 0.3659 r_free = 0.3659 target = 0.129600 restraints weight = 46673.936| |-----------------------------------------------------------------------------| r_work (start): 0.3565 rms_B_bonded: 2.66 r_work: 0.3425 rms_B_bonded: 2.91 restraints_weight: 0.5000 r_work: 0.3258 rms_B_bonded: 4.88 restraints_weight: 0.2500 r_work (final): 0.3258 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7955 moved from start: 0.3618 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.053 29091 Z= 0.148 Angle : 0.638 14.179 39687 Z= 0.316 Chirality : 0.045 0.200 4562 Planarity : 0.004 0.067 5055 Dihedral : 6.056 80.261 4684 Min Nonbonded Distance : 2.429 Molprobity Statistics. All-atom Clashscore : 8.11 Ramachandran Plot: Outliers : 0.03 % Allowed : 6.56 % Favored : 93.41 % Rotamer: Outliers : 5.35 % Allowed : 20.62 % Favored : 74.03 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -1.69 (0.14), residues: 3522 helix: 0.93 (0.21), residues: 681 sheet: -0.86 (0.18), residues: 768 loop : -2.03 (0.13), residues: 2073 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.013 0.001 ARG B 466 TYR 0.020 0.001 TYR B1067 PHE 0.038 0.001 PHE C 541 TRP 0.042 0.002 TRP A 436 HIS 0.003 0.001 HIS B1088 Details of bonding type rmsd covalent geometry : bond 0.00347 (29010) covalent geometry : angle 0.62561 (39489) SS BOND : bond 0.00352 ( 45) SS BOND : angle 1.38147 ( 90) hydrogen bonds : bond 0.03390 ( 879) hydrogen bonds : angle 5.16856 ( 2409) link_NAG-ASN : bond 0.00351 ( 36) link_NAG-ASN : angle 2.21495 ( 108) *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7044 Ramachandran restraints generated. 3522 Oldfield, 0 Emsley, 3522 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7044 Ramachandran restraints generated. 3522 Oldfield, 0 Emsley, 3522 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 650 residues out of total 3132 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 165 poor density : 485 time to evaluate : 1.060 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 127 VAL cc_start: 0.8576 (t) cc_final: 0.8358 (m) REVERT: A 128 ILE cc_start: 0.8401 (mt) cc_final: 0.8196 (mp) REVERT: A 129 LYS cc_start: 0.8592 (mmtt) cc_final: 0.8209 (tppp) REVERT: A 281 GLU cc_start: 0.7949 (pm20) cc_final: 0.7616 (pm20) REVERT: A 393 THR cc_start: 0.8888 (t) cc_final: 0.8440 (t) REVERT: A 394 ASN cc_start: 0.7428 (t0) cc_final: 0.6815 (m-40) REVERT: A 516 GLU cc_start: 0.7776 (OUTLIER) cc_final: 0.7098 (tm-30) REVERT: A 574 ASP cc_start: 0.8462 (t0) cc_final: 0.8105 (t0) REVERT: A 619 GLU cc_start: 0.7059 (OUTLIER) cc_final: 0.6751 (pp20) REVERT: A 755 GLN cc_start: 0.8370 (mp10) cc_final: 0.8096 (mp10) REVERT: A 773 GLU cc_start: 0.8179 (tp30) cc_final: 0.7712 (tp30) REVERT: A 776 LYS cc_start: 0.8844 (ttpt) cc_final: 0.8582 (ttpp) REVERT: A 780 GLU cc_start: 0.8479 (tp30) cc_final: 0.7851 (tp30) REVERT: A 790 LYS cc_start: 0.8477 (tptt) cc_final: 0.8197 (mmmm) REVERT: A 854 LYS cc_start: 0.8818 (tttm) cc_final: 0.8513 (ttmm) REVERT: A 868 GLU cc_start: 0.8287 (mm-30) cc_final: 0.8003 (mm-30) REVERT: A 990 GLU cc_start: 0.8315 (OUTLIER) cc_final: 0.7910 (mp0) REVERT: A 1002 GLN cc_start: 0.8612 (tt0) cc_final: 0.8403 (tp40) REVERT: A 1091 ARG cc_start: 0.8578 (ttm-80) cc_final: 0.8377 (mtm-85) REVERT: B 30 ASN cc_start: 0.8351 (t0) cc_final: 0.7991 (t0) REVERT: B 52 GLN cc_start: 0.8360 (tm-30) cc_final: 0.7873 (tm-30) REVERT: B 81 ASN cc_start: 0.8303 (OUTLIER) cc_final: 0.8034 (p0) REVERT: B 177 MET cc_start: 0.7345 (mpp) cc_final: 0.6987 (mpp) REVERT: B 186 ASN cc_start: 0.8162 (p0) cc_final: 0.7306 (p0) REVERT: B 224 GLU cc_start: 0.7805 (mm-30) cc_final: 0.7439 (mm-30) REVERT: B 237 ARG cc_start: 0.8672 (mtp180) cc_final: 0.8412 (mtp-110) REVERT: B 304 LYS cc_start: 0.8907 (OUTLIER) cc_final: 0.8704 (tppp) REVERT: B 340 GLU cc_start: 0.7857 (tm-30) cc_final: 0.7275 (tm-30) REVERT: B 378 LYS cc_start: 0.8484 (mmmm) cc_final: 0.8244 (mtpp) REVERT: B 393 THR cc_start: 0.7642 (OUTLIER) cc_final: 0.7256 (p) REVERT: B 558 LYS cc_start: 0.8840 (mtmt) cc_final: 0.8627 (mtmt) REVERT: B 654 GLU cc_start: 0.7779 (mm-30) cc_final: 0.7440 (mp0) REVERT: B 725 GLU cc_start: 0.8226 (tt0) cc_final: 0.7997 (tt0) REVERT: B 752 LEU cc_start: 0.8539 (tp) cc_final: 0.8235 (tt) REVERT: B 773 GLU cc_start: 0.8042 (tt0) cc_final: 0.7641 (tm-30) REVERT: B 780 GLU cc_start: 0.8037 (pp20) cc_final: 0.7323 (pm20) REVERT: B 808 ASP cc_start: 0.7953 (t0) cc_final: 0.7684 (t0) REVERT: B 947 LYS cc_start: 0.8626 (mtpp) cc_final: 0.8331 (mtmm) REVERT: B 973 ILE cc_start: 0.8275 (OUTLIER) cc_final: 0.8009 (pp) REVERT: B 979 ASP cc_start: 0.7526 (t0) cc_final: 0.7297 (t0) REVERT: B 983 ARG cc_start: 0.7971 (mtm110) cc_final: 0.7570 (mtm110) REVERT: B 995 ARG cc_start: 0.8603 (ttp80) cc_final: 0.8380 (ttp80) REVERT: B 1091 ARG cc_start: 0.8647 (OUTLIER) cc_final: 0.8044 (ttp-110) REVERT: B 1107 ARG cc_start: 0.8026 (mpt-90) cc_final: 0.7708 (mtt-85) REVERT: B 1141 LEU cc_start: 0.8009 (tm) cc_final: 0.7733 (tm) REVERT: C 129 LYS cc_start: 0.8027 (mmtt) cc_final: 0.7724 (mptp) REVERT: C 170 TYR cc_start: 0.7809 (t80) cc_final: 0.7449 (t80) REVERT: C 188 ARG cc_start: 0.8311 (OUTLIER) cc_final: 0.7880 (mtp180) REVERT: C 237 ARG cc_start: 0.8064 (mtm-85) cc_final: 0.7800 (mtm110) REVERT: C 239 GLN cc_start: 0.8482 (pt0) cc_final: 0.8169 (tt0) REVERT: C 320 VAL cc_start: 0.8807 (OUTLIER) cc_final: 0.8496 (m) REVERT: C 324 GLU cc_start: 0.7917 (mm-30) cc_final: 0.7606 (mm-30) REVERT: C 425 LEU cc_start: 0.6535 (OUTLIER) cc_final: 0.6307 (pp) REVERT: C 546 LEU cc_start: 0.7881 (OUTLIER) cc_final: 0.7425 (mp) REVERT: C 654 GLU cc_start: 0.8078 (mp0) cc_final: 0.7709 (pm20) REVERT: C 740 MET cc_start: 0.8638 (OUTLIER) cc_final: 0.8435 (ttp) REVERT: C 745 ASP cc_start: 0.7334 (m-30) cc_final: 0.7028 (p0) REVERT: C 754 LEU cc_start: 0.7752 (OUTLIER) cc_final: 0.7527 (mm) REVERT: C 779 GLN cc_start: 0.8581 (OUTLIER) cc_final: 0.8066 (tm-30) REVERT: C 814 LYS cc_start: 0.8111 (mmtm) cc_final: 0.7542 (mppt) REVERT: C 918 GLU cc_start: 0.8117 (OUTLIER) cc_final: 0.7397 (mm-30) REVERT: C 957 GLN cc_start: 0.8307 (tt0) cc_final: 0.7926 (tt0) REVERT: C 990 GLU cc_start: 0.7813 (OUTLIER) cc_final: 0.7319 (mp0) REVERT: C 1002 GLN cc_start: 0.8649 (tt0) cc_final: 0.8446 (tt0) REVERT: C 1073 LYS cc_start: 0.8694 (mtpp) cc_final: 0.8399 (mtmm) REVERT: C 1107 ARG cc_start: 0.8177 (mpp80) cc_final: 0.7885 (mtt90) REVERT: D 46 GLU cc_start: 0.8058 (tm-30) cc_final: 0.7722 (tm-30) REVERT: D 82 MET cc_start: 0.7379 (ppp) cc_final: 0.6582 (ppp) REVERT: E 99 TRP cc_start: 0.4961 (OUTLIER) cc_final: 0.3597 (t60) REVERT: F 36 TRP cc_start: 0.4805 (t-100) cc_final: 0.4475 (t60) REVERT: F 82 MET cc_start: 0.6720 (tpt) cc_final: 0.5578 (pp-130) REVERT: F 110 GLN cc_start: 0.3796 (OUTLIER) cc_final: 0.3323 (pm20) REVERT: G 28 TYR cc_start: 0.6558 (OUTLIER) cc_final: 0.3848 (p90) REVERT: G 32 TYR cc_start: 0.7720 (OUTLIER) cc_final: 0.6396 (m-80) REVERT: G 34 MET cc_start: 0.8254 (OUTLIER) cc_final: 0.7562 (tpt) REVERT: G 83 MET cc_start: 0.7072 (ptp) cc_final: 0.6577 (ptp) outliers start: 165 outliers final: 93 residues processed: 614 average time/residue: 0.5918 time to fit residues: 427.6788 Evaluate side-chains 580 residues out of total 3132 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 115 poor density : 465 time to evaluate : 0.949 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 18 LEU Chi-restraints excluded: chain A residue 19 THR Chi-restraints excluded: chain A residue 108 THR Chi-restraints excluded: chain A residue 117 LEU Chi-restraints excluded: chain A residue 126 VAL Chi-restraints excluded: chain A residue 132 GLU Chi-restraints excluded: chain A residue 157 PHE Chi-restraints excluded: chain A residue 177 MET Chi-restraints excluded: chain A residue 184 PHE Chi-restraints excluded: chain A residue 229 LEU Chi-restraints excluded: chain A residue 318 PHE Chi-restraints excluded: chain A residue 336 CYS Chi-restraints excluded: chain A residue 392 PHE Chi-restraints excluded: chain A residue 401 VAL Chi-restraints excluded: chain A residue 492 LEU Chi-restraints excluded: chain A residue 516 GLU Chi-restraints excluded: chain A residue 576 VAL Chi-restraints excluded: chain A residue 581 THR Chi-restraints excluded: chain A residue 590 CYS Chi-restraints excluded: chain A residue 619 GLU Chi-restraints excluded: chain A residue 705 VAL Chi-restraints excluded: chain A residue 787 GLN Chi-restraints excluded: chain A residue 990 GLU Chi-restraints excluded: chain A residue 1072 GLU Chi-restraints excluded: chain B residue 36 VAL Chi-restraints excluded: chain B residue 45 SER Chi-restraints excluded: chain B residue 61 ASN Chi-restraints excluded: chain B residue 81 ASN Chi-restraints excluded: chain B residue 126 VAL Chi-restraints excluded: chain B residue 127 VAL Chi-restraints excluded: chain B residue 131 CYS Chi-restraints excluded: chain B residue 157 PHE Chi-restraints excluded: chain B residue 267 VAL Chi-restraints excluded: chain B residue 271 GLN Chi-restraints excluded: chain B residue 287 ASP Chi-restraints excluded: chain B residue 304 LYS Chi-restraints excluded: chain B residue 318 PHE Chi-restraints excluded: chain B residue 326 ILE Chi-restraints excluded: chain B residue 367 VAL Chi-restraints excluded: chain B residue 393 THR Chi-restraints excluded: chain B residue 455 LEU Chi-restraints excluded: chain B residue 581 THR Chi-restraints excluded: chain B residue 617 CYS Chi-restraints excluded: chain B residue 671 CYS Chi-restraints excluded: chain B residue 709 ASN Chi-restraints excluded: chain B residue 821 LEU Chi-restraints excluded: chain B residue 878 LEU Chi-restraints excluded: chain B residue 934 ILE Chi-restraints excluded: chain B residue 957 GLN Chi-restraints excluded: chain B residue 969 LYS Chi-restraints excluded: chain B residue 973 ILE Chi-restraints excluded: chain B residue 1066 THR Chi-restraints excluded: chain B residue 1091 ARG Chi-restraints excluded: chain B residue 1100 THR Chi-restraints excluded: chain C residue 15 CYS Chi-restraints excluded: chain C residue 41 LYS Chi-restraints excluded: chain C residue 108 THR Chi-restraints excluded: chain C residue 126 VAL Chi-restraints excluded: chain C residue 127 VAL Chi-restraints excluded: chain C residue 131 CYS Chi-restraints excluded: chain C residue 173 GLN Chi-restraints excluded: chain C residue 187 LEU Chi-restraints excluded: chain C residue 188 ARG Chi-restraints excluded: chain C residue 210 VAL Chi-restraints excluded: chain C residue 212 GLU Chi-restraints excluded: chain C residue 320 VAL Chi-restraints excluded: chain C residue 335 LEU Chi-restraints excluded: chain C residue 346 ARG Chi-restraints excluded: chain C residue 347 PHE Chi-restraints excluded: chain C residue 368 LEU Chi-restraints excluded: chain C residue 403 ARG Chi-restraints excluded: chain C residue 423 TYR Chi-restraints excluded: chain C residue 425 LEU Chi-restraints excluded: chain C residue 436 TRP Chi-restraints excluded: chain C residue 465 GLU Chi-restraints excluded: chain C residue 488 CYS Chi-restraints excluded: chain C residue 546 LEU Chi-restraints excluded: chain C residue 581 THR Chi-restraints excluded: chain C residue 590 CYS Chi-restraints excluded: chain C residue 599 THR Chi-restraints excluded: chain C residue 645 THR Chi-restraints excluded: chain C residue 709 ASN Chi-restraints excluded: chain C residue 724 THR Chi-restraints excluded: chain C residue 740 MET Chi-restraints excluded: chain C residue 754 LEU Chi-restraints excluded: chain C residue 779 GLN Chi-restraints excluded: chain C residue 850 ILE Chi-restraints excluded: chain C residue 900 MET Chi-restraints excluded: chain C residue 918 GLU Chi-restraints excluded: chain C residue 931 ILE Chi-restraints excluded: chain C residue 937 SER Chi-restraints excluded: chain C residue 963 VAL Chi-restraints excluded: chain C residue 973 ILE Chi-restraints excluded: chain C residue 990 GLU Chi-restraints excluded: chain C residue 994 ASP Chi-restraints excluded: chain C residue 1136 THR Chi-restraints excluded: chain D residue 1 GLU Chi-restraints excluded: chain D residue 18 LEU Chi-restraints excluded: chain D residue 35 SER Chi-restraints excluded: chain D residue 48 ILE Chi-restraints excluded: chain D residue 69 ILE Chi-restraints excluded: chain D residue 90 THR Chi-restraints excluded: chain D residue 113 LEU Chi-restraints excluded: chain E residue 2 VAL Chi-restraints excluded: chain E residue 6 GLU Chi-restraints excluded: chain E residue 37 VAL Chi-restraints excluded: chain E residue 77 MET Chi-restraints excluded: chain E residue 99 TRP Chi-restraints excluded: chain F residue 95 CYS Chi-restraints excluded: chain F residue 110 GLN Chi-restraints excluded: chain G residue 28 TYR Chi-restraints excluded: chain G residue 32 TYR Chi-restraints excluded: chain G residue 34 MET Chi-restraints excluded: chain G residue 100 SER Chi-restraints excluded: chain G residue 116 VAL Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 354 random chunks: chunk 205 optimal weight: 0.6980 chunk 172 optimal weight: 1.9990 chunk 119 optimal weight: 3.9990 chunk 328 optimal weight: 0.0020 chunk 251 optimal weight: 40.0000 chunk 318 optimal weight: 10.0000 chunk 175 optimal weight: 0.7980 chunk 263 optimal weight: 1.9990 chunk 226 optimal weight: 5.9990 chunk 36 optimal weight: 1.9990 chunk 236 optimal weight: 9.9990 overall best weight: 1.0992 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 66 HIS ** A 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 580 GLN A 641 ASN ** A1088 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 394 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 519 HIS B 907 ASN B 913 GLN C 66 HIS ** C 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 992 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 = 0.4493 r_free = 0.4493 target = 0.200020 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 69)----------------| | r_work = 0.4221 r_free = 0.4221 target = 0.165926 restraints weight = 52467.917| |-----------------------------------------------------------------------------| r_work (start): 0.3599 rms_B_bonded: 3.09 r_work: 0.3468 rms_B_bonded: 2.66 restraints_weight: 0.5000 r_work: 0.3332 rms_B_bonded: 3.93 restraints_weight: 0.2500 r_work (final): 0.3332 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7972 moved from start: 0.3861 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.057 29091 Z= 0.179 Angle : 0.664 13.659 39687 Z= 0.329 Chirality : 0.046 0.193 4562 Planarity : 0.004 0.061 5055 Dihedral : 5.873 81.533 4675 Min Nonbonded Distance : 2.415 Molprobity Statistics. All-atom Clashscore : 8.33 Ramachandran Plot: Outliers : 0.03 % Allowed : 6.79 % Favored : 93.19 % Rotamer: Outliers : 5.19 % Allowed : 21.40 % Favored : 73.41 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.03 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -1.61 (0.14), residues: 3522 helix: 0.94 (0.21), residues: 681 sheet: -0.77 (0.18), residues: 775 loop : -1.98 (0.13), residues: 2066 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.013 0.001 ARG B 466 TYR 0.021 0.001 TYR B1067 PHE 0.038 0.002 PHE C 541 TRP 0.051 0.002 TRP G 47 HIS 0.007 0.001 HIS A 519 Details of bonding type rmsd covalent geometry : bond 0.00418 (29010) covalent geometry : angle 0.65194 (39489) SS BOND : bond 0.00389 ( 45) SS BOND : angle 1.48975 ( 90) hydrogen bonds : bond 0.03595 ( 879) hydrogen bonds : angle 5.18623 ( 2409) link_NAG-ASN : bond 0.00360 ( 36) link_NAG-ASN : angle 2.13467 ( 108) *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7044 Ramachandran restraints generated. 3522 Oldfield, 0 Emsley, 3522 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7044 Ramachandran restraints generated. 3522 Oldfield, 0 Emsley, 3522 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 652 residues out of total 3132 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 160 poor density : 492 time to evaluate : 1.080 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 17 ASN cc_start: 0.4055 (OUTLIER) cc_final: 0.3798 (p0) REVERT: A 121 ASN cc_start: 0.7552 (t0) cc_final: 0.7335 (t0) REVERT: A 127 VAL cc_start: 0.8452 (t) cc_final: 0.8134 (m) REVERT: A 129 LYS cc_start: 0.8516 (mmtt) cc_final: 0.8171 (tppp) REVERT: A 364 ASP cc_start: 0.8264 (t0) cc_final: 0.7988 (OUTLIER) REVERT: A 393 THR cc_start: 0.8835 (t) cc_final: 0.8322 (t) REVERT: A 394 ASN cc_start: 0.7224 (t0) cc_final: 0.6594 (m-40) REVERT: A 516 GLU cc_start: 0.7677 (OUTLIER) cc_final: 0.6894 (tm-30) REVERT: A 574 ASP cc_start: 0.8228 (t0) cc_final: 0.7871 (t0) REVERT: A 755 GLN cc_start: 0.8265 (mp10) cc_final: 0.8018 (mp10) REVERT: A 773 GLU cc_start: 0.7980 (tp30) cc_final: 0.7453 (OUTLIER) REVERT: A 776 LYS cc_start: 0.8799 (ttpt) cc_final: 0.8552 (ttpp) REVERT: A 780 GLU cc_start: 0.8323 (tp30) cc_final: 0.7783 (tp30) REVERT: A 790 LYS cc_start: 0.8465 (tptt) cc_final: 0.8222 (mmmm) REVERT: A 821 LEU cc_start: 0.8080 (mp) cc_final: 0.7862 (tt) REVERT: A 854 LYS cc_start: 0.8725 (tttm) cc_final: 0.8443 (ttmm) REVERT: A 868 GLU cc_start: 0.8225 (mm-30) cc_final: 0.7902 (mm-30) REVERT: A 921 LYS cc_start: 0.8475 (mmmm) cc_final: 0.8249 (mmmm) REVERT: A 988 GLU cc_start: 0.7792 (pp20) cc_final: 0.7509 (tm-30) REVERT: A 990 GLU cc_start: 0.8185 (OUTLIER) cc_final: 0.7783 (mp0) REVERT: B 30 ASN cc_start: 0.8135 (t0) cc_final: 0.7755 (t0) REVERT: B 52 GLN cc_start: 0.8298 (tm-30) cc_final: 0.7707 (tm-30) REVERT: B 177 MET cc_start: 0.7260 (mpp) cc_final: 0.6967 (mpp) REVERT: B 186 ASN cc_start: 0.8012 (p0) cc_final: 0.6219 (p0) REVERT: B 188 ARG cc_start: 0.8570 (ptp90) cc_final: 0.7953 (mtt-85) REVERT: B 224 GLU cc_start: 0.7662 (mm-30) cc_final: 0.7284 (mm-30) REVERT: B 237 ARG cc_start: 0.8637 (mtp180) cc_final: 0.8366 (mtp-110) REVERT: B 340 GLU cc_start: 0.7674 (tm-30) cc_final: 0.7145 (tm-30) REVERT: B 378 LYS cc_start: 0.8298 (mmmm) cc_final: 0.8028 (mtpp) REVERT: B 558 LYS cc_start: 0.8666 (mtmt) cc_final: 0.8430 (mtmt) REVERT: B 654 GLU cc_start: 0.7554 (mm-30) cc_final: 0.7235 (mp0) REVERT: B 762 GLN cc_start: 0.7716 (pp30) cc_final: 0.7375 (pp30) REVERT: B 808 ASP cc_start: 0.7972 (t0) cc_final: 0.7707 (t0) REVERT: B 947 LYS cc_start: 0.8524 (mtpp) cc_final: 0.8216 (mtmm) REVERT: B 973 ILE cc_start: 0.8364 (OUTLIER) cc_final: 0.8137 (pp) REVERT: B 979 ASP cc_start: 0.7529 (t0) cc_final: 0.7288 (t0) REVERT: B 983 ARG cc_start: 0.7915 (mtm110) cc_final: 0.7525 (mtm110) REVERT: B 1091 ARG cc_start: 0.8637 (OUTLIER) cc_final: 0.8006 (ttp-110) REVERT: B 1107 ARG cc_start: 0.8100 (mpt-90) cc_final: 0.7827 (mtt-85) REVERT: C 129 LYS cc_start: 0.7958 (mmtt) cc_final: 0.7597 (mmtt) REVERT: C 132 GLU cc_start: 0.6338 (OUTLIER) cc_final: 0.6137 (pm20) REVERT: C 218 GLN cc_start: 0.8276 (OUTLIER) cc_final: 0.8029 (mm110) REVERT: C 239 GLN cc_start: 0.8256 (pt0) cc_final: 0.7966 (tt0) REVERT: C 320 VAL cc_start: 0.8748 (OUTLIER) cc_final: 0.8443 (m) REVERT: C 324 GLU cc_start: 0.7851 (mm-30) cc_final: 0.7537 (mm-30) REVERT: C 425 LEU cc_start: 0.7043 (OUTLIER) cc_final: 0.6719 (pp) REVERT: C 546 LEU cc_start: 0.7958 (OUTLIER) cc_final: 0.7597 (mt) REVERT: C 654 GLU cc_start: 0.7921 (mp0) cc_final: 0.7557 (pm20) REVERT: C 745 ASP cc_start: 0.7180 (m-30) cc_final: 0.6909 (p0) REVERT: C 754 LEU cc_start: 0.7698 (OUTLIER) cc_final: 0.7471 (mm) REVERT: C 779 GLN cc_start: 0.8512 (OUTLIER) cc_final: 0.8248 (tm-30) REVERT: C 814 LYS cc_start: 0.8017 (mmtm) cc_final: 0.7416 (mppt) REVERT: C 825 LYS cc_start: 0.9021 (mtmm) cc_final: 0.8802 (mtpp) REVERT: C 918 GLU cc_start: 0.7992 (OUTLIER) cc_final: 0.7250 (mm-30) REVERT: C 957 GLN cc_start: 0.8238 (tt0) cc_final: 0.7896 (tt0) REVERT: C 976 VAL cc_start: 0.8659 (t) cc_final: 0.8353 (m) REVERT: C 990 GLU cc_start: 0.7738 (mp0) cc_final: 0.7215 (mp0) REVERT: C 1041 ASP cc_start: 0.8166 (t0) cc_final: 0.7656 (t0) REVERT: C 1073 LYS cc_start: 0.8614 (mtpp) cc_final: 0.8327 (mtmm) REVERT: D 33 GLU cc_start: 0.7935 (tm-30) cc_final: 0.7591 (tm-30) REVERT: D 82 MET cc_start: 0.7196 (ppp) cc_final: 0.6690 (ppp) REVERT: E 99 TRP cc_start: 0.4928 (OUTLIER) cc_final: 0.3862 (t60) REVERT: F 82 MET cc_start: 0.7140 (tpt) cc_final: 0.5718 (pp-130) REVERT: F 110 GLN cc_start: 0.4507 (OUTLIER) cc_final: 0.4020 (pm20) REVERT: G 28 TYR cc_start: 0.6291 (OUTLIER) cc_final: 0.5500 (p90) REVERT: G 34 MET cc_start: 0.7964 (OUTLIER) cc_final: 0.7192 (tpt) REVERT: G 83 MET cc_start: 0.7027 (ptp) cc_final: 0.6436 (ptp) REVERT: G 93 LEU cc_start: 0.8066 (OUTLIER) cc_final: 0.7706 (pt) outliers start: 160 outliers final: 93 residues processed: 617 average time/residue: 0.5924 time to fit residues: 430.1258 Evaluate side-chains 572 residues out of total 3132 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 109 poor density : 463 time to evaluate : 1.043 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 17 ASN Chi-restraints excluded: chain A residue 18 LEU Chi-restraints excluded: chain A residue 19 THR Chi-restraints excluded: chain A residue 117 LEU Chi-restraints excluded: chain A residue 126 VAL Chi-restraints excluded: chain A residue 132 GLU Chi-restraints excluded: chain A residue 157 PHE Chi-restraints excluded: chain A residue 177 MET Chi-restraints excluded: chain A residue 184 PHE Chi-restraints excluded: chain A residue 229 LEU Chi-restraints excluded: chain A residue 318 PHE Chi-restraints excluded: chain A residue 336 CYS Chi-restraints excluded: chain A residue 392 PHE Chi-restraints excluded: chain A residue 401 VAL Chi-restraints excluded: chain A residue 516 GLU Chi-restraints excluded: chain A residue 531 THR Chi-restraints excluded: chain A residue 581 THR Chi-restraints excluded: chain A residue 590 CYS Chi-restraints excluded: chain A residue 705 VAL Chi-restraints excluded: chain A residue 787 GLN Chi-restraints excluded: chain A residue 849 LEU Chi-restraints excluded: chain A residue 979 ASP Chi-restraints excluded: chain A residue 990 GLU Chi-restraints excluded: chain A residue 1072 GLU Chi-restraints excluded: chain B residue 29 THR Chi-restraints excluded: chain B residue 36 VAL Chi-restraints excluded: chain B residue 45 SER Chi-restraints excluded: chain B residue 126 VAL Chi-restraints excluded: chain B residue 127 VAL Chi-restraints excluded: chain B residue 131 CYS Chi-restraints excluded: chain B residue 157 PHE Chi-restraints excluded: chain B residue 267 VAL Chi-restraints excluded: chain B residue 271 GLN Chi-restraints excluded: chain B residue 304 LYS Chi-restraints excluded: chain B residue 367 VAL Chi-restraints excluded: chain B residue 393 THR Chi-restraints excluded: chain B residue 455 LEU Chi-restraints excluded: chain B residue 581 THR Chi-restraints excluded: chain B residue 617 CYS Chi-restraints excluded: chain B residue 671 CYS Chi-restraints excluded: chain B residue 709 ASN Chi-restraints excluded: chain B residue 821 LEU Chi-restraints excluded: chain B residue 878 LEU Chi-restraints excluded: chain B residue 921 LYS Chi-restraints excluded: chain B residue 934 ILE Chi-restraints excluded: chain B residue 973 ILE Chi-restraints excluded: chain B residue 1066 THR Chi-restraints excluded: chain B residue 1073 LYS Chi-restraints excluded: chain B residue 1091 ARG Chi-restraints excluded: chain B residue 1100 THR Chi-restraints excluded: chain C residue 15 CYS Chi-restraints excluded: chain C residue 41 LYS Chi-restraints excluded: chain C residue 108 THR Chi-restraints excluded: chain C residue 126 VAL Chi-restraints excluded: chain C residue 127 VAL Chi-restraints excluded: chain C residue 131 CYS Chi-restraints excluded: chain C residue 132 GLU Chi-restraints excluded: chain C residue 173 GLN Chi-restraints excluded: chain C residue 187 LEU Chi-restraints excluded: chain C residue 210 VAL Chi-restraints excluded: chain C residue 218 GLN Chi-restraints excluded: chain C residue 267 VAL Chi-restraints excluded: chain C residue 320 VAL Chi-restraints excluded: chain C residue 335 LEU Chi-restraints excluded: chain C residue 346 ARG Chi-restraints excluded: chain C residue 347 PHE Chi-restraints excluded: chain C residue 368 LEU Chi-restraints excluded: chain C residue 392 PHE Chi-restraints excluded: chain C residue 403 ARG Chi-restraints excluded: chain C residue 423 TYR Chi-restraints excluded: chain C residue 425 LEU Chi-restraints excluded: chain C residue 436 TRP Chi-restraints excluded: chain C residue 465 GLU Chi-restraints excluded: chain C residue 488 CYS Chi-restraints excluded: chain C residue 546 LEU Chi-restraints excluded: chain C residue 581 THR Chi-restraints excluded: chain C residue 590 CYS Chi-restraints excluded: chain C residue 615 VAL Chi-restraints excluded: chain C residue 709 ASN Chi-restraints excluded: chain C residue 724 THR Chi-restraints excluded: chain C residue 754 LEU Chi-restraints excluded: chain C residue 779 GLN Chi-restraints excluded: chain C residue 850 ILE Chi-restraints excluded: chain C residue 900 MET Chi-restraints excluded: chain C residue 918 GLU Chi-restraints excluded: chain C residue 931 ILE Chi-restraints excluded: chain C residue 937 SER Chi-restraints excluded: chain C residue 963 VAL Chi-restraints excluded: chain C residue 973 ILE Chi-restraints excluded: chain C residue 994 ASP Chi-restraints excluded: chain C residue 1136 THR Chi-restraints excluded: chain D residue 1 GLU Chi-restraints excluded: chain D residue 18 LEU Chi-restraints excluded: chain D residue 48 ILE Chi-restraints excluded: chain D residue 69 ILE Chi-restraints excluded: chain D residue 90 THR Chi-restraints excluded: chain D residue 113 LEU Chi-restraints excluded: chain E residue 2 VAL Chi-restraints excluded: chain E residue 6 GLU Chi-restraints excluded: chain E residue 37 VAL Chi-restraints excluded: chain E residue 99 TRP Chi-restraints excluded: chain F residue 67 VAL Chi-restraints excluded: chain F residue 95 CYS Chi-restraints excluded: chain F residue 110 GLN Chi-restraints excluded: chain G residue 28 TYR Chi-restraints excluded: chain G residue 34 MET Chi-restraints excluded: chain G residue 93 LEU Chi-restraints excluded: chain G residue 100 SER Chi-restraints excluded: chain G residue 116 VAL Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 354 random chunks: chunk 13 optimal weight: 0.9980 chunk 187 optimal weight: 2.9990 chunk 226 optimal weight: 0.9980 chunk 154 optimal weight: 0.6980 chunk 165 optimal weight: 0.7980 chunk 203 optimal weight: 0.7980 chunk 78 optimal weight: 0.9990 chunk 289 optimal weight: 4.9990 chunk 24 optimal weight: 0.0670 chunk 212 optimal weight: 1.9990 chunk 90 optimal weight: 0.7980 overall best weight: 0.6318 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 205 HIS A 280 ASN A 580 GLN A 641 ASN ** A1088 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 173 GLN B 394 ASN B 519 HIS B 907 ASN B 955 ASN C 30 ASN C 66 HIS C 81 ASN ** C 164 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 992 GLN Total number of N/Q/H flips: 13 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4505 r_free = 0.4505 target = 0.200897 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 82)----------------| | r_work = 0.4234 r_free = 0.4234 target = 0.166729 restraints weight = 52762.304| |-----------------------------------------------------------------------------| r_work (start): 0.3639 rms_B_bonded: 3.34 r_work: 0.3511 rms_B_bonded: 2.92 restraints_weight: 0.5000 r_work: 0.3375 rms_B_bonded: 4.27 restraints_weight: 0.2500 r_work (final): 0.3375 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7951 moved from start: 0.3960 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.041 29091 Z= 0.135 Angle : 0.665 14.083 39687 Z= 0.328 Chirality : 0.046 0.215 4562 Planarity : 0.005 0.056 5055 Dihedral : 5.761 81.331 4672 Min Nonbonded Distance : 2.390 Molprobity Statistics. All-atom Clashscore : 8.27 Ramachandran Plot: Outliers : 0.03 % Allowed : 6.39 % Favored : 93.58 % Rotamer: Outliers : 4.64 % Allowed : 22.67 % Favored : 72.70 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -1.48 (0.14), residues: 3522 helix: 1.05 (0.21), residues: 687 sheet: -0.71 (0.18), residues: 782 loop : -1.90 (0.13), residues: 2053 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.014 0.001 ARG C1107 TYR 0.019 0.001 TYR C1067 PHE 0.038 0.001 PHE C 541 TRP 0.040 0.002 TRP G 47 HIS 0.009 0.001 HIS A 205 Details of bonding type rmsd covalent geometry : bond 0.00315 (29010) covalent geometry : angle 0.65305 (39489) SS BOND : bond 0.00342 ( 45) SS BOND : angle 1.50021 ( 90) hydrogen bonds : bond 0.03304 ( 879) hydrogen bonds : angle 5.11285 ( 2409) link_NAG-ASN : bond 0.00327 ( 36) link_NAG-ASN : angle 2.11715 ( 108) *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7044 Ramachandran restraints generated. 3522 Oldfield, 0 Emsley, 3522 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7044 Ramachandran restraints generated. 3522 Oldfield, 0 Emsley, 3522 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 626 residues out of total 3132 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 143 poor density : 483 time to evaluate : 1.082 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 117 LEU cc_start: 0.6920 (OUTLIER) cc_final: 0.6635 (tm) REVERT: A 118 LEU cc_start: 0.8004 (tm) cc_final: 0.7751 (tt) REVERT: A 127 VAL cc_start: 0.8518 (t) cc_final: 0.8151 (m) REVERT: A 129 LYS cc_start: 0.8398 (mmtt) cc_final: 0.8018 (tppp) REVERT: A 393 THR cc_start: 0.8790 (t) cc_final: 0.8319 (t) REVERT: A 394 ASN cc_start: 0.7212 (t0) cc_final: 0.6523 (m-40) REVERT: A 516 GLU cc_start: 0.7547 (OUTLIER) cc_final: 0.6772 (tm-30) REVERT: A 574 ASP cc_start: 0.8281 (t0) cc_final: 0.7937 (t0) REVERT: A 755 GLN cc_start: 0.8222 (mp10) cc_final: 0.7941 (mp10) REVERT: A 773 GLU cc_start: 0.8006 (tp30) cc_final: 0.7547 (OUTLIER) REVERT: A 780 GLU cc_start: 0.8311 (tp30) cc_final: 0.7762 (tp30) REVERT: A 790 LYS cc_start: 0.8370 (tptt) cc_final: 0.8003 (mmmm) REVERT: A 854 LYS cc_start: 0.8765 (tttm) cc_final: 0.8452 (ttmm) REVERT: A 868 GLU cc_start: 0.8193 (mm-30) cc_final: 0.7904 (mm-30) REVERT: A 921 LYS cc_start: 0.8414 (mmmm) cc_final: 0.8154 (mmmm) REVERT: A 988 GLU cc_start: 0.7776 (pp20) cc_final: 0.7517 (tm-30) REVERT: A 990 GLU cc_start: 0.8204 (OUTLIER) cc_final: 0.7799 (mp0) REVERT: A 1002 GLN cc_start: 0.8358 (tp40) cc_final: 0.7967 (tp40) REVERT: B 30 ASN cc_start: 0.8172 (t0) cc_final: 0.7826 (t0) REVERT: B 52 GLN cc_start: 0.8331 (tm-30) cc_final: 0.7771 (tm-30) REVERT: B 81 ASN cc_start: 0.8176 (OUTLIER) cc_final: 0.7837 (p0) REVERT: B 126 VAL cc_start: 0.8529 (OUTLIER) cc_final: 0.8256 (m) REVERT: B 186 ASN cc_start: 0.8044 (p0) cc_final: 0.6151 (p0) REVERT: B 188 ARG cc_start: 0.8555 (ptp90) cc_final: 0.7849 (mtt-85) REVERT: B 224 GLU cc_start: 0.7619 (mm-30) cc_final: 0.7277 (mm-30) REVERT: B 237 ARG cc_start: 0.8602 (mtp180) cc_final: 0.8302 (mtp-110) REVERT: B 340 GLU cc_start: 0.7684 (tm-30) cc_final: 0.7113 (tm-30) REVERT: B 378 LYS cc_start: 0.8289 (mmmm) cc_final: 0.8018 (mtpp) REVERT: B 501 TYR cc_start: 0.7837 (m-10) cc_final: 0.7541 (m-10) REVERT: B 546 LEU cc_start: 0.8189 (tp) cc_final: 0.7979 (tt) REVERT: B 558 LYS cc_start: 0.8689 (mtmt) cc_final: 0.8390 (mtmm) REVERT: B 654 GLU cc_start: 0.7449 (mm-30) cc_final: 0.7100 (mp0) REVERT: B 762 GLN cc_start: 0.7736 (pp30) cc_final: 0.7407 (pp30) REVERT: B 808 ASP cc_start: 0.7968 (t0) cc_final: 0.7697 (t0) REVERT: B 947 LYS cc_start: 0.8441 (mtpp) cc_final: 0.8155 (mtmm) REVERT: B 973 ILE cc_start: 0.8295 (OUTLIER) cc_final: 0.8072 (pp) REVERT: B 979 ASP cc_start: 0.7380 (t0) cc_final: 0.7097 (t0) REVERT: B 983 ARG cc_start: 0.7749 (mtm110) cc_final: 0.7326 (mtm110) REVERT: B 1107 ARG cc_start: 0.8112 (mpt-90) cc_final: 0.7906 (mtt-85) REVERT: C 129 LYS cc_start: 0.7864 (mmtt) cc_final: 0.7516 (mptp) REVERT: C 170 TYR cc_start: 0.7698 (t80) cc_final: 0.7064 (t80) REVERT: C 239 GLN cc_start: 0.8235 (pt0) cc_final: 0.7957 (tt0) REVERT: C 320 VAL cc_start: 0.8696 (OUTLIER) cc_final: 0.8402 (m) REVERT: C 324 GLU cc_start: 0.7811 (mm-30) cc_final: 0.7531 (mm-30) REVERT: C 425 LEU cc_start: 0.7126 (OUTLIER) cc_final: 0.6798 (pp) REVERT: C 546 LEU cc_start: 0.7842 (OUTLIER) cc_final: 0.7570 (mp) REVERT: C 574 ASP cc_start: 0.7803 (t0) cc_final: 0.7466 (t0) REVERT: C 578 ASP cc_start: 0.7818 (t0) cc_final: 0.7426 (t0) REVERT: C 654 GLU cc_start: 0.7937 (mp0) cc_final: 0.7533 (pm20) REVERT: C 726 ILE cc_start: 0.9067 (OUTLIER) cc_final: 0.8845 (mm) REVERT: C 740 MET cc_start: 0.8500 (OUTLIER) cc_final: 0.8222 (ttp) REVERT: C 754 LEU cc_start: 0.7803 (OUTLIER) cc_final: 0.7562 (mm) REVERT: C 779 GLN cc_start: 0.8443 (mm-40) cc_final: 0.8193 (tm-30) REVERT: C 814 LYS cc_start: 0.7972 (mmtm) cc_final: 0.7396 (mppt) REVERT: C 869 MET cc_start: 0.8745 (mtt) cc_final: 0.8429 (mtm) REVERT: C 872 GLN cc_start: 0.8399 (tt0) cc_final: 0.8104 (mt0) REVERT: C 902 MET cc_start: 0.8677 (mmm) cc_final: 0.8405 (mmt) REVERT: C 918 GLU cc_start: 0.7960 (OUTLIER) cc_final: 0.7231 (mm-30) REVERT: C 957 GLN cc_start: 0.8126 (tt0) cc_final: 0.7677 (tt0) REVERT: C 964 LYS cc_start: 0.8588 (OUTLIER) cc_final: 0.8229 (tttt) REVERT: C 976 VAL cc_start: 0.8640 (t) cc_final: 0.8363 (m) REVERT: C 990 GLU cc_start: 0.7853 (OUTLIER) cc_final: 0.7333 (mp0) REVERT: C 1002 GLN cc_start: 0.8365 (tt0) cc_final: 0.8103 (tp40) REVERT: C 1041 ASP cc_start: 0.8187 (t0) cc_final: 0.7653 (t0) REVERT: C 1073 LYS cc_start: 0.8580 (mtpp) cc_final: 0.8316 (mtmm) REVERT: D 33 GLU cc_start: 0.7917 (tm-30) cc_final: 0.7494 (tm-30) REVERT: D 82 MET cc_start: 0.7179 (ppp) cc_final: 0.6668 (ppp) REVERT: E 99 TRP cc_start: 0.4976 (OUTLIER) cc_final: 0.3814 (t60) REVERT: F 82 MET cc_start: 0.7044 (tpt) cc_final: 0.5596 (pp-130) REVERT: F 110 GLN cc_start: 0.4457 (OUTLIER) cc_final: 0.4007 (pm20) REVERT: G 28 TYR cc_start: 0.6256 (OUTLIER) cc_final: 0.5487 (p90) REVERT: G 34 MET cc_start: 0.7841 (OUTLIER) cc_final: 0.7040 (tpt) REVERT: G 83 MET cc_start: 0.7117 (ptp) cc_final: 0.6535 (ptp) REVERT: G 93 LEU cc_start: 0.7676 (OUTLIER) cc_final: 0.7370 (pt) outliers start: 143 outliers final: 88 residues processed: 594 average time/residue: 0.6081 time to fit residues: 424.0152 Evaluate side-chains 577 residues out of total 3132 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 107 poor density : 470 time to evaluate : 0.927 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 18 LEU Chi-restraints excluded: chain A residue 19 THR Chi-restraints excluded: chain A residue 108 THR Chi-restraints excluded: chain A residue 117 LEU Chi-restraints excluded: chain A residue 126 VAL Chi-restraints excluded: chain A residue 132 GLU Chi-restraints excluded: chain A residue 157 PHE Chi-restraints excluded: chain A residue 177 MET Chi-restraints excluded: chain A residue 229 LEU Chi-restraints excluded: chain A residue 318 PHE Chi-restraints excluded: chain A residue 336 CYS Chi-restraints excluded: chain A residue 364 ASP Chi-restraints excluded: chain A residue 392 PHE Chi-restraints excluded: chain A residue 401 VAL Chi-restraints excluded: chain A residue 516 GLU Chi-restraints excluded: chain A residue 531 THR Chi-restraints excluded: chain A residue 576 VAL Chi-restraints excluded: chain A residue 581 THR Chi-restraints excluded: chain A residue 590 CYS Chi-restraints excluded: chain A residue 641 ASN Chi-restraints excluded: chain A residue 705 VAL Chi-restraints excluded: chain A residue 787 GLN Chi-restraints excluded: chain A residue 965 GLN Chi-restraints excluded: chain A residue 990 GLU Chi-restraints excluded: chain A residue 1072 GLU Chi-restraints excluded: chain B residue 29 THR Chi-restraints excluded: chain B residue 36 VAL Chi-restraints excluded: chain B residue 81 ASN Chi-restraints excluded: chain B residue 126 VAL Chi-restraints excluded: chain B residue 127 VAL Chi-restraints excluded: chain B residue 131 CYS Chi-restraints excluded: chain B residue 157 PHE Chi-restraints excluded: chain B residue 208 ILE Chi-restraints excluded: chain B residue 267 VAL Chi-restraints excluded: chain B residue 271 GLN Chi-restraints excluded: chain B residue 318 PHE Chi-restraints excluded: chain B residue 367 VAL Chi-restraints excluded: chain B residue 393 THR Chi-restraints excluded: chain B residue 394 ASN Chi-restraints excluded: chain B residue 581 THR Chi-restraints excluded: chain B residue 617 CYS Chi-restraints excluded: chain B residue 671 CYS Chi-restraints excluded: chain B residue 709 ASN Chi-restraints excluded: chain B residue 821 LEU Chi-restraints excluded: chain B residue 969 LYS Chi-restraints excluded: chain B residue 973 ILE Chi-restraints excluded: chain B residue 1066 THR Chi-restraints excluded: chain B residue 1073 LYS Chi-restraints excluded: chain B residue 1100 THR Chi-restraints excluded: chain C residue 15 CYS Chi-restraints excluded: chain C residue 41 LYS Chi-restraints excluded: chain C residue 108 THR Chi-restraints excluded: chain C residue 126 VAL Chi-restraints excluded: chain C residue 127 VAL Chi-restraints excluded: chain C residue 173 GLN Chi-restraints excluded: chain C residue 187 LEU Chi-restraints excluded: chain C residue 210 VAL Chi-restraints excluded: chain C residue 267 VAL Chi-restraints excluded: chain C residue 320 VAL Chi-restraints excluded: chain C residue 335 LEU Chi-restraints excluded: chain C residue 346 ARG Chi-restraints excluded: chain C residue 347 PHE Chi-restraints excluded: chain C residue 368 LEU Chi-restraints excluded: chain C residue 392 PHE Chi-restraints excluded: chain C residue 403 ARG Chi-restraints excluded: chain C residue 423 TYR Chi-restraints excluded: chain C residue 425 LEU Chi-restraints excluded: chain C residue 436 TRP Chi-restraints excluded: chain C residue 465 GLU Chi-restraints excluded: chain C residue 488 CYS Chi-restraints excluded: chain C residue 546 LEU Chi-restraints excluded: chain C residue 581 THR Chi-restraints excluded: chain C residue 590 CYS Chi-restraints excluded: chain C residue 645 THR Chi-restraints excluded: chain C residue 709 ASN Chi-restraints excluded: chain C residue 724 THR Chi-restraints excluded: chain C residue 726 ILE Chi-restraints excluded: chain C residue 740 MET Chi-restraints excluded: chain C residue 754 LEU Chi-restraints excluded: chain C residue 791 THR Chi-restraints excluded: chain C residue 850 ILE Chi-restraints excluded: chain C residue 900 MET Chi-restraints excluded: chain C residue 918 GLU Chi-restraints excluded: chain C residue 931 ILE Chi-restraints excluded: chain C residue 937 SER Chi-restraints excluded: chain C residue 963 VAL Chi-restraints excluded: chain C residue 964 LYS Chi-restraints excluded: chain C residue 973 ILE Chi-restraints excluded: chain C residue 990 GLU Chi-restraints excluded: chain C residue 994 ASP Chi-restraints excluded: chain D residue 1 GLU Chi-restraints excluded: chain D residue 48 ILE Chi-restraints excluded: chain D residue 69 ILE Chi-restraints excluded: chain D residue 90 THR Chi-restraints excluded: chain D residue 113 LEU Chi-restraints excluded: chain E residue 2 VAL Chi-restraints excluded: chain E residue 6 GLU Chi-restraints excluded: chain E residue 37 VAL Chi-restraints excluded: chain E residue 77 MET Chi-restraints excluded: chain E residue 99 TRP Chi-restraints excluded: chain F residue 95 CYS Chi-restraints excluded: chain F residue 110 GLN Chi-restraints excluded: chain G residue 28 TYR Chi-restraints excluded: chain G residue 34 MET Chi-restraints excluded: chain G residue 93 LEU Chi-restraints excluded: chain G residue 100 SER Chi-restraints excluded: chain G residue 116 VAL Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 354 random chunks: chunk 49 optimal weight: 0.7980 chunk 311 optimal weight: 0.9990 chunk 32 optimal weight: 0.3980 chunk 321 optimal weight: 0.0770 chunk 160 optimal weight: 1.9990 chunk 205 optimal weight: 2.9990 chunk 134 optimal weight: 0.9980 chunk 8 optimal weight: 1.9990 chunk 237 optimal weight: 10.0000 chunk 123 optimal weight: 4.9990 chunk 22 optimal weight: 0.8980 overall best weight: 0.6338 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 165 ASN A 205 HIS A 641 ASN ** A1088 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 164 ASN ** B 394 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 519 HIS B 955 ASN C 66 HIS Total number of N/Q/H flips: 7 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4504 r_free = 0.4504 target = 0.200876 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 62)----------------| | r_work = 0.4237 r_free = 0.4237 target = 0.167908 restraints weight = 52562.903| |-----------------------------------------------------------------------------| r_work (start): 0.3598 rms_B_bonded: 2.90 r_work: 0.3480 rms_B_bonded: 2.40 restraints_weight: 0.5000 r_work: 0.3338 rms_B_bonded: 3.81 restraints_weight: 0.2500 r_work (final): 0.3338 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7934 moved from start: 0.4030 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.041 29091 Z= 0.137 Angle : 0.676 13.556 39687 Z= 0.333 Chirality : 0.046 0.339 4562 Planarity : 0.005 0.070 5055 Dihedral : 5.816 81.166 4669 Min Nonbonded Distance : 2.352 Molprobity Statistics. All-atom Clashscore : 8.33 Ramachandran Plot: Outliers : 0.03 % Allowed : 6.10 % Favored : 93.87 % Rotamer: Outliers : 4.15 % Allowed : 23.77 % Favored : 72.08 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -1.39 (0.14), residues: 3522 helix: 1.10 (0.21), residues: 686 sheet: -0.65 (0.18), residues: 775 loop : -1.83 (0.13), residues: 2061 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.014 0.001 ARG B 466 TYR 0.021 0.001 TYR C 266 PHE 0.038 0.001 PHE C 541 TRP 0.033 0.002 TRP G 47 HIS 0.009 0.001 HIS A 205 Details of bonding type rmsd covalent geometry : bond 0.00321 (29010) covalent geometry : angle 0.66468 (39489) SS BOND : bond 0.00407 ( 45) SS BOND : angle 1.54157 ( 90) hydrogen bonds : bond 0.03274 ( 879) hydrogen bonds : angle 5.06250 ( 2409) link_NAG-ASN : bond 0.00341 ( 36) link_NAG-ASN : angle 2.13484 ( 108) *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7044 Ramachandran restraints generated. 3522 Oldfield, 0 Emsley, 3522 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7044 Ramachandran restraints generated. 3522 Oldfield, 0 Emsley, 3522 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 597 residues out of total 3132 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 128 poor density : 469 time to evaluate : 1.093 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 17 ASN cc_start: 0.4014 (OUTLIER) cc_final: 0.3775 (p0) REVERT: A 102 ARG cc_start: 0.7219 (mmm-85) cc_final: 0.7000 (mmm-85) REVERT: A 117 LEU cc_start: 0.7038 (OUTLIER) cc_final: 0.6757 (tm) REVERT: A 118 LEU cc_start: 0.8132 (tm) cc_final: 0.7927 (tt) REVERT: A 127 VAL cc_start: 0.8491 (t) cc_final: 0.8134 (m) REVERT: A 129 LYS cc_start: 0.8499 (mmtt) cc_final: 0.8205 (tppp) REVERT: A 364 ASP cc_start: 0.8166 (t0) cc_final: 0.7777 (t0) REVERT: A 393 THR cc_start: 0.8768 (t) cc_final: 0.8293 (t) REVERT: A 394 ASN cc_start: 0.7248 (t0) cc_final: 0.6587 (m-40) REVERT: A 516 GLU cc_start: 0.7589 (OUTLIER) cc_final: 0.6817 (tm-30) REVERT: A 574 ASP cc_start: 0.8135 (t0) cc_final: 0.7818 (t0) REVERT: A 755 GLN cc_start: 0.8189 (mp10) cc_final: 0.7933 (mp10) REVERT: A 773 GLU cc_start: 0.7990 (tp30) cc_final: 0.7492 (tp30) REVERT: A 776 LYS cc_start: 0.8781 (ttpp) cc_final: 0.8569 (ttpp) REVERT: A 780 GLU cc_start: 0.8277 (tp30) cc_final: 0.7640 (tp30) REVERT: A 790 LYS cc_start: 0.8420 (tptt) cc_final: 0.8096 (mmmm) REVERT: A 854 LYS cc_start: 0.8747 (tttm) cc_final: 0.8475 (ttmm) REVERT: A 868 GLU cc_start: 0.8150 (mm-30) cc_final: 0.7871 (mm-30) REVERT: A 921 LYS cc_start: 0.8454 (mmmm) cc_final: 0.8201 (mmmm) REVERT: A 983 ARG cc_start: 0.7634 (mtp-110) cc_final: 0.7318 (mtm110) REVERT: A 988 GLU cc_start: 0.7768 (pp20) cc_final: 0.7447 (tm-30) REVERT: A 990 GLU cc_start: 0.8176 (OUTLIER) cc_final: 0.7768 (mp0) REVERT: A 1002 GLN cc_start: 0.8388 (tp40) cc_final: 0.8009 (tp40) REVERT: A 1107 ARG cc_start: 0.7866 (mtt180) cc_final: 0.7600 (mtm180) REVERT: B 30 ASN cc_start: 0.8114 (t0) cc_final: 0.7826 (t0) REVERT: B 52 GLN cc_start: 0.8329 (tm-30) cc_final: 0.7764 (tm-30) REVERT: B 81 ASN cc_start: 0.8195 (OUTLIER) cc_final: 0.7853 (p0) REVERT: B 186 ASN cc_start: 0.7992 (p0) cc_final: 0.6188 (p0) REVERT: B 188 ARG cc_start: 0.8557 (ptp90) cc_final: 0.7907 (mtt-85) REVERT: B 224 GLU cc_start: 0.7601 (mm-30) cc_final: 0.7240 (mm-30) REVERT: B 237 ARG cc_start: 0.8548 (mtp180) cc_final: 0.8304 (mtp-110) REVERT: B 340 GLU cc_start: 0.7645 (tm-30) cc_final: 0.7088 (tm-30) REVERT: B 378 LYS cc_start: 0.8296 (mmmm) cc_final: 0.8048 (mtpp) REVERT: B 501 TYR cc_start: 0.7856 (m-10) cc_final: 0.7478 (m-10) REVERT: B 558 LYS cc_start: 0.8667 (mtmt) cc_final: 0.8379 (mtmm) REVERT: B 654 GLU cc_start: 0.7469 (mm-30) cc_final: 0.7087 (mp0) REVERT: B 660 TYR cc_start: 0.8865 (m-10) cc_final: 0.8429 (m-80) REVERT: B 675 GLN cc_start: 0.7727 (mm-40) cc_final: 0.7465 (mt0) REVERT: B 808 ASP cc_start: 0.7955 (t0) cc_final: 0.7676 (t0) REVERT: B 947 LYS cc_start: 0.8470 (mtpp) cc_final: 0.8228 (mtmm) REVERT: B 1107 ARG cc_start: 0.8097 (mpt-90) cc_final: 0.7870 (mtt-85) REVERT: C 129 LYS cc_start: 0.7667 (mmtt) cc_final: 0.7349 (mttt) REVERT: C 170 TYR cc_start: 0.7679 (t80) cc_final: 0.7024 (t80) REVERT: C 239 GLN cc_start: 0.8245 (pt0) cc_final: 0.7950 (tt0) REVERT: C 319 ARG cc_start: 0.7850 (ptp90) cc_final: 0.7513 (mtp85) REVERT: C 320 VAL cc_start: 0.8680 (OUTLIER) cc_final: 0.8393 (m) REVERT: C 324 GLU cc_start: 0.7824 (mm-30) cc_final: 0.7538 (mm-30) REVERT: C 425 LEU cc_start: 0.6950 (OUTLIER) cc_final: 0.6641 (pp) REVERT: C 558 LYS cc_start: 0.8460 (pttm) cc_final: 0.8000 (pttm) REVERT: C 578 ASP cc_start: 0.7893 (t0) cc_final: 0.7572 (t0) REVERT: C 654 GLU cc_start: 0.7855 (mp0) cc_final: 0.7552 (pm20) REVERT: C 754 LEU cc_start: 0.7769 (OUTLIER) cc_final: 0.7534 (mm) REVERT: C 773 GLU cc_start: 0.8247 (tt0) cc_final: 0.8026 (tt0) REVERT: C 779 GLN cc_start: 0.8433 (OUTLIER) cc_final: 0.8183 (tm-30) REVERT: C 814 LYS cc_start: 0.8020 (mmtm) cc_final: 0.7443 (mppt) REVERT: C 869 MET cc_start: 0.8708 (mtt) cc_final: 0.8386 (mtm) REVERT: C 872 GLN cc_start: 0.8404 (tt0) cc_final: 0.8102 (mt0) REVERT: C 902 MET cc_start: 0.8752 (mmm) cc_final: 0.8509 (mmp) REVERT: C 957 GLN cc_start: 0.8216 (tt0) cc_final: 0.7820 (tt0) REVERT: C 976 VAL cc_start: 0.8733 (t) cc_final: 0.8460 (m) REVERT: C 990 GLU cc_start: 0.7763 (OUTLIER) cc_final: 0.7260 (mp0) REVERT: C 1002 GLN cc_start: 0.8404 (tt0) cc_final: 0.8137 (tp40) REVERT: C 1014 ARG cc_start: 0.8675 (OUTLIER) cc_final: 0.8347 (ttp80) REVERT: C 1019 ARG cc_start: 0.8215 (ttp-110) cc_final: 0.7999 (ttm110) REVERT: C 1041 ASP cc_start: 0.8145 (t0) cc_final: 0.7623 (t0) REVERT: C 1073 LYS cc_start: 0.8589 (mtpp) cc_final: 0.8318 (mtmm) REVERT: D 33 GLU cc_start: 0.7915 (tm-30) cc_final: 0.7554 (tm-30) REVERT: D 34 MET cc_start: 0.8464 (ttm) cc_final: 0.8240 (ttp) REVERT: D 82 MET cc_start: 0.7149 (ppp) cc_final: 0.6658 (ppp) REVERT: E 99 TRP cc_start: 0.4988 (OUTLIER) cc_final: 0.3763 (t60) REVERT: F 77 MET cc_start: 0.4870 (ppp) cc_final: 0.2060 (tmm) REVERT: F 82 MET cc_start: 0.6889 (tpt) cc_final: 0.5516 (pp-130) REVERT: F 110 GLN cc_start: 0.4254 (OUTLIER) cc_final: 0.3764 (pm20) REVERT: G 28 TYR cc_start: 0.6535 (OUTLIER) cc_final: 0.5714 (p90) REVERT: G 34 MET cc_start: 0.7970 (OUTLIER) cc_final: 0.7245 (tpt) REVERT: G 83 MET cc_start: 0.6993 (ptp) cc_final: 0.6413 (ptp) REVERT: G 93 LEU cc_start: 0.8088 (OUTLIER) cc_final: 0.7747 (pt) outliers start: 128 outliers final: 87 residues processed: 566 average time/residue: 0.6128 time to fit residues: 406.9097 Evaluate side-chains 567 residues out of total 3132 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 103 poor density : 464 time to evaluate : 0.962 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 17 ASN Chi-restraints excluded: chain A residue 18 LEU Chi-restraints excluded: chain A residue 19 THR Chi-restraints excluded: chain A residue 108 THR Chi-restraints excluded: chain A residue 117 LEU Chi-restraints excluded: chain A residue 126 VAL Chi-restraints excluded: chain A residue 132 GLU Chi-restraints excluded: chain A residue 157 PHE Chi-restraints excluded: chain A residue 229 LEU Chi-restraints excluded: chain A residue 318 PHE Chi-restraints excluded: chain A residue 336 CYS Chi-restraints excluded: chain A residue 392 PHE Chi-restraints excluded: chain A residue 516 GLU Chi-restraints excluded: chain A residue 531 THR Chi-restraints excluded: chain A residue 576 VAL Chi-restraints excluded: chain A residue 581 THR Chi-restraints excluded: chain A residue 590 CYS Chi-restraints excluded: chain A residue 641 ASN Chi-restraints excluded: chain A residue 691 SER Chi-restraints excluded: chain A residue 705 VAL Chi-restraints excluded: chain A residue 787 GLN Chi-restraints excluded: chain A residue 849 LEU Chi-restraints excluded: chain A residue 965 GLN Chi-restraints excluded: chain A residue 990 GLU Chi-restraints excluded: chain A residue 1072 GLU Chi-restraints excluded: chain B residue 29 THR Chi-restraints excluded: chain B residue 81 ASN Chi-restraints excluded: chain B residue 126 VAL Chi-restraints excluded: chain B residue 127 VAL Chi-restraints excluded: chain B residue 131 CYS Chi-restraints excluded: chain B residue 157 PHE Chi-restraints excluded: chain B residue 164 ASN Chi-restraints excluded: chain B residue 208 ILE Chi-restraints excluded: chain B residue 267 VAL Chi-restraints excluded: chain B residue 271 GLN Chi-restraints excluded: chain B residue 367 VAL Chi-restraints excluded: chain B residue 581 THR Chi-restraints excluded: chain B residue 617 CYS Chi-restraints excluded: chain B residue 671 CYS Chi-restraints excluded: chain B residue 709 ASN Chi-restraints excluded: chain B residue 785 VAL Chi-restraints excluded: chain B residue 821 LEU Chi-restraints excluded: chain B residue 878 LEU Chi-restraints excluded: chain B residue 1066 THR Chi-restraints excluded: chain B residue 1073 LYS Chi-restraints excluded: chain C residue 15 CYS Chi-restraints excluded: chain C residue 41 LYS Chi-restraints excluded: chain C residue 108 THR Chi-restraints excluded: chain C residue 126 VAL Chi-restraints excluded: chain C residue 127 VAL Chi-restraints excluded: chain C residue 173 GLN Chi-restraints excluded: chain C residue 187 LEU Chi-restraints excluded: chain C residue 210 VAL Chi-restraints excluded: chain C residue 267 VAL Chi-restraints excluded: chain C residue 320 VAL Chi-restraints excluded: chain C residue 335 LEU Chi-restraints excluded: chain C residue 346 ARG Chi-restraints excluded: chain C residue 347 PHE Chi-restraints excluded: chain C residue 368 LEU Chi-restraints excluded: chain C residue 392 PHE Chi-restraints excluded: chain C residue 403 ARG Chi-restraints excluded: chain C residue 423 TYR Chi-restraints excluded: chain C residue 425 LEU Chi-restraints excluded: chain C residue 436 TRP Chi-restraints excluded: chain C residue 465 GLU Chi-restraints excluded: chain C residue 488 CYS Chi-restraints excluded: chain C residue 581 THR Chi-restraints excluded: chain C residue 590 CYS Chi-restraints excluded: chain C residue 645 THR Chi-restraints excluded: chain C residue 709 ASN Chi-restraints excluded: chain C residue 724 THR Chi-restraints excluded: chain C residue 754 LEU Chi-restraints excluded: chain C residue 779 GLN Chi-restraints excluded: chain C residue 791 THR Chi-restraints excluded: chain C residue 850 ILE Chi-restraints excluded: chain C residue 900 MET Chi-restraints excluded: chain C residue 931 ILE Chi-restraints excluded: chain C residue 937 SER Chi-restraints excluded: chain C residue 963 VAL Chi-restraints excluded: chain C residue 973 ILE Chi-restraints excluded: chain C residue 990 GLU Chi-restraints excluded: chain C residue 994 ASP Chi-restraints excluded: chain C residue 1014 ARG Chi-restraints excluded: chain C residue 1136 THR Chi-restraints excluded: chain D residue 1 GLU Chi-restraints excluded: chain D residue 18 LEU Chi-restraints excluded: chain D residue 48 ILE Chi-restraints excluded: chain D residue 69 ILE Chi-restraints excluded: chain D residue 90 THR Chi-restraints excluded: chain D residue 113 LEU Chi-restraints excluded: chain E residue 2 VAL Chi-restraints excluded: chain E residue 6 GLU Chi-restraints excluded: chain E residue 37 VAL Chi-restraints excluded: chain E residue 77 MET Chi-restraints excluded: chain E residue 99 TRP Chi-restraints excluded: chain F residue 67 VAL Chi-restraints excluded: chain F residue 95 CYS Chi-restraints excluded: chain F residue 110 GLN Chi-restraints excluded: chain G residue 28 TYR Chi-restraints excluded: chain G residue 34 MET Chi-restraints excluded: chain G residue 93 LEU Chi-restraints excluded: chain G residue 100 SER Chi-restraints excluded: chain G residue 116 VAL Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 354 random chunks: chunk 56 optimal weight: 1.9990 chunk 263 optimal weight: 0.6980 chunk 350 optimal weight: 9.9990 chunk 227 optimal weight: 0.8980 chunk 252 optimal weight: 20.0000 chunk 273 optimal weight: 2.9990 chunk 321 optimal weight: 8.9990 chunk 184 optimal weight: 1.9990 chunk 185 optimal weight: 4.9990 chunk 165 optimal weight: 2.9990 chunk 206 optimal weight: 20.0000 overall best weight: 1.7186 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 115 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 205 HIS A 580 GLN A 641 ASN A1088 HIS ** B 394 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 519 HIS B 907 ASN B 955 ASN C 66 HIS C1083 HIS Total number of N/Q/H flips: 9 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4471 r_free = 0.4471 target = 0.198038 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 67)----------------| | r_work = 0.4196 r_free = 0.4196 target = 0.162966 restraints weight = 52042.651| |-----------------------------------------------------------------------------| r_work (start): 0.3609 rms_B_bonded: 3.01 r_work: 0.3481 rms_B_bonded: 2.74 restraints_weight: 0.5000 r_work: 0.3349 rms_B_bonded: 3.94 restraints_weight: 0.2500 r_work (final): 0.3349 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7997 moved from start: 0.4318 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.055 29091 Z= 0.256 Angle : 0.753 12.813 39687 Z= 0.377 Chirality : 0.049 0.264 4562 Planarity : 0.005 0.061 5055 Dihedral : 6.142 81.551 4667 Min Nonbonded Distance : 2.364 Molprobity Statistics. All-atom Clashscore : 9.38 Ramachandran Plot: Outliers : 0.03 % Allowed : 6.81 % Favored : 93.16 % Rotamer: Outliers : 3.70 % Allowed : 24.19 % Favored : 72.11 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.03 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -1.50 (0.14), residues: 3522 helix: 0.85 (0.21), residues: 696 sheet: -0.68 (0.18), residues: 785 loop : -1.87 (0.13), residues: 2041 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.016 0.001 ARG B 466 TYR 0.025 0.002 TYR C 266 PHE 0.054 0.002 PHE B 133 TRP 0.059 0.003 TRP A 436 HIS 0.008 0.001 HIS A 205 Details of bonding type rmsd covalent geometry : bond 0.00596 (29010) covalent geometry : angle 0.73858 (39489) SS BOND : bond 0.00608 ( 45) SS BOND : angle 2.00037 ( 90) hydrogen bonds : bond 0.04042 ( 879) hydrogen bonds : angle 5.26956 ( 2409) link_NAG-ASN : bond 0.00443 ( 36) link_NAG-ASN : angle 2.38320 ( 108) ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7044 Ramachandran restraints generated. 3522 Oldfield, 0 Emsley, 3522 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7044 Ramachandran restraints generated. 3522 Oldfield, 0 Emsley, 3522 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 613 residues out of total 3132 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 114 poor density : 499 time to evaluate : 1.108 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 17 ASN cc_start: 0.3793 (OUTLIER) cc_final: 0.3559 (p0) REVERT: A 102 ARG cc_start: 0.7689 (mmm-85) cc_final: 0.7436 (mmm-85) REVERT: A 118 LEU cc_start: 0.8287 (tm) cc_final: 0.8068 (tt) REVERT: A 127 VAL cc_start: 0.8554 (t) cc_final: 0.8212 (m) REVERT: A 129 LYS cc_start: 0.8550 (mmtt) cc_final: 0.8202 (tppp) REVERT: A 229 LEU cc_start: 0.7727 (OUTLIER) cc_final: 0.7400 (mt) REVERT: A 357 ARG cc_start: 0.8240 (mmm-85) cc_final: 0.7964 (mmm-85) REVERT: A 364 ASP cc_start: 0.8176 (t0) cc_final: 0.7766 (t0) REVERT: A 516 GLU cc_start: 0.7604 (OUTLIER) cc_final: 0.6640 (tm-30) REVERT: A 571 ASP cc_start: 0.8211 (m-30) cc_final: 0.7649 (t70) REVERT: A 574 ASP cc_start: 0.8147 (t0) cc_final: 0.7853 (t0) REVERT: A 755 GLN cc_start: 0.8216 (mp10) cc_final: 0.7962 (mp10) REVERT: A 773 GLU cc_start: 0.7974 (tp30) cc_final: 0.7467 (OUTLIER) REVERT: A 780 GLU cc_start: 0.8206 (tp30) cc_final: 0.7567 (tp30) REVERT: A 790 LYS cc_start: 0.8324 (tptt) cc_final: 0.7966 (mmmm) REVERT: A 854 LYS cc_start: 0.8770 (tttm) cc_final: 0.8542 (ttmm) REVERT: A 868 GLU cc_start: 0.8193 (mm-30) cc_final: 0.7908 (mm-30) REVERT: A 921 LYS cc_start: 0.8461 (mmmm) cc_final: 0.8227 (mmmm) REVERT: A 988 GLU cc_start: 0.7772 (pp20) cc_final: 0.7457 (tm-30) REVERT: A 990 GLU cc_start: 0.8214 (OUTLIER) cc_final: 0.7833 (mp0) REVERT: A 1107 ARG cc_start: 0.7917 (mtt180) cc_final: 0.7716 (mtt180) REVERT: B 30 ASN cc_start: 0.8125 (t0) cc_final: 0.7637 (t0) REVERT: B 52 GLN cc_start: 0.8328 (tm-30) cc_final: 0.7752 (tm-30) REVERT: B 81 ASN cc_start: 0.8232 (OUTLIER) cc_final: 0.7856 (p0) REVERT: B 102 ARG cc_start: 0.7307 (mtt180) cc_final: 0.7067 (mtt-85) REVERT: B 104 TRP cc_start: 0.8418 (m-90) cc_final: 0.8142 (m-90) REVERT: B 129 LYS cc_start: 0.8429 (mmmt) cc_final: 0.8075 (mtmm) REVERT: B 188 ARG cc_start: 0.8587 (ptp90) cc_final: 0.8151 (mtt-85) REVERT: B 224 GLU cc_start: 0.7549 (mm-30) cc_final: 0.7204 (mm-30) REVERT: B 237 ARG cc_start: 0.8591 (mtp180) cc_final: 0.8276 (mtp-110) REVERT: B 280 ASN cc_start: 0.7194 (t0) cc_final: 0.6974 (t0) REVERT: B 281 GLU cc_start: 0.7238 (pm20) cc_final: 0.7002 (pm20) REVERT: B 340 GLU cc_start: 0.7698 (tm-30) cc_final: 0.7161 (tm-30) REVERT: B 378 LYS cc_start: 0.8236 (mmmm) cc_final: 0.7998 (mtpp) REVERT: B 501 TYR cc_start: 0.7845 (m-10) cc_final: 0.7539 (m-10) REVERT: B 558 LYS cc_start: 0.8687 (mtmt) cc_final: 0.8387 (mtmm) REVERT: B 654 GLU cc_start: 0.7386 (mm-30) cc_final: 0.7098 (mp0) REVERT: B 762 GLN cc_start: 0.7807 (pp30) cc_final: 0.7502 (pp30) REVERT: B 808 ASP cc_start: 0.8027 (t0) cc_final: 0.7739 (t0) REVERT: B 947 LYS cc_start: 0.8488 (mtpp) cc_final: 0.8240 (mtmm) REVERT: B 979 ASP cc_start: 0.7644 (t0) cc_final: 0.7170 (t0) REVERT: B 983 ARG cc_start: 0.8045 (mtm110) cc_final: 0.7764 (ttm-80) REVERT: C 129 LYS cc_start: 0.7724 (mmtt) cc_final: 0.7444 (mptt) REVERT: C 218 GLN cc_start: 0.8269 (OUTLIER) cc_final: 0.8012 (mm110) REVERT: C 237 ARG cc_start: 0.7851 (mtm110) cc_final: 0.7512 (mtp85) REVERT: C 239 GLN cc_start: 0.8183 (pt0) cc_final: 0.7919 (tt0) REVERT: C 320 VAL cc_start: 0.8743 (OUTLIER) cc_final: 0.8421 (m) REVERT: C 324 GLU cc_start: 0.7815 (mm-30) cc_final: 0.7486 (mm-30) REVERT: C 425 LEU cc_start: 0.7178 (OUTLIER) cc_final: 0.6863 (pp) REVERT: C 558 LYS cc_start: 0.8495 (pttm) cc_final: 0.7980 (pttm) REVERT: C 578 ASP cc_start: 0.7852 (t0) cc_final: 0.7438 (t0) REVERT: C 654 GLU cc_start: 0.7871 (mp0) cc_final: 0.7509 (pm20) REVERT: C 754 LEU cc_start: 0.7840 (OUTLIER) cc_final: 0.7630 (mm) REVERT: C 773 GLU cc_start: 0.8335 (tt0) cc_final: 0.8110 (tt0) REVERT: C 779 GLN cc_start: 0.8523 (OUTLIER) cc_final: 0.8251 (tm-30) REVERT: C 814 LYS cc_start: 0.8018 (mmtm) cc_final: 0.7430 (mppt) REVERT: C 872 GLN cc_start: 0.8447 (tt0) cc_final: 0.8131 (mt0) REVERT: C 957 GLN cc_start: 0.8194 (tt0) cc_final: 0.7818 (tt0) REVERT: C 976 VAL cc_start: 0.8736 (t) cc_final: 0.8464 (m) REVERT: C 990 GLU cc_start: 0.7833 (OUTLIER) cc_final: 0.7207 (mp0) REVERT: C 1002 GLN cc_start: 0.8437 (tt0) cc_final: 0.8167 (tp40) REVERT: C 1019 ARG cc_start: 0.8246 (ttp-110) cc_final: 0.8022 (ttm110) REVERT: C 1041 ASP cc_start: 0.8198 (t0) cc_final: 0.7673 (t0) REVERT: C 1073 LYS cc_start: 0.8577 (mtpp) cc_final: 0.8341 (mtmm) REVERT: C 1125 ASN cc_start: 0.8855 (OUTLIER) cc_final: 0.8484 (p0) REVERT: D 33 GLU cc_start: 0.7927 (tm-30) cc_final: 0.7606 (tm-30) REVERT: D 34 MET cc_start: 0.8433 (ttm) cc_final: 0.8121 (ttp) REVERT: D 82 MET cc_start: 0.7170 (ppp) cc_final: 0.6673 (ppp) REVERT: E 99 TRP cc_start: 0.4886 (OUTLIER) cc_final: 0.3469 (t60) REVERT: F 77 MET cc_start: 0.5241 (ppp) cc_final: 0.4793 (ppp) REVERT: F 82 MET cc_start: 0.7052 (tpt) cc_final: 0.5634 (pp-130) REVERT: F 110 GLN cc_start: 0.4512 (OUTLIER) cc_final: 0.4030 (pm20) REVERT: G 28 TYR cc_start: 0.6537 (OUTLIER) cc_final: 0.5781 (p90) REVERT: G 34 MET cc_start: 0.7963 (OUTLIER) cc_final: 0.7129 (tpt) REVERT: G 83 MET cc_start: 0.7167 (ptp) cc_final: 0.6553 (ptp) REVERT: G 93 LEU cc_start: 0.7759 (OUTLIER) cc_final: 0.7456 (pt) outliers start: 114 outliers final: 81 residues processed: 588 average time/residue: 0.6098 time to fit residues: 421.6888 Evaluate side-chains 576 residues out of total 3132 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 97 poor density : 479 time to evaluate : 0.965 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 17 ASN Chi-restraints excluded: chain A residue 18 LEU Chi-restraints excluded: chain A residue 19 THR Chi-restraints excluded: chain A residue 108 THR Chi-restraints excluded: chain A residue 117 LEU Chi-restraints excluded: chain A residue 126 VAL Chi-restraints excluded: chain A residue 157 PHE Chi-restraints excluded: chain A residue 229 LEU Chi-restraints excluded: chain A residue 318 PHE Chi-restraints excluded: chain A residue 336 CYS Chi-restraints excluded: chain A residue 516 GLU Chi-restraints excluded: chain A residue 531 THR Chi-restraints excluded: chain A residue 576 VAL Chi-restraints excluded: chain A residue 581 THR Chi-restraints excluded: chain A residue 590 CYS Chi-restraints excluded: chain A residue 641 ASN Chi-restraints excluded: chain A residue 691 SER Chi-restraints excluded: chain A residue 705 VAL Chi-restraints excluded: chain A residue 787 GLN Chi-restraints excluded: chain A residue 849 LEU Chi-restraints excluded: chain A residue 965 GLN Chi-restraints excluded: chain A residue 990 GLU Chi-restraints excluded: chain A residue 1072 GLU Chi-restraints excluded: chain B residue 81 ASN Chi-restraints excluded: chain B residue 126 VAL Chi-restraints excluded: chain B residue 127 VAL Chi-restraints excluded: chain B residue 157 PHE Chi-restraints excluded: chain B residue 267 VAL Chi-restraints excluded: chain B residue 271 GLN Chi-restraints excluded: chain B residue 338 PHE Chi-restraints excluded: chain B residue 367 VAL Chi-restraints excluded: chain B residue 393 THR Chi-restraints excluded: chain B residue 581 THR Chi-restraints excluded: chain B residue 671 CYS Chi-restraints excluded: chain B residue 709 ASN Chi-restraints excluded: chain B residue 785 VAL Chi-restraints excluded: chain B residue 821 LEU Chi-restraints excluded: chain B residue 878 LEU Chi-restraints excluded: chain B residue 973 ILE Chi-restraints excluded: chain B residue 1066 THR Chi-restraints excluded: chain B residue 1073 LYS Chi-restraints excluded: chain B residue 1100 THR Chi-restraints excluded: chain C residue 15 CYS Chi-restraints excluded: chain C residue 41 LYS Chi-restraints excluded: chain C residue 108 THR Chi-restraints excluded: chain C residue 126 VAL Chi-restraints excluded: chain C residue 127 VAL Chi-restraints excluded: chain C residue 173 GLN Chi-restraints excluded: chain C residue 187 LEU Chi-restraints excluded: chain C residue 210 VAL Chi-restraints excluded: chain C residue 218 GLN Chi-restraints excluded: chain C residue 267 VAL Chi-restraints excluded: chain C residue 320 VAL Chi-restraints excluded: chain C residue 335 LEU Chi-restraints excluded: chain C residue 346 ARG Chi-restraints excluded: chain C residue 347 PHE Chi-restraints excluded: chain C residue 368 LEU Chi-restraints excluded: chain C residue 392 PHE Chi-restraints excluded: chain C residue 423 TYR Chi-restraints excluded: chain C residue 425 LEU Chi-restraints excluded: chain C residue 436 TRP Chi-restraints excluded: chain C residue 465 GLU Chi-restraints excluded: chain C residue 488 CYS Chi-restraints excluded: chain C residue 581 THR Chi-restraints excluded: chain C residue 590 CYS Chi-restraints excluded: chain C residue 709 ASN Chi-restraints excluded: chain C residue 724 THR Chi-restraints excluded: chain C residue 754 LEU Chi-restraints excluded: chain C residue 779 GLN Chi-restraints excluded: chain C residue 791 THR Chi-restraints excluded: chain C residue 850 ILE Chi-restraints excluded: chain C residue 900 MET Chi-restraints excluded: chain C residue 931 ILE Chi-restraints excluded: chain C residue 937 SER Chi-restraints excluded: chain C residue 963 VAL Chi-restraints excluded: chain C residue 973 ILE Chi-restraints excluded: chain C residue 990 GLU Chi-restraints excluded: chain C residue 1125 ASN Chi-restraints excluded: chain C residue 1136 THR Chi-restraints excluded: chain D residue 1 GLU Chi-restraints excluded: chain D residue 48 ILE Chi-restraints excluded: chain D residue 69 ILE Chi-restraints excluded: chain D residue 90 THR Chi-restraints excluded: chain D residue 113 LEU Chi-restraints excluded: chain E residue 2 VAL Chi-restraints excluded: chain E residue 6 GLU Chi-restraints excluded: chain E residue 37 VAL Chi-restraints excluded: chain E residue 77 MET Chi-restraints excluded: chain E residue 99 TRP Chi-restraints excluded: chain F residue 67 VAL Chi-restraints excluded: chain F residue 95 CYS Chi-restraints excluded: chain F residue 110 GLN Chi-restraints excluded: chain G residue 28 TYR Chi-restraints excluded: chain G residue 34 MET Chi-restraints excluded: chain G residue 93 LEU Chi-restraints excluded: chain G residue 100 SER Chi-restraints excluded: chain G residue 116 VAL Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 354 random chunks: chunk 203 optimal weight: 0.9980 chunk 251 optimal weight: 50.0000 chunk 28 optimal weight: 1.9990 chunk 159 optimal weight: 0.0970 chunk 328 optimal weight: 0.6980 chunk 4 optimal weight: 0.9990 chunk 12 optimal weight: 3.9990 chunk 24 optimal weight: 0.7980 chunk 74 optimal weight: 3.9990 chunk 33 optimal weight: 2.9990 chunk 264 optimal weight: 0.9980 overall best weight: 0.7178 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 30 ASN A 115 GLN A 641 ASN B 343 ASN ** B 394 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 477 ASN B 519 HIS B 907 ASN B 955 ASN C 66 HIS C 641 ASN C1101 HIS Total number of N/Q/H flips: 11 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4493 r_free = 0.4493 target = 0.199875 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 85)----------------| | r_work = 0.4208 r_free = 0.4208 target = 0.164164 restraints weight = 52521.396| |-----------------------------------------------------------------------------| r_work (start): 0.3636 rms_B_bonded: 3.60 r_work: 0.3509 rms_B_bonded: 3.36 restraints_weight: 0.5000 r_work: 0.3372 rms_B_bonded: 4.36 restraints_weight: 0.2500 r_work (final): 0.3372 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8005 moved from start: 0.4352 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.059 29091 Z= 0.152 Angle : 0.714 14.124 39687 Z= 0.353 Chirality : 0.047 0.427 4562 Planarity : 0.005 0.061 5055 Dihedral : 6.003 81.573 4667 Min Nonbonded Distance : 2.336 Molprobity Statistics. All-atom Clashscore : 8.72 Ramachandran Plot: Outliers : 0.03 % Allowed : 6.22 % Favored : 93.75 % Rotamer: Outliers : 3.37 % Allowed : 24.94 % Favored : 71.69 % 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: -1.38 (0.14), residues: 3522 helix: 0.98 (0.21), residues: 696 sheet: -0.68 (0.18), residues: 780 loop : -1.77 (0.13), residues: 2046 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.015 0.001 ARG B 466 TYR 0.025 0.001 TYR B 170 PHE 0.039 0.001 PHE C 541 TRP 0.044 0.002 TRP A 436 HIS 0.008 0.001 HIS A 205 Details of bonding type rmsd covalent geometry : bond 0.00359 (29010) covalent geometry : angle 0.69577 (39489) SS BOND : bond 0.00459 ( 45) SS BOND : angle 1.94334 ( 90) hydrogen bonds : bond 0.03418 ( 879) hydrogen bonds : angle 5.18150 ( 2409) link_NAG-ASN : bond 0.00318 ( 36) link_NAG-ASN : angle 2.68777 ( 108) Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 13630.28 seconds wall clock time: 231 minutes 20.47 seconds (13880.47 seconds total)